Mercurial > repos > deepakjadmin > mayatool3_test2
view data/SampleFPCount.sdf @ 0:4816e4a8ae95 draft default tip
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| author | deepakjadmin |
|---|---|
| date | Wed, 20 Jan 2016 09:23:18 -0500 |
| parents | |
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Elinogrel NPC 12051113412D 34 37 0 0 0 0 999 V2000 5.1112 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1112 1.5200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3967 1.1075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6822 1.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9678 1.1075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2533 1.5200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 1.1075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8244 1.5200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 0.2825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8244 -0.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 0.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6046 -0.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6046 -0.9550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3191 -1.3675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0335 -0.9550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0335 -0.1300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7480 -1.3675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4625 -0.9550 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8750 -1.6695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0500 -0.2406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1769 -0.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2632 0.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0701 0.4495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4826 -0.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3031 -0.3512 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.9306 -0.8781 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 -1.3675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8244 -0.9550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2533 -0.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2533 -0.9550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9678 0.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6822 -0.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3967 0.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1112 -0.1300 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 21 26 1 0 0 0 0 13 27 2 0 0 0 0 27 28 1 0 0 0 0 10 28 2 0 0 0 0 9 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 5 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 3 33 2 0 0 0 0 33 34 1 0 0 0 0 M END > <Name> Elinogrel > <MolecularFormula> C20H15ClFN5O5S2 > <MolecularWeight> 523.95 > <ExactMass> 523.0187 > <HeavyAtoms> 34 > <Rings> 4 > <AromaticRings> 4 > <MolecularVolume> 389.73 > <RotatableBonds> 6 > <HydrogenBondDonors> 4 > <HydrogenBondAcceptors> 10 > <SLogP> 5.81 > <SMR> 128.53 > <TPSA> 142.16 > <Fsp3Carbons> 0.05 > <Sp3Carbons> 1 > <MolecularComplexity> 86 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;283;NumericalValues;IDsAndValuesString;C Cl F N O S C:C C:N C:S C=O CCl CF CN CS NS O=S C:C:C C:C:N C:C:S C:C=O C:CCl C:CF C:CN C:CS C:N:C C:NC C:S:C CNC CNS CS=O CSN ClC:S N:C:N N:C=O NC=O NCN NS=O O=S=O S:CS C:C:C:C C:C:C:N C:C:C:S C:C:C=O C:C:CCl C:C:CF C:C:CN C:C:CS C:C:N:C C:C:NC C:C:S:C C:CN:C C:CNC C:CS=O C:CSN C:N:C:N C:N:C=O C:S:CCl C:S:CS CN:C:N CN:C=O CNC=O CNCN CNS=O CNSC FC:CN NCNS NSC:S O=CNS O=SC:S C:C:C:C:C C:C:C:C:N C:C:C:C:S C:C:C:C=O C:C:C:CCl C:C:C:CF C:C:C:CN C:C:C:CS C:C:C:N:C C:C:C:NC C:C:CN:C C:C:CNC C:C:CS=O C:C:CSN C:C:N:C:N C:C:N:C=O C:C:NC:C C:C:S:CCl C:C:S:CS C:CN:C:N C:CN:C=O C:CNC=O C:CNCN C:CSNC C:N:C:N:C C:N:C:NC C:S:CS=O C:S:CSN CNC:CF CNCNS CNSC:S CSNC=O CSNCN ClC:S:CS N:C:C:C:N N:C:C:C=O N:C:C:CN N:C:N:C=O NCNS=O O=C:N:C=O O=CNS=O C:C:C:C:C:C C:C:C:C:C:N C:C:C:C:C=O C:C:C:C:CF C:C:C:C:CN C:C:C:C:N:C C:C:C:C:NC C:C:C:C:S:C C:C:C:CN:C C:C:C:CNC C:C:C:CS=O C:C:C:CSN C:C:C:N:C:N C:C:C:N:C=O C:C:C:NC:C C:C:C:S:CCl C:C:CN:C:C C:C:CN:C:N C:C:CN:C=O C:C:CNC=O C:C:CNCN C:C:CSNC C:C:N:C:N:C C:C:N:C:NC C:C:S:CS=O C:C:S:CSN C:CN:C:N:C C:CNCNS C:CSNC=O C:CSNCN C:N:C:C:C=O C:N:C:C:CN C:N:C:N:C=O C:S:CSNC CN:C:C:C:N CNC:C:C:N CNCNS=O CNCNSC ClC:C:C:CS ClC:S:CS=O ClC:S:CSN FC:C:C:C:N FC:C:C:C=O NC:C:C:CN NCNSC:S O=CNSC:S S:C:C:C:CS C:C:C:C:C:C:C C:C:C:C:C:C:N C:C:C:C:C:C=O C:C:C:C:C:CF C:C:C:C:C:CN C:C:C:C:C:N:C C:C:C:C:C:NC C:C:C:C:CN:C C:C:C:C:CNC C:C:C:C:N:C:N C:C:C:C:N:C=O C:C:C:C:NC:C C:C:C:CN:C:C C:C:C:CN:C:N C:C:C:CN:C=O C:C:C:CNC=O C:C:C:CNCN C:C:C:CSNC C:C:C:N:C:N:C C:C:C:N:C:NC C:C:C:NC:C:C C:C:CN:C:N:C C:C:CNCNS C:C:CSNC=O C:C:CSNCN C:C:N:C:N:C=O C:C:N:C:NC:C C:C:S:CSNC C:CN:C:C:C:N C:CNCNS=O C:CNCNSC C:CSNCNC C:N:C:C:C:CF C:N:C:C:C:NC C:N:C:C:CNC C:NC:C:C:CN C:S:CSNC=O C:S:CSNCN CN:C:C:C:CF CNC:C:C:CN CNCNSC:S CNSC:S:CCl ClC:C:C:C:S:C ClC:C:C:CS=O ClC:C:C:CSN N:C:C:C:C:CN N:C:C:C:N:C=O N:C:N:C:C:C=O N:C:N:C:C:CN NC:C:C:C:C=O NC:C:C:N:C=O NSC:C:C:C:S O=C:C:C:N:C=O O=SC:C:C:C:S SC:C:C:C:S:C C:C:C:C:C:C:C:C C:C:C:C:C:C:C:N C:C:C:C:C:C:C=O C:C:C:C:C:C:N:C C:C:C:C:C:C:NC C:C:C:C:C:CN:C C:C:C:C:C:CNC C:C:C:C:C:N:C:N C:C:C:C:C:N:C=O C:C:C:C:C:NC:C C:C:C:C:CN:C:C C:C:C:C:CN:C:N C:C:C:C:CN:C=O C:C:C:C:CNC=O C:C:C:C:CNCN C:C:C:C:N:C:N:C C:C:C:C:N:C:NC C:C:C:C:NC:C:C C:C:C:CN:C:C:C C:C:C:CN:C:N:C C:C:C:CNCNS C:C:C:CSNC=O C:C:C:CSNCN C:C:C:N:C:N:C:C C:C:C:N:C:N:C=O C:C:C:N:C:NC:C C:C:CN:C:C:C:N C:C:CN:C:N:C:C C:C:CNCNS=O C:C:CNCNSC C:C:CSNCNC C:C:NC:C:C:CN C:C:S:CSNC=O C:C:S:CSNCN C:CN:C:C:C:CF C:CN:C:C:C:N:C C:CNCNSC:C C:CNCNSC:S C:N:C:C:C:C:CN C:N:C:N:C:C:CN C:NC:C:C:CNC C:S:CSNCNC CN:C:C:C:C:CN CN:C:C:C:N:C:N CN:C:C:C:N:C=O CN:C:N:C:C:C=O CN:C:N:C:C:CN CNC:C:C:C:C:N CNC:C:C:C:C=O CNC:C:C:N:C:N CNC:C:C:N:C=O CNSC:C:C:C:S CNSC:C:C:CCl ClC:S:CSNC=O ClC:S:CSNCN FC:C:C:C:C:C:C FC:C:C:C:C:C:N FC:C:C:C:C:C=O FC:C:C:C:C:CN FC:C:C:C:N:C:N FC:C:C:C:N:C=O N:C:C:C:C:C:C:C N:C:NC:C:C:CN NC:C:C:C:C:C:C NC:C:C:CN:C=O NC:C:C:CNC=O NC:C:C:CNCN NSC:C:C:C:S:C O=C:C:C:N:C:N:C O=C:N:C:C:C:N:C O=SC:C:C:C:S:C;20 1 1 5 5 2 16 4 2 3 1 1 6 1 1 2 16 3 2 1 1 2 6 1 2 2 1 2 1 2 1 1 1 3 2 1 2 1 1 15 5 2 2 1 2 6 1 3 1 2 4 4 2 1 2 3 1 1 1 2 1 1 2 1 1 1 1 1 2 14 4 1 2 1 3 6 1 5 2 4 4 2 1 3 3 2 1 1 2 4 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 4 4 2 2 8 4 2 1 4 4 2 1 4 5 4 1 2 2 4 2 2 1 1 2 2 1 2 2 1 1 1 1 1 1 1 1 2 1 1 2 1 3 1 2 1 1 1 3 3 2 2 3 4 2 4 6 4 4 4 2 2 4 2 2 1 3 2 4 2 2 1 1 1 4 1 2 4 2 1 3 1 1 4 1 1 1 2 1 1 1 2 1 3 1 1 1 2 1 1 1 2 1 1 2 1 3 2 2 2 4 4 4 2 2 4 2 2 3 2 4 4 2 2 1 1 2 2 4 2 4 4 2 1 2 1 1 2 2 2 2 3 1 4 1 2 1 1 1 1 3 2 1 1 1 1 1 1 1 1 1 1 3 3 1 2 3 4 2 2 1 1 1 2 $$$$ Rolapitant NPC 12051113412D 35 38 0 0 0 0 999 V2000 -2.9758 -4.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6903 -4.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4028 -4.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4019 -5.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6827 -6.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -5.6334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0958 -2.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0958 -3.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3838 -4.2292 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6718 -3.8208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6718 -2.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7528 -4.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0593 -2.0920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3832 -2.5724 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7174 -2.0779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9820 -1.2918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8112 -1.3006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3032 -0.6383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0359 -4.3482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3239 -4.7649 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3930 -4.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3288 -5.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1031 -4.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8195 -4.3697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8249 -3.5439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1078 -3.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 -3.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1098 -2.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 -1.4750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9333 -2.3000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2833 -2.3000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5313 -4.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2417 -5.1958 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1125 -5.4958 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9375 -4.0667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 16 17 1 0 0 0 0 17 13 1 0 0 0 0 2 3 1 0 0 0 0 17 18 2 0 0 0 0 12 19 1 0 0 0 0 3 4 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 7 14 1 0 0 0 0 20 22 1 1 0 0 0 8 9 1 0 0 0 0 21 23 2 0 0 0 0 9 10 1 0 0 0 0 23 24 1 0 0 0 0 10 11 1 0 0 0 0 24 25 2 0 0 0 0 11 14 1 0 0 0 0 25 26 1 0 0 0 0 9 1 1 6 0 0 0 26 27 2 0 0 0 0 27 21 1 0 0 0 0 4 5 1 0 0 0 0 26 28 1 0 0 0 0 9 12 1 1 0 0 0 28 29 1 0 0 0 0 14 13 1 1 0 0 0 28 30 1 0 0 0 0 1 2 2 0 0 0 0 28 31 1 0 0 0 0 5 6 2 0 0 0 0 24 32 1 0 0 0 0 6 1 1 0 0 0 0 32 33 1 0 0 0 0 7 8 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 14 15 1 6 0 0 0 15 16 1 0 0 0 0 M END > <Name> Rolapitant > <MolecularFormula> C25H26F6N2O2 > <MolecularWeight> 500.48 > <ExactMass> 500.1898 > <HeavyAtoms> 35 > <Rings> 4 > <AromaticRings> 2 > <MolecularVolume> 427.34 > <RotatableBonds> 7 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 4 > <SLogP> 6.59 > <SMR> 117.77 > <TPSA> 50.36 > <Fsp3Carbons> 0.48 > <Sp3Carbons> 12 > <MolecularComplexity> 67 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;199;NumericalValues;IDsAndValuesString;C F N O C:C C=O CC CF CN CO C:C:C C:CC CC=O CCC CCF CCN CCO CNC COC FCF NC=O C:C:C:C C:C:CC C:CCC C:CCF C:CCN C:CCO CCC=O CCCC CCCN CCCO CCNC CCOC CNC=O NCCN NCCO C:C:C:C:C C:C:C:CC C:C:CCC C:C:CCF C:C:CCN C:C:CCO C:CCCC C:CCCO C:CCNC C:CCOC CC:C:CC CCCC=O CCCCC CCCCN CCCCO CCCNC CCCOC CCNC=O CCNCC CCOCC CNCCN CNCCO COCCN C:C:C:C:C:C C:C:C:C:CC C:C:C:CCC C:C:C:CCF C:C:C:CCN C:C:C:CCO C:C:CCCC C:C:CCCO C:C:CCNC C:C:CCOC C:CCCCC C:CCCOC C:CCNCC C:CCOCC CC:C:CCC CC:C:CCF CC:C:CCO CCCCC=O CCCCCC CCCCCN CCCCCO CCCCNC CCCCOC CCCNC=O CCCNCC CCCOCC CCNCCN CCNCCO CCOCCN CNCCNC CNCCOC NCCCC=O NCCCCN NCCNC=O C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:CCC C:C:C:C:CCF C:C:C:C:CCN C:C:C:C:CCO C:C:C:CCCC C:C:C:CCCO C:C:C:CCNC C:C:C:CCOC C:C:CCCCC C:C:CCCOC C:C:CCNCC C:C:CCOCC C:CCCCCC C:CCCCCN C:CCCOCC C:CCNCCC C:CCNCCN C:CCOCCC C:CCOCCN CC:C:C:C:CC CC:C:CCOC CCC:C:CCF CCCCCC=O CCCCCCC CCCCCCN CCCCCCO CCCCCNC CCCCCOC CCCCNC=O CCCCNCC CCCCOCC CCCNCCC CCCNCCN CCCNCCO CCNCCNC CCNCCOC CCOCCNC CNCCCCN CNCCNC=O FCC:C:CCF FCC:C:CCO NCCCCC=O NCCCCCN NCCCCCO NCCNCCO O=CCCCNC C:C:C:C:C:CCC C:C:C:C:C:CCF C:C:C:C:C:CCN C:C:C:C:C:CCO C:C:C:C:CCCC C:C:C:C:CCCO C:C:C:C:CCNC C:C:C:C:CCOC C:C:C:CCCCC C:C:C:CCCOC C:C:C:CCNCC C:C:C:CCOCC C:C:CCCCCC C:C:CCCCCN C:C:CCCOCC C:C:CCNCCC C:C:CCNCCN C:C:CCOCCC C:C:CCOCCN C:CCCCCCC C:CCCCCNC C:CCCOCC:C C:CCNCCCC C:CCNCCNC C:CCOCCCC C:CCOCCNC CC:C:C:C:C:C:C CC:C:C:C:CCC CC:C:C:C:CCF CC:C:C:C:CCO CC:C:CCOCC CCCCCCC=O CCCCCCCC CCCCCCCN CCCCCCCO CCCCCCNC CCCCCCOC CCCCCNC=O CCCCCNCC CCCCCOCC CCCCNCCC CCCCNCCO CCCNCCNC CCCNCCOC CCNCCCCN CCNCCNC=O CCNCCNCC CCNCCOCC CNCCCCC=O CNCCCCCN CNCCCCCO CNCCNCCO COCC:C:CCF COCCCCCN COCCNCCN NCCCCCNC NCCCCNC=O NCCCCNCC;25 6 2 2 12 1 13 6 4 2 12 8 1 11 6 8 3 2 1 6 1 12 8 6 12 2 2 1 8 6 2 8 3 1 1 1 12 8 6 12 2 2 2 2 2 2 3 1 7 5 1 4 2 3 5 2 2 1 1 2 8 6 12 2 2 2 2 2 2 2 2 2 2 2 12 2 2 6 6 1 3 1 1 7 4 4 1 2 1 1 1 1 1 2 4 6 12 2 2 2 2 2 2 2 2 2 2 4 2 4 4 2 4 2 3 2 6 1 3 2 2 6 1 1 6 2 1 1 2 4 1 2 1 1 9 6 1 1 1 1 1 3 6 1 1 2 2 2 2 2 2 2 2 4 2 4 4 2 4 2 2 2 4 4 2 2 2 4 2 12 2 2 1 2 2 1 3 2 2 6 2 1 2 1 2 1 3 3 2 1 1 1 1 6 1 1 1 1 1 $$$$ Tozasertib NPC 12051113412D 33 37 0 0 1 0 999 V2000 6.8090 1.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1321 1.6080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2020 2.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5251 2.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7782 2.5512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7083 1.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3852 1.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1013 3.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1713 3.8448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4943 4.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5643 5.1384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3112 5.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0337 5.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6357 5.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4459 5.4992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2853 6.4016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4667 6.2991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7475 3.9660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6775 3.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9306 2.7935 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2537 3.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3237 4.0871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6467 4.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1001 4.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7771 4.6799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 5.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0398 5.8524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3840 5.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7344 6.7204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2060 6.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1701 3.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5068 2.9147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3544 2.6724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 10 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 28 30 1 0 0 0 0 24 31 2 0 0 0 0 31 32 1 0 0 0 0 21 32 2 0 0 0 0 19 33 1 0 0 0 0 8 33 2 0 0 0 0 M END > <Name> Tozasertib > <MolecularFormula> C23H28N8OS > <MolecularWeight> 464.59 > <ExactMass> 464.2107 > <HeavyAtoms> 33 > <Rings> 5 > <AromaticRings> 3 > <MolecularVolume> 403.50 > <RotatableBonds> 7 > <HydrogenBondDonors> 3 > <HydrogenBondAcceptors> 9 > <SLogP> 4.49 > <SMR> 132.16 > <TPSA> 102.07 > <Fsp3Carbons> 0.39 > <Sp3Carbons> 9 > <MolecularComplexity> 79 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;249;NumericalValues;IDsAndValuesString;C N O S C:C C:N C=O CC CN CS N:N C:C:C C:C:N C:CC C:CN C:CS C:N:C C:N:N CC:N CC=O CCC CCN CNC CSC N:C:N N:CN N:CS NC=O C:C:C:C C:C:C:N C:C:CC C:C:CN C:C:CS C:C:N:C C:C:N:N C:CNC C:CSC C:N:C:N C:N:CN C:N:CS C:N:N:C CC:N:N CCC=O CCCC CCCN CCNC CNC:N CNC=O CSC:N N:N:CN NCCN C:C:C:C:C C:C:C:CN C:C:C:CS C:C:C:N:C C:C:CNC C:C:CSC C:C:N:C:N C:C:N:CS C:C:N:N:C C:CNC:C C:CNC:N C:CNC=O C:CNCC C:CSC:N C:N:C:N:C C:N:CNC C:N:CSC C:N:N:CC C:N:N:CN CC:C:C:N CC:C:CN CCCC=O CCCCC CCCCN CCCNC CCNC:N CCNCC CNC:N:N CNCCN N:C:C:C:N N:C:C:CN N:C:N:CN N:CNC:N NC:C:CN NC:N:CS C:C:C:C:C:C C:C:C:C:CN C:C:C:C:CS C:C:C:CNC C:C:C:CSC C:C:C:N:C:N C:C:C:N:CS C:C:C:N:N:C C:C:CNC:C C:C:CNC:N C:C:CNC=O C:C:CNCC C:C:CSC:N C:C:N:CSC C:C:N:N:CC C:C:N:N:CN C:CNC:N:C C:CNC:N:N C:CNCCC C:CNCCN C:CSC:N:C C:N:C:C:CN C:N:C:N:CN C:N:CNC:N C:N:CNCC C:N:N:CNC CC:C:CNC CC:N:N:CN CCCCNC CCNCCN CNC:C:C:N CNC:C:CN CNC:N:C:N CNC:N:CS CNCCNC CSC:N:CN N:CNC:N:N N:CNCCN NC:C:C:CS NCCCCC O=CCCCC C:C:C:C:C:C:C C:C:C:C:C:CN C:C:C:C:C:CS C:C:C:C:CNC C:C:C:C:CSC C:C:C:CNC=O C:C:C:CNCC C:C:C:CSC:N C:C:C:N:C:N:C C:C:C:N:CSC C:C:CNC:C:C C:C:CNC:N:C C:C:CNC:N:N C:C:CNCCC C:C:CNCCN C:C:CSC:N:C C:C:N:C:N:CN C:C:N:CSC:C C:C:N:N:CNC C:CNC:C:C:N C:CNC:C:CC C:CNC:C:CN C:CNC:N:C:N C:CNC:N:CS C:CNC:N:N:C C:CNCCCC C:CNCCNC C:CSC:N:CN C:N:C:C:CNC C:N:C:N:CNC C:N:CNC:N:N C:N:CNCCN C:N:N:CNC:N CC:C:C:N:N:C CC:C:CNC:N CC:N:N:CNC CCNC:C:C:N CCNC:C:CN CCNC:N:C:N CCNC:N:CS CCNCCNC CNC:C:C:CS CNC:C:CNC CNC:N:CSC CNCCCCC CNCCNC:N CSC:C:C:CN N:C:C:C:N:CS N:C:C:CNC:N N:C:N:C:C:CN N:C:N:CNC:N N:CNC:C:CN N:CNC:N:CS NC:C:C:N:CS NC:C:C:N:N:C NC:N:C:N:CN C:C:C:C:C:CNC C:C:C:C:C:CSC C:C:C:C:CNC=O C:C:C:C:CNCC C:C:C:C:CSC:N C:C:C:CNCCC C:C:C:CSC:N:C C:C:C:N:CSC:C C:C:CNC:C:C:N C:C:CNC:C:CC C:C:CNC:C:CN C:C:CNC:N:C:N C:C:CNC:N:CS C:C:CNC:N:N:C C:C:CNCCCC C:C:CNCCNC C:C:CSC:N:C:C C:C:CSC:N:CN C:C:N:C:N:CNC C:C:N:N:CNC:C C:C:N:N:CNC:N C:CNC:C:C:N:C C:CNC:C:CNC C:CNC:N:C:N:C C:CNC:N:CSC C:CNC:N:N:CC C:CNCCCCC C:CNCCNCC C:CSC:N:CNC C:N:C:C:CNC:N C:N:C:C:CNCC C:N:C:N:CNC:N C:N:C:N:CNCC C:N:CNC:C:C:N C:N:CNC:C:CC C:N:CNC:N:N:C C:N:CNCCNC CC:N:N:CNC:N CCNC:C:C:CS CCNC:C:CNC CCNC:N:CSC CCNCCNC:N CNC:C:C:CSC CNC:C:C:N:C:N CNC:C:C:N:CS CNC:C:C:N:N:C CNC:C:CNC:N CNC:N:C:N:CN CNCCNCCN CSC:N:C:C:C:N CSC:N:C:C:CN CSC:N:CNC:N N:C:C:CNC:N:N N:C:C:CNCCN N:C:N:CNC:N:N N:C:N:CNCCN N:CSC:C:C:CN N:N:CNC:C:CN N:N:CNC:N:CS NC:C:C:C:C:C:C NC:C:C:N:C:N:C NC:C:CNCCN NCCNC:N:CS O=CNC:C:C:CS SC:C:C:C:C:C:C SC:N:C:C:C:N:C;23 8 1 1 10 6 1 7 10 2 1 8 4 1 5 2 2 2 1 1 3 5 8 1 1 3 2 1 6 4 1 5 2 2 2 6 2 2 2 2 1 1 2 2 2 9 4 1 2 1 2 6 2 2 2 6 2 2 2 1 1 2 2 4 4 1 3 2 1 1 1 1 1 1 1 2 2 2 1 8 1 3 2 1 1 2 1 2 2 2 2 1 2 1 2 2 2 4 4 2 1 1 1 1 4 2 4 2 2 1 2 1 1 1 1 1 4 3 3 3 6 2 1 2 2 1 1 1 1 1 2 2 2 2 4 1 2 1 1 1 4 2 4 1 4 1 2 1 1 1 1 1 2 4 4 3 3 1 2 1 1 1 1 2 2 2 2 3 2 2 3 1 4 2 1 2 1 1 1 1 2 1 1 1 1 2 2 4 4 4 4 2 1 1 1 1 1 2 4 4 4 1 1 1 1 2 1 1 1 2 1 6 1 2 1 2 1 1 1 4 1 2 2 2 1 2 2 3 1 2 3 2 1 2 1 1 2 1 2 4 1 1 1 2 2 2 2 1 1 $$$$ Coleneuramide NPC 12051113412D 54 58 0 0 0 0 999 V2000 -1.5583 -2.8292 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9750 -2.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7994 -2.1150 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2134 -2.8325 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7967 -3.5492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9661 -3.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5875 -1.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5875 -2.4167 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2995 -2.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2995 -1.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0115 -1.5917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0080 -2.4167 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7168 -2.8299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4336 -2.4227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7238 -1.1799 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4332 -1.6002 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4501 0.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7291 -0.3576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1595 -0.3743 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1506 -1.1959 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9292 -1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4194 -0.7989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9436 -0.1290 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1458 -2.0208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4250 -0.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1542 0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 -0.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1264 -2.8302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8414 -2.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8426 -1.5937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1334 -3.5363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5333 -4.2579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2078 -4.2645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0391 -2.8354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7502 -3.2537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4680 -2.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7436 -4.0786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2131 -1.4012 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8018 -0.6861 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2154 0.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8041 0.7429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9768 -0.6847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0381 -1.4026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2071 0.6528 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0159 0.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6617 1.2718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5612 0.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3700 0.3592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9153 -0.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7241 -0.0971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6519 -1.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7167 -2.0042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7667 -0.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5 6 1 0 0 0 0 19 26 1 1 0 0 0 7 8 1 0 0 0 0 11 27 1 1 0 0 0 11 15 1 0 0 0 0 12 28 1 6 0 0 0 12 13 1 0 0 0 0 8 29 1 6 0 0 0 13 14 1 0 0 0 0 29 30 1 0 0 0 0 1 30 1 1 0 0 0 14 16 1 0 0 0 0 30 31 2 0 0 0 0 15 16 1 0 0 0 0 1 32 1 0 0 0 0 32 33 1 0 0 0 0 1 2 1 0 0 0 0 5 34 1 0 0 0 0 1 6 1 0 0 0 0 4 35 1 1 0 0 0 2 3 1 0 0 0 0 35 36 1 0 0 0 0 15 18 1 0 0 0 0 36 37 1 0 0 0 0 16 20 1 0 0 0 0 36 38 2 0 0 0 0 19 17 1 0 0 0 0 3 39 1 6 0 0 0 17 18 1 0 0 0 0 39 40 1 0 0 0 0 19 20 1 0 0 0 0 40 41 1 0 0 0 0 7 10 1 0 0 0 0 41 42 1 0 0 0 0 8 9 1 0 0 0 0 40 43 1 1 0 0 0 9 12 1 0 0 0 0 39 44 1 0 0 0 0 11 10 1 0 0 0 0 23 45 1 0 0 0 0 11 12 1 0 0 0 0 45 46 1 0 0 0 0 20 21 1 0 0 0 0 45 47 1 6 0 0 0 21 22 1 0 0 0 0 46 48 1 0 0 0 0 22 23 1 0 0 0 0 48 49 1 0 0 0 0 23 19 1 0 0 0 0 49 50 1 0 0 0 0 3 4 1 0 0 0 0 50 51 1 0 0 0 0 20 24 1 6 0 0 0 50 52 1 0 0 0 0 4 5 1 0 0 0 0 15 53 1 6 0 0 0 16 25 1 1 0 0 0 23 54 1 6 0 0 0 M END > <Name> Coleneuramide > <MolecularFormula> C39H68N2O8 > <MolecularWeight> 692.97 > <ExactMass> 692.4976 > <HeavyAtoms> 49 > <Rings> 5 > <AromaticRings> 0 > <MolecularVolume> 708.50 > <RotatableBonds> 12 > <HydrogenBondDonors> 6 > <HydrogenBondAcceptors> 10 > <SLogP> 6.59 > <SMR> 191.02 > <TPSA> 159.65 > <Fsp3Carbons> 0.95 > <Sp3Carbons> 37 > <MolecularComplexity> 66 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;150;NumericalValues;IDsAndValuesString;C N O C=O CC CN CO CC=O CCC CCN CCO CNC COC NC=O OCO CCC=O CCCC CCCN CCCO CCNC CCOC CNC=O COCO NCCO O=CCO OCCO CCCC=O CCCCC CCCCN CCCCO CCCNC CCCOC CCNC=O CCNCC CCOCC CCOCO CNCCO COCC=O COCCN COCCO COCOC NCCCO OCCCO CCCCC=O CCCCCC CCCCCN CCCCCO CCCCNC CCCCOC CCCNC=O CCCNCC CCCOCC CCCOCO CCNCCO CCOCC=O CCOCCN CCOCCO CCOCOC CNCCCO CNCCOC COCCCO NCCCCO NCCOCO O=CCCCO O=CNCCO OCCCCO OCCOCO CCCCCC=O CCCCCCC CCCCCCN CCCCCCO CCCCCNC CCCCCOC CCCCNC=O CCCCNCC CCCCOCC CCCCOCO CCCNCCC CCCNCCO CCCOCC=O CCCOCCC CCCOCCN CCCOCCO CCCOCOC CCNCCCO CCNCCOC CCOCCCO CCOCCNC CNCCCCO CNCCOCO COCCCCN COCCCCO COCCNC=O COCOCCN COCOCCO NCCCCC=O NCCCCCN NCCCCCO NCCOCC=O NCCOCCN NCCOCCO O=CCOCCO O=CNCCCO OCCCCCO OCCCOCO CCCCCCC=O CCCCCCCC CCCCCCCN CCCCCCCO CCCCCCNC CCCCCCOC CCCCCNC=O CCCCCNCC CCCCNCCC CCCCNCCO CCCCOCC=O CCCCOCCC CCCCOCCN CCCCOCOC CCCNCCOC CCCOCCCO CCCOCCNC CCNCCCCO CCNCCOCC CCNCCOCO CCOCCCCO CCOCCNC=O CNCCCCC=O CNCCCCCN CNCCCCCO CNCCCCOC CNCCOCC=O CNCCOCCN CNCCOCCO CNCCOCOC COCCCCCO COCOCCCO NCCCCCCC NCCCCCCO NCCCCOCC NCCOCCCO O=CCCCCCO O=CCOCCCO O=CNCCCCO O=CNCCOCO OCCCCCCO OCCCCCOC OCCCCOCO OCCCOCCC OCCCOCCO;39 2 8 2 39 4 8 2 53 6 13 2 2 2 1 1 72 5 10 6 6 2 2 4 2 3 1 92 6 9 5 4 4 4 4 2 4 2 3 1 1 1 5 1 103 10 6 6 2 4 6 4 2 6 2 4 2 2 1 3 4 4 1 1 2 2 1 1 137 8 7 10 2 5 7 2 1 2 4 2 1 2 1 2 1 5 5 4 4 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 181 10 5 8 3 9 11 5 6 1 1 1 1 4 2 2 5 6 1 2 2 1 2 1 2 1 2 1 1 1 2 1 1 2 3 1 2 3 1 3 1 1 1 1 $$$$ Esomeprazole NPC 12051113412D 24 26 0 0 1 0 999 V2000 3.4990 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 0.6979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 1.5229 0.0000 S 0 0 1 0 0 0 0 0 0 0 0 0 -1.8659 2.2374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1034 0.0940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 0.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3409 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1659 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3409 2.2374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 2.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1034 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 6 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 18 21 2 0 0 0 0 13 21 1 0 0 0 0 21 22 1 0 0 0 0 6 23 1 0 0 0 0 23 24 2 0 0 0 0 3 24 1 0 0 0 0 M END > <Name> Esomeprazole > <MolecularFormula> C17H19N3O3S > <MolecularWeight> 345.42 > <ExactMass> 345.1147 > <HeavyAtoms> 24 > <Rings> 3 > <AromaticRings> 3 > <MolecularVolume> 292.28 > <RotatableBonds> 5 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 6 > <SLogP> 3.61 > <SMR> 93.09 > <TPSA> 77.10 > <Fsp3Carbons> 0.29 > <Sp3Carbons> 5 > <MolecularComplexity> 74 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;192;NumericalValues;IDsAndValuesString;C N O S C:C C:N CC CO CS O=S C:C:C C:C:N C:CC C:CO C:N:C CC:N CCS COC CS=O CSC N:C:N N:CS C:C:C:C C:C:C:N C:C:CC C:C:CO C:C:N:C C:CCS C:COC C:N:C:N C:N:CC C:N:CS CC:C:N CC:CC CC:CO CCS=O CCSC CSC:N N:C:C:N N:CCS N:CS=O C:C:C:C:C C:C:C:C:N C:C:C:CC C:C:C:CO C:C:C:N:C C:C:CCS C:C:COC C:C:N:C:C C:C:N:C:N C:C:N:CC C:C:N:CS C:CCS=O C:CCSC C:N:C:CC C:N:CCS C:N:CS=O C:N:CSC CC:C:CC CC:C:CO CC:CCS CC:COC CCSC:N CSCC:N N:C:C:CO N:CCS=O C:C:C:C:C:C C:C:C:C:C:N C:C:C:C:CC C:C:C:C:CO C:C:C:C:N:C C:C:C:CCS C:C:C:COC C:C:C:N:C:N C:C:C:N:CC C:C:C:N:CS C:C:CCS=O C:C:CCSC C:C:N:C:CC C:C:N:C:N:C C:C:N:CCS C:C:N:CS=O C:C:N:CSC C:CCSC:N C:N:C:C:CO C:N:CCS=O C:N:CCSC C:N:CSCC CC:C:C:C:N CC:C:C:CC CC:C:COC CC:C:N:CC CC:CCS=O CC:CCSC COC:C:C:N N:C:C:C:CO N:C:C:N:CS N:CCSC:N OC:C:CCS C:C:C:C:C:C:C C:C:C:C:C:C:N C:C:C:C:C:CO C:C:C:C:C:N:C C:C:C:C:CCS C:C:C:C:COC C:C:C:C:N:C:N C:C:C:C:N:CS C:C:C:CCS=O C:C:C:CCSC C:C:C:N:C:N:C C:C:C:N:CCS C:C:C:N:CS=O C:C:C:N:CSC C:C:CCSC:N C:C:N:C:C:CO C:C:N:C:N:C:C C:C:N:CCS=O C:C:N:CCSC C:C:N:CSCC C:CCSC:N:C C:N:C:C:C:CC C:N:C:C:C:CO C:N:C:C:COC C:N:CCSC:N C:N:CSCC:N CC:C:C:C:C:N CC:C:C:CCS CC:C:N:C:CC CC:C:N:CCS CC:CCSC:N CC:N:C:C:CO COC:C:C:C:N COC:C:CCS CSC:N:C:C:N CSCC:C:CO N:C:C:C:C:CO N:C:C:N:CS=O N:C:N:C:C:CO O=SCC:C:CO OC:C:C:N:CS SC:N:C:C:N:C C:C:C:C:C:C:N:C C:C:C:C:C:COC C:C:C:C:C:N:C:N C:C:C:C:C:N:CS C:C:C:C:CCS=O C:C:C:C:CCSC C:C:C:C:N:C:N:C C:C:C:C:N:CS=O C:C:C:C:N:CSC C:C:C:CCSC:N C:C:C:N:C:N:C:C C:C:C:N:CCS=O C:C:C:N:CCSC C:C:C:N:CSCC C:C:CCSC:N:C C:C:N:C:C:COC C:C:N:CCSC:N C:C:N:CSCC:C C:C:N:CSCC:N C:N:C:C:C:C:CO C:N:C:C:C:COC C:N:CCSC:N:C C:N:CSCC:CC CC:C:C:C:C:N:C CC:C:C:C:N:C:C CC:C:C:C:N:CC CC:C:C:CCS=O CC:C:C:CCSC CC:C:N:C:C:CO CC:C:N:CCS=O CC:C:N:CCSC CC:N:C:C:COC CCSC:N:C:C:N COC:C:C:C:C:N COC:C:C:N:C:N COC:C:C:N:CS COC:C:CCS=O COC:C:CCSC CSC:N:C:C:CO CSC:N:C:C:N:C N:C:C:C:C:C:C:C N:C:C:C:C:C:C:N N:C:C:C:C:CCS N:C:N:C:C:C:CO N:CSCC:C:CO O=SC:N:C:C:CO O=SC:N:C:C:N:C OC:C:C:C:C:C:C OC:C:C:C:N:CS OC:C:C:N:C:C:C OC:C:C:N:CCS;17 3 3 1 10 6 3 4 2 1 9 6 5 4 3 1 1 2 2 1 1 2 8 6 3 4 6 1 4 2 1 2 2 1 2 1 1 2 1 1 2 7 6 3 2 6 1 4 1 3 1 4 1 1 2 1 2 2 1 1 1 2 2 1 3 1 1 5 1 2 4 1 2 3 1 4 1 1 2 2 1 4 4 2 3 1 1 2 2 1 1 1 1 1 3 2 1 2 1 1 2 1 5 1 2 3 4 1 1 3 1 4 4 2 1 1 1 1 4 2 2 2 3 2 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 4 1 1 4 4 4 2 2 1 1 4 2 1 2 4 4 1 2 2 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 2 1 1 $$$$ Ertapenem NPC 12051113412D 35 38 0 0 0 0 999 V2000 -0.3301 -0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3301 0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0463 0.8708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7542 -0.3708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7588 0.4587 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5883 0.4541 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5837 -0.3754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1749 1.0342 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9658 1.8323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9706 0.8163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4042 0.1542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1638 -0.9620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2532 -0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0397 -1.7511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0501 -0.7407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0453 1.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3850 0.8655 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0988 0.4518 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1814 -0.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9881 -0.5386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4018 0.1752 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8507 0.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2224 0.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7063 -0.4080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5591 1.0133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3798 1.0983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8605 0.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6804 0.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0179 1.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5294 1.9370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7112 1.8491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8635 2.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6838 2.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3773 3.3578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9792 1.2625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 17 1 0 0 0 0 6 8 1 0 0 0 0 18 17 1 1 0 0 0 18 19 1 0 0 0 0 4 5 1 0 0 0 0 8 9 1 1 0 0 0 8 10 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 18 1 0 0 0 0 1 2 2 0 0 0 0 21 23 1 1 0 0 0 6 11 1 1 0 0 0 23 24 2 0 0 0 0 2 3 1 0 0 0 0 23 25 1 0 0 0 0 7 12 2 0 0 0 0 25 26 1 0 0 0 0 3 5 1 0 0 0 0 26 27 2 0 0 0 0 1 13 1 0 0 0 0 27 28 1 0 0 0 0 5 6 1 0 0 0 0 28 29 2 0 0 0 0 13 14 1 0 0 0 0 29 30 1 0 0 0 0 6 7 1 0 0 0 0 30 31 2 0 0 0 0 31 26 1 0 0 0 0 13 15 2 0 0 0 0 30 32 1 0 0 0 0 7 4 1 0 0 0 0 32 33 1 0 0 0 0 3 16 1 1 0 0 0 32 34 2 0 0 0 0 4 1 1 0 0 0 0 5 35 1 6 0 0 0 M END > <Name> Ertapenem > <MolecularFormula> C22H25N3O7S > <MolecularWeight> 475.51 > <ExactMass> 475.1413 > <HeavyAtoms> 33 > <Rings> 4 > <AromaticRings> 1 > <MolecularVolume> 420.74 > <RotatableBonds> 7 > <HydrogenBondDonors> 5 > <HydrogenBondAcceptors> 10 > <SLogP> 2.37 > <SMR> 121.99 > <TPSA> 156.27 > <Fsp3Carbons> 0.45 > <Sp3Carbons> 10 > <MolecularComplexity> 70 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;342;NumericalValues;IDsAndValuesString;C N O S C:C C=C C=O CC CN CO CS C:C:C C:CC C:CN C=CC C=CN C=CS CC=O CCC CCN CCO CCS CNC CSC NC=O O=CO C:C:C:C C:C:CC C:C:CN C:CC=O C:CCO C:CNC C=CC=O C=CCC C=CCO C=CNC C=CSC CC=CC CC=CN CC=CS CCC=O CCCC CCCN CCCO CCCS CCNC CCSC CNC=O NC=CS NCC=O NCCN NCCO NCCS C:C:C:C:C C:C:C:CC C:C:C:CN C:C:CC=O C:C:CCO C:C:CNC C:CNC=O C:CNCC C=CCCC C=CNC=O C=CNCC C=CSCC CC:C:CN CC=CC=O CC=CCC CC=CCO CC=CNC CC=CSC CCC=CN CCCC=O CCCCC CCCCN CCCCO CCCCS CCCNC CCCSC CCNC=O CCNCC CCSCC CNC=CS CNCC=O CNCCN CNCCO CNCCS CSC=CN CSCCN NCCC=O NCCCO NCCCS O=CC=CS O=CCCO OCC=CS C:C:C:C:C:C C:C:C:C:CC C:C:C:C:CN C:C:C:CC=O C:C:C:CCO C:C:C:CNC C:C:CNC=O C:C:CNCC C:CNCCC C:CNCCN C=CCCCC C=CCCNC C=CNCCC C=CSCCC C=CSCCN CC:C:CNC CC=CCCC CC=CNC=O CC=CNCC CC=CSCC CCC=CC=O CCC=CCO CCC=CNC CCCCC=O CCCCCC CCCCCN CCCCCO CCCCCS CCCCNC CCCCSC CCCNC=O CCCNCC CCCSCC CCNC=CS CCNCC=O CCNCCN CCNCCO CCNCCS CCSC=CN CCSCCN CNC=CSC CNCCC=O CNCCCN CNCCCO CNCCCS CNCCNC CNCCSC CSC=CC=O CSC=CCO CSCCCN NC:C:CC=O NC:C:CCO NCCCCS O=CCCCS O=CCCNC O=CCNC=O O=CNC=CS O=CNCCO C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:C:CN C:C:C:C:CC=O C:C:C:C:CCO C:C:C:C:CNC C:C:C:CNC=O C:C:C:CNCC C:C:CNCCC C:C:CNCCN C:CNCCCC C:CNCCNC C=CCCCC=O C=CCCCCC C=CCCCCO C=CCCNC=O C=CCCNCC C=CNCCC=O C=CNCCCC C=CNCCCN C=CNCCCO C=CSCCCC C=CSCCCN C=CSCCNC CC:C:C:C:CN CC:C:CNC=O CC:C:CNCC CC=CCCCC CC=CCCNC CC=CNCCC CC=CSCCC CC=CSCCN CCC=CNC=O CCC=CNCC CCCC=CC=O CCCC=CCO CCCC=CNC CCCCCCS CCCCCNC CCCCCSC CCCCNC=O CCCCNCC CCCCSCC CCCNC=CS CCCNCC=O CCCNCCC CCCNCCO CCCSC=CN CCCSCCC CCCSCCN CCNC=CSC CCNCCC=O CCNCCCN CCNCCCO CCNCCCS CCNCCNC CCNCCSC CCSC=CC=O CCSC=CCO CCSC=CNC CCSCCCN CCSCCNC CNC:C:CC=O CNC:C:CCO CNC=CCCN CNCCCCS CNCCCSC CSC=CNC=O CSCCCC=O CSCCCCN NC=CSCCN NCCCCC=O NCCCCCN NCCCCCS NCCNCCS O=CCCCCS O=CCNCCS O=CNCCCO O=CNCCCS OCCCCCS OCCCNCC SC=CNCCC SCCCNCC C:C:C:C:C:CC=O C:C:C:C:C:CCO C:C:C:C:C:CNC C:C:C:C:CNC=O C:C:C:C:CNCC C:C:C:CNCCC C:C:C:CNCCN C:C:CNCCCC C:C:CNCCNC C:CNCCCCC C:CNCCCCS C:CNCCNCC C=CCCCCNC C=CCCNCCC C=CNCCCCC C=CSCCCC=O C=CSCCCCN C=CSCCCNC C=CSCCNCC CC:C:C:C:C:C:C CC:C:C:C:CNC CC:C:CNCCC CC:C:CNCCN CC=CCCCC=O CC=CCCCCC CC=CCCCCO CC=CCCNC=O CC=CNCCC=O CC=CNCCCC CC=CNCCCN CC=CNCCCO CC=CSCCCC CC=CSCCCN CC=CSCCNC CCC=CNCCC CCCCC=CC=O CCCCC=CCO CCCCC=CNC CCCCCCSC CCCCCNCC CCCCCSCC CCCCNC=CS CCCCNCC=O CCCCNCCC CCCCNCCO CCCCSC=CN CCCCSCCC CCCCSCCN CCCNC=CSC CCCNCCCO CCCNCCCS CCCSC=CC=O CCCSC=CCO CCCSC=CNC CCCSCCCN CCCSCCNC CCNC:C:CC=O CCNC:C:CCO CCNC=CSCC CCNCCSCC CCSC=CNC=O CCSCCCC=O CCSCCCCN CCSCCCNC CNC=CSCCN CNCCC=CC=O CNCCC=CCO CNCCCCCN CNCCCCCS CNCCCCSC CNCCNCCS CNCCSC=CN CSC=CNCCC CSCCCCC=O CSCCCCCN CSCCCCCO CSCCCNC=O CSCCCNCC CSCCNCC=O CSCCNCCN NC:C:C:C:C:C:C NC:C:C:C:CC=O NC:C:C:C:CCO NC=CSCCCN NCCCCCNC NCCCSCCN NCCSC=CC=O NCCSC=CCO O=CC:C:CNC=O O=CC=CCCNC O=CCCCCNC O=CCCNC=CS O=CCCNCC=O O=CCCNCCO O=CCNCCCN O=CCNCCCO O=CCNCCCS O=CNC:C:CCO O=CNC=CCCN OCC=CCCNC OCCCNC=CS OCCCNCCO OCCNCCCN OCCNCCCS SC=CNCCCN SCCCCCNC;22 3 7 1 6 1 4 13 7 3 2 6 2 2 2 1 1 4 11 8 4 3 5 1 2 2 6 2 2 2 2 2 1 2 1 2 1 1 1 1 3 8 8 2 3 10 3 3 1 2 1 1 1 6 2 2 2 2 2 2 2 1 1 2 2 1 1 2 1 1 1 1 3 6 3 1 2 11 3 2 5 2 2 3 2 2 1 1 1 1 2 2 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 4 1 1 1 1 1 2 2 2 2 1 3 2 3 2 2 7 2 3 8 5 2 4 1 3 1 2 1 2 1 1 3 3 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 2 2 1 1 1 3 1 1 1 1 5 2 1 5 3 4 5 2 5 1 2 2 2 1 1 3 1 1 1 2 2 4 3 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 2 2 1 1 2 4 2 3 2 3 1 3 1 4 2 1 1 1 2 3 2 1 1 4 1 2 1 1 5 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 $$$$ Reboxetine NPC 12051113412D 23 25 0 0 1 0 999 V2000 -0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2868 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 11 10 1 6 0 0 0 12 11 1 1 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 11 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 M END > <Name> Reboxetine > <MolecularFormula> C19H23NO3 > <MolecularWeight> 313.39 > <ExactMass> 313.1678 > <HeavyAtoms> 23 > <Rings> 3 > <AromaticRings> 2 > <MolecularVolume> 299.91 > <RotatableBonds> 6 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 4 > <SLogP> 4.62 > <SMR> 92.50 > <TPSA> 41.79 > <Fsp3Carbons> 0.37 > <Sp3Carbons> 7 > <MolecularComplexity> 57 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;144;NumericalValues;IDsAndValuesString;C N O C:C CC CN CO C:C:C C:CC C:CO CCC CCN CCO CNC COC C:C:C:C C:C:CC C:C:CO C:CCC C:CCO C:COC CCCC CCCN CCCO CCNC CCOC NCCO OC:CO OCCO C:C:C:C:C C:C:C:CC C:C:C:CO C:C:CCC C:C:CCO C:C:COC C:CCCC C:CCCO C:CCOC C:COCC CCCCN CCCNC CCCOC CCNCC CCOCC CNCCO COC:CO COCCN COCCO NCCCO C:C:C:C:C:C C:C:C:C:CC C:C:C:C:CO C:C:C:CCC C:C:C:CCO C:C:C:COC C:C:CCCC C:C:CCCO C:C:CCOC C:C:COCC C:CCCCN C:CCCOC C:CCOC:C C:COCCC C:COCCO CCCCNC CCCNCC CCCOCC CCOC:CO CCOCCN CCOCCO CNCCCO CNCCOC COC:COC COCCCN COCCOC C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:C:CO C:C:C:C:CCC C:C:C:C:CCO C:C:C:C:COC C:C:C:CCCC C:C:C:CCCO C:C:C:CCOC C:C:C:COCC C:C:CCCCN C:C:CCCOC C:C:CCOC:C C:C:COCC:C C:C:COCCC C:C:COCCO C:CCCCNC C:CCCOCC C:CCOC:CO C:COCCCN C:COCCOC CCCCNCC CCCOC:CO CCCOCCN CCNCCCO CCNCCOC CCOC:COC CCOCCNC CCOCCOC CNCCCOC NCCOCCO OC:COCCO C:C:C:C:C:CCC C:C:C:C:C:CCO C:C:C:C:C:COC C:C:C:C:CCCC C:C:C:C:CCCO C:C:C:C:CCOC C:C:C:C:COCC C:C:C:CCCCN C:C:C:CCCOC C:C:C:CCOC:C C:C:C:COCC:C C:C:C:COCCC C:C:C:COCCO C:C:CCCCNC C:C:CCCOCC C:C:CCOC:C:C C:C:CCOC:CO C:C:COCCCN C:C:COCCOC C:CCCCNCC C:CCCOCCN C:CCOC:COC C:COCCCNC C:COCCOCC CC:C:C:C:C:C:C CCCNCCOC CCCOC:COC CCCOCCNC CCNCCCOC CCOC:COCC CNCCOCCO COC:COCCO COCCOC:CO COCCOCCN NCCCOC:CO OC:C:C:C:C:C:C OC:C:C:C:C:CO;19 1 3 12 5 2 6 12 2 4 2 2 6 1 3 12 2 4 2 2 4 1 1 2 2 6 2 1 1 12 2 4 2 2 4 2 2 2 6 1 1 2 1 2 2 2 2 2 1 2 2 4 2 2 4 2 2 2 6 2 2 4 2 2 1 1 1 3 1 1 1 1 1 1 1 2 1 2 2 2 4 2 2 2 6 2 2 4 4 2 2 2 2 2 2 2 1 1 1 1 1 3 1 1 1 1 1 1 1 2 2 2 2 6 2 2 4 4 2 2 2 2 4 2 2 2 2 2 2 2 2 1 1 1 1 1 2 1 1 1 1 1 2 1 $$$$ Vernakalant NPC 12051113412D 25 27 0 0 1 0 999 V2000 -3.4879 2.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4848 1.5086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7689 1.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0559 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3399 1.1039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3369 0.2789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6209 -0.1309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0920 0.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8080 -0.1257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5209 0.2894 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5179 1.1144 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2309 1.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9469 1.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9499 0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2369 -0.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0499 -0.1362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7658 0.2737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4788 -0.1414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4758 -0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8019 1.5243 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0 0.0269 1.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4816 1.8911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0208 2.5754 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3036 3.3504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7724 2.3487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 9 1 1 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 6 16 2 0 0 0 0 16 17 1 0 0 0 0 3 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 23 22 1 0 0 0 0 23 24 1 1 0 0 0 23 25 1 0 0 0 0 20 25 1 0 0 0 0 11 20 1 6 0 0 0 M END > <Name> Vernakalant > <MolecularFormula> C20H31NO4 > <MolecularWeight> 349.46 > <ExactMass> 349.2253 > <HeavyAtoms> 25 > <Rings> 3 > <AromaticRings> 1 > <MolecularVolume> 344.82 > <RotatableBonds> 7 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 5 > <SLogP> 4.35 > <SMR> 100.45 > <TPSA> 51.16 > <Fsp3Carbons> 0.70 > <Sp3Carbons> 14 > <MolecularComplexity> 58 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;130;NumericalValues;IDsAndValuesString;C N O C:C CC CN CO C:C:C C:CC C:CO CCC CCN CCO CNC COC C:C:C:C C:C:CC C:C:CO C:CCC C:COC CCCC CCCN CCCO CCNC CCOC NCCO OC:CO C:C:C:C:C C:C:C:CC C:C:C:CO C:C:CCC C:C:COC C:CCCO CC:C:CO CCCCC CCCCN CCCCO CCCNC CCCOC CCNCC CCOCC CNCCO COC:CO COCCN NCCCO C:C:C:C:C:C C:C:C:C:CC C:C:C:C:CO C:C:C:CCC C:C:C:COC C:C:CCCO C:CCCOC CC:C:C:CO CC:C:COC CCC:C:CO CCCCCC CCCCCN CCCCCO CCCCNC CCCCOC CCCNCC CCCOCC CCNCCO CCOCCN CNCCCO CNCCOC COC:COC C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:C:CO C:C:C:C:CCC C:C:C:C:COC C:C:C:CCCO C:C:CCCOC C:CCCOCC CC:C:C:C:CO CC:C:C:COC CCC:C:C:CO CCC:C:COC CCCCCCC CCCCCCN CCCCCCO CCCCCNC CCCCCOC CCCCNCC CCCCOCC CCCNCCC CCCNCCO CCCOCCC CCCOCCN CCNCCCO CCNCCOC CCOCCNC CNCCCCN OC:C:CCCO OCCCNCC OCCNCCO C:C:C:C:C:CCC C:C:C:C:C:COC C:C:C:C:CCCO C:C:C:CCCOC C:C:CCCOCC C:CCCOCCC C:CCCOCCN CC:C:C:C:C:C:C CC:C:C:C:COC CCC:C:C:C:CO CCC:C:C:COC CCCCCCNC CCCCCCOC CCCCCNCC CCCCCOCC CCCCNCCC CCCCNCCO CCCCOCCC CCCNCCCO CCCNCCOC CCCOCCNC CCNCCCCN CCNCCOCC COC:C:CCCO COCCC:C:CO COCCNCCO NCCCCCCC NCCCCCCO OC:C:C:C:C:C:C OC:C:C:C:C:CO OC:C:C:CCCO OCCCCCCC OCCCNCCO;20 1 4 6 11 3 7 6 2 4 9 4 5 3 3 6 2 4 2 4 7 4 4 8 3 2 1 6 2 4 2 4 2 1 6 3 2 6 3 4 2 4 2 1 1 1 2 4 2 4 2 2 2 1 1 1 2 2 6 2 8 4 5 1 1 2 1 1 1 2 2 4 2 2 4 1 2 2 1 1 1 1 4 2 6 2 4 4 2 1 2 2 2 1 1 1 1 1 2 2 2 4 4 2 1 1 1 2 2 1 4 2 6 3 2 2 2 2 2 2 1 1 1 1 1 2 1 2 1 1 $$$$ Solabegron NPC 12051113412D 29 31 0 0 0 0 999 V2000 4.1624 -1.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8769 -0.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8769 0.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1624 0.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4479 0.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4479 -0.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5914 0.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7335 0.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0190 0.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7335 1.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0190 1.7389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3045 1.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3045 0.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1244 0.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8389 0.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2678 0.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9823 0.5014 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6968 0.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1257 0.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4112 0.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6968 -0.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4112 -1.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1257 -0.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3058 0.0889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5914 1.3264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9823 1.3264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4112 -1.9736 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5901 0.0889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5534 0.5014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 3 7 1 0 0 0 0 7 25 1 0 0 0 0 7 24 2 0 0 0 0 5 8 1 0 0 0 0 9 8 2 0 0 0 0 8 10 1 0 0 0 0 9 13 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 28 1 0 0 0 0 28 14 1 0 0 0 0 14 15 1 0 0 0 0 15 29 1 0 0 0 0 29 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 20 18 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 23 2 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 17 26 1 1 0 0 0 22 27 1 0 0 0 0 M END > <Name> Solabegron > <MolecularFormula> C23H23ClN2O3 > <MolecularWeight> 410.89 > <ExactMass> 410.1397 > <HeavyAtoms> 29 > <Rings> 3 > <AromaticRings> 3 > <MolecularVolume> 373.86 > <RotatableBonds> 9 > <HydrogenBondDonors> 4 > <HydrogenBondAcceptors> 5 > <SLogP> 5.29 > <SMR> 118.08 > <TPSA> 81.59 > <Fsp3Carbons> 0.17 > <Sp3Carbons> 4 > <MolecularComplexity> 54 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;141;NumericalValues;IDsAndValuesString;C Cl N O C:C C=O CC CCl CN CO C:C:C C:CC C:CCl C:CN CC=O CCC CCN CCO CNC O=CO C:C:C:C C:C:CC C:C:CCl C:C:CN C:CC:C C:CC=O C:CCC C:CCO C:CNC CCCN CCNC NCCN NCCO C:C:C:C:C C:C:C:CC C:C:C:CCl C:C:C:CN C:C:CC:C C:C:CC=O C:C:CCC C:C:CCO C:C:CNC C:CCCN C:CNCC CC:C:CC CC:C:CCl CC:C:CN CCCNC CCNCC CNCCN CNCCO C:C:C:C:C:C C:C:C:C:CC C:C:C:C:CCl C:C:C:C:CN C:C:C:CC:C C:C:C:CC=O C:C:C:CCC C:C:C:CCO C:C:C:CNC C:C:CC:C:C C:C:CCCN C:C:CNCC C:CC:C:CC C:CC:C:CN C:CCCNC C:CNCCN CC:C:CC=O CC:C:CCO CC:C:CNC CCC:C:CCl CCCNCC CCNCCN CCNCCO CNCCNC ClC:C:CCO C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:C:CCl C:C:C:C:C:CN C:C:C:C:CC:C C:C:C:C:CC=O C:C:C:C:CCC C:C:C:C:CCO C:C:C:C:CNC C:C:C:CC:C:C C:C:C:CCCN C:C:C:CNCC C:C:CC:C:CC C:C:CC:C:CN C:C:CCCNC C:C:CNCCN C:CC:C:CC=O C:CC:C:CCO C:CC:C:CNC C:CCCNCC C:CNCCNC CC:C:C:C:CC CC:C:C:C:CCl CC:C:C:C:CN CC:C:CNCC CCCNCCN CCNCCNC ClC:C:CCCN NCCNCCO C:C:C:C:C:CC:C C:C:C:C:C:CC=O C:C:C:C:C:CCC C:C:C:C:C:CCO C:C:C:C:C:CNC C:C:C:C:CC:C:C C:C:C:C:CCCN C:C:C:C:CNCC C:C:C:CC:C:C:C C:C:C:CC:C:CC C:C:C:CC:C:CN C:C:C:CCCNC C:C:C:CNCCN C:C:CC:C:CC=O C:C:CC:C:CCO C:C:CC:C:CNC C:C:CCCNCC C:C:CNCCNC C:CC:C:C:C:CC C:CC:C:C:C:CN C:CC:C:CNCC C:CCCNCCN C:CNCCNCC CC:C:C:C:C:C:C CC:C:C:C:CC=O CC:C:C:C:CCO CC:C:C:C:CNC CC:C:CC:C:CN CC:C:CNCCN CCC:C:C:C:CCl CCCNCCNC CNCCC:C:CCl CNCCNCCO ClC:C:C:C:C:C:C ClC:C:C:C:CCO NC:C:C:C:C:C:C;23 1 2 3 18 1 5 1 4 2 18 8 2 2 1 1 3 3 2 1 18 8 2 2 4 2 2 4 2 1 3 1 1 18 8 2 2 8 2 2 4 2 2 2 1 1 1 1 1 2 1 3 8 2 2 8 2 2 4 2 4 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 3 4 1 1 8 2 2 4 2 8 2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 4 1 1 2 1 8 2 2 4 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 1 1 1 1 1 1 1 1 1 1 1 1 $$$$ Rotigaptide NPC 12051113412D 44 46 0 0 0 0 999 V2000 2.0000 -15.8920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3326 -16.3769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5875 -17.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4125 -17.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6674 -16.3769 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 -15.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4521 -16.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7145 -14.6545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2855 -14.6545 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5711 -15.0670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2855 -13.8295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1434 -14.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8579 -15.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1434 -13.8295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8217 -13.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4650 -12.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0011 -13.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1806 -12.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 -11.7221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1060 -11.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5699 -11.1005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6236 -15.3150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0651 -16.6740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4932 -13.9865 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0758 -14.6982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3795 -14.9846 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2989 -14.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0912 -15.4020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8085 -14.9944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0855 -16.2270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5201 -15.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2374 -15.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9490 -15.4215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2430 -14.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -15.0139 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3779 -15.4313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6719 -14.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0952 -15.0237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3723 -16.2563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8068 -15.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5241 -15.0335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2357 -15.4509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5297 -14.2085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1628 -13.2306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 5 7 1 1 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 6 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 11 15 1 0 0 0 0 17 15 1 0 0 0 0 15 18 2 0 0 0 0 16 17 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 16 20 1 0 0 0 0 20 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 2 0 0 0 0 25 22 1 0 0 0 0 22 26 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 24 27 1 0 0 0 0 26 28 1 6 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 6 0 0 0 36 38 1 0 0 0 0 36 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 2 0 0 0 0 24 44 1 1 0 0 0 M END > <Name> Rotigaptide > <MolecularFormula> C28H39N7O9 > <MolecularWeight> 617.65 > <ExactMass> 617.2809 > <HeavyAtoms> 44 > <Rings> 3 > <AromaticRings> 1 > <MolecularVolume> 574.69 > <RotatableBonds> 12 > <HydrogenBondDonors> 7 > <HydrogenBondAcceptors> 16 > <SLogP> -0.81 > <SMR> 157.61 > <TPSA> 240.57 > <Fsp3Carbons> 0.54 > <Sp3Carbons> 15 > <MolecularComplexity> 61 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;140;NumericalValues;IDsAndValuesString;C N O C:C C=O CC CN CO C:C:C C:CC C:CO CC=O CCC CCN CCO CNC NC=O C:C:C:C C:C:CC C:C:CO C:CCC CCC=O CCCC CCCN CCCO CCNC CNC=O NCC=O NCCN NCCO C:C:C:C:C C:C:C:CC C:C:C:CO C:C:CCC C:CCCC C:CCCN CCCC=O CCCCC CCCCN CCCCO CCCNC CCNC=O CCNCC CNCC=O CNCCN CNCCO NCCCO C:C:C:C:C:C C:C:C:C:CC C:C:C:C:CO C:C:C:CCC C:C:CCCC C:C:CCCN C:CCCC=O C:CCCCN C:CCCNC CC:C:C:CO CCCCC=O CCCCCN CCCCNC CCCNC=O CCCNCC CCNCC=O CCNCCN CCNCCO CNCCCO CNCCNC NCCCCO NCCNC=O O=CCCCO O=CCNC=O O=CNCCO C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:C:CO C:C:C:C:CCC C:C:C:CCCC C:C:C:CCCN C:C:CCCC=O C:C:CCCCN C:C:CCCNC C:CCCCNC C:CCCNC=O C:CCCNCC CCC:C:C:CO CCCCCNC CCCCNC=O CCCCNCC CCCNCC=O CCCNCCC CCCNCCN CCCNCCO CCNCCCO CCNCCNC CNCCCCN CNCCCCO CNCCNC=O NCCCCC=O NCCCCCN NCCNCC=O NCCNCCN NCCNCCO O=CCNCCO O=CNCCCO OCCCNCC C:C:C:C:C:CCC C:C:C:C:CCCC C:C:C:C:CCCN C:C:C:CCCC=O C:C:C:CCCCN C:C:C:CCCNC C:C:CCCCNC C:C:CCCNC=O C:C:CCCNCC C:CCCCNCC CC:C:C:C:C:C:C CCCC:C:C:CO CCCCCNC=O CCCCCNCC CCCCNCC=O CCCCNCCC CCCCNCCN CCCCNCCO CCCNCCCO CCCNCCNC CCNCCCCN CCNCCCCO CCNCCNC=O CCNCCNCC CNCCCCC=O CNCCCCCN CNCCNCC=O CNCCNCCN CNCCNCCO NCCC:C:C:CO NCCCCCNC NCCNCCCO O=CCCCCNC O=CNCCCCN OC:C:C:C:C:C:C;28 7 9 6 7 16 15 2 6 2 2 7 9 19 2 10 7 6 2 2 2 4 5 9 1 26 8 6 6 1 6 2 2 2 2 2 3 2 5 1 11 12 14 8 15 2 1 1 2 2 2 2 2 2 2 2 2 2 4 9 5 13 8 18 2 2 10 1 6 1 6 1 1 1 1 2 2 2 2 2 2 4 2 2 2 7 2 9 4 4 8 1 1 24 2 1 7 2 2 5 5 2 1 1 1 1 2 2 2 2 2 4 2 2 6 1 2 2 6 3 6 5 1 1 10 2 1 10 14 2 4 7 12 3 2 3 1 2 2 1 $$$$ Methynodiol diacetate NPC 12051113412D 33 36 0 0 0 0 999 V2000 -0.4946 -1.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4946 -0.6508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2198 -0.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2198 -1.8883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9344 -1.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6488 -1.8883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3633 -1.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3633 -0.6508 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0777 -0.2383 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8624 -0.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3473 0.1742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8624 0.8417 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6101 1.1903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3577 1.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0777 0.5867 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0777 1.4117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3633 0.9992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6488 0.5867 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6488 -0.2383 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9344 -0.6508 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9344 0.1742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9236 -1.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6380 -1.8883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9236 -0.6508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2091 -1.8883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2543 2.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0566 3.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0512 1.9948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6628 1.6421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9344 0.9992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6488 -1.0633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3633 0.1742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0777 -1.0633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 6 0 0 0 13 14 3 0 0 0 0 12 15 1 0 0 0 0 9 15 1 0 0 0 0 15 16 1 1 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 8 19 1 0 0 0 0 19 20 1 0 0 0 0 3 20 1 0 0 0 0 5 20 1 0 0 0 0 20 21 1 1 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 1 25 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 12 29 1 1 0 0 0 18 30 1 1 0 0 0 19 31 1 6 0 0 0 8 32 1 1 0 0 0 9 33 1 6 0 0 0 M END > <Name> Methynodiol diacetate > <MolecularFormula> C25H34O4 > <MolecularWeight> 398.54 > <ExactMass> 398.2457 > <HeavyAtoms> 29 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 413.58 > <RotatableBonds> 4 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 4 > <SLogP> 5.24 > <SMR> 111.54 > <TPSA> 52.60 > <Fsp3Carbons> 0.76 > <Sp3Carbons> 19 > <MolecularComplexity> 38 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;79;NumericalValues;IDsAndValuesString;C O C#C C=C C=O CC CO C#CC C=CC CC=O CCC CCO COC O=CO C#CCC C#CCO C=CCC C=CCO CC=CC CCCC CCCO CCOC COC=O C#CCCC C#CCOC C=CCCC C=CCOC CC=CCC CC=CCO CCCCC CCCCO CCCOC CCOC=O CCOCC C#CCCCC C#CCOC=O C#CCOCC C=CCCCC C=CCOC=O C=CCOCC CC=CCCC CC=CCOC CCC=CCC CCC=CCO CCCCCC CCCCCO CCCCOC CCCOC=O CCCOCC C#CCCCCC C=CCCCCC CC=CCCCC CC=CCOC=O CC=CCOCC CCC=CCCC CCC=CCOC CCCC=CCO CCCCCCC CCCCCCO CCCCCOC CCCCOC=O CCCCOCC OCCCCCC C#CCCCCCC C=CCCCCCC CC=CCCCCC CCC=CCCCC CCC=CCOC=O CCC=CCOCC CCCC=CCCC CCCC=CCOC CCCCC=CCO CCCCCCCC CCCCCCCO CCCCCCOC CCCCCOC=O CCCCCOCC COCCCCCC OCC=CCCCC;25 4 1 1 2 24 4 1 3 2 33 7 2 2 2 1 4 1 2 48 5 7 2 4 1 5 1 5 2 63 5 5 5 5 4 1 1 6 1 1 5 2 2 3 71 8 5 5 5 6 8 6 2 2 5 3 4 92 12 8 5 5 1 10 15 9 7 3 3 3 4 6 105 17 12 8 8 1 1 $$$$ Phytic acid NPC 12051113412D 36 36 0 0 1 0 999 V2000 1.1459 -2.5475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4284 -2.1403 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.2891 -1.7331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0213 -2.8578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8356 -1.4228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4178 -0.7114 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8250 0.0061 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6499 0.0122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0677 -0.6991 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.7791 -0.2813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3563 -1.1169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4855 -1.4105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4072 0.7175 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8143 1.4350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6393 1.4412 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.6332 2.2662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6455 0.6162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4643 1.4473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4178 0.7114 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8356 1.4228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4284 2.1403 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.1459 2.5475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2891 1.7331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0213 2.8578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.0061 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6499 -0.0122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0677 0.6991 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.7791 0.2813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3563 1.1169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4855 1.4105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4072 -0.7175 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8143 -1.4350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6393 -1.4412 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.6332 -2.2662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6455 -0.6162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4643 -1.4473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 6 5 1 6 0 0 0 6 7 1 0 0 0 0 7 8 1 1 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 7 13 1 0 0 0 0 13 14 1 6 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 13 19 1 0 0 0 0 19 20 1 1 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 19 25 1 0 0 0 0 25 26 1 6 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 2 0 0 0 0 25 31 1 0 0 0 0 6 31 1 0 0 0 0 31 32 1 6 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 2 0 0 0 0 M END > <Name> Phytic acid > <MolecularFormula> C6H18O24P6 > <MolecularWeight> 660.04 > <ExactMass> 659.8614 > <HeavyAtoms> 36 > <Rings> 1 > <AromaticRings> 0 > <MolecularVolume> 429.94 > <RotatableBonds> 12 > <HydrogenBondDonors> 12 > <HydrogenBondAcceptors> 24 > <SLogP> 0.63 > <SMR> 102.93 > <TPSA> 400.56 > <Fsp3Carbons> 1.00 > <Sp3Carbons> 6 > <MolecularComplexity> 28 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;61;NumericalValues;IDsAndValuesString;C O P CC CO O=P OP CCC CCO COP O=PO OPO CCCC CCCO CCOP COP=O COPO OCCO CCCCC CCCCO CCCOP CCOP=O CCOPO OCCCO OCCOP CCCCCC CCCCCO CCCCOP CCCOP=O CCCOPO O=POCCO OCCCCO OCCCOP OCCOPO POCCOP CCCCCCC CCCCCCO CCCCCOP CCCCOP=O CCCCOPO O=POCCCO O=POCCOP OCCCCCO OCCCCOP OCCCOPO OPOCCOP POCCCOP CCCCCCOP CCCCCOP=O CCCCCOPO O=POCCCCO O=POCCCOP O=POCCOP=O O=POCCOPO OCCCCCCC OCCCCCCO OCCCCCOP OCCCCOPO OPOCCCOP OPOCCOPO POCCCCOP;6 24 6 6 6 6 18 6 12 6 18 18 6 12 12 6 12 6 6 12 12 12 24 6 12 1 12 12 12 24 12 6 12 24 6 1 6 12 12 24 12 12 6 12 24 24 6 6 12 24 12 12 6 24 6 6 12 24 24 24 6 $$$$ Lubiprostone NPC 12051113412D 29 30 0 0 0 0 999 V2000 -1.5546 -1.3269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9415 -1.8789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1569 -1.6239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4562 -2.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2408 -1.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8540 -2.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6386 -2.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3249 -1.6225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4255 -0.5120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4711 -3.3131 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0586 -2.5986 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4711 -1.8842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2961 -1.8842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7087 -2.5986 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2961 -3.3131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2516 -2.7702 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1655 -3.5906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9191 -3.9262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4509 -4.0031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3407 -3.1290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3407 -2.0683 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8104 -1.4364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0925 -0.6611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5622 -0.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8444 0.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9726 -1.5380 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8709 -2.7003 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5737 -1.9312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8067 -4.0668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 10 18 1 0 0 0 0 11 16 1 0 0 0 0 17 19 2 0 0 0 0 14 20 1 1 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 14 21 1 6 0 0 0 16 7 1 6 0 0 0 11 28 1 6 0 0 0 10 29 1 1 0 0 0 M END > <Name> Lubiprostone > <MolecularFormula> C20H32F2O5 > <MolecularWeight> 390.46 > <ExactMass> 390.2218 > <HeavyAtoms> 27 > <Rings> 2 > <AromaticRings> 0 > <MolecularVolume> 380.65 > <RotatableBonds> 11 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 5 > <SLogP> 5.17 > <SMR> 97.01 > <TPSA> 85.90 > <Fsp3Carbons> 0.90 > <Sp3Carbons> 18 > <MolecularComplexity> 45 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;71;NumericalValues;IDsAndValuesString;C F O C=O CC CF CO CC=O CCC CCF CCO COC FCF O=CO OCO CCC=O CCCC CCCF CCCO CCOC COCO FCCO CCCC=O CCCCC CCCCF CCCCO CCCOC CCOCC CCOCO COCCF O=CCCO CCCCC=O CCCCCC CCCCCF CCCCCO CCCCOC CCCOCC CCCOCO CCOCCF COCCC=O O=CCCCO CCCCCC=O CCCCCCC CCCCCCF CCCCCCO CCCCCOC CCCCOCC CCCCOCO CCCOCCC CCCOCCF CCOCCC=O COCCCC=O O=CCCCCC O=CCCOCO OCCCCCC CCCCCCC=O CCCCCCCC CCCCCCCF CCCCCCCO CCCCCCOC CCCCCOCC CCCCCOCO CCCCOCCC CCCCOCCF CCCOCCC=O CCOCCCC=O COCCCCCC FCCOCCC=O O=CCCCCCO O=CCCCOCO OCCCCCOC;20 2 5 2 20 2 4 3 22 4 7 1 1 1 1 4 25 4 8 4 1 4 5 24 4 9 5 4 2 2 1 5 25 4 10 4 8 3 4 1 1 5 26 4 10 6 10 4 4 6 2 1 1 1 2 5 26 6 9 7 10 3 10 8 2 2 1 2 2 1 1 $$$$ Fluperolone acetate NPC 12051113412D 33 36 0 0 0 0 999 V2000 -1.9304 -3.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9304 -4.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2177 -4.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2177 -3.0767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5055 -3.4937 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5045 -4.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2072 -4.7287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9219 -4.3172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2051 -3.0777 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9166 -3.4941 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9244 -1.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2059 -2.2556 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6362 -2.2644 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6256 -3.0847 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4241 -2.0153 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6472 -4.7277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5982 -1.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9871 -0.6474 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1986 -0.8914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3843 -0.9514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5129 -2.6681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9087 -2.6681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5129 -1.8386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6301 -1.4383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2002 -3.9024 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6176 -3.9066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1611 0.1598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2103 -1.7585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5498 0.7175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7616 0.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7238 1.5243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4069 -3.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9000 -2.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 2 16 2 0 0 0 0 8 10 1 0 0 0 0 15 17 1 1 0 0 0 9 10 1 0 0 0 0 17 18 1 0 0 0 0 3 6 2 0 0 0 0 18 19 1 1 0 0 0 5 4 1 0 0 0 0 17 20 2 0 0 0 0 5 6 1 0 0 0 0 5 21 1 1 0 0 0 10 22 1 1 0 0 0 9 12 1 0 0 0 0 12 23 1 1 0 0 0 10 14 1 0 0 0 0 13 24 1 1 0 0 0 13 11 1 0 0 0 0 9 25 1 6 0 0 0 11 12 1 0 0 0 0 14 26 1 6 0 0 0 18 27 1 0 0 0 0 1 2 1 0 0 0 0 15 28 1 6 0 0 0 1 4 2 0 0 0 0 27 29 1 0 0 0 0 2 3 1 0 0 0 0 29 30 1 0 0 0 0 5 9 1 0 0 0 0 29 31 2 0 0 0 0 14 32 1 0 0 0 0 13 14 1 0 0 0 0 15 13 1 0 0 0 0 32 33 1 0 0 0 0 15 33 1 0 0 0 0 M END > <Name> Fluperolone acetate > <MolecularFormula> C24H31FO6 > <MolecularWeight> 434.50 > <ExactMass> 434.2105 > <HeavyAtoms> 31 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 419.93 > <RotatableBonds> 4 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 6 > <SLogP> 3.75 > <SMR> 111.59 > <TPSA> 100.90 > <Fsp3Carbons> 0.71 > <Sp3Carbons> 17 > <MolecularComplexity> 48 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;106;NumericalValues;IDsAndValuesString;C F O C=C C=O CC CF CO C=CC CC=O CCC CCF CCO COC O=CO C=CC=O C=CCC CC=CC CCC=O CCCC CCCF CCCO CCOC COC=O FCCO O=CCO C=CCC=C C=CCCC C=CCCF CC=CC=O CC=CCC CCCC=O CCCCC CCCCF CCCCO CCCOC CCOC=O CCOCC COCC=O OCCCO C=CCC=CC C=CCCCC C=CCCCO CC=CCCC CC=CCCF CCC=CC=O CCC=CCC CCCCC=O CCCCCC CCCCCF CCCCCO CCCCOC CCCOC=O CCCOCC CCOCC=O COCCCO O=CCOC=O OCCCCO C=CCC=CC=O C=CCC=CCC C=CCCCCC C=CCCCCF CC=CCCCC CC=CCCCO CCC=CCCC CCC=CCCF CCCC=CC=O CCCCCC=O CCCCCCC CCCCCCF CCCCCCO CCCCCOC CCCCOC=O CCCCOCC CCOCCCO FCCC=CC=O FCCCCCO O=CCCCCO O=COCCCO OCCCCCC C=CCC=CCCC C=CCC=CCCF C=CCCCCCC C=CCCCCCO CC=CCC=CCC CC=CCCCCC CC=CCCCCF CCC=CCC=CC CCC=CCCCC CCC=CCCCO CCCCC=CC=O CCCCCCC=O CCCCCCCC CCCCCCCF CCCCCCCO CCCCCCOC CCCCCOC=O CCCCCOCC FCCCCCC=O FCCCCCCC FCCCCCCO O=CC=CCC=CC O=CC=CCCCO O=CCCCCCC OCCCCCCC OCCCCCCO;24 1 6 2 3 24 1 4 5 5 34 3 8 1 1 2 9 3 3 47 6 9 3 1 1 2 2 6 2 3 10 4 60 5 15 1 2 2 1 1 1 9 2 6 2 7 6 4 67 9 17 2 1 1 1 1 1 1 1 4 12 1 9 2 6 2 6 5 88 8 23 4 2 2 1 2 2 1 1 1 3 1 24 1 3 12 1 2 9 2 9 9 104 8 25 4 4 4 2 4 2 1 2 1 2 2 $$$$ Oxytetracycline NPC 12051113412D 33 36 0 0 1 0 999 V2000 2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0 3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1031 -4.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3285 -4.8534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5724 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 2 1 6 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 6 0 0 0 6 8 1 0 0 0 0 8 9 1 1 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 18 19 1 0 0 0 0 8 19 1 0 0 0 0 19 20 1 6 0 0 0 19 21 1 1 0 0 0 9 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 5 24 1 1 0 0 0 24 25 1 6 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 28 32 2 0 0 0 0 4 32 1 0 0 0 0 32 33 1 0 0 0 0 M END > <Name> Oxytetracycline > <MolecularFormula> C22H24N2O9 > <MolecularWeight> 460.43 > <ExactMass> 460.1482 > <HeavyAtoms> 33 > <Rings> 4 > <AromaticRings> 1 > <MolecularVolume> 408.81 > <RotatableBonds> 2 > <HydrogenBondDonors> 7 > <HydrogenBondAcceptors> 11 > <SLogP> -0.38 > <SMR> 112.47 > <TPSA> 201.85 > <Fsp3Carbons> 0.41 > <Sp3Carbons> 9 > <MolecularComplexity> 60 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;301;NumericalValues;IDsAndValuesString;C N O C:C C=C C=O CC CN CO C:C:C C:CC C:CO C=CC C=CO CC=O CCC CCN CCO CNC NC=O C:C:C:C C:C:CC C:C:CO C:CC=O C:CCC C:CCO C=CC=O C=CCC C=CCN C=CCO CC:CC CC:CO CC=CC CC=CO CCC=O CCCC CCCN CCCO CCNC NCCO O=CCO OCCO C:C:C:C:C C:C:C:CC C:C:C:CO C:C:CC=O C:C:CCC C:C:CCO C:CCC=C C:CCCC C=CCC=O C=CCCC C=CCCO C=CCNC CC:C:CO CC:CC=O CC:CCC CC:CCO CC=CC=O CC=CCC CC=CCN CC=CCO CCC:CO CCC=CO CCCC=O CCCCC CCCCN CCCCO CCCNC CNCCO NCC=CO NCCC=O NCCCO O=CC:CO O=CC=CO O=CCC=O O=CCCO OCCCO C:C:C:C:C:C C:C:C:C:CC C:C:C:C:CO C:C:C:CC=O C:C:C:CCC C:C:C:CCO C:C:CCC=C C:C:CCCC C:CCC=CC C:CCC=CO C:CCCC=C C:CCCCC C:CCCCO C=CCC:CC C=CCC:CO C=CCCC=C C=CCCCC C=CCCCN C=CCCCO CC:CCCC CC=CCC=O CC=CCCC CC=CCCO CC=CCNC CCC:C:CO CCC:CC=O CCC:CCC CCC:CCO CCC=CC=O CCC=CCC CCC=CCN CCC=CCO CCCC:CO CCCC=CO CCCCC=O CCCCCC CCCCCN CCCCCO CCCCNC CNCCCO NCC=CC=O NCC=CCN NCCCC=O NCCCCO O=CC:CCO O=CC=CCO O=CCCCO OC:C:CCO OC=CCCO OCCCCO C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:C:CO C:C:C:C:CC=O C:C:C:C:CCC C:C:C:C:CCO C:C:C:CCC=C C:C:C:CCCC C:C:CCC=CC C:C:CCC=CO C:C:CCCC=C C:C:CCCCC C:C:CCCCO C:CCC=CCC C:CCC=CCO C:CCCC=CC C:CCCC=CO C:CCCCC=O C:CCCCCC C:CCCCCO C=CCC:CCC C=CCC:CCO C=CCCC=CC C=CCCC=CO C=CCCCC=C C=CCCCC=O C=CCCCCC C=CCCCCN C=CCCCCO C=CCCCNC CC:C:C:C:CO CC:CCC=CC CC:CCC=CO CC:CCCCC CC:CCCCO CC=CCC:CO CC=CCCCC CC=CCCCN CC=CCCCO CCC:CCCC CCC=CCC=O CCC=CCCC CCC=CCCO CCC=CCNC CCCC:C:CO CCCC:CC=O CCCC:CCO CCCC=CC=O CCCC=CCN CCCC=CCO CCCCC:CO CCCCC=CO CCCCCC=O CCCCCCC CCCCCCN CCCCCCO CCCCCNC CNCC=CC=O CNCC=CCN CNCCCC=O CNCCCCO NCC=CCCO NCCCCCO O=CC=CCC=O O=CCCCCO OC:CCC=CO OC=CCCCO OCC=CCCO OCCCCCO C:C:C:C:C:CC=O C:C:C:C:C:CCC C:C:C:C:C:CCO C:C:C:C:CCC=C C:C:C:C:CCCC C:C:C:CCC=CC C:C:C:CCC=CO C:C:C:CCCC=C C:C:C:CCCCC C:C:C:CCCCO C:C:CCC=CCC C:C:CCC=CCO C:C:CCCC=CC C:C:CCCC=CO C:C:CCCCC=O C:C:CCCCCC C:C:CCCCCO C:CCC=CCC=O C:CCC=CCCC C:CCCC=CCC C:CCCC=CCO C:CCCCCC:C C:CCCCCCC C:CCCCCCN C:CCCCCCO C=CCC:CCCC C=CCCC:C:CO C=CCCC:CC=O C=CCCC=CC=O C=CCCC=CCC C=CCCC=CCN C=CCCCC=CC C=CCCCCC=C C=CCCCCCC C=CCCCCCO C=CCCCCNC CC:C:C:C:C:C:C CC:C:C:C:C:CC CC:C:C:C:C:CO CC:CCC=CCC CC:CCC=CCO CC:CCCCCC CC=CCC:CCC CC=CCC:CCO CC=CCCC=CC CC=CCCC=CO CC=CCCCC=O CC=CCCCCC CC=CCCCCN CC=CCCCCO CC=CCCCNC CCC:C:C:C:CO CCC:CCC=CO CCC:CCCCC CCC:CCCCO CCC=CCC:CO CCC=CCCCC CCC=CCCCN CCC=CCCCO CCCC:CCCC CCCC=CCC=O CCCC=CCCC CCCC=CCCO CCCC=CCNC CCCCC:C:CO CCCCC:CC=O CCCCC:CCO CCCCC=CC=O CCCCC=CCN CCCCC=CCO CCCCCC:CO CCCCCC=CO CCCCCCC=O CCCCCCCC CCCCCCCN CCCCCCCO CCCCCCNC CNCC=CCCO CNCCCCCO NCC=CCCCC NCC=CCCCO NCCCC=CC=O NCCCCC=CO NCCCCCC=O NCCCCCCN NCCCCCCO O=CC:CCCCC O=CC:CCCCO O=CC=CCCCC O=CC=CCCCO O=CCC=CCCO O=CCCCCCO OC:C:C:C:C:C:C OC:C:C:C:CCO OC:C:CCCCO OC:CCC=CCO OC:CCCCCO OC=CCC:CCO OC=CCCCCC OC=CCCCCO OCC:CCCCC OCC=CCCCC OCCC=CCCC OCCCCCCO;22 2 9 6 2 3 15 4 6 6 4 2 6 2 5 18 3 10 3 1 6 4 2 2 6 2 3 7 2 1 1 1 4 4 5 20 3 12 4 1 1 1 6 4 2 2 6 2 2 6 1 10 3 2 1 1 3 1 3 10 3 2 1 4 5 20 4 16 4 2 1 1 2 1 3 1 1 2 1 4 2 2 6 2 2 6 2 2 2 6 2 1 1 1 6 1 4 1 2 13 3 4 2 2 2 1 4 5 2 3 1 5 7 16 5 13 6 4 2 1 1 2 1 1 4 1 3 3 1 2 1 2 6 2 2 6 2 2 2 7 2 4 2 2 2 1 9 3 2 1 3 1 1 1 6 2 3 2 1 1 1 1 1 1 11 2 5 2 3 13 5 2 2 2 1 7 4 3 2 3 6 13 6 11 6 4 2 2 2 1 2 1 2 1 1 2 2 1 3 1 2 6 2 2 2 7 2 4 2 2 2 2 11 4 2 6 4 2 1 10 2 2 2 1 1 1 4 1 3 1 5 2 2 2 1 1 2 1 2 2 1 2 2 3 8 3 4 4 2 2 3 1 2 10 2 3 1 3 11 5 4 2 1 1 8 4 1 2 1 6 7 2 9 8 2 2 1 3 1 2 2 1 1 1 1 1 5 2 3 1 1 1 1 2 1 4 2 1 1 3 2 $$$$ Suloctidil NPC 12051113412D 23 23 0 0 0 0 999 V2000 1.5731 -0.3888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5982 0.4358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2748 -0.8228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8465 -0.7794 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3249 0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0014 -0.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1449 -0.3454 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8214 -1.6040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0265 0.3924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5818 -0.7359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1699 0.4793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7532 0.7829 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2834 -0.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7783 1.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0101 -0.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0767 2.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5050 1.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7117 -0.2584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4384 -0.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1400 -0.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8667 -0.6055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5682 -0.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2949 -0.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 6 0 0 0 5 9 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 6 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 6 9 1 0 0 0 0 M END > <Name> Suloctidil > <MolecularFormula> C20H35NOS > <MolecularWeight> 337.56 > <ExactMass> 337.2439 > <HeavyAtoms> 23 > <Rings> 1 > <AromaticRings> 1 > <MolecularVolume> 361.68 > <RotatableBonds> 12 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 2 > <SLogP> 6.42 > <SMR> 104.75 > <TPSA> 32.26 > <Fsp3Carbons> 0.70 > <Sp3Carbons> 14 > <MolecularComplexity> 50 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;102;NumericalValues;IDsAndValuesString;C N O S C:C CC CN CO CS C:C:C C:CC C:CS CCC CCN CCO CCS CNC CSC C:C:C:C C:C:CC C:C:CS C:CCC C:CCO C:CSC CCCC CCCN CCCO CCNC CCSC NCCO C:C:C:C:C C:C:C:CC C:C:C:CS C:C:CCC C:C:CCO C:C:CSC C:CCCC C:CCCN C:CSCC CCCCC CCCCN CCCNC CCNCC CNCCO C:C:C:C:C:C C:C:C:C:CC C:C:C:C:CS C:C:C:CCC C:C:C:CCO C:C:C:CSC C:C:CCCC C:C:CCCN C:C:CSCC C:CCCNC CC:C:C:CS CCCCCC CCCCCN CCCCNC CCCNCC CCNCCO C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:C:CS C:C:C:C:CCC C:C:C:C:CCO C:C:C:C:CSC C:C:C:CCCC C:C:C:CCCN C:C:C:CSCC C:C:CCCNC C:CCCNCC CC:C:C:CSC CCC:C:C:CS CCCCCCC CCCCCCN CCCCCNC CCCCNCC CCCNCCC CCCNCCO OCC:C:C:CS C:C:C:C:C:CCC C:C:C:C:C:CCO C:C:C:C:C:CSC C:C:C:C:CCCC C:C:C:C:CCCN C:C:C:C:CSCC C:C:C:CCCNC C:C:CCCNCC C:CCCNCCC CC:C:C:C:C:C:C CC:C:C:CSCC CCC:C:C:CSC CCCC:C:C:CS CCCCCCCC CCCCCCCN CCCCCCNC CCCCCNCC CCCCNCCC CCCCNCCO CSC:C:C:CCO NCCC:C:C:CS SC:C:C:C:C:C:C;20 1 1 1 6 12 2 1 2 6 2 2 9 3 2 2 1 1 6 2 2 2 2 2 6 2 1 3 2 1 6 2 2 2 2 2 2 2 4 4 1 2 2 1 1 2 2 2 2 2 2 2 4 2 2 3 1 1 3 1 1 1 1 2 2 2 2 2 4 2 2 2 2 2 1 1 2 1 1 2 1 1 1 2 2 4 2 2 2 1 4 2 2 1 1 1 2 1 1 2 2 1 $$$$ Hetacillin NPC 12051113412D 28 31 0 0 0 0 999 V2000 -0.5375 -2.2458 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5375 -3.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5034 -1.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3283 -1.0563 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5810 -1.8418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9091 -2.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2466 -1.8347 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.0958 -0.3333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7458 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3291 0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7459 1.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5780 1.0997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9917 0.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5725 -0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3292 -3.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5042 -3.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1250 -3.6542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2875 -2.2458 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2875 -3.0708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 -3.3257 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5570 -2.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3173 -2.3432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3338 -2.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2833 -1.4208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4066 -4.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2282 -4.1527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9213 -4.7419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 -1.9909 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12 13 1 0 0 0 0 4 5 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 5 6 1 0 0 0 0 6 15 1 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 7 3 1 0 0 0 0 2 17 2 0 0 0 0 3 4 1 0 0 0 0 3 8 2 0 0 0 0 7 1 1 1 0 0 0 1 2 1 0 0 0 0 4 9 1 6 0 0 0 21 22 1 0 0 0 0 9 10 2 0 0 0 0 21 23 1 0 0 0 0 18 24 1 6 0 0 0 10 11 1 0 0 0 0 20 25 1 6 0 0 0 2 19 1 0 0 0 0 25 26 1 0 0 0 0 11 12 2 0 0 0 0 25 27 2 0 0 0 0 18 1 1 0 0 0 0 19 20 1 0 0 0 0 18 19 1 0 0 0 0 28 18 1 0 0 0 0 20 21 1 0 0 0 0 28 21 1 0 0 0 0 M END > <Name> Hetacillin > <MolecularFormula> C19H23N3O4S > <MolecularWeight> 389.47 > <ExactMass> 389.1409 > <HeavyAtoms> 27 > <Rings> 4 > <AromaticRings> 1 > <MolecularVolume> 347.75 > <RotatableBonds> 3 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 7 > <SLogP> 2.84 > <SMR> 103.32 > <TPSA> 89.95 > <Fsp3Carbons> 0.53 > <Sp3Carbons> 10 > <MolecularComplexity> 64 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;238;NumericalValues;IDsAndValuesString;C N O S C:C C=O CC CN CO CS C:C:C C:CC CC=O CCC CCN CCO CCS CNC CSC NC=O NCN NCS O=CO C:C:C:C C:C:CC C:CCC C:CCN CCC=O CCCC CCCN CCCO CCCS CCNC CCSC CNC=O CNCN CNCS CSCN NCC=O NCCN NCCO NCCS C:C:C:C:C C:C:C:CC C:C:CCC C:C:CCN C:CCC=O C:CCCN C:CCNC CCCC=O CCCCO CCCNC CCCSC CCNC=O CCNCC CCNCN CCNCS CCSCC CCSCN CNCC=O CNCCN CNCCO CNCCS CNCNC CNCSC CSCCN NCNC=O O=CCCS O=CNCS OCCCS C:C:C:C:C:C C:C:C:C:CC C:C:C:CCC C:C:C:CCN C:C:CCC=O C:C:CCCN C:C:CCNC C:CCCNC C:CCNCC C:CCNCN CCCNC=O CCCNCC CCCSCC CCCSCN CCNCC=O CCNCCN CCNCCO CCNCCS CCNCNC CCNCSC CCSCCN CCSCNC CNCCC=O CNCCCN CNCCCS CNCCNC CNCCSC CNCNC=O CSCCC=O CSCCCO CSCNC=O NCCNC=O NCCNCC NCCNCN NCCNCS NCNCC=O NCNCCS O=CCCNC O=CCNC=O O=CCNCS O=CNCCO O=CNCCS OCCNCS SCCCNC C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:CCC C:C:C:C:CCN C:C:C:CCC=O C:C:C:CCCN C:C:C:CCNC C:C:CCCNC C:C:CCNCC C:C:CCNCN C:CCCNCC C:CCNCNC CCCNCC=O CCCNCCC CCCNCCN CCCNCCO CCCNCCS CCCNCNC CCCNCSC CCCSCCC CCCSCCN CCCSCNC CCNCCC=O CCNCCCN CCNCCCS CCNCCNC CCNCCSC CCNCNC=O CCNCNCC CCNCSCC CCSCCC=O CCSCCCO CCSCCNC CCSCNC=O CNCCNC=O CNCCNCC CNCCNCN CNCCNCS CNCCSCN CNCNCC=O CNCNCCN CNCNCCS CSCCCNC CSCCNC=O CSCCNCN CSCNCCN NCCNCC=O NCCNCCN NCCNCCO NCCNCCS NCCSCCN NCSCCC=O NCSCCCO O=CCNCNC C:C:C:C:C:CCC C:C:C:C:C:CCN C:C:C:C:CCC=O C:C:C:C:CCCN C:C:C:C:CCNC C:C:C:CCCNC C:C:C:CCNCC C:C:C:CCNCN C:C:CCCNCC C:C:CCNCNC C:CCCNCC=O C:CCCNCCN C:CCCNCCS C:CCCNCNC C:CCNCNC=O C:CCNCNCC CC:C:C:C:C:C:C CCCNCCC=O CCCNCCCN CCCNCCNC CCCNCCSC CCCSCCC=O CCCSCCCO CCCSCCNC CCCSCNC=O CCCSCNCC CCNCCNC=O CCNCCNCC CCNCCNCN CCNCCNCS CCNCCSCC CCNCCSCN CCNCNCC=O CCNCNCCN CCNCNCCS CCSCCCNC CCSCCNC=O CCSCCNCN CCSCNCC=O CCSCNCCN CCSCNCCO CNCCNCC=O CNCCNCCN CNCCNCCO CNCCNCCS CNCCNCNC CNCCNCSC CNCCSCCN CNCNCCSC CNCSCCC=O CNCSCCCO CSCCNCCN NCCNCCSC NCCSCCC=O NCCSCCCO NCNCCNC=O NCNCCNCC NCNCCNCS O=CCCNCC=O O=CCCNCCO O=CCCSCNC O=CCNCCCN O=CCNCCCS O=CNCCNC=O O=CNCCNCC O=CNCCNCS O=CNCCSCN OCCCSCNC OCCNCCCN OCCNCCCS;19 3 4 1 6 3 10 8 1 2 6 2 3 7 13 1 4 7 1 2 1 1 1 6 2 2 2 3 2 3 1 2 21 4 4 3 2 1 3 3 1 2 6 2 2 2 2 2 2 2 2 8 2 7 16 3 2 3 2 5 8 2 3 2 1 2 1 2 1 1 1 2 2 2 2 2 2 4 4 2 2 10 4 1 7 10 2 4 6 2 4 5 1 1 1 6 2 1 2 1 1 3 5 2 1 1 1 1 2 1 1 2 1 1 1 1 2 2 2 2 2 4 4 2 8 4 2 2 6 1 1 1 2 1 1 2 2 2 1 13 4 1 4 5 4 1 6 3 5 10 4 2 1 2 2 1 1 1 1 1 3 2 2 2 1 1 1 1 1 1 2 2 2 4 4 2 8 4 2 4 2 2 2 4 1 2 2 11 3 2 1 2 1 1 3 19 2 3 9 1 4 4 2 4 4 3 2 2 2 4 3 4 2 3 2 3 1 1 1 1 1 1 1 1 5 1 1 1 1 1 1 1 5 1 1 1 1 1 $$$$ Levopropoxyphene NPC 12051113412D 25 26 0 0 0 0 999 V2000 0.6250 -9.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0895 -9.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0895 -10.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6250 -11.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3395 -10.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3395 -9.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0539 -9.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7684 -9.9625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4829 -9.5500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4829 -8.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1973 -9.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9118 -9.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9118 -8.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6263 -9.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -10.7413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0383 -10.7421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6901 -10.9168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4390 -11.7027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9941 -12.3131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8002 -12.1376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0512 -11.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8351 -10.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0487 -11.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4185 -10.3723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8456 -11.9661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 1 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 8 15 1 1 0 0 0 8 16 1 6 0 0 0 15 17 1 0 0 0 0 15 21 2 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 16 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 M END > <Name> Levopropoxyphene > <MolecularFormula> C22H29NO2 > <MolecularWeight> 339.47 > <ExactMass> 339.2198 > <HeavyAtoms> 25 > <Rings> 2 > <AromaticRings> 2 > <MolecularVolume> 352.74 > <RotatableBonds> 9 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 3 > <SLogP> 4.56 > <SMR> 102.86 > <TPSA> 29.54 > <Fsp3Carbons> 0.41 > <Sp3Carbons> 9 > <MolecularComplexity> 49 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;107;NumericalValues;IDsAndValuesString;C N O C:C C=O CC CN CO C:C:C C:CC CC=O CCC CCN CCO CNC COC O=CO C:C:C:C C:C:CC C:CCC C:CCO CCC=O CCCC CCCN CCCO CCNC CCOC COC=O C:C:C:C:C C:C:C:CC C:C:CCC C:C:CCO C:CCCC C:CCCO C:CCOC CCCCC CCCCN CCCNC CCCOC CCOC=O CCOCC NCCCO C:C:C:C:C:C C:C:C:C:CC C:C:C:CCC C:C:C:CCO C:C:CCCC C:C:CCCO C:C:CCOC C:CCCC:C C:CCCCC C:CCCCN C:CCCOC C:CCOC=O C:CCOCC CCCCCN CCCCNC CCCOC=O CCCOCC CNCCCO COCCCN C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:CCC C:C:C:C:CCO C:C:C:CCCC C:C:C:CCCO C:C:C:CCOC C:C:CCCC:C C:C:CCCCC C:C:CCCCN C:C:CCCOC C:C:CCOC=O C:C:CCOCC C:CCCCCN C:CCCCNC C:CCCOC=O C:CCCOCC C:CCOCCC CCCCCNC CCCOCCC CCOCCCN CNCCCOC NCCCOC=O C:C:C:C:C:CCC C:C:C:C:C:CCO C:C:C:C:CCCC C:C:C:C:CCCO C:C:C:C:CCOC C:C:C:CCCC:C C:C:C:CCCCC C:C:C:CCCCN C:C:C:CCCOC C:C:C:CCOC=O C:C:C:CCOCC C:C:CCCC:C:C C:C:CCCCCN C:C:CCCCNC C:C:CCCOC=O C:C:CCCOCC C:C:CCOCCC C:CCCCCNC C:CCCOCCC CC:C:C:C:C:C:C CCCOCCCN CCOCCCNC CNCCCOC=O;22 1 2 12 1 8 3 2 12 4 1 8 1 4 3 1 1 12 4 6 2 1 6 2 4 2 4 1 12 4 6 2 10 2 2 2 2 4 4 3 3 1 2 4 6 2 10 2 2 4 4 2 2 2 2 1 4 3 6 2 1 2 2 6 2 10 2 2 8 4 2 2 2 2 2 4 2 2 2 2 3 1 2 1 3 1 10 2 2 8 4 2 2 2 2 4 2 4 2 2 2 4 2 2 1 2 2 $$$$ Quinidine NPC 12051113412D 26 29 0 0 0 0 999 V2000 0.3731 -4.5434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1410 -4.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3539 -5.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3174 -4.0921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1024 -3.2238 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7893 -4.5666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3599 -5.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0408 -5.7706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0314 -4.4856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1213 -2.6450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2497 -2.8148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7701 -5.3847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0545 -5.2998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8031 -4.0226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2209 -2.3054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5187 -1.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5826 -4.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1747 -1.0436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3747 -2.7801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7341 -1.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7573 -0.4841 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6719 -2.0894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1129 0.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3296 -0.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7964 -3.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5753 0.0097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 6 0 0 0 6 12 2 0 0 0 0 7 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 10 25 1 6 0 0 0 21 26 1 1 0 0 0 M END > <Name> Quinidine > <MolecularFormula> C20H24N2O2 > <MolecularWeight> 324.42 > <ExactMass> 324.1838 > <HeavyAtoms> 24 > <Rings> 5 > <AromaticRings> 2 > <MolecularVolume> 303.26 > <RotatableBonds> 4 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 4 > <SLogP> 4.03 > <SMR> 96.52 > <TPSA> 45.59 > <Fsp3Carbons> 0.45 > <Sp3Carbons> 9 > <MolecularComplexity> 59 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;161;NumericalValues;IDsAndValuesString;C N O C:C C:N C=C CC CN CO C:C:C C:C:N C:CC C:CO C:N:C C=CC CCC CCN CCO CNC COC C:C:C:C C:C:C:N C:C:CC C:C:CO C:C:N:C C:CCC C:CCO C:COC C=CCC CCCC CCCN CCCO CCNC NCCO C:C:C:C:C C:C:C:C:N C:C:C:CC C:C:C:CO C:C:C:N:C C:C:CCC C:C:CCO C:C:COC C:C:N:C:C C:CCCC C:CCCN C=CCCC C=CCCN CC:C:C:N CCCCC CCCCN CCCCO CCCNC CCNCC CNCCO C:C:C:C:C:C C:C:C:C:C:N C:C:C:C:CC C:C:C:C:CO C:C:C:C:N:C C:C:C:CCC C:C:C:CCO C:C:C:COC C:C:C:N:C:C C:C:CCCC C:C:CCCN C:CCCCC C:CCCNC C:N:C:C:CC C=CCCCC C=CCCNC CC:C:C:CO CCC:C:C:N CCCCCC CCCCCN CCCCCO CCCCNC CCCNCC CCNCCO N:C:C:C:CO N:C:C:CCO C:C:C:C:C:C:C C:C:C:C:C:C:N C:C:C:C:C:CC C:C:C:C:C:CO C:C:C:C:C:N:C C:C:C:C:CCC C:C:C:C:CCO C:C:C:C:COC C:C:C:C:N:C:C C:C:C:CCCC C:C:C:CCCN C:C:C:N:C:C:C C:C:CCCCC C:C:CCCNC C:C:N:C:C:CC C:CCCCCC C:CCCNCC C:N:C:C:C:CO C:N:C:C:CCC C:N:C:C:CCO C=CCCCCC C=CCCCCN C=CCCNCC CC:C:C:COC CCC:C:C:CO CCCC:C:C:N CCCCCCC CCCCCCO CCCCCNC CCCCNCC CCCNCCC CCCNCCO COC:C:C:C:N N:C:C:CCCN OC:C:C:CCO C:C:C:C:C:C:C:C C:C:C:C:C:C:C:N C:C:C:C:C:C:CC C:C:C:C:C:C:CO C:C:C:C:C:C:N:C C:C:C:C:C:CCC C:C:C:C:C:CCO C:C:C:C:C:COC C:C:C:C:C:N:C:C C:C:C:C:CCCC C:C:C:C:CCCN C:C:C:C:N:C:C:C C:C:C:CCCCC C:C:C:CCCNC C:C:C:N:C:C:CC C:C:CCCCCC C:C:CCCNCC C:C:N:C:C:C:CO C:C:N:C:C:CCC C:C:N:C:C:CCO C:CCCCCCC C:CCCNCCC C:N:C:C:C:COC C:N:C:C:CCCC C:N:C:C:CCCN C=CCCCCCC C=CCCCCCO C=CCCCCNC C=CCCNCCC C=CCCNCCO CC:C:C:C:C:CO CC:C:C:N:C:C:C CCC:C:C:COC CCCC:C:C:CO CCCCC:C:C:N CCCCCCNC CCCCCNCC CCCCNCCC CCCCNCCO CNCCC:C:C:N CNCCCCCN COC:C:C:CCO N:C:C:C:C:C:C:C N:C:C:C:C:C:CO NCCC:C:C:CO OC:C:C:C:C:C:C;20 2 2 9 2 1 9 3 3 10 3 2 2 1 1 10 4 2 3 1 11 4 3 2 3 2 2 2 2 10 5 1 8 1 12 4 2 3 4 3 3 2 2 2 2 2 1 2 8 6 1 10 5 2 7 3 2 3 2 2 2 3 4 3 3 2 4 2 2 2 1 2 5 3 2 8 7 2 2 2 6 2 2 3 3 2 2 3 3 2 2 2 3 6 2 4 4 2 2 2 1 2 3 1 1 2 3 3 10 7 3 3 2 2 1 4 1 1 1 2 2 2 3 4 2 2 3 2 4 1 6 6 2 2 2 6 6 2 2 2 1 1 4 1 1 1 2 1 1 2 4 6 9 4 4 3 1 2 1 1 1 $$$$ Levomethadyl acetate NPC 12051113412D 26 27 0 0 1 0 999 V2000 13.0224 -13.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0224 -13.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7338 -14.2214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4452 -13.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4452 -13.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7338 -12.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8676 -13.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8676 -13.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1562 -12.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5372 -14.2214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2482 -13.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2482 -13.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5372 -12.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5606 -11.7279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5391 -11.5791 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5085 -11.7158 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.0669 -12.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7871 -10.7799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.5505 -10.5788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1917 -10.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7440 -10.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7051 -11.9046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1898 -11.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1886 -10.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3791 -11.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4617 -10.5277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 7 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 9 16 1 0 0 0 0 15 17 1 1 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 1 0 0 0 22 23 1 0 0 0 0 21 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 M END > <Name> Levomethadyl acetate > <MolecularFormula> C23H31NO2 > <MolecularWeight> 353.50 > <ExactMass> 353.2355 > <HeavyAtoms> 26 > <Rings> 2 > <AromaticRings> 2 > <MolecularVolume> 370.04 > <RotatableBonds> 9 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 3 > <SLogP> 5.23 > <SMR> 108.30 > <TPSA> 29.54 > <Fsp3Carbons> 0.43 > <Sp3Carbons> 10 > <MolecularComplexity> 48 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;95;NumericalValues;IDsAndValuesString;C N O C:C C=O CC CN CO C:C:C C:CC CC=O CCC CCN CCO CNC COC O=CO C:C:C:C C:C:CC C:CCC CCCC CCCN CCCO CCNC CCOC COC=O C:C:C:C:C C:C:C:CC C:C:CCC C:CCC:C C:CCCC C:CCCO CCCCC CCCCN CCCCO CCCNC CCCOC CCOC=O CCOCC C:C:C:C:C:C C:C:C:C:CC C:C:C:CCC C:C:CCC:C C:C:CCCC C:C:CCCO C:CCCCC C:CCCCN C:CCCOC CCCCCC CCCCCN CCCCCO CCCCNC CCCCOC CCCOC=O CCCOCC NCCCCO C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:CCC C:C:C:CCC:C C:C:C:CCCC C:C:C:CCCO C:C:CCC:C:C C:C:CCCCC C:C:CCCCN C:C:CCCOC C:CCCCNC C:CCCOC=O C:CCCOCC CCCCCCC CCCCCCN CCCCCNC CCCCCOC CCCCOC=O CCCCOCC CNCCCCO COCCCCN C:C:C:C:C:CCC C:C:C:C:CCC:C C:C:C:C:CCCC C:C:C:C:CCCO C:C:C:CCC:C:C C:C:C:CCCCC C:C:C:CCCCN C:C:C:CCCOC C:C:CCCCNC C:C:CCCOC=O C:C:CCCOCC CC:C:C:C:C:C:C CCCCCCNC CCCCCOC=O CCCCCOCC CCOCCCCN CNCCCCOC NCCCCOC=O;23 1 2 12 1 9 3 2 12 4 1 10 2 3 3 1 1 12 4 12 8 1 4 4 3 1 12 4 12 4 8 4 7 3 1 2 4 2 2 2 4 12 8 8 4 8 4 4 2 1 1 6 1 4 4 1 2 2 12 8 8 4 4 8 4 4 8 4 4 1 1 2 1 1 1 2 1 6 8 8 4 8 8 4 4 8 4 4 2 2 1 1 1 2 1 $$$$ Talampicillin NPC 12051113412D 34 38 0 0 1 0 999 V2000 1.8375 0.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0493 0.2826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 0.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5644 0.9500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2202 0.6951 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0452 0.6951 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6286 1.2784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4151 2.0753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6182 2.2889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9984 2.6587 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7953 2.4452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 3.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9880 3.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7745 4.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3578 5.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1547 4.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3683 4.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0452 -0.1299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6286 -0.7133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2202 -0.1299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5644 -0.3849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8193 -1.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6263 -1.3410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2673 -1.7826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5222 -2.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0373 -3.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5222 -3.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2673 -4.6867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3069 -3.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0213 -4.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7358 -3.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7358 -2.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0213 -2.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3069 -2.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 4 1 6 0 0 0 5 6 1 0 0 0 0 6 7 1 6 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 6 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 6 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 5 20 1 0 0 0 0 20 21 1 0 0 0 0 2 21 1 0 0 0 0 21 22 1 6 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 25 34 1 0 0 0 0 29 34 2 0 0 0 0 M END > <Name> Talampicillin > <MolecularFormula> C24H23N3O6S > <MolecularWeight> 481.52 > <ExactMass> 481.1308 > <HeavyAtoms> 34 > <Rings> 5 > <AromaticRings> 2 > <MolecularVolume> 418.01 > <RotatableBonds> 6 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 9 > <SLogP> 2.79 > <SMR> 124.13 > <TPSA> 130.10 > <Fsp3Carbons> 0.33 > <Sp3Carbons> 8 > <MolecularComplexity> 62 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;307;NumericalValues;IDsAndValuesString;C N O S C:C C=O CC CN CO CS C:C:C C:CC CC=O CCC CCN CCO CCS CNC COC CSC NC=O NCS O=CO OCO C:C:C:C C:C:CC C:CC=O C:CCC C:CCN C:CCO CC:CC CCC=O CCCC CCCN CCCO CCCS CCNC CCOC CCSC CNC=O CNCS COC=O COCO CSCN NCC=O NCCN NCCO NCCS C:C:C:C:C C:C:C:CC C:C:CC=O C:C:CCC C:C:CCN C:C:CCO C:CCC=O C:CCCN C:CCOC CC:CC=O CC:CCO CCCC=O CCCCO CCCNC CCCOC CCCSC CCNC=O CCNCC CCNCS CCOC=O CCOCC CCOCO CCSCC CCSCN CNCC=O CNCCN CNCCO CNCCS CNCSC COCCN COCOC CSCCN NCCCS O=CCCS O=CNCS O=COCO OCCCS C:C:C:C:C:C C:C:C:C:CC C:C:C:CC=O C:C:C:CCC C:C:C:CCN C:C:C:CCO C:C:CCC=O C:C:CCCN C:C:CCOC C:CCCNC C:CCOC=O C:CCOCC C:CCOCO CC:CCOC CCCCOC CCCNC=O CCCNCC CCCNCS CCCOCC CCCOCO CCCSCC CCNCC=O CCNCCN CCNCCO CCNCCS CCNCSC CCOCCN CCOCOC CCSCCN CCSCNC CNCCCN CNCCCS CNCCNC CNCCOC CNCCSC COCCCS COCOC=O CSCCC=O CSCCCN CSCCCO CSCNC=O NCCNC=O NCCNCC NCCNCS NCCOCO O=CC:CCO O=CCCNC O=CCNC=O O=CCNCS O=CNCCO O=CNCCS OCC:CCO OCCNCS SCCCNC C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:CC=O C:C:C:C:CCC C:C:C:C:CCN C:C:C:C:CCO C:C:C:CCC=O C:C:C:CCCN C:C:C:CCOC C:C:CCCNC C:C:CCOC=O C:C:CCOCC C:C:CCOCO C:CCCNCC C:CCOCC:C C:CCOCCC C:CCOCCN C:CCOCOC CC:CCOC=O CC:CCOCC CCCCOCC CCCCOCO CCCNCC=O CCCNCCC CCCNCCN CCCNCCO CCCNCCS CCCNCSC CCCOCOC CCCSCCC CCCSCCN CCCSCNC CCNCCC=O CCNCCCN CCNCCCS CCNCCNC CCNCCOC CCNCCSC CCNCSCC CCOCCCS CCOCCNC CCOCOC=O CCOCOCC CCSCCC=O CCSCCCN CCSCCCO CCSCCNC CCSCNC=O CNCCNC=O CNCCNCC CNCCNCS CNCCOCO CNCCSCN COCC:CC=O COCC:CCO COCCCSC COCCNC=O COCCNCS COCOCCN CSCCCNC CSCCNC=O CSCNCC=O CSCNCCN CSCNCCO NCCNCC=O NCCNCCN NCCNCCO NCCNCCS O=CC:CCOC O=COCOC=O OCC:CCOC OCOCCCS C:C:C:C:C:CC=O C:C:C:C:C:CCC C:C:C:C:C:CCN C:C:C:C:C:CCO C:C:C:C:CCC=O C:C:C:C:CCCN C:C:C:C:CCOC C:C:C:CCCNC C:C:C:CCOC=O C:C:C:CCOCC C:C:C:CCOCO C:C:CCCNCC C:C:CCOCC:C C:C:CCOCCC C:C:CCOCCN C:C:CCOCOC C:CCCNCC=O C:CCCNCCN C:CCCNCCS C:CCOCCCC C:CCOCCCS C:CCOCCNC C:CCOCOC=O C:CCOCOCC CC:C:C:C:C:C:C CC:C:C:C:C:CC CC:CCOCCC CC:CCOCCN CCCCOCOC CCCNCCC=O CCCNCCCN CCCNCCCS CCCNCCNC CCCNCCOC CCCNCCSC CCCOCOC=O CCCOCOCC CCCSCCC=O CCCSCCCO CCCSCCNC CCCSCNC=O CCNCCCSC CCNCCNC=O CCNCCNCC CCNCCNCS CCNCCOCC CCNCCOCO CCNCCSCC CCOCC:CC=O CCOCC:CCO CCOCCCSC CCOCCNC=O CCOCCNCS CCOCOCCN CCSCCCNC CCSCCCOC CCSCCNC=O CCSCNCC=O CCSCNCCN CCSCNCCO CNCCNCC=O CNCCNCCN CNCCNCCO CNCCNCCS CNCCNCSC CNCCOCOC CNCSCCC=O CNCSCCCO COCC:CCOC COCCNCCN COCCNCSC COCOCCCS CSCCCOCO CSCCNCCN NCCNCCSC NCCOCOC=O NCCSCCC=O NCCSCCCO O=CC:CCOC=O O=CCCNCC=O O=CCCNCCO O=CCCNCCS O=CCCSCNC O=CCNCCCN O=CCNCCCS O=CNCCNC=O O=CNCCNCC O=CNCCNCS O=CNCCOCO O=CNCCSCN O=COCC:CCO OCCCSCNC OCCNCCCN OCCNCCCS OCOCCNCS SCCNCCCN;24 3 6 1 12 4 10 6 4 2 12 6 4 6 9 4 4 4 2 1 2 1 2 1 12 6 2 2 2 6 1 3 2 4 1 2 9 4 4 3 2 2 2 1 3 3 1 2 12 6 2 2 2 6 2 2 4 1 2 2 2 7 1 2 5 6 2 2 1 2 3 2 3 6 2 2 1 1 1 1 1 2 1 2 1 2 6 2 2 2 6 2 2 6 2 3 3 1 1 2 2 8 2 1 1 4 3 7 2 3 2 1 2 3 2 1 1 3 2 2 1 2 2 1 1 1 3 2 1 1 2 2 2 1 1 2 1 1 1 2 3 2 2 2 6 2 2 6 2 4 4 2 4 1 2 2 1 1 1 2 2 2 2 6 1 1 2 1 1 1 2 2 2 2 7 2 2 2 1 2 2 1 4 2 1 3 2 4 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 3 2 2 3 1 1 1 1 1 1 1 3 2 2 6 2 4 4 2 4 2 2 2 2 2 4 2 4 2 4 1 1 3 1 1 1 2 2 2 2 7 1 3 1 1 2 1 1 1 1 5 5 1 2 2 3 1 1 1 1 1 1 2 1 3 2 2 2 2 3 2 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 $$$$ Fusidic acid NPC 12051113412D 37 40 0 0 1 0 999 V2000 2.5226 -3.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5226 -2.4116 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2370 -1.9991 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9515 -2.4116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2370 -1.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5226 -0.7616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8081 -1.1741 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8081 -0.3491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8081 -1.9991 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0936 -2.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3791 -1.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3791 -1.1741 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0334 -1.8886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0936 -0.7616 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0936 0.0634 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8081 0.4759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3791 0.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3353 0.0634 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1200 0.3183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6049 -0.3491 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1200 -1.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3353 -0.7616 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2766 -1.5845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4299 -0.3491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8424 0.3653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1279 0.7778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6674 0.3653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3749 1.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8229 1.7160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0778 2.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5258 3.1137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7807 3.8984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5877 4.0699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2287 4.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1819 1.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4368 2.0591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7339 0.6614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 6 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 7 6 1 0 0 0 0 7 8 1 6 0 0 0 7 9 1 0 0 0 0 9 2 1 0 0 0 0 9 10 1 1 0 0 0 10 11 1 0 0 0 0 12 11 1 0 0 0 0 12 13 1 1 0 0 0 14 12 1 1 0 0 0 14 7 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 6 0 0 0 15 17 1 0 0 0 0 18 17 1 1 0 0 0 18 19 1 0 0 0 0 20 19 1 0 0 0 0 20 21 1 0 0 0 0 22 21 1 0 0 0 0 12 22 1 0 0 0 0 22 18 1 0 0 0 0 22 23 1 6 0 0 0 20 24 1 6 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 19 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 28 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 M END > <Name> Fusidic acid > <MolecularFormula> C31H48O6 > <MolecularWeight> 516.71 > <ExactMass> 516.3451 > <HeavyAtoms> 37 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 537.60 > <RotatableBonds> 6 > <HydrogenBondDonors> 3 > <HydrogenBondAcceptors> 6 > <SLogP> 6.53 > <SMR> 144.09 > <TPSA> 104.06 > <Fsp3Carbons> 0.81 > <Sp3Carbons> 25 > <MolecularComplexity> 42 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;103;NumericalValues;IDsAndValuesString;C O C=C C=O CC CO C=CC CC=O CCC CCO COC O=CO C=CC=O C=CCC C=CCO CC=CC CCC=O CCCC CCCO CCOC COC=O C=CCCC C=CCOC CC=CC=O CC=CCC CC=CCO CCCC=O CCCCC CCCCO CCCOC CCOC=O CCOCC C=CCCC=C C=CCCCC C=CCCCO C=CCOC=O C=CCOCC CC=CCCC CC=CCOC CCC=CC=O CCC=CCC CCC=CCO CCCCC=O CCCCCC CCCCCO CCCCOC CCCOC=O CCCOCC O=CC=CCO OCC=CCO C=CCCC=CC C=CCCCC=O C=CCCCCC C=CCCCCO CC=CCCCC CC=CCCCO CC=CCOC=O CC=CCOCC CCC=CCCC CCC=CCOC CCCC=CC=O CCCC=CCO CCCCCCC CCCCCCO CCCCCOC CCCCOC=O CCCCOCC COCC=CC=O COCC=CCO OCCCCCC OCCCCCO C=CCCC=CCC C=CCCC=CCO C=CCCCCCC C=CCCCCCO C=CCCCCOC CC=CCCC=CC CC=CCCCC=O CC=CCCCCC CC=CCCCCO CCC=CCCCC CCC=CCCCO CCC=CCOC=O CCC=CCOCC CCCC=CCCC CCCC=CCOC CCCCC=CC=O CCCCC=CCO CCCCCCCC CCCCCCCO CCCCCCOC CCCCCOC=O CCCCCOCC CCOCC=CC=O CCOCC=CCO COCCCCCC COCCCCCO O=CC=CCCCO O=CC=CCOC=O O=COCC=CCO OCC=CCCCO OCCCCCCC OCCCCCCO;31 6 2 2 31 5 7 2 44 8 1 2 1 5 2 6 1 64 9 3 1 7 1 2 10 4 1 83 17 2 2 2 1 8 1 1 1 14 2 3 3 4 1 91 27 5 2 2 1 1 4 1 10 2 16 2 2 2 8 1 5 6 117 27 8 5 5 1 1 1 1 3 1 14 1 1 4 2 20 4 7 1 1 1 5 1 7 7 155 23 8 8 8 1 1 1 1 1 1 1 1 12 4 $$$$ Metoserpate NPC 12051113412D 34 38 0 0 1 0 999 V2000 -3.4918 -7.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9820 -7.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6525 -8.7182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8327 -8.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3425 -8.1474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6721 -7.3911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5213 -8.0677 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3434 -7.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0546 -6.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3303 -5.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0480 -6.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6257 -6.8553 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6192 -6.0303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0855 -7.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8032 -6.8667 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0986 -5.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8098 -6.0417 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5144 -7.2848 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2321 -6.8780 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2387 -6.0530 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5275 -5.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1427 -9.3818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9624 -9.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6257 -7.6803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8098 -5.2167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8032 -7.6917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5079 -8.1098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2190 -8.5280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7901 -8.5166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9433 -7.2962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9564 -5.6462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9629 -4.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9368 -8.1211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2125 -9.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 2 0 0 0 0 7 5 1 0 0 0 0 6 5 1 0 0 0 0 9 6 1 0 0 0 0 7 8 1 0 0 0 0 11 9 1 0 0 0 0 9 8 2 0 0 0 0 8 12 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 17 16 1 0 0 0 0 13 16 1 0 0 0 0 13 12 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 17 21 1 0 0 0 0 17 15 1 0 0 0 0 3 22 1 0 0 0 0 22 23 1 0 0 0 0 12 24 1 1 0 0 0 17 25 1 6 0 0 0 15 26 1 6 0 0 0 18 27 1 1 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 19 30 1 6 0 0 0 20 31 1 6 0 0 0 31 32 1 0 0 0 0 30 33 1 0 0 0 0 28 34 1 0 0 0 0 M END > <Name> Metoserpate > <MolecularFormula> C24H32N2O5 > <MolecularWeight> 428.52 > <ExactMass> 428.2311 > <HeavyAtoms> 31 > <Rings> 5 > <AromaticRings> 1 > <MolecularVolume> 403.81 > <RotatableBonds> 5 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 7 > <SLogP> 4.19 > <SMR> 119.34 > <TPSA> 69.26 > <Fsp3Carbons> 0.62 > <Sp3Carbons> 15 > <MolecularComplexity> 67 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;282;NumericalValues;IDsAndValuesString;C N O C:C C=C C=O CC CN CO C:C:C C:CC C:CN C:CO C=CC C=CN CC=O CCC CCN CCO CNC COC O=CO C:C:C:C C:C:CC C:C:CN C:C:CO C:CC=C C:CCC C:CNC C:COC C=CCC C=CCN C=CNC CC:CN CC=CC CC=CN CCC=O CCCC CCCN CCCO CCNC CCOC COC=O NCCN OCCO C:C:C:C:C C:C:C:CC C:C:C:CN C:C:C:CO C:C:CC=C C:C:CCC C:C:CNC C:C:COC C:CC=CC C:CC=CN C:CCCC C:CNC=C C:CNCC C=CCCC C=CCCN C=CCNC CC=CCC CC=CCN CC=CNC CCC:CN CCC=CN CCCC=O CCCCC CCCCN CCCCO CCCNC CCCOC CCNCC CNCCN COCCO NC:C:CO O=CCCO OCCCO C:C:C:C:C:C C:C:C:C:CC C:C:C:C:CN C:C:C:C:CO C:C:C:CC=C C:C:C:CCC C:C:C:CNC C:C:C:COC C:C:CC=CC C:C:CC=CN C:C:CCCC C:C:CNC=C C:C:CNCC C:CC=CCC C:CC=CCN C:CC=CNC C:CCCCN C:CNC=CC C:CNCCC C:CNCCN C=CCCCC C=CCCNC C=CCNCC CC:C:C:CO CC=CC:CN CC=CCCC CC=CCNC CCC=CCC CCC=CNC CCCC:CN CCCCC=O CCCCCC CCCCCN CCCCCO CCCCNC CCCCOC CCCNCC CCNCCN CNC:C:CO CNCCNC COC:C:CN COCCC=O COCCCO COCCOC NC=CCCN NCCCCO O=CCCCO OCCCCO C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:C:CN C:C:C:C:C:CO C:C:C:C:CC=C C:C:C:C:CCC C:C:C:C:CNC C:C:C:C:COC C:C:C:CC=CC C:C:C:CC=CN C:C:C:CCCC C:C:C:CNC=C C:C:C:CNCC C:C:CC=CCC C:C:CC=CCN C:C:CC=CNC C:C:CCCCN C:C:CNC=CC C:C:CNCCC C:C:CNCCN C:CC=CCCC C:CC=CCNC C:CC=CNC:C C:CCCCNC C:CNC=CCC C:CNCCCC C:CNCCNC C=CC:C:C:CO C=CCCCCC C=CCCNCC C=CCNCCC C=CNC:C:CO CC:C:C:COC CC=CC:CNC CC=CCCCC CC=CCNCC CC=CNC:CC CCC:C:C:CO CCC:CNCC CCC=CC:CN CCC=CCCC CCC=CCNC CCCCCC=O CCCCCCC CCCCCCN CCCCCCO CCCCCNC CCCCCOC CCCCNCC CCCNCCC CCCNCCN CCNC:C:CO CCNCCNC CNC:C:COC CNC=CCCN CNCCC=CN CNCCCCO COCCCC=O COCCCCN COCCCCO COCCCOC NC:C:C:C:CO NC:CC=CCN NC:CCCCN NCCCCC=O NCCCCCO C:C:C:C:C:CC=C C:C:C:C:C:CCC C:C:C:C:C:CNC C:C:C:C:C:COC C:C:C:C:CC=CC C:C:C:C:CC=CN C:C:C:C:CCCC C:C:C:C:CNC=C C:C:C:C:CNCC C:C:C:CC=CCC C:C:C:CC=CCN C:C:C:CC=CNC C:C:C:CCCCN C:C:C:CNC=CC C:C:C:CNCCC C:C:C:CNCCN C:C:CC=CCCC C:C:CC=CCNC C:C:CC=CNC:C C:C:CCCCNC C:C:CNC=CC:C C:C:CNC=CCC C:C:CNCCCC C:C:CNCCNC C:CC=CCCCC C:CC=CCNCC C:CCCCNCC C:CNC=CCCN C:CNCCCCC C:CNCCNCC C=CC:C:C:COC C=CCCCCC=O C=CCCCCCC C=CCCCCCO C=CCCNCCC C=CCNCCCC C=CNC:C:COC CC:C:C:C:C:C:C CC:C:C:C:C:CN CC=CC:C:C:CO CC=CCCCCC CC=CCNCCC CC=CNC:C:CO CCC:C:C:COC CCC:CNCCC CCC:CNCCN CCC=CC:CNC CCC=CCCCC CCC=CCCNC CCC=CCNCC CCC=CNC:CC CCCC:C:C:CO CCCC:CNCC CCCC=CC:CN CCCCCCC=O CCCCCCCC CCCCCCCN CCCCCCCO CCCCCCNC CCCCCCOC CCCCCNCC CCCCNCCC CCCCNCCN CCCNC:C:CO CCCNCCNC CCNC:C:COC CCNCCCCO CNC:C:C:C:CO CNC=CCCNC CNCC=CC:CN CNCC=CCCN CNCCCC:CN CNCCCCC=O CNCCCCCN CNCCCCCO CNCCCCOC COC:C:C:C:CN COCCCCCN COCCCCOC NC:C:C:C:C:C:C NC=CC:C:C:CO NC=CCCNCC NCC=CC:CNC NCCCCCC=O NCCCCCCO NCCNC:C:CO O=CCCCCCO OC:C:C:C:C:C:C OCCCCCCC OCCCCCCO;24 2 5 6 1 1 14 5 8 6 2 2 2 3 1 1 16 5 5 4 4 1 6 2 2 2 2 2 2 2 2 1 1 1 2 2 2 18 5 7 9 5 1 1 1 6 2 2 2 2 2 2 2 2 2 2 1 2 1 1 2 3 2 1 1 1 3 19 7 10 9 7 5 3 2 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 1 1 2 1 2 3 1 1 1 4 13 8 13 12 10 9 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 1 2 3 2 2 2 4 1 4 2 2 4 2 4 3 2 1 2 1 4 2 1 2 1 1 1 1 3 9 8 11 15 13 13 4 3 1 2 1 1 1 2 1 1 2 1 1 1 1 2 5 1 1 1 1 2 2 2 2 2 2 2 1 2 3 2 2 2 4 1 4 1 2 2 4 4 2 6 2 4 4 2 1 2 2 3 3 1 1 1 2 8 5 2 2 1 1 1 2 2 1 1 2 1 1 2 8 6 6 13 11 14 11 4 1 3 1 3 1 1 2 1 2 4 1 10 2 1 5 1 1 1 3 1 1 5 1 1 1 2 2 $$$$ Epitetracycline NPC 12051113412D 34 37 0 0 0 0 999 V2000 -1.0353 -2.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0364 -3.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3212 -3.4876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3230 -1.8338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3927 -2.2432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3915 -3.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1048 -3.4852 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1071 -1.8274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8249 -2.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8214 -3.0720 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5318 -3.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5387 -1.8324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2537 -2.2512 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2471 -3.0762 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9543 -3.4922 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9676 -1.8421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6794 -2.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6685 -3.0844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3707 -3.5024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0993 -2.2815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3925 -1.8589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3857 -1.0297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9601 -1.0130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9476 -4.3145 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0 3.2723 -1.4339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5344 -1.0047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1005 -1.0005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3293 -1.0047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2295 -4.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6590 -4.7329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2390 -3.8976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8133 -3.8935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3877 -3.8935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3173 -4.2811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14 15 1 0 0 0 0 15 18 1 0 0 0 0 17 16 1 0 0 0 0 17 18 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 7 10 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 5 4 2 0 0 0 0 16 23 2 0 0 0 0 4 1 1 0 0 0 0 15 24 1 6 0 0 0 5 6 1 0 0 0 0 13 25 1 1 0 0 0 9 12 2 0 0 0 0 12 26 1 0 0 0 0 10 11 1 0 0 0 0 8 27 2 0 0 0 0 11 14 1 0 0 0 0 4 28 1 0 0 0 0 13 12 1 0 0 0 0 24 29 1 0 0 0 0 13 14 1 0 0 0 0 24 30 1 0 0 0 0 1 2 2 0 0 0 0 14 31 1 1 0 0 0 10 32 1 1 0 0 0 2 3 1 0 0 0 0 7 33 1 1 0 0 0 3 6 2 0 0 0 0 7 34 1 0 0 0 0 13 16 1 0 0 0 0 M END > <Name> Epitetracycline > <MolecularFormula> C22H24N2O8 > <MolecularWeight> 444.43 > <ExactMass> 444.1533 > <HeavyAtoms> 32 > <Rings> 4 > <AromaticRings> 1 > <MolecularVolume> 400.02 > <RotatableBonds> 2 > <HydrogenBondDonors> 6 > <HydrogenBondAcceptors> 10 > <SLogP> 0.36 > <SMR> 110.56 > <TPSA> 181.62 > <Fsp3Carbons> 0.41 > <Sp3Carbons> 9 > <MolecularComplexity> 64 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;294;NumericalValues;IDsAndValuesString;C N O C:C C=C C=O CC CN CO C:C:C C:CC C:CO C=CC C=CO CC=O CCC CCN CCO CNC NC=O C:C:C:C C:C:CC C:C:CO C:CC=O C:CCC C:CCO C=CC=O C=CCC C=CCN C=CCO CC:CC CC:CO CC=CC CC=CO CCC=O CCCC CCCN CCCO CCNC NCCO O=CCO OCCO C:C:C:C:C C:C:C:CC C:C:C:CO C:C:CC=O C:C:CCC C:C:CCO C:CCC=C C:CCCC C=CCC=O C=CCCC C=CCCO C=CCNC CC:C:CO CC:CC=O CC:CCC CC:CCO CC=CC=O CC=CCC CC=CCN CC=CCO CCC:CO CCC=CO CCCC=O CCCCC CCCCN CCCCO CCCNC CNCCO NCC=CO NCCC=O NCCCO O=CC:CO O=CC=CO O=CCC=O O=CCCO C:C:C:C:C:C C:C:C:C:CC C:C:C:C:CO C:C:C:CC=O C:C:C:CCC C:C:C:CCO C:C:CCC=C C:C:CCCC C:CCC=CC C:CCC=CO C:CCCC=C C:CCCCC C=CCC:CC C=CCC:CO C=CCCC=C C=CCCCC C=CCCCN C=CCCCO CC:CCCC CC=CCC=O CC=CCCC CC=CCCO CC=CCNC CCC:C:CO CCC:CC=O CCC:CCC CCC:CCO CCC=CC=O CCC=CCC CCC=CCN CCC=CCO CCCC:CO CCCC=CO CCCCC=O CCCCCC CCCCCN CCCCCO CCCCNC CNCCCO NCC=CC=O NCC=CCN NCCCC=O NCCCCO O=CC:CCO O=CC=CCO O=CCCCO OC:C:CCO OC=CCCO OCCCCO C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:C:CO C:C:C:C:CC=O C:C:C:C:CCC C:C:C:C:CCO C:C:C:CCC=C C:C:C:CCCC C:C:CCC=CC C:C:CCC=CO C:C:CCCC=C C:C:CCCCC C:CCC=CCC C:CCC=CCO C:CCCC=CC C:CCCC=CO C:CCCCC=O C:CCCCCC C:CCCCCO C=CCC:CCC C=CCC:CCO C=CCCC:CC C=CCCC=CC C=CCCC=CO C=CCCCC=C C=CCCCC=O C=CCCCCC C=CCCCCN C=CCCCCO C=CCCCNC CC:C:C:C:CO CC:CCC=CC CC:CCC=CO CC:CCCCC CC=CCC:CO CC=CCCCC CC=CCCCN CC=CCCCO CCC=CCC=O CCC=CCCC CCC=CCCO CCC=CCNC CCCC:C:CO CCCC:CC=O CCCC=CC=O CCCC=CCN CCCC=CCO CCCCC:CO CCCCC=CO CCCCCC=O CCCCCCC CCCCCCN CCCCCCO CCCCCNC CNCC=CC=O CNCC=CCN CNCCCC=O CNCCCCO NCC=CCCO NCCCCCO O=CC=CCC=O O=CCCCCO OC:CCC=CO OC=CCCCO OCC=CCCO OCCCCCO C:C:C:C:C:CC=O C:C:C:C:C:CCC C:C:C:C:C:CCO C:C:C:C:CCC=C C:C:C:C:CCCC C:C:C:CCC=CC C:C:C:CCC=CO C:C:C:CCCC=C C:C:C:CCCCC C:C:CCC=CCC C:C:CCC=CCO C:C:CCCC=CC C:C:CCCC=CO C:C:CCCCC=O C:C:CCCCCC C:C:CCCCCO C:CCC=CCC=O C:CCC=CCCC C:CCCC=CCC C:CCCC=CCO C:CCCCCC:C C:CCCCCCC C:CCCCCCN C:CCCCCCO C=CCC:CCCC C=CCCC:C:CO C=CCCC:CC=O C=CCCC=CC=O C=CCCC=CCC C=CCCC=CCN C=CCCCC=CC C=CCCCCC=C C=CCCCCC=O C=CCCCCCC C=CCCCCCO C=CCCCCNC CC:C:C:C:C:C:C CC:C:C:C:C:CC CC:C:C:C:C:CO CC:CCC=CCC CC:CCC=CCO CC:CCCC=CC CC:CCCC=CO CC:CCCCCC CC=CCC:CCC CC=CCC:CCO CC=CCCC=CC CC=CCCC=CO CC=CCCCC=O CC=CCCCCC CC=CCCCCN CC=CCCCCO CC=CCCCNC CCC:C:C:C:CO CCC:CCC=CO CCC:CCCCC CCC=CCC:CO CCC=CCCCC CCC=CCCCN CCC=CCCCO CCCC:CCCC CCCC=CCC=O CCCC=CCCC CCCC=CCCO CCCC=CCNC CCCCC:C:CO CCCCC:CC=O CCCCC:CCO CCCCC=CC=O CCCCC=CCN CCCCC=CCO CCCCCC:CO CCCCCC=CO CCCCCCC=O CCCCCCCC CCCCCCCN CCCCCCCO CCCCCCNC CNCC=CCCO CNCCCCCO NCC=CCCCC NCC=CCCCO NCCCC=CC=O NCCCCC=CO NCCCCCC=O NCCCCCCN O=CC:CCCCC O=CC=CCCCC O=CC=CCCCO O=CCC=CCCO O=CCCCCCO OC:C:C:C:C:C:C OC:C:C:C:CCO OC:CCC=CCO OC:CCCCCO OC=CCC:CCO OC=CCCCCC OC=CCCCCO OCC:CCCCC OCC=CCCCC OCCC=CCCC OCCCCCCO;22 2 8 6 2 3 15 4 5 6 4 2 6 2 5 18 3 8 3 1 6 4 2 2 6 2 3 7 2 1 1 1 4 4 5 20 3 8 4 1 1 1 6 4 2 2 6 2 2 6 1 10 2 2 1 1 3 1 3 10 3 2 1 4 5 20 4 10 4 2 1 1 1 1 3 1 1 1 4 2 2 6 2 2 6 2 2 2 6 1 1 1 7 1 2 1 2 12 2 4 2 2 1 1 4 5 2 3 1 5 7 17 5 11 6 2 2 1 1 2 1 1 2 1 2 1 1 2 1 2 6 2 2 6 2 2 2 6 4 2 2 2 2 11 2 1 1 1 3 1 1 1 8 2 3 2 1 1 1 2 1 10 2 2 3 12 3 2 2 1 7 4 2 2 3 6 13 6 10 6 4 2 2 2 1 2 1 2 1 1 1 2 1 3 1 2 6 2 2 2 6 4 2 2 2 2 12 2 2 6 4 2 1 10 2 2 2 1 1 1 4 1 3 1 1 8 3 2 2 1 1 2 1 1 1 3 1 1 2 2 3 7 2 3 4 2 1 2 2 11 3 1 1 2 8 3 4 1 1 1 8 4 1 3 3 6 7 2 9 8 2 2 1 2 1 2 2 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 2 $$$$ Quinidine NPC 12051113412D 25 28 0 0 0 0 999 V2000 4.5928 -5.3508 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3087 -5.7629 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0 6.0235 -5.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -4.5201 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3000 -4.1099 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5913 -4.5257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4626 -4.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7462 -4.5248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7496 -5.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4653 -5.7589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1777 -5.3494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1785 -4.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8934 -4.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8900 -3.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6031 -2.8610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3045 -3.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1698 -2.8677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4611 -3.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8854 -5.7575 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7315 -4.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3405 -4.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8751 -4.9315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5890 -4.7457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0967 -4.9797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8819 -6.5731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 20 1 1 0 0 0 5 6 1 0 0 0 0 20 21 2 0 0 0 0 6 1 1 0 0 0 0 1 22 1 6 0 0 0 5 23 1 6 0 0 0 23 24 1 0 0 0 0 2 24 1 6 0 0 0 2 1 1 0 0 0 0 19 25 1 1 0 0 0 2 3 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 7 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 2 0 0 0 0 17 18 1 0 0 0 0 18 7 2 0 0 0 0 3 4 1 0 0 0 0 11 19 1 0 0 0 0 19 1 1 0 0 0 0 4 5 1 0 0 0 0 M END > <Name> Quinidine > <MolecularFormula> C20H24N2O2 > <MolecularWeight> 324.42 > <ExactMass> 324.1838 > <HeavyAtoms> 24 > <Rings> 5 > <AromaticRings> 2 > <MolecularVolume> 303.26 > <RotatableBonds> 4 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 4 > <SLogP> 4.03 > <SMR> 96.52 > <TPSA> 45.59 > <Fsp3Carbons> 0.45 > <Sp3Carbons> 9 > <MolecularComplexity> 59 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;164;NumericalValues;IDsAndValuesString;C N O C:C C:N C=C CC CN CO C:C:C C:C:N C:CC C:CO C:N:C C=CC CCC CCN CCO CNC COC C:C:C:C C:C:C:N C:C:CC C:C:CO C:C:N:C C:CCC C:CCO C:COC C=CCC CCCC CCCN CCCO CCNC NCCO C:C:C:C:C C:C:C:C:N C:C:C:CC C:C:C:CO C:C:C:N:C C:C:CCC C:C:CCO C:C:COC C:C:N:C:C C:CCCC C:CCCN C=CCCC C=CCCN CC:C:C:N CCCCC CCCCN CCCCO CCCNC CCNCC CNCCO C:C:C:C:C:C C:C:C:C:C:N C:C:C:C:CC C:C:C:C:CO C:C:C:C:N:C C:C:C:CCC C:C:C:CCO C:C:C:COC C:C:C:N:C:C C:C:CCCC C:C:CCCN C:CCCCC C:CCCNC C:N:C:C:CC C=CCCCC C=CCCNC CC:C:C:CO CCC:C:C:N CCCCCC CCCCCN CCCCCO CCCCNC CCCNCC CCNCCO N:C:C:C:CO N:C:C:CCO C:C:C:C:C:C:C C:C:C:C:C:C:N C:C:C:C:C:CC C:C:C:C:C:CO C:C:C:C:C:N:C C:C:C:C:CCC C:C:C:C:CCO C:C:C:C:COC C:C:C:C:N:C:C C:C:C:CCCC C:C:C:CCCN C:C:C:N:C:C:C C:C:CCCCC C:C:CCCNC C:C:N:C:C:CC C:CCCCCC C:CCCNCC C:N:C:C:C:CO C:N:C:C:CCC C:N:C:C:CCO C=CCCCCC C=CCCCCN C=CCCNCC CC:C:C:COC CCC:C:C:CO CCCC:C:C:N CCCCCCC CCCCCCN CCCCCCO CCCCCNC CCCCNCC CCCNCCC CCCNCCO COC:C:C:C:N N:C:C:CCCN OC:C:C:CCO C:C:C:C:C:C:C:C C:C:C:C:C:C:C:N C:C:C:C:C:C:CC C:C:C:C:C:C:CO C:C:C:C:C:C:N:C C:C:C:C:C:CCC C:C:C:C:C:CCO C:C:C:C:C:COC C:C:C:C:C:N:C:C C:C:C:C:CCCC C:C:C:C:CCCN C:C:C:C:N:C:C:C C:C:C:CCCCC C:C:C:CCCNC C:C:C:N:C:C:CC C:C:CCCCCC C:C:CCCNCC C:C:N:C:C:C:CO C:C:N:C:C:CCC C:C:N:C:C:CCO C:CCCCCCC C:CCCNCCC C:N:C:C:C:COC C:N:C:C:CCCC C:N:C:C:CCCN C=CCCCCCC C=CCCCCCO C=CCCCCNC C=CCCNCCC C=CCCNCCO CC:C:C:C:C:CO CC:C:C:N:C:C:C CCC:C:C:COC CCCC:C:C:CO CCCCC:C:C:N CCCCCCCN CCCCCCNC CCCCCNCC CCCCNCCC CCCCNCCO CNCCC:C:C:N CNCCCCCN COC:C:C:CCO N:C:C:C:C:C:C:C N:C:C:C:C:C:CO NCCC:C:C:CO NCCCCCCO OC:C:C:C:C:C:C;20 2 2 9 2 1 9 3 3 10 3 2 2 1 1 10 4 2 3 1 11 4 3 2 3 2 2 2 2 10 5 1 8 1 12 4 2 3 4 3 3 2 2 2 2 2 1 2 8 6 1 10 5 2 7 4 2 3 2 2 2 3 3 3 3 2 4 2 2 2 1 2 5 3 2 8 7 2 2 2 6 3 2 3 4 2 2 3 2 2 2 1 3 6 2 4 4 2 2 2 1 2 3 1 1 2 3 2 3 10 5 3 3 2 2 1 4 3 1 1 3 2 2 3 4 2 2 1 2 4 2 6 6 2 2 2 6 6 2 2 2 1 1 4 1 1 1 1 1 1 2 2 4 6 7 2 4 3 1 1 1 1 2 1 $$$$ Boceprevir NPC 12051113412D 41 43 0 0 1 0 999 V2000 0.4688 -8.4518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1362 -7.9668 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8813 -7.1823 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0562 -7.1823 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1987 -7.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4687 -6.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2457 -6.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1832 -6.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6349 -6.8467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6974 -6.8467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8495 -8.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5651 -7.9707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2785 -8.3851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9941 -7.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7074 -8.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4230 -7.9784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7052 -9.2139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9963 -7.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2763 -9.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8473 -9.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9899 -9.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7710 -9.5776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2551 -10.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0363 -10.3588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4687 -9.2768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1832 -9.6893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2457 -9.6893 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9602 -9.2768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6747 -9.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3891 -9.2768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1036 -9.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8181 -9.2768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5161 -10.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6911 -10.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6747 -10.5143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1668 -10.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6582 -10.4038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9918 -10.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2457 -11.1182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5793 -11.1182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7195 -7.3835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 6 4 1 0 0 0 0 4 3 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 3 9 1 1 0 0 0 4 10 1 1 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 14 18 2 0 0 0 0 13 19 1 0 0 0 0 11 20 2 0 0 0 0 19 21 1 0 0 0 0 22 21 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 22 1 0 0 0 0 1 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 29 35 2 0 0 0 0 27 36 1 0 0 0 0 27 37 1 1 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 36 40 1 0 0 0 0 2 41 1 6 0 0 0 M END > <Name> Boceprevir > <MolecularFormula> C27H45N5O5 > <MolecularWeight> 519.68 > <ExactMass> 519.3421 > <HeavyAtoms> 37 > <Rings> 3 > <AromaticRings> 0 > <MolecularVolume> 524.33 > <RotatableBonds> 12 > <HydrogenBondDonors> 4 > <HydrogenBondAcceptors> 10 > <SLogP> 3.14 > <SMR> 141.55 > <TPSA> 150.70 > <Fsp3Carbons> 0.81 > <Sp3Carbons> 22 > <MolecularComplexity> 62 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;111;NumericalValues;IDsAndValuesString;C N O C=O CC CN CC=O CCC CCN CNC NC=O NCN CCC=O CCCC CCCN CCNC CNC=O CNCN NCC=O NCCN O=CC=O CCCC=O CCCCC CCCCN CCCNC CCNC=O CCNCC CCNCN CNCC=O CNCCN CNCNC NCCC=O NCCCN CCCCC=O CCCCCC CCCCNC CCCNC=O CCCNCC CCCNCN CCNCC=O CCNCCN CCNCNC CNCCC=O CNCCCN CNCCNC NCCCCC NCCNC=O NCCNCN NCNCC=O O=CCNC=O CCCCCC=O CCCCCCC CCCCCCN CCCCCNC CCCCNC=O CCCCNCC CCCNCC=O CCCNCCC CCCNCCN CCCNCNC CCNCCC=O CCNCCCN CCNCCNC CCNCNCC CNCCCCC CNCCCCN CNCCNC=O CNCCNCN CNCNCC=O CNCNCCN NCCCCC=O NCCCCCC NCCCCCN NCCCNC=O NCCNCC=O NCCNCCN O=CCCCCC O=CCCNC=O CCCCCCC=O CCCCCCCC CCCCCCNC CCCCCNC=O CCCCCNCC CCCCNCC=O CCCCNCCC CCCCNCCN CCCNCCC=O CCCNCCCN CCCNCCNC CCCNCNCC CCNCCCCC CCNCCCCN CCNCCNC=O CCNCCNCC CCNCCNCN CCNCNCC=O CCNCNCCN CNCCCCCC CNCCCCCN CNCCNCC=O CNCCNCCN CNCCNCNC NCCCCCC=O NCCCCCCC NCCCCCCN NCCCCCNC NCCCNCCN NCCNCCC=O O=CCCCCNC O=CNCCCCC O=CNCCCCN;27 5 5 5 24 10 5 30 13 6 5 1 4 22 12 16 5 2 4 2 1 7 20 15 14 10 6 5 4 6 1 1 1 7 10 22 9 12 3 3 7 5 1 1 4 15 2 1 1 3 7 4 4 12 9 24 3 6 8 3 1 1 9 6 8 1 3 2 1 1 1 4 1 1 2 1 1 1 3 2 6 8 22 7 27 14 1 1 10 9 3 1 5 4 3 3 3 1 2 3 2 2 1 3 1 2 1 1 2 2 1 $$$$ Amrubicin NPC 12051113412D 36 40 0 0 0 0 999 V2000 2.1187 -5.5360 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3057 -4.6871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7437 -4.1664 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9455 -4.3841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7381 -5.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3247 -5.7584 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5321 -1.7511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5333 -2.5748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8139 -2.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8157 -1.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1041 -1.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1048 -2.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3892 -2.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3918 -1.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3285 -1.7499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3268 -2.5748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0413 -2.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0406 -1.3352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7556 -1.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7592 -2.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4703 -2.9869 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1866 -2.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1873 -1.7506 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4715 -1.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7189 -1.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5277 -1.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8371 -2.2541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9184 -3.6772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9124 -3.4874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1235 -6.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7037 -6.1042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4313 -0.3419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0382 -0.5086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3920 -0.5086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3920 -3.8106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0186 -3.6089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17 20 2 0 0 0 0 8 9 1 0 0 0 0 19 18 2 0 0 0 0 18 15 1 0 0 0 0 19 20 1 0 0 0 0 9 12 2 0 0 0 0 2 3 1 0 0 0 0 11 10 2 0 0 0 0 10 7 1 0 0 0 0 11 12 1 0 0 0 0 3 4 1 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 4 5 1 0 0 0 0 23 25 1 1 0 0 0 5 6 1 0 0 0 0 25 26 1 0 0 0 0 23 27 1 6 0 0 0 11 14 1 0 0 0 0 21 28 1 1 0 0 0 12 13 1 0 0 0 0 13 16 1 0 0 0 0 6 30 1 6 0 0 0 15 14 1 0 0 0 0 1 31 1 6 0 0 0 1 2 1 0 0 0 0 25 32 2 0 0 0 0 7 8 2 0 0 0 0 18 33 1 0 0 0 0 15 16 2 0 0 0 0 14 34 2 0 0 0 0 1 6 1 0 0 0 0 13 35 2 0 0 0 0 16 17 1 0 0 0 0 17 36 1 0 0 0 0 21 29 1 6 0 0 0 3 29 1 1 0 0 0 M END > <Name> Amrubicin > <MolecularFormula> C25H25NO9 > <MolecularWeight> 483.47 > <ExactMass> 483.1529 > <HeavyAtoms> 35 > <Rings> 5 > <AromaticRings> 2 > <MolecularVolume> 423.81 > <RotatableBonds> 3 > <HydrogenBondDonors> 5 > <HydrogenBondAcceptors> 10 > <SLogP> 2.06 > <SMR> 121.73 > <TPSA> 178.68 > <Fsp3Carbons> 0.40 > <Sp3Carbons> 10 > <MolecularComplexity> 62 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;286;NumericalValues;IDsAndValuesString;C N O C:C C=O CC CN CO C:C:C C:CC C:CO CC=O CCC CCN CCO COC OCO C:C:C:C C:C:CC C:C:CO C:CC=O C:CCC C:CCO CC:CC CC:CO CCC=O CCCC CCCN CCCO CCOC COCO NCC=O OCCO C:C:C:C:C C:C:C:CC C:C:C:CO C:C:CC=O C:C:CCC C:C:CCO C:CCC:C C:CCCC C:CCCN C:CCOC CC:C:CC CC:C:CO CC:CC=O CC:CCC CC:CCO CCC:CO CCCC=O CCCCC CCCCN CCCCO CCCOC CCOCC CCOCO COCCO COCOC NCCCO O=CC:CO OC:CCO OCCCO C:C:C:C:C:C C:C:C:C:CC C:C:C:C:CO C:C:C:CC=O C:C:C:CCC C:C:C:CCO C:C:CCC:C C:C:CCCC C:C:CCCN C:C:CCOC C:CCC:CC C:CCC:CO C:CCCC=O C:CCCCC C:CCCCN C:CCOCC C:CCOCO CC:C:C:CC CC:C:CC=O CC:C:CCC CC:C:CCO CC:CCCC CC:CCCN CC:CCOC CCC:C:CO CCC:CC=O CCC:CCC CCC:CCO CCCC:CO CCCCC=O CCCCCC CCCCCO CCCCOC CCCOCC CCCOCO CCOCCO CCOCOC COCC:CO COCCCN COCCCO NCCC:CO O=CC:C:CO O=CC:CC=O O=CCCCO OC:C:C:CO OC:C:CCO OCCCCO OCCOCO C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:C:CO C:C:C:C:CC=O C:C:C:C:CCC C:C:C:C:CCO C:C:C:CCC:C C:C:C:CCCC C:C:C:CCCN C:C:C:CCOC C:C:CCC:C:C C:C:CCC:CC C:C:CCC:CO C:C:CCCC=O C:C:CCCCC C:C:CCCCN C:C:CCOCC C:C:CCOCO C:CCC:C:CC C:CCC:C:CO C:CCC:CC=O C:CCC:CCC C:CCCCC=O C:CCCCCC C:CCCCCO C:CCOCCC C:CCOCOC CC:C:C:C:CC CC:C:C:C:CO CC:C:C:CC=O CC:C:C:CCC CC:C:C:CCO CC:C:CCCC CC:C:CCCN CC:C:CCOC CC:CCC:CO CC:CCCC=O CC:CCCCC CC:CCOCC CC:CCOCO CCC:C:CC=O CCC:C:CCC CCC:C:CCO CCC:CCCC CCC:CCCN CCC:CCOC CCCC:C:CO CCCC:CCO CCCCC:CO CCCCCOC CCCCOCC CCCCOCO CCCOCCC CCCOCCO CCCOCOC CCOCC:CO CCOCCCN CCOCCCO CCOCOCC COCC:C:CO COCCCC=O COCCCCO COCOCCO NCCC:C:CO NCCC:CCO NCCCC:CO NCCCOCO O=CC:C:CCO O=CCCC:CO OC:CCOCO OCCCOCO C:C:C:C:C:CC=O C:C:C:C:C:CCC C:C:C:C:C:CCO C:C:C:C:CCC:C C:C:C:C:CCCC C:C:C:C:CCCN C:C:C:C:CCOC C:C:C:CCC:C:C C:C:C:CCC:CC C:C:C:CCC:CO C:C:C:CCCC=O C:C:C:CCCCC C:C:C:CCCCN C:C:C:CCOCC C:C:C:CCOCO C:C:CCC:C:CC C:C:CCC:C:CO C:C:CCC:CC=O C:C:CCC:CCC C:C:CCCCC=O C:C:CCCCCC C:C:CCCCCO C:C:CCOCCC C:C:CCOCOC C:CCC:C:C:CC C:CCC:C:CCC C:CCC:C:CCO C:CCC:CCC:C C:CCCCCC:C C:CCCCCOC C:CCOCCCC C:CCOCCCO C:CCOCOCC CC:C:C:C:C:C:C CC:C:C:C:C:CC CC:C:C:C:C:CO CC:C:C:C:CC=O CC:C:C:C:CCC CC:C:C:C:CCO CC:C:C:CCCC CC:C:C:CCCN CC:C:C:CCOC CC:C:CCC:CC CC:C:CCCC=O CC:C:CCCCC CC:C:CCCCN CC:C:CCOCC CC:C:CCOCO CC:CCC:C:CO CC:CCOCCC CC:CCOCOC CCC:C:C:C:CO CCC:C:C:CC=O CCC:C:C:CCC CCC:C:C:CCO CCC:C:CCCC CCC:C:CCCN CCC:C:CCOC CCC:CCCC=O CCC:CCCCC CCC:CCOCC CCC:CCOCO CCCC:C:CC=O CCCC:CCCC CCCC:CCOC CCCCC:C:CO CCCCC:CCO CCCCCC:CO CCCCCOCC CCCCCOCO CCCCOCCC CCCCOCOC CCCOCC:CO CCCOCCCN CCCOCCCO CCCOCOCC CCOCC:C:CO CCOCCCC=O CCOCCCCO CCOCOCCO COCC:C:CC=O COCC:CCCN COCOCC:CO COCOCCCN COCOCCCO NCCC:C:CC=O NCCC:CCCC NCCCC:C:CO O=CC:C:C:C:CO O=CC:C:C:CCO O=CC:CCC:CC O=CC:CCC:CO O=CCCC:C:CO O=CCCC:CCO O=CCCCC:CO O=CCCCOCO OC:C:C:C:C:C:C OC:C:C:C:CCO OC:C:CCOCO OC:CCCCCO OCC:CCCCC OCCCCCOC OCCCCOCC OCCCOCCC OCCCOCCO;25 1 9 12 3 15 1 8 12 12 4 6 12 3 9 2 1 12 12 4 8 12 2 3 4 2 9 3 7 5 2 1 2 12 12 4 8 12 2 8 6 2 2 2 4 4 6 1 4 2 6 1 6 4 3 3 1 1 1 2 1 3 2 12 4 8 12 2 16 6 2 2 4 4 2 7 2 2 2 4 2 4 1 1 1 1 4 4 1 1 3 1 1 3 3 4 2 1 3 1 1 3 1 2 2 1 2 1 2 1 2 6 2 8 12 2 16 6 2 2 8 6 4 2 8 2 2 2 4 4 6 3 2 3 2 2 2 2 4 4 8 2 3 1 1 2 1 1 1 1 2 2 1 1 1 1 3 1 4 4 4 3 1 1 2 1 1 3 2 1 1 1 1 1 1 1 1 1 1 1 1 4 6 1 16 6 2 2 16 6 4 2 8 2 2 2 4 4 8 6 2 4 2 2 2 8 4 2 2 1 2 2 2 2 6 3 4 2 4 1 6 2 2 2 1 4 1 1 1 2 1 1 4 4 4 2 3 1 1 1 1 1 1 3 1 1 2 1 3 4 2 3 3 1 1 1 3 1 1 2 2 1 1 1 1 1 1 1 1 2 2 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 $$$$ Clentiazem NPC 12051113412D 30 32 0 0 1 0 999 V2000 2.0818 3.9797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3832 3.2118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8688 2.5668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0531 2.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5387 2.0447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8401 1.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6559 1.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1702 1.7988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3257 0.6317 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4786 0.8153 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1236 0.3009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8381 0.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5526 0.3009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2670 0.7134 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5526 -0.5241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8381 -0.9366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1236 -0.5241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4786 -1.0385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6622 -1.8428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4505 -2.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6341 -2.8903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0294 -3.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4225 -3.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3257 -0.8549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8401 -1.4999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6837 -0.1116 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5087 -0.1116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9212 -0.8261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5087 -1.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7462 -0.8261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 9 6 1 1 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 11 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 18 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 9 26 1 0 0 0 0 26 27 1 1 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 M END > <Name> Clentiazem > <MolecularFormula> C22H25ClN2O4S > <MolecularWeight> 448.96 > <ExactMass> 448.1224 > <HeavyAtoms> 30 > <Rings> 3 > <AromaticRings> 2 > <MolecularVolume> 400.04 > <RotatableBonds> 7 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 6 > <SLogP> 4.88 > <SMR> 121.00 > <TPSA> 59.08 > <Fsp3Carbons> 0.36 > <Sp3Carbons> 8 > <MolecularComplexity> 73 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;281;NumericalValues;IDsAndValuesString;C Cl N O S C:C C=O CC CCl CN CO CS C:C:C C:CC C:CCl C:CN C:CO C:CS CC=O CCC CCN CCO CCS CNC COC CSC NC=O O=CO C:C:C:C C:C:CC C:C:CCl C:C:CN C:C:CO C:C:CS C:CCC C:CCS C:CNC C:COC C:CSC CCC=O CCCC CCCN CCCO CCCS CCNC CCOC CCSC CNC=O COC=O NC:CS NCCN NCCO O=CCO OCCS C:C:C:C:C C:C:C:CC C:C:C:CCl C:C:C:CN C:C:C:CO C:C:C:CS C:C:CCC C:C:CCS C:C:CNC C:C:COC C:C:CSC C:CCCC C:CCCO C:CCSC C:CNC=O C:CNCC C:CSCC CCCC=O CCCCN CCCNC CCCOC CCCSC CCNC=O CCNCC CCOC=O CCOCC CNC:CS CNCCN CNCCO COCC=O COCCN COCCS CSC:CN CSCCO ClC:C:CS NCCCS O=CCCS C:C:C:C:C:C C:C:C:C:CC C:C:C:C:CCl C:C:C:C:CN C:C:C:C:CO C:C:C:C:CS C:C:C:CCC C:C:C:CCS C:C:C:CNC C:C:C:COC C:C:C:CSC C:C:CCCC C:C:CCCO C:C:CCSC C:C:CNC=O C:C:CNCC C:C:CSCC C:CCCC=O C:CCCCN C:CCCOC C:CCSC:C C:CNCCC C:CNCCN C:CNCCO C:CSCCC C:CSCCO CC:C:C:CO CCCCNC CCCNCC CCCOC=O CCCOCC CCNC:CS CCNCCN CCNCCO CCOCC=O CCOCCN CCOCCS CCSC:CN CNC:CSC CNCCCS CNCCNC CNCCOC COCCSC CSC:C:CCl CSCCC=O CSCCCN ClC:C:C:CN NCCNC=O NCCOC=O O=CCOC=O O=CNC:CS O=COCCS C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:C:CCl C:C:C:C:C:CN C:C:C:C:C:CO C:C:C:C:C:CS C:C:C:C:CCC C:C:C:C:CCS C:C:C:C:CNC C:C:C:C:COC C:C:C:C:CSC C:C:C:CCCC C:C:C:CCCO C:C:C:CCSC C:C:C:CNC=O C:C:C:CNCC C:C:C:CSCC C:C:CCCC=O C:C:CCCCN C:C:CCCOC C:C:CCSC:C C:C:CNCCC C:C:CNCCN C:C:CNCCO C:C:CSCC:C C:C:CSCCC C:C:CSCCO C:CCCCNC C:CCCOC=O C:CCCOCC C:CCSC:CN C:CNCCCC C:CNCCCS C:CNCCNC C:CNCCOC C:CSCCC=O C:CSCCCN C:CSCCOC CC:C:C:COC CCC:C:C:CO CCCCNCC CCCNCCN CCNC:CSC CCNCCCS CCNCCNC CCNCCOC CCOCCNC CCOCCSC CCSC:C:CCl CCSC:CNC CNC:C:C:CCl CNCCCSC CNCCNC=O CNCCOC=O CSC:CNC=O CSCCOC=O ClC:C:C:C:CS NC:CSCCO NCCNC:CS NCCNCCO OC:C:C:CCS OCCNC:CS C:C:C:C:C:CCC C:C:C:C:C:CCS C:C:C:C:C:CNC C:C:C:C:C:COC C:C:C:C:C:CSC C:C:C:C:CCCC C:C:C:C:CCCO C:C:C:C:CCSC C:C:C:C:CNC=O C:C:C:C:CNCC C:C:C:C:CSCC C:C:C:CCCC=O C:C:C:CCCCN C:C:C:CCCOC C:C:C:CCSC:C C:C:C:CNCCC C:C:C:CNCCN C:C:C:CNCCO C:C:C:CSCC:C C:C:C:CSCCC C:C:C:CSCCO C:C:CCCCNC C:C:CCCOC=O C:C:CCCOCC C:C:CCSC:C:C C:C:CCSC:CN C:C:CNCCCC C:C:CNCCCS C:C:CNCCNC C:C:CNCCOC C:C:CSCCC=O C:C:CSCCCN C:C:CSCCOC C:CCCCNC:C C:CCCCNCC C:CCSC:C:CCl C:CCSC:CNC C:CNCCCSC C:CNCCOC=O C:CNCCOCC C:CSCCCNC C:CSCCOC=O C:CSCCOCC CC:C:C:C:C:C:C CCC:C:C:COC CCCC:C:C:CO CCCCNCCN CCCNCCNC CCCSC:C:CCl CCNC:C:C:CCl CCNC:CSCC CCNCCCSC CCNCCOC=O CCNCCOCC CCSC:CNC=O CNC:CSCCO CNCCNC:CS CNCCNCCO COC:C:C:CCS COCCNC:CS COCCNCCN COCCSC:CN CSC:C:C:C:CCl CSC:CNCCN CSC:CNCCO CSCC:C:C:CO ClC:C:C:C:C:C:C ClC:C:C:CNC=O ClC:C:CSCCO NC:C:C:C:C:C:C NC:C:C:C:C:CS NC:CSCCC=O NCCNCCCS OC:C:C:C:C:C:C OC:C:C:CCCO SC:C:C:C:C:C:C;22 1 2 4 1 12 2 5 1 6 4 2 12 2 2 2 2 2 2 2 3 3 2 6 2 1 1 1 12 2 2 2 2 2 2 2 4 2 2 1 1 1 1 1 6 3 2 2 1 1 1 1 1 1 12 2 2 2 2 2 2 2 4 2 2 2 2 2 2 4 4 1 1 2 1 1 1 1 2 2 2 4 2 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 2 2 2 2 2 2 4 4 2 2 2 4 2 2 2 2 2 2 2 1 1 1 2 1 1 1 1 1 2 2 2 4 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 2 4 2 2 2 2 2 2 4 4 2 2 2 4 2 2 2 4 2 2 4 2 2 2 2 1 4 2 2 1 2 2 2 1 1 2 1 2 1 2 1 2 3 4 1 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 2 2 2 2 4 4 2 2 2 4 2 2 2 4 2 2 4 2 2 4 2 2 2 4 2 2 1 2 4 2 2 4 2 2 2 2 2 2 1 2 2 1 2 1 4 3 1 1 1 1 1 2 2 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 $$$$ Quinidine NPC 12051113412D 24 27 0 0 1 0 999 V2000 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4956 2.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1209 3.4744 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7050 4.1551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5224 3.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7700 2.7981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8886 3.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2717 3.6952 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9542 4.4567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1360 4.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 1 0 0 0 13 11 1 6 0 0 0 13 14 1 0 0 0 0 15 14 1 1 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 13 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 15 20 1 0 0 0 0 20 21 1 6 0 0 0 21 22 2 0 0 0 0 10 23 1 0 0 0 0 6 23 1 0 0 0 0 23 24 2 0 0 0 0 3 24 1 0 0 0 0 M END > <Name> Quinidine > <MolecularFormula> C20H24N2O2 > <MolecularWeight> 324.42 > <ExactMass> 324.1838 > <HeavyAtoms> 24 > <Rings> 5 > <AromaticRings> 2 > <MolecularVolume> 303.26 > <RotatableBonds> 4 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 4 > <SLogP> 4.03 > <SMR> 96.52 > <TPSA> 45.59 > <Fsp3Carbons> 0.45 > <Sp3Carbons> 9 > <MolecularComplexity> 60 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;163;NumericalValues;IDsAndValuesString;C N O C:C C:N C=C CC CN CO C:C:C C:C:N C:CC C:CO C:N:C C=CC CCC CCN CCO CNC COC C:C:C:C C:C:C:N C:C:CC C:C:CO C:C:N:C C:CCC C:CCO C:COC C=CCC CCCC CCCN CCCO CCNC NCCO C:C:C:C:C C:C:C:C:N C:C:C:CC C:C:C:CO C:C:C:N:C C:C:CCC C:C:CCO C:C:COC C:C:N:C:C C:CCCC C:CCCN C=CCCC C=CCCN CC:C:C:N CCCCC CCCCN CCCCO CCCNC CCNCC CNCCO C:C:C:C:C:C C:C:C:C:C:N C:C:C:C:CC C:C:C:C:CO C:C:C:C:N:C C:C:C:CCC C:C:C:CCO C:C:C:COC C:C:C:N:C:C C:C:CCCC C:C:CCCN C:CCCCC C:CCCNC C:N:C:C:CC C=CCCCC C=CCCNC CC:C:C:CO CCC:C:C:N CCCCCC CCCCCN CCCCCO CCCCNC CCCNCC CCNCCO N:C:C:C:CO N:C:C:CCO C:C:C:C:C:C:C C:C:C:C:C:C:N C:C:C:C:C:CC C:C:C:C:C:CO C:C:C:C:C:N:C C:C:C:C:CCC C:C:C:C:CCO C:C:C:C:COC C:C:C:C:N:C:C C:C:C:CCCC C:C:C:CCCN C:C:C:N:C:C:C C:C:CCCCC C:C:CCCNC C:C:N:C:C:CC C:CCCCCC C:CCCNCC C:N:C:C:C:CO C:N:C:C:CCC C:N:C:C:CCO C=CCCCCC C=CCCCCN C=CCCNCC CC:C:C:COC CCC:C:C:CO CCCC:C:C:N CCCCCCC CCCCCCN CCCCCCO CCCCCNC CCCCNCC CCCNCCC CCCNCCO COC:C:C:C:N N:C:C:CCCN OC:C:C:CCO C:C:C:C:C:C:C:C C:C:C:C:C:C:C:N C:C:C:C:C:C:CC C:C:C:C:C:C:N:C C:C:C:C:C:CCC C:C:C:C:C:CCO C:C:C:C:C:COC C:C:C:C:C:N:C:C C:C:C:C:CCCC C:C:C:C:CCCN C:C:C:C:N:C:C:C C:C:C:CCCCC C:C:C:CCCNC C:C:C:N:C:C:CC C:C:CCCCCC C:C:CCCNCC C:C:N:C:C:C:CO C:C:N:C:C:CCC C:C:N:C:C:CCO C:CCCCCCC C:CCCNCCC C:N:C:C:C:COC C:N:C:C:CCCC C:N:C:C:CCCN C=CCCCCCC C=CCCCCCO C=CCCCCNC C=CCCNCCC C=CCCNCCO CC:C:C:C:C:CO CC:C:C:N:C:C:C CCC:C:C:COC CCCC:C:C:CO CCCCC:C:C:N CCCCCCCN CCCCCCNC CCCCCNCC CCCCNCCC CCCCNCCO CNCCC:C:C:N CNCCCCCN COC:C:C:CCO N:C:C:C:C:C:C:C N:C:C:C:C:C:CO NCCC:C:C:CO NCCCCCCO OC:C:C:C:C:C:C;20 2 2 9 2 1 9 3 3 10 3 2 2 1 1 10 4 2 3 1 11 4 3 2 3 2 2 2 2 10 5 1 8 1 12 4 2 3 4 3 3 2 2 2 2 2 1 2 8 6 1 10 5 2 7 4 2 3 2 2 2 3 3 3 3 2 4 2 2 2 1 2 5 4 2 6 8 2 2 2 6 3 2 3 4 2 2 3 2 2 2 1 3 6 2 4 4 2 2 2 1 2 3 1 1 2 3 2 3 8 5 5 3 2 2 1 4 3 1 2 2 2 3 4 2 2 2 2 4 1 6 6 2 2 2 6 6 2 2 2 1 1 2 3 1 1 2 1 1 2 2 4 6 7 2 4 3 1 1 1 1 2 2 $$$$ Trandolapril NPC 12051113412D 31 33 0 0 1 0 999 V2000 -4.2561 -1.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4460 -1.7596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9059 -1.1359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0957 -1.2918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8257 -2.0714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5556 -0.6682 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8257 0.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6358 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9059 1.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7160 1.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9860 1.9823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4460 2.6059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6358 2.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3658 1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7455 -0.8241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4755 -1.6036 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0156 -2.2273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3347 -1.7596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6047 -2.5391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8748 -1.1359 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0 0.6877 -0.3324 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0346 0.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0506 0.8911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6558 1.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3781 0.9187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3941 0.0938 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0177 -0.4463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6968 -1.2063 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1230 -1.9127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7243 -2.6350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9478 -1.8967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 6 15 1 6 0 0 0 15 16 1 0 0 0 0 16 17 1 6 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 21 20 1 1 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 21 26 1 0 0 0 0 26 27 1 6 0 0 0 27 28 1 0 0 0 0 20 28 1 0 0 0 0 28 29 1 1 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 M END > <Name> Trandolapril > <MolecularFormula> C24H34N2O5 > <MolecularWeight> 430.54 > <ExactMass> 430.2468 > <HeavyAtoms> 31 > <Rings> 3 > <AromaticRings> 1 > <MolecularVolume> 425.89 > <RotatableBonds> 10 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 7 > <SLogP> 4.20 > <SMR> 118.95 > <TPSA> 95.94 > <Fsp3Carbons> 0.62 > <Sp3Carbons> 15 > <MolecularComplexity> 60 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;140;NumericalValues;IDsAndValuesString;C N O C:C C=O CC CN CO C:C:C C:CC CC=O CCC CCN CCO CNC COC NC=O O=CO C:C:C:C C:C:CC C:CCC CCC=O CCCC CCCN CCCO CCNC CCOC CNC=O COC=O NCC=O NCCN NCCO C:C:C:C:C C:C:C:CC C:C:CCC C:CCCC CCCC=O CCCCC CCCCN CCCCO CCCNC CCCOC CCNC=O CCNCC CCOC=O CCOCC CNCC=O CNCCN CNCCO COCCN C:C:C:C:C:C C:C:C:C:CC C:C:C:CCC C:C:CCCC C:CCCCC C:CCCCN CCCCC=O CCCCCC CCCCCN CCCCCO CCCCNC CCCCOC CCCNC=O CCCNCC CCCOCC CCNCC=O CCNCCN CCNCCO CCOCCN CNCCNC CNCCOC O=CCNC=O O=CNCCO C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:CCC C:C:C:CCCC C:C:CCCCC C:C:CCCCN C:CCCCC=O C:CCCCCO C:CCCCNC CCCCCC=O CCCCCCC CCCCCCN CCCCCCO CCCCCNC CCCCCOC CCCCNC=O CCCCNCC CCCCOCC CCCNCC=O CCCNCCC CCCNCCN CCCNCCO CCNCCNC CCNCCOC CCOCCNC CNCCCCN NCCCCC=O NCCCCCO NCCNCC=O NCCNCCO O=CCNCC=O O=CCNCCO C:C:C:C:C:CCC C:C:C:C:CCCC C:C:C:CCCCC C:C:C:CCCCN C:C:CCCCC=O C:C:CCCCCO C:C:CCCCNC C:CCCCCOC C:CCCCNCC CC:C:C:C:C:C:C CCCCCCC=O CCCCCCCC CCCCCCCO CCCCCCNC CCCCCNC=O CCCCCNCC CCCCCOCC CCCCNCC=O CCCCNCCC CCCCNCCN CCCCNCCO CCCNCCNC CCNCCCCN CCNCCNCC CCNCCOCC CNCCCCC=O CNCCCCCO CNCCNCC=O CNCCNCCO COCCNCC=O COCCNCCN NCCCCCCC O=CCCCCNC O=CNCCCCN OCCCCCNC;24 2 5 6 3 16 5 3 6 2 3 14 9 3 4 1 1 2 6 2 2 3 13 6 2 14 2 2 1 3 1 2 6 2 2 2 2 13 5 2 9 1 4 11 1 1 4 3 3 1 1 2 2 2 2 2 3 7 5 3 9 1 4 13 1 7 6 5 1 2 1 1 1 1 1 2 2 2 2 2 2 2 2 6 3 2 10 1 4 11 1 4 4 5 3 8 2 1 1 1 1 2 2 1 1 1 2 2 2 2 2 2 2 4 1 2 4 2 6 5 10 1 3 5 5 2 6 1 8 2 1 1 3 3 1 1 4 1 1 1 $$$$ Chlorhexidine NPC 12051113412D 34 35 0 0 0 0 999 V2000 2.1434 -8.6625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -10.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -9.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -10.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -9.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -10.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -9.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -11.1375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -9.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -11.1375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -9.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 -11.5500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 26 32 1 0 0 0 0 5 33 1 0 0 0 0 33 34 2 0 0 0 0 2 34 1 0 0 0 0 M END > <Name> Chlorhexidine > <MolecularFormula> C22H30Cl2N10 > <MolecularWeight> 505.45 > <ExactMass> 504.2032 > <HeavyAtoms> 34 > <Rings> 2 > <AromaticRings> 2 > <MolecularVolume> 456.66 > <RotatableBonds> 17 > <HydrogenBondDonors> 10 > <HydrogenBondAcceptors> 10 > <SLogP> 4.74 > <SMR> 142.78 > <TPSA> 167.58 > <Fsp3Carbons> 0.27 > <Sp3Carbons> 6 > <MolecularComplexity> 46 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;93;NumericalValues;IDsAndValuesString;C Cl N C:C C=N CC CCl CN C:C:C C:CCl C:CN CCC CCN CNC N=CN NCN C:C:C:C C:C:CCl C:C:CN C:CNC CCCC CCCN CCNC CNC=N CNCN C:C:C:C:C C:C:C:CCl C:C:C:CN C:C:CNC C:CNC=N C:CNCN CCCCC CCCCN CCCNC CCNC=N CCNCN CNCNC N=CNC=N N=CNCN NCNCN C:C:C:C:C:C C:C:C:C:CCl C:C:C:C:CN C:C:C:CNC C:C:CNC=N C:C:CNCN C:CNCNC CCCCCC CCCCCN CCCCNC CCCNC=N CCCNCN CCNCNC CNCNC=N CNCNCN ClC:C:C:CN C:C:C:C:C:C:C C:C:C:C:C:CCl C:C:C:C:C:CN C:C:C:C:CNC C:C:C:CNC=N C:C:C:CNCN C:C:CNCNC C:CNCNC=N C:CNCNCN CCCCCCN CCCCCNC CCCCNC=N CCCCNCN CCCNCNC CCNCNC=N CCNCNCN CNC:C:C:CCl CNCNCNC C:C:C:C:C:CNC C:C:C:C:CNC=N C:C:C:C:CNCN C:C:C:CNCNC C:C:CNCNC=N C:C:CNCNCN C:CNCNCNC CCCCCCNC CCCCCNC=N CCCCCNCN CCCCNCNC CCCNCNC=N CCCNCNCN CCNCNCNC ClC:C:C:C:C:C:C ClC:C:C:CNC=N ClC:C:C:CNCN NC:C:C:C:C:C:C NCCCCCCN;22 2 10 12 4 5 2 12 12 4 4 4 2 6 8 4 12 4 4 4 3 2 2 8 8 12 4 4 4 4 4 2 2 2 2 2 4 2 4 2 2 4 4 4 4 4 4 1 2 2 2 2 2 4 4 4 2 2 2 4 4 4 4 4 4 2 2 2 2 2 2 2 4 2 2 4 4 4 4 4 4 2 2 2 2 2 2 2 2 4 4 2 1 $$$$ Trestolone acetate NPC 12051113412D 28 31 0 0 1 0 999 V2000 0.9639 -1.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2495 -1.4097 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4650 -1.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1795 -1.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8940 -1.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6084 -1.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3229 -1.8222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6084 -0.5847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8940 -0.1722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1795 -0.5847 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4650 -0.1722 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4650 0.6528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2495 1.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9639 0.6528 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9052 1.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7485 0.9077 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2335 0.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7485 -0.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9639 -0.1722 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2495 -0.5847 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0035 1.6923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4515 2.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6445 2.1339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7064 3.0900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0501 -0.9927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4650 -0.9972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2495 0.2403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1795 0.2403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 1 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 19 18 1 0 0 0 0 14 19 1 0 0 0 0 19 20 1 0 0 0 0 2 20 1 0 0 0 0 11 20 1 0 0 0 0 16 21 1 1 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 19 25 1 6 0 0 0 11 26 1 6 0 0 0 20 27 1 1 0 0 0 10 28 1 1 0 0 0 M END > <Name> Trestolone acetate > <MolecularFormula> C21H30O3 > <MolecularWeight> 330.46 > <ExactMass> 330.2195 > <HeavyAtoms> 24 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 340.87 > <RotatableBonds> 2 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 3 > <SLogP> 4.59 > <SMR> 92.71 > <TPSA> 43.37 > <Fsp3Carbons> 0.81 > <Sp3Carbons> 17 > <MolecularComplexity> 37 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;64;NumericalValues;IDsAndValuesString;C O C=C C=O CC CO C=CC CC=O CCC CCO COC O=CO C=CC=O C=CCC CC=CC CCC=O CCCC CCCO CCOC COC=O C=CCCC CC=CC=O CC=CCC CCCC=O CCCCC CCCCO CCCOC CCOC=O CCOCC C=CCCCC CC=CCCC CCC=CC=O CCC=CCC CCCCC=O CCCCCC CCCCCO CCCCOC CCCOC=O CCCOCC C=CCCCC=O C=CCCCCC CC=CCCCC CCC=CCCC CCCC=CC=O CCCCCC=O CCCCCCC CCCCCCO CCCCCOC CCCCOC=O CCCCOCC OCCCCCC C=CCCCCCC CC=CCCCCC CCC=CCCCC CCCC=CCCC CCCCC=CC=O CCCCCCC=O CCCCCCCC CCCCCCCO CCCCCCOC CCCCCOC=O CCCCCOCC COCCCCCC O=CC=CCCCC;21 3 1 2 22 2 3 3 31 3 1 1 1 4 2 1 44 4 3 1 6 2 5 1 57 4 4 2 2 5 5 3 2 2 67 5 4 4 4 1 10 5 5 4 3 80 10 5 4 4 1 16 10 6 2 5 4 94 12 10 5 5 1 1 $$$$ Tixocortol pivalate NPC 12051113412D 32 35 0 0 1 0 999 V2000 4.4898 1.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8156 2.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1414 2.6784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2910 2.8772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3402 1.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6864 0.7799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5185 1.6033 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0431 0.9291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2215 1.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8753 1.7525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7461 0.3294 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7578 1.1544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2310 -0.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7461 -1.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0385 -0.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7530 -1.1630 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7530 -1.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4675 -2.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1820 -1.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8964 -2.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6109 -1.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3254 -2.4005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6109 -1.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8964 -0.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1820 -1.1630 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1820 -0.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4675 -0.7505 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4675 0.0745 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1820 0.4870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7530 0.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0385 0.0745 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0973 0.8974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 9 1 0 0 0 0 11 12 1 6 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 15 1 0 0 0 0 16 17 1 6 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 25 24 1 0 0 0 0 25 19 1 0 0 0 0 25 26 1 0 0 0 0 27 25 1 1 0 0 0 27 16 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 1 0 0 0 28 30 1 0 0 0 0 31 30 1 0 0 0 0 11 31 1 0 0 0 0 31 15 1 0 0 0 0 31 32 1 6 0 0 0 M END > <Name> Tixocortol pivalate > <MolecularFormula> C26H38O5S > <MolecularWeight> 462.64 > <ExactMass> 462.2440 > <HeavyAtoms> 32 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 460.82 > <RotatableBonds> 5 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 5 > <SLogP> 4.95 > <SMR> 126.49 > <TPSA> 91.67 > <Fsp3Carbons> 0.81 > <Sp3Carbons> 21 > <MolecularComplexity> 47 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;96;NumericalValues;IDsAndValuesString;C O S C=C C=O CC CO CS C=CC CC=O CCC CCO CCS CSC O=CS C=CC=O C=CCC CC=CC CCC=O CCCC CCCO CCCS CCSC CSC=O O=CCO O=CCS C=CCCC CC=CC=O CC=CCC CCCC=O CCCCC CCCCO CCCCS CCCSC CCSC=O CCSCC CSCC=O OCCCS C=CCCCC C=CCCCO CC=CCCC CCC=CC=O CCC=CCC CCCCC=O CCCCCC CCCCCO CCCCCS CCCCSC CCCSC=O CCCSCC CCSCC=O CSCCCO O=CCSC=O OCCCCO C=CCCCC=O C=CCCCCC CC=CCCCC CC=CCCCO CCC=CCCC CCCC=CC=O CCCCCC=O CCCCCCC CCCCCCO CCCCCCS CCCCCSC CCCCSC=O CCCCSCC CCCSCC=O CCCSCCC CCSCCCO O=CCCCCO O=CSCCCO OCCCCCC C=CCCCCCC C=CCCCCCO CC=CCCCCC CCC=CCCCC CCC=CCCCO CCCC=CCCC CCCCC=CC=O CCCCCCC=O CCCCCCCC CCCCCCCO CCCCCCCS CCCCCCSC CCCCCSC=O CCCCCSCC CCCCSCCC CCCSCCCO O=CC=CCCCC O=CC=CCCCO O=CCCCCCC O=CCCCCCO OCCCCCCC OCCCCCCO OCCCCCCS;26 5 1 1 3 27 2 2 3 5 41 5 2 1 1 1 5 2 6 51 8 4 2 1 1 1 5 2 6 5 65 12 2 4 1 1 1 1 6 1 4 4 3 7 72 14 4 2 1 4 1 1 1 1 1 10 6 1 4 3 8 95 15 4 4 2 2 3 3 1 1 1 6 17 1 10 8 1 1 5 8 116 21 5 4 4 4 6 3 1 1 6 1 1 1 1 $$$$ Vidarabine NPC 12051113412D 23 25 0 0 0 0 999 V2000 1.4943 0.9918 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0 0.7288 1.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4943 -0.7325 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7288 2.1064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0200 0.8690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3611 -0.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0740 -1.5774 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0200 2.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6247 1.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7642 -0.7325 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3276 -1.5774 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5225 -2.0140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6247 2.1064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0321 3.2397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3088 -0.2439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8002 -2.2021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2498 -0.6764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0827 -0.2760 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.0827 -1.1010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8477 -0.6764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0827 0.4849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4943 2.3552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9674 1.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 1 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 1 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 10 15 1 1 0 0 0 11 16 1 6 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 22 4 1 0 0 0 0 2 4 2 0 0 0 0 2 1 1 0 0 0 0 1 23 1 0 0 0 0 22 23 2 0 0 0 0 M END > <Name> Vidarabine > <MolecularFormula> C10H14N5O7P > <MolecularWeight> 347.22 > <ExactMass> 347.0631 > <HeavyAtoms> 23 > <Rings> 3 > <AromaticRings> 2 > <MolecularVolume> 248.48 > <RotatableBonds> 4 > <HydrogenBondDonors> 5 > <HydrogenBondAcceptors> 12 > <SLogP> -0.38 > <SMR> 75.41 > <TPSA> 188.14 > <Fsp3Carbons> 0.50 > <Sp3Carbons> 5 > <MolecularComplexity> 75 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;252;NumericalValues;IDsAndValuesString;C N O P C:C C:N CC CN CO O=P OP C:C:C C:C:N C:CN C:N:C C:NC CCC CCN CCO COC COP N:C:N N:CN NCO O=PO OPO C:C:C:N C:C:CN C:C:N:C C:C:NC C:N:C:N C:N:CN C:NCC C:NCO CCCC CCCN CCCO CCOC CCOP CN:C:N COCN COP=O COPO N:C:C:N N:C:CN NCCO OCCO C:C:C:N:C C:C:C:NC C:C:N:C:N C:C:NCC C:C:NCO C:N:C:C:N C:N:C:CN C:N:C:N:C C:N:C:NC C:NCCC C:NCCO C:NCOC CCCCC CCCCN CCCCO CCCOC CCCOP CCN:C:N CCOCC CCOCN CCOP=O CCOPO CN:C:C:N COCCO N:C:C:C:N N:C:C:CN N:C:N:C:N N:C:N:CN N:C:NCO NCCCO OCCCO OCCOP C:C:C:N:C:N C:C:C:NCC C:C:C:NCO C:C:N:C:N:C C:C:N:C:NC C:C:NCCC C:C:NCCO C:C:NCOC C:N:C:C:C:N C:N:C:C:CN C:N:C:C:N:C C:N:C:N:C:N C:N:C:N:CN C:N:C:NCC C:N:C:NCO C:NCCCC C:NCCCO C:NCOCC CCCCCN CCCCCO CCCCOC CCCCOP CCCN:C:N CCCOCN CCCOP=O CCCOPO CCN:C:C:N CCOCCO CN:C:C:C:N CN:C:C:CN CN:C:N:C:N COCCCO COCCOP COCN:C:N N:C:C:N:C:N N:C:C:NCO N:C:N:C:CN N:C:NCCO NCOCCO O=POCCO OCCCCO OCCCOP OCCOPO C:C:C:N:C:N:C C:C:C:NCCC C:C:C:NCCO C:C:C:NCOC C:C:N:C:N:C:N C:C:N:C:N:CN C:C:N:C:NCC C:C:N:C:NCO C:C:NCCCC C:C:NCCCO C:C:NCOCC C:N:C:C:C:N:C C:N:C:C:C:NC C:N:C:C:N:C:N C:N:C:N:C:C:N C:N:C:N:C:CN C:N:C:N:C:N:C C:N:C:N:C:NC C:N:C:NCCC C:N:C:NCCO C:N:C:NCOC C:NCCCCC C:NCCCCO C:NCOCCC C:NCOCCO CCCCCOC CCCCCOP CCCCN:C:N CCCCOP=O CCCCOPO CCCN:C:C:N CCN:C:C:C:N CCN:C:C:CN CCN:C:N:C:N CCOCCOP CCOCN:C:N CN:C:C:N:C:N CN:C:N:C:C:N CN:C:N:C:CN COCCOP=O COCCOPO COCN:C:C:N N:C:C:C:N:C:N N:C:C:C:NCO N:C:C:N:C:N:C N:C:C:NCCO N:C:N:C:N:C:N N:C:N:C:N:CN N:C:N:C:NCO N:C:NCCCO NC:C:C:NCO NCCCCCO NCCCCOC NCOCCCO NCOCCOP O=POCCCO OCCCCCO OCCCCOP OCCCOCC OCCCOPO OCCOCCO C:C:C:NCCCC C:C:C:NCCCO C:C:C:NCOCC C:C:N:C:N:C:N:C C:C:N:C:NCCC C:C:N:C:NCCO C:C:N:C:NCOC C:C:NCCCCC C:C:NCOCCC C:C:NCOCCO C:N:C:C:C:NCC C:N:C:C:C:NCO C:N:C:C:N:C:N:C C:N:C:C:N:C:NC C:N:C:N:C:N:C:N C:N:C:N:C:N:CN C:N:C:N:C:NCC C:N:C:N:C:NCO C:N:C:NCCCC C:N:C:NCCCO C:N:C:NCOCC C:NCCCCCO C:NCCCCOC C:NCOCCCO C:NCOCCOP CCCCCN:C:N CCCCCOP=O CCCCCOPO CCCCN:C:C:N CCCN:C:C:C:N CCCN:C:C:CN CCCN:C:N:C:N CCCOCN:C:N CCN:C:C:N:C:N CCN:C:N:C:C:N CCN:C:N:C:CN CCOCCOP=O CCOCCOPO CCOCN:C:C:N CN:C:C:C:N:C:N CN:C:N:C:N:CN COCN:C:C:C:N COCN:C:C:CN COCN:C:N:C:N N:C:C:C:N:C:N:C N:C:C:C:NCCO N:C:C:N:C:N:C:C N:C:C:N:C:N:C:N N:C:C:N:C:N:CN N:C:C:N:C:NCO N:C:C:NCCCO N:C:N:C:C:N:C:N N:C:N:C:N:C:CN N:C:N:C:NCCO N:C:NCCCCO N:C:NCOCCO NC:C:C:N:C:N:C NC:C:C:NCCO NC:C:N:C:NCO NCCCCCOP NCOCCOP=O NCOCCOPO O=POCCCCO OCCCCCOC OCCCCCOP OCCCCOPO OCCCOCCO OCCOCCOP OCN:C:C:N:C:N;10 5 7 1 2 8 4 2 5 1 3 1 5 1 4 2 3 1 8 1 1 3 1 1 3 3 3 1 5 1 6 1 2 2 2 1 6 3 1 2 1 1 2 3 1 1 4 3 1 4 1 1 4 1 2 2 2 2 2 1 1 2 1 1 2 1 2 1 2 1 3 2 2 2 1 2 1 3 1 1 1 1 2 2 1 1 1 2 2 2 3 1 2 2 2 2 4 1 2 1 1 2 1 1 2 1 3 1 1 1 1 1 2 4 1 1 2 2 1 1 1 2 2 1 1 1 1 1 2 2 1 1 2 1 1 4 2 1 1 1 2 2 2 2 1 1 4 1 1 2 1 2 1 1 1 1 1 4 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 3 2 2 1 1 2 2 2 2 2 1 1 2 1 1 3 2 1 1 1 1 2 2 4 2 2 2 2 2 1 2 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 2 1 1 2 1 2 1 2 1 1 1 4 2 1 1 1 1 2 1 1 1 2 1 1 1 $$$$ Testosterone NPC 12051113412D 33 37 0 0 0 0 999 V2000 -0.7916 -1.1904 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5122 -0.7774 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0883 -0.7774 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7916 -2.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2354 -1.1904 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5122 0.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0883 0.0484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6948 -1.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5122 -2.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2354 -2.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9388 -0.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2354 -0.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7916 0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6948 0.3018 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0057 0.8628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1790 -0.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9388 -2.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6593 -1.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9454 1.0793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6593 -2.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7570 1.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3712 -2.4291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0162 2.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3067 0.6436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 2.2127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0784 2.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3774 1.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8758 3.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1747 1.7684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4340 2.5516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7916 -0.3655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5122 -1.6024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0153 -1.6346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 1 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 1 0 0 0 8 16 1 0 0 0 0 10 17 2 0 0 0 0 11 18 1 0 0 0 0 14 19 1 1 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 2 0 0 0 0 7 13 1 0 0 0 0 9 10 1 0 0 0 0 14 16 1 0 0 0 0 18 20 1 0 0 0 0 29 30 1 0 0 0 0 1 31 1 1 0 0 0 2 32 1 6 0 0 0 3 33 1 6 0 0 0 M END > <Name> Testosterone > <MolecularFormula> C27H34O3 > <MolecularWeight> 406.56 > <ExactMass> 406.2508 > <HeavyAtoms> 30 > <Rings> 5 > <AromaticRings> 1 > <MolecularVolume> 413.49 > <RotatableBonds> 4 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 3 > <SLogP> 5.96 > <SMR> 117.25 > <TPSA> 43.37 > <Fsp3Carbons> 0.63 > <Sp3Carbons> 17 > <MolecularComplexity> 38 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;97;NumericalValues;IDsAndValuesString;C O C:C C=C C=O CC CO C:C:C C:CC C=CC CC=O CCC CCO COC O=CO C:C:C:C C:C:CC C:CCC C=CC=O C=CCC CC=CC CCC=O CCCC CCCO CCOC COC=O C:C:C:C:C C:C:C:CC C:C:CCC C:CCC=O C:CCCO C=CCCC CC=CC=O CC=CCC CCCC=O CCCCC CCCCO CCCOC CCOC=O CCOCC C:C:C:C:C:C C:C:C:C:CC C:C:C:CCC C:C:CCC=O C:C:CCCO C:CCCOC C=CCCCC CC=CCCC CCC=CC=O CCC=CCC CCCCC=O CCCCCC CCCCCO CCCCOC CCCOC=O CCCOCC C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:CCC C:C:C:CCC=O C:C:C:CCCO C:C:CCCOC C:CCCOCC C=CCCCC=O C=CCCCCC CC=CCCCC CCC=CCCC CCCC=CC=O CCCCCC=O CCCCCCC CCCCCCO CCCCCOC CCCCOC=O CCCCOCC CCCOCCC OCCCCCC C:C:C:C:C:CCC C:C:C:C:CCC=O C:C:C:C:CCCO C:C:C:CCCOC C:C:CCCOCC C:CCCOCCC C=CCCCCCC CC:C:C:C:C:C:C CC=CCCCCC CCC=CCCCC CCCC=CCCC CCCCC=CC=O CCCCCCC=O CCCCCCCC CCCCCCCO CCCCCCOC CCCCCOC=O CCCCCOCC CCCCOCCC COCCCCCC O=CC=CCCCC;27 3 6 1 2 23 2 6 2 3 3 33 3 1 1 6 2 2 1 5 2 2 45 5 3 1 6 2 2 2 2 5 2 6 1 57 4 5 2 2 1 2 2 2 2 2 6 4 4 3 3 63 5 4 4 6 1 1 2 2 2 2 4 1 10 6 4 3 3 80 9 5 4 4 4 1 1 2 2 2 4 8 17 1 10 7 1 5 4 94 13 9 5 5 4 1 1 $$$$ Quingestanol acetate NPC 12051113412D 34 38 0 0 0 0 999 V2000 6.1321 -1.3668 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3353 -1.6014 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6094 -2.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1158 -0.3492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9706 -1.0133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3353 -2.4306 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6153 -1.2131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2082 -0.7871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1321 -2.6853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7646 -0.6047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6153 -2.8431 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9034 -1.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9034 -2.4306 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6153 -3.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2046 -2.7454 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9034 -4.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1995 -3.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4796 -2.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4796 -4.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7597 -2.8431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7597 -3.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0518 -4.0889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3238 -3.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4286 -4.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2348 -2.8431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9787 -3.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5702 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1622 -2.0088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6089 -2.0088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8953 -3.3968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3274 -3.2551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1094 0.4496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7980 0.8547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4144 0.8435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 8 1 1 0 0 0 3 9 1 0 0 0 0 5 10 3 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 6 9 1 0 0 0 0 12 13 1 0 0 0 0 16 17 2 0 0 0 0 20 21 1 0 0 0 0 26 27 1 0 0 0 0 15 28 1 1 0 0 0 1 2 1 0 0 0 0 11 29 1 1 0 0 0 1 3 1 0 0 0 0 13 30 1 6 0 0 0 1 4 1 1 0 0 0 6 31 1 6 0 0 0 1 5 1 6 0 0 0 4 32 1 0 0 0 0 2 6 1 0 0 0 0 32 33 2 0 0 0 0 2 7 1 0 0 0 0 32 34 1 0 0 0 0 M END > <Name> Quingestanol acetate > <MolecularFormula> C27H36O3 > <MolecularWeight> 408.57 > <ExactMass> 408.2664 > <HeavyAtoms> 30 > <Rings> 5 > <AromaticRings> 0 > <MolecularVolume> 427.03 > <RotatableBonds> 4 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 3 > <SLogP> 6.52 > <SMR> 118.25 > <TPSA> 35.53 > <Fsp3Carbons> 0.74 > <Sp3Carbons> 20 > <MolecularComplexity> 38 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;110;NumericalValues;IDsAndValuesString;C O C#C C=C C=O CC CO C#CC C=CC C=CO CC=O CCC CCO COC O=CO C#CCC C#CCO C=CC=C C=CCC C=COC CC=CC CC=CO CCCC CCCO CCOC COC=O C#CCCC C#CCOC C=CC=CC C=CC=CO C=CCCC C=COCC CC=CCC CC=COC CCC=CO CCCCC CCCCO CCCOC CCOC=O CCOCC C#CCCCC C#CCOC=O C#CCOCC C=CC=CCC C=CC=COC C=CCCCC C=COCCC CC=CC=CC CC=CC=CO CC=CCCC CC=COCC CCC=CCC CCC=COC CCCC=CO CCCCCC CCCCCO CCCCOC CCCOC=O CCCOCC C#CCCCCC C=CC=CCCC C=CC=COCC C=CCCCCC C=CCCCCO C=COCCCC CC=CC=CCC CC=CC=COC CC=CCCCC CC=COCCC CCC=CC=CO CCC=CCCC CCC=COCC CCCC=COC CCCCC=CO CCCCCCC CCCCCCO CCCCCOC CCCCOC=O CCCCOCC CCCOCCC OCCCCCC C#CCCCCCC C=CC=CCCCC C=CC=COCCC C=CCCCCCC C=CCCCCCO C=CCCCCOC C=COCCCCC CC=CC=CCCC CC=CC=COCC CC=CCCCCC CC=CCCCCO CC=COCCCC CCC=CC=CCC CCC=CC=COC CCC=CCCCC CCC=COCCC CCCC=CC=CO CCCC=CCCC CCCC=COCC CCCCC=COC CCCCCC=CO CCCCCCCC CCCCCCCO CCCCCCOC CCCCCOC=O CCCCCOCC CCCCOCCC COCCCCCC OC=CCCCCC;27 3 1 2 1 26 4 1 5 1 1 34 7 2 1 2 1 1 5 1 3 1 47 7 7 1 4 1 2 1 8 2 6 1 1 51 7 7 3 5 4 1 1 2 1 9 2 1 1 7 2 2 1 2 54 8 7 4 8 5 3 2 15 1 2 2 1 11 2 1 5 2 2 2 64 6 8 4 8 2 8 10 6 2 18 1 1 1 3 2 18 1 2 1 1 7 2 2 6 4 2 3 69 13 12 5 10 4 2 1 $$$$ Triamcinolone acetonide phosphate NPC 12051113412D 37 41 0 0 0 0 999 V2000 2.4128 -3.0823 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6282 -3.3719 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8977 -3.7497 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0444 -2.4744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4060 -2.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6282 -4.1622 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9360 -2.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6282 -2.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6034 -3.5438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5789 -2.7610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6699 -1.7383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0714 -1.6504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9360 -4.5843 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2065 -3.3719 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1676 -2.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7281 -2.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6650 -0.9955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2065 -4.1622 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9360 -5.4117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4081 -2.8316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5263 -4.5843 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2031 -4.9152 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2065 -5.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5263 -5.4117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2557 -4.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5263 -3.9156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2557 -5.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9650 -4.5843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9650 -5.4117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5187 -5.7460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6214 -4.9692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9326 -3.7737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6580 -0.2449 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.4047 -0.2449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6540 0.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9073 -0.2409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4128 -4.4171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 1 0 0 0 2 7 1 0 0 0 0 2 8 1 1 0 0 0 3 9 1 6 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 2 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 1 0 0 0 18 21 1 0 0 0 0 18 22 1 6 0 0 0 19 23 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 1 0 0 0 24 27 2 0 0 0 0 25 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 9 10 1 0 0 0 0 14 18 1 0 0 0 0 23 24 1 0 0 0 0 28 29 1 0 0 0 0 6 31 1 6 0 0 0 13 32 1 1 0 0 0 17 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 1 4 1 6 0 0 0 33 36 1 0 0 0 0 6 37 1 0 0 0 0 2 6 1 0 0 0 0 1 2 1 0 0 0 0 37 3 1 0 0 0 0 1 3 1 0 0 0 0 M END > <Name> Triamcinolone acetonide phosphate > <MolecularFormula> C24H32FO9P > <MolecularWeight> 514.48 > <ExactMass> 514.1768 > <HeavyAtoms> 35 > <Rings> 5 > <AromaticRings> 0 > <MolecularVolume> 456.41 > <RotatableBonds> 4 > <HydrogenBondDonors> 3 > <HydrogenBondAcceptors> 9 > <SLogP> 4.59 > <SMR> 122.28 > <TPSA> 143.73 > <Fsp3Carbons> 0.75 > <Sp3Carbons> 18 > <MolecularComplexity> 65 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;167;NumericalValues;IDsAndValuesString;C F O P C=C C=O CC CF CO O=P OP C=CC CC=O CCC CCF CCO COC COP O=PO OCO OPO C=CC=O C=CCC CC=CC CCC=O CCCC CCCF CCCO CCOC CCOP COCO COP=O COPO FCCO O=CCO OCCO C=CCC=C C=CCCC C=CCCF CC=CC=O CC=CCC CCCC=O CCCCC CCCCF CCCCO CCCOC CCCOP CCOCC CCOCO CCOP=O CCOPO COCC=O COCOC O=CCCO O=CCOP OCCCO C=CCC=CC C=CCCCC C=CCCCO CC=CCCC CC=CCCF CCC=CC=O CCC=CCC CCCCC=O CCCCCC CCCCCF CCCCCO CCCCOC CCCCOP CCCOCC CCCOCO CCCOP=O CCCOPO CCOCC=O CCOCCO CCOCOC COCCC=O COCCCO O=CCOCO O=CCOP=O O=CCOPO OCCCCO OCCCOP C=CCC=CC=O C=CCC=CCC C=CCCCCC C=CCCCCF CC=CCC=CC CC=CCCCC CC=CCCCO CCC=CCCC CCC=CCCF CCCC=CC=O CCCCCC=O CCCCCCC CCCCCCF CCCCCCO CCCCCOC CCCCCOP CCCCOCC CCCCOCO CCCCOP=O CCCCOPO CCCOCOC CCOCCC=O CCOCCCO CCOCCOC CCOCOCC COCCCCO COCCCOP COCOCC=O FCCC=CC=O FCCCCCO O=CCCCCO O=POCCCO OCCCCCC OCCCCCO OCCCCOP OCCCOCO OCCCOPO C=CCC=CCCC C=CCC=CCCF C=CCCCCCC C=CCCCCCO CC=CCC=CCC CC=CCCCCC CC=CCCCCF CCC=CCC=CC CCC=CCCCC CCC=CCCCO CCCCC=CC=O CCCCCCC=O CCCCCCCC CCCCCCCF CCCCCCCO CCCCCCOC CCCCCCOP CCCCCOCC CCCCCOCO CCCCCOP=O CCCCCOPO CCCCOCOC CCCOCOCC CCOCCCCO CCOCCCOP CCOCOCC=O COCCCCCC COCCCCCF COCCCCCO COCCCCOP COCCCOP=O COCCCOPO COCOCCCO FCCCCCC=O FCCCCCCC FCCCCCCO O=CC=CCC=CC O=CC=CCCCO O=CCCCCCC O=CCCCCCO O=CCCOCOC O=POCCCCO OCCCCCCC OCCCCCCO OCCCCOCO OCCCCOPO OCOCCCOP;24 1 9 1 2 2 24 1 6 1 3 5 4 34 3 12 2 1 3 1 3 2 9 3 2 46 6 12 9 1 2 1 2 1 2 1 2 6 2 3 10 4 58 5 20 8 1 10 3 1 2 1 1 1 1 1 2 9 2 6 2 7 5 4 63 9 24 10 2 16 5 1 2 2 2 4 1 1 1 1 2 2 1 1 4 12 1 1 9 2 5 2 6 5 84 8 12 12 4 20 5 2 4 8 2 2 2 2 2 1 1 2 3 1 1 21 2 1 1 2 3 1 24 1 3 12 1 3 8 2 9 2 99 7 37 3 4 24 8 4 8 8 4 4 2 1 16 3 1 1 1 2 1 2 5 4 1 2 8 1 1 1 1 4 1 2 1 $$$$ Stirofos NPC 12051113412D 19 19 0 0 0 0 999 V2000 2.5168 0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3471 0.4127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1022 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1185 1.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7483 -0.2954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7675 1.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2854 -0.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5021 -1.0134 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2846 1.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5756 -0.3017 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.3605 1.8340 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8818 0.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8490 1.8568 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3930 -0.3021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5694 -1.1291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5783 0.5316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0523 0.4896 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.8135 0.4077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2776 -1.5415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 9 12 1 0 0 0 0 M END > <Name> Stirofos > <MolecularFormula> C10H9Cl4O4P > <MolecularWeight> 365.96 > <ExactMass> 363.8993 > <HeavyAtoms> 19 > <Rings> 1 > <AromaticRings> 1 > <MolecularVolume> 263.57 > <RotatableBonds> 5 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 4 > <SLogP> 5.60 > <SMR> 78.01 > <TPSA> 44.76 > <Fsp3Carbons> 0.20 > <Sp3Carbons> 2 > <MolecularComplexity> 37 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;107;NumericalValues;IDsAndValuesString;C Cl O P C:C C=C CC CCl CO O=P OP C:C:C C:CC C:CCl C=CC C=CCl C=CO CCO COP O=PO OPO C:C:C:C C:C:CC C:C:CCl C:CC=C C:CCO C=COP CC:CCl CC=CCl CCOP COP=O COPO ClC:CCl ClC=CO C:C:C:C:C C:C:C:CC C:C:C:CCl C:C:CC=C C:C:CCO C:CC=CCl C:CCOP C=CC:CCl C=COP=O C=COPO CC:C:CCl CCOP=O CCOPO COPOC ClC:C:CCl ClC:CCO ClC=COP C:C:C:C:C:C C:C:C:C:CC C:C:C:C:CCl C:C:C:CC=C C:C:C:CCO C:C:CC=CCl C:C:CCOP C:CCOP=O C:CCOPO C=CC:C:CCl C=COPOC CC:C:C:CCl CCOPOC ClC:C:C:CCl ClC:C:CCO ClC:CC=CCl ClC:CCOP ClC=COP=O ClC=COPO C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:C:CCl C:C:C:C:CC=C C:C:C:C:CCO C:C:C:CC=CCl C:C:C:CCOP C:C:CCOP=O C:C:CCOPO C:CCOPOC C=CC:C:C:CCl CC:C:C:C:CCl COPOC=CCl ClC:C:C:C:CCl ClC:C:C:CCO ClC:C:CC=CCl ClC:C:CCOP ClC:CCOP=O ClC:CCOPO C:C:C:C:C:CC=C C:C:C:C:C:CCO C:C:C:C:CC=CCl C:C:C:C:CCOP C:C:C:CCOP=O C:C:C:CCOPO C:C:CCOPOC C=CC:C:C:C:CCl CC:C:C:C:C:C:C CC:C:C:C:C:CCl COPOCC:CCl ClC:C:C:C:C:C:C ClC:C:C:C:C:CCl ClC:C:C:C:CCO ClC:C:C:CC=CCl ClC:C:C:CCOP ClC:C:CCOP=O ClC:C:CCOPO;10 4 4 1 6 1 1 4 3 1 3 6 2 6 1 1 1 1 3 3 3 6 2 6 2 2 1 1 1 1 3 6 1 1 6 2 6 2 2 2 2 1 1 2 1 1 2 3 1 1 1 1 2 6 2 2 2 2 2 4 1 2 2 2 2 1 1 1 1 2 1 1 3 2 2 2 2 2 4 4 2 1 2 1 2 1 1 1 2 1 1 2 2 2 4 4 1 1 1 2 3 1 1 2 2 1 2 $$$$ Benphothiamine NPC 12051113412D 31 32 0 0 0 0 999 V2000 -1.6758 0.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9614 0.9647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9614 1.7897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6758 2.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6758 3.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9614 3.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9614 4.2647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6758 4.6772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6758 5.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3903 4.2647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3903 3.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1048 3.0272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2469 2.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2469 3.0272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2469 0.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4676 0.9647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1821 0.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8965 0.9647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6110 0.5522 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.0235 1.2667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1985 -0.1623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3255 0.1397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2469 -0.2728 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4676 -0.6853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1821 -0.2728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4676 -1.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2469 -1.9228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2469 -2.7478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4676 -3.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1821 -2.7478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1821 -1.9228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 5 11 2 0 0 0 0 11 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 2 0 0 0 0 2 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 15 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 26 31 2 0 0 0 0 M END > <Name> Benphothiamine > <MolecularFormula> C19H23N4O6PS > <MolecularWeight> 466.45 > <ExactMass> 466.1076 > <HeavyAtoms> 31 > <Rings> 2 > <AromaticRings> 2 > <MolecularVolume> 402.06 > <RotatableBonds> 10 > <HydrogenBondDonors> 3 > <HydrogenBondAcceptors> 10 > <SLogP> 3.26 > <SMR> 116.68 > <TPSA> 155.94 > <Fsp3Carbons> 0.26 > <Sp3Carbons> 5 > <MolecularComplexity> 73 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;226;NumericalValues;IDsAndValuesString;C N O P S C:C C:N C=C C=O CC CN CO CS O=P OP C:C:C C:C:N C:CC C:CN C:N:C C=CC C=CN C=CS CC:N CC=O CCC CCN CCO CCS CNC COP CSC N:C:N N:CN NC=O O=CS O=PO OPO C:C:C:C C:C:C:N C:C:CC C:C:CN C:C:N:C C:CC=O C:CCN C:CCS C:N:C:N C:N:CC C:N:CN C=CCC C=CNC C=CSC CC:C:N CC:CN CC=CC CC=CN CC=CS CCCO CCCS CCNC CCOP CCSC CNC=O COP=O COPO CSC=O NC=CS C:C:C:C:C C:C:C:CC C:C:C:N:C C:C:CC=O C:C:CCS C:C:N:C:N C:C:N:CC C:CCNC C:CCSC C:N:C:CC C:N:C:N:C C=CCCO C=CNC=O C=CNCC C=CSC=O C=CSCC CC:N:CN CC=CCC CC=CNC CC=CSC CCC=CN CCCOP CCCSC CCNC=O CCNCC CCOP=O CCOPO CCSC=O CCSCC CNC=CS CSC=CN N:C:C:C:N N:C:C:CN N:C:CCN N:C:N:CN NC:CCN OCCCS C:C:C:C:C:C C:C:C:C:CC C:C:C:CC=O C:C:C:CCS C:C:C:N:CC C:C:CCSC C:C:N:C:N:C C:CCNC=C C:CCNC=O C:CCNCC C:CCSC=C C:CCSCC C:N:C:C:CN C:N:C:CCN C:N:C:N:CN C=CCCOP CC:C:N:C:N CC:C:N:CC CC=CCCO CC=CNC=O CC=CNCC CC=CSC=O CC=CSCC CCC=CNC CCCOP=O CCCOPO CCCSC=O CCCSCC CCNC=CS CCSC=CN CNC=CSC CNCC:C:N CNCC:CN CSCCCO NC=CCCO NC=CSC=O O=CNC=CS POCCCS C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:CC=O C:C:C:C:CCS C:C:C:CCSC C:C:C:N:C:N:C C:C:CCSC=C C:C:CCSCC C:C:N:C:N:CN C:CCNC=CC C:CCNC=CS C:CCSC=CC C:CCSC=CN C:CCSCCC C:N:C:CCNC C:N:C:N:C:CC C=CCCOP=O C=CCCOPO C=CNCC:C:N C=CNCC:CN CC:N:C:C:C:N CC:N:C:C:CN CC:N:C:CCN CC=CCCOP CCC=CNC=O CCC=CNCC CCNC=CSC CCNCC:C:N CCNCC:CN CCSC=CNC CCSCCCO CNC=CCCO CNC=CSC=O CSC=CNC=O CSCCCOP N:C:CCNC=O N:C:N:C:CCN NC:CCNC=O NC=CCCOP O=CSCCCO O=POCCCS OPOCCCS C:C:C:C:C:CC=O C:C:C:C:C:CCS C:C:C:C:CCSC C:C:C:CCSC=C C:C:C:CCSCC C:C:CCSC=CC C:C:CCSC=CN C:C:CCSCCC C:CCNC=CCC C:CCNC=CSC C:CCSC=CNC C:CCSCCCO C:N:C:CCNC=C C:N:C:CCNC=O C:N:C:CCNCC C:N:C:N:C:CCN CC:C:C:C:C:C:C CC:C:N:C:N:C:C CC:C:N:C:N:CN CC:N:C:C:C:N:C CC:N:C:CCNC CC=CCCOP=O CC=CCCOPO CC=CNCC:C:N CC=CNCC:CN CCNC=CCCO CCNC=CSC=O CCNC=CSCC CCSC=CNC=O CCSCCCOP CNC=CCCOP CNCC:C:N:C:N CSCCCOP=O CSCCCOPO N:C:CCNC=CS NC:C:C:N:C:N:C NC:CCNC=CS NC=CCCOP=O NC=CCCOPO O=CNC=CCCO O=CNC=CSC=O O=CSCCCOP;19 4 6 1 1 8 4 1 2 6 4 1 2 1 3 7 2 4 1 2 2 1 1 2 1 1 2 1 2 3 1 1 1 1 1 1 3 3 6 2 2 1 2 2 2 2 2 2 1 1 2 1 2 1 1 1 1 1 1 4 1 2 2 1 2 1 1 6 2 2 2 2 2 2 4 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 1 1 1 2 2 2 2 2 1 2 2 2 2 2 1 2 1 1 2 2 1 1 1 1 1 2 1 2 1 1 1 1 2 4 2 1 1 1 1 1 1 1 2 2 2 1 2 2 1 2 2 2 2 2 4 1 1 2 2 1 1 1 2 1 1 1 1 2 1 2 1 2 2 1 1 2 2 1 1 1 1 2 1 1 2 2 2 2 2 2 2 2 4 2 2 2 2 1 1 1 1 1 4 1 2 2 1 1 1 1 1 1 2 4 1 2 2 1 1 1 2 1 1 1 $$$$ Tamoxifen NPC 12051113412D 28 30 0 0 0 0 999 V2000 -0.9631 -0.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6707 -0.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2174 -0.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9631 -1.4463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6707 0.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3990 -0.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4902 -0.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2174 0.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2589 -1.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6810 -1.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9596 1.0701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3817 1.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1100 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2081 -0.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4902 1.0873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2589 -2.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6810 -2.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9596 1.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3852 1.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2081 0.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9872 -3.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6707 2.3057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9364 1.1080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6717 0.6904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3931 1.1080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1111 0.7110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8117 1.1080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1111 -0.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 8 15 1 0 0 0 0 9 16 2 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 2 0 0 0 0 14 20 1 0 0 0 0 16 21 1 0 0 0 0 18 22 2 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 15 20 2 0 0 0 0 17 21 2 0 0 0 0 19 22 1 0 0 0 0 M END > <Name> Tamoxifen > <MolecularFormula> C26H29NO > <MolecularWeight> 371.51 > <ExactMass> 371.2249 > <HeavyAtoms> 28 > <Rings> 3 > <AromaticRings> 3 > <MolecularVolume> 381.97 > <RotatableBonds> 8 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 2 > <SLogP> 6.57 > <SMR> 120.56 > <TPSA> 12.47 > <Fsp3Carbons> 0.23 > <Sp3Carbons> 6 > <MolecularComplexity> 48 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;95;NumericalValues;IDsAndValuesString;C N O C:C C=C CC CN CO C:C:C C:CC C:CO C=CC CCC CCN CCO CNC COC C:C:C:C C:C:CC C:C:CO C:CC=C C:CCC C:COC C=CCC CC=CC CCCC CCNC CCOC NCCO C:C:C:C:C C:C:C:CC C:C:C:CO C:C:CC=C C:C:CCC C:C:COC C:CC=CC C:CCC:C C:CCCC C:COCC CC=CCC CNCCO COCCN C:C:C:C:C:C C:C:C:C:CC C:C:C:C:CO C:C:C:CC=C C:C:C:CCC C:C:C:COC C:C:CC=CC C:C:CCC:C C:C:CCCC C:C:COCC C:CC=CC:C C:CC=CCC C:COCCN CC:C:C:CO CNCCOC C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:C:CO C:C:C:C:CC=C C:C:C:C:CCC C:C:C:C:COC C:C:C:CC=CC C:C:C:CCC:C C:C:C:CCCC C:C:C:COCC C:C:CC=CC:C C:C:CC=CCC C:C:CCC:C:C C:C:COCCN C:COCCNC C=CC:C:C:CO CC:C:C:COC CCC:C:C:CO C:C:C:C:C:CC=C C:C:C:C:C:CCC C:C:C:C:C:COC C:C:C:C:CC=CC C:C:C:C:CCC:C C:C:C:C:CCCC C:C:C:C:COCC C:C:C:CC=CC:C C:C:C:CC=CCC C:C:C:CCC:C:C C:C:C:COCCN C:C:CC=CC:C:C C:C:COCCNC C:CCC:C:C:CO C=CC:C:C:COC CC:C:C:C:C:C:C CC:C:C:COCC CC=CC:C:C:CO CCC:C:C:COC OC:C:C:C:C:C:C;26 1 1 18 1 6 3 2 18 6 2 4 3 1 1 3 1 18 6 2 6 6 2 1 4 1 2 1 1 18 6 2 6 6 2 12 4 2 2 2 2 1 3 6 2 6 6 2 12 8 2 2 8 4 2 2 2 3 3 1 6 6 2 12 8 2 2 16 4 4 2 4 2 2 2 3 3 1 12 8 2 2 16 4 8 2 8 4 4 2 3 2 4 2 1 $$$$ Fostriecin NPC 12051113412D 29 29 0 0 0 0 999 V2000 -0.2643 -0.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9191 -0.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3550 -0.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2643 0.5759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6056 -0.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3669 -1.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5464 -1.1835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0414 -0.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9035 1.1637 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.2329 -0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7556 -0.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0414 0.5484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9902 2.0081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7753 0.8956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0197 1.4636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8799 -0.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4420 -0.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5663 -0.5917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8799 0.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1837 -0.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2685 -0.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5821 1.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8702 -0.3078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2685 0.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9786 -0.5917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5408 -0.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2824 -0.3078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9018 -0.8837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6711 -0.3393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 21 24 1 0 0 0 0 21 25 2 0 0 0 0 23 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 22 24 2 0 0 0 0 M END > <Name> Fostriecin > <MolecularFormula> C19H27O9P > <MolecularWeight> 430.39 > <ExactMass> 430.1393 > <HeavyAtoms> 29 > <Rings> 1 > <AromaticRings> 0 > <MolecularVolume> 408.00 > <RotatableBonds> 11 > <HydrogenBondDonors> 5 > <HydrogenBondAcceptors> 9 > <SLogP> 2.83 > <SMR> 107.71 > <TPSA> 155.82 > <Fsp3Carbons> 0.42 > <Sp3Carbons> 8 > <MolecularComplexity> 52 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;136;NumericalValues;IDsAndValuesString;C O P C=C C=O CC CO O=P OP C=CC CC=O CCC CCO COC COP O=CO O=PO OPO C=CC=C C=CC=O C=CCC C=CCO CC=CC CCCC CCCO CCOC CCOP COC=O COP=O COPO OCCO C=CC=CC C=CCCC C=CCCO C=CCOC CC=CC=O CC=CCC CC=CCO CCCCC CCCCO CCCOC CCCOP CCOC=O CCOCC CCOP=O CCOPO OCCCO OCCOP C=CC=CC=C C=CC=CCC C=CC=CCO C=CCCC=C C=CCCCC C=CCCCO C=CCCOP C=CCOC=O C=CCOCC CC=CC=CC CC=CCCC CC=CCCO CC=CCOC CCC=CC=O CCC=CCC CCC=CCO CCCCCC CCCCCO CCCCOP CCCOC=O CCCOP=O CCCOPO O=POCCO OCC=CCO OCCCCO OCCCOP OCCOPO C=CC=CC=CC C=CC=CCCC C=CCCC=CC C=CCCCCC C=CCCCCO C=CCCCOP C=CCCOCC C=CCCOP=O C=CCCOPO C=CCOCC=C CC=CC=CCC CC=CC=CCO CC=CCCCC CC=CCCCO CC=CCCOP CC=CCOC=O CC=CCOCC CCC=CCCC CCC=CCCO CCC=CCOC CCCC=CC=O CCCC=CCO CCCCOP=O CCCCOPO COCC=CCO O=CC=CCCO O=POCCCO OCC=CCCO OCCCOPO C=CC=CC=CCC C=CC=CC=CCO C=CC=CCCCC C=CC=CCCCO C=CCCC=CC=O C=CCCC=CCC C=CCCC=CCO C=CCCCCC=C C=CCCCOP=O C=CCCCOPO C=CCOCC=CC CC=CC=CC=CC CC=CC=CCCC CC=CCCC=CC CC=CCCCCC CC=CCCCCO CC=CCCCOP CC=CCCOP=O CC=CCCOPO CCC=CCCCC CCC=CCCOP CCC=CCOC=O CCC=CCOCC CCCC=CCCC CCCC=CCCO CCCC=CCOC CCCCC=CCO CCOCC=CCO COCC=CCCO O=CC=CCCOC O=COCC=CCO OCC=CCCOP;19 9 1 5 1 13 6 1 3 10 1 8 11 1 1 1 3 3 2 1 5 5 5 5 6 3 2 1 1 2 1 4 4 2 2 1 5 5 3 3 1 3 2 2 2 4 1 1 1 1 2 1 2 1 1 1 2 2 4 1 1 1 2 4 2 3 1 1 3 6 1 1 1 1 2 2 1 2 3 2 1 1 1 2 1 1 2 2 1 1 1 1 3 1 2 1 3 1 2 1 1 1 1 2 1 2 1 1 1 2 2 1 1 2 1 1 1 1 3 2 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 1 $$$$ Fluocortolone NPC 12051113412D 27 30 0 0 1 0 999 V2000 3.0053 -0.2236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1803 -0.2236 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6953 0.4439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9107 0.1889 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1963 0.6014 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1963 1.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5182 1.8389 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5182 2.6639 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2327 1.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9472 1.8389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6616 1.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3761 1.8389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6616 0.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9472 0.1889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2327 0.6014 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2327 -0.2236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5182 0.1889 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5182 -0.6361 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2327 -1.0486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1963 -1.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9107 -0.6361 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8520 -1.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6953 -0.8910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9503 -1.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7573 -1.8472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3982 -2.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6532 -3.0734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 4 3 1 1 0 0 0 5 4 1 0 0 0 0 5 6 1 6 0 0 0 6 7 1 0 0 0 0 7 8 1 1 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 15 14 1 0 0 0 0 15 9 1 0 0 0 0 15 16 1 1 0 0 0 17 15 1 6 0 0 0 17 5 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 1 0 0 0 18 20 1 0 0 0 0 21 20 1 0 0 0 0 4 21 1 0 0 0 0 21 22 1 1 0 0 0 21 23 1 0 0 0 0 23 2 1 0 0 0 0 23 24 1 1 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 M END > <Name> Fluocortolone > <MolecularFormula> C22H29FO4 > <MolecularWeight> 376.46 > <ExactMass> 376.2050 > <HeavyAtoms> 27 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 370.39 > <RotatableBonds> 2 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 4 > <SLogP> 3.49 > <SMR> 99.93 > <TPSA> 74.60 > <Fsp3Carbons> 0.73 > <Sp3Carbons> 16 > <MolecularComplexity> 47 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;81;NumericalValues;IDsAndValuesString;C F O C=C C=O CC CF CO C=CC CC=O CCC CCF CCO C=CC=O C=CCC C=CCF CC=CC CCC=O CCCC CCCF CCCO O=CCO C=CCC=C C=CCCC CC=CC=O CC=CCC CC=CCF CCCC=O CCCCC CCCCF CCCCO C=CCC=CC C=CCCCC C=CCCCF C=CCCCO CC=CCCC CCC=CC=O CCC=CCC CCC=CCF CCCCC=O CCCCCC CCCCCF CCCCCO FCC=CC=O C=CCC=CC=O C=CCC=CCC C=CCC=CCF C=CCCCCC CC=CCCCC CC=CCCCF CC=CCCCO CCC=CCCC CCCC=CC=O CCCCCC=O CCCCCCC CCCCCCF CCCCCCO FCCCCCO O=CCCCCO C=CCC=CCCC C=CCCCCCC C=CCCCCCF C=CCCCCCO CC=CCC=CCC CC=CCCCCC CCC=CCC=CC CCC=CCCCC CCC=CCCCF CCC=CCCCO CCCCC=CC=O CCCCCCC=O CCCCCCCC CCCCCCCF CCCCCCCO FCCCC=CC=O FCCCCCCC O=CC=CCC=CC O=CC=CCCCO O=CCCCCCC OCCCCCCC OCCCCCCO;22 1 4 2 2 23 1 2 5 4 35 2 3 2 9 1 3 2 49 2 4 1 2 6 3 10 1 5 64 5 10 1 9 1 2 6 7 6 1 4 70 6 13 1 1 4 1 12 9 1 2 6 6 5 93 10 15 2 1 3 24 2 1 3 12 2 9 1 2 9 10 111 7 14 1 3 1 2 1 1 1 $$$$ Sulbactam pivoxil NPC 12051113412D 23 24 0 0 1 0 999 V2000 4.7773 -3.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9704 -3.1234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1419 -2.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7988 -3.9304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1634 -2.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6113 -3.5650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9084 -2.1672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1015 -1.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8465 -1.2111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0396 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4875 -1.6527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7846 -0.2549 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8250 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4084 -0.5834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7846 1.0799 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4491 1.8336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4991 1.4924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2695 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9883 0.8175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9883 0.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 12 10 1 6 0 0 0 12 13 1 0 0 0 0 14 13 1 1 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 14 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 12 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 M END > <Name> Sulbactam pivoxil > <MolecularFormula> C14H21NO7S > <MolecularWeight> 347.38 > <ExactMass> 347.1039 > <HeavyAtoms> 23 > <Rings> 2 > <AromaticRings> 0 > <MolecularVolume> 309.16 > <RotatableBonds> 6 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 8 > <SLogP> 2.15 > <SMR> 80.12 > <TPSA> 107.05 > <Fsp3Carbons> 0.79 > <Sp3Carbons> 11 > <MolecularComplexity> 64 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;186;NumericalValues;IDsAndValuesString;C N O S C=O CC CN CO CS O=S CC=O CCC CCN CCO CCS CNC COC CS=O CSC NC=O NCS O=CO O=S=O OCO CCC=O CCCC CCCN CCCO CCCS CCNC CCOC CCS=O CCSC CNC=O CNCS COC=O COCO CSCN NCC=O NCCO NCCS NCS=O CCCC=O CCCCO CCCNC CCCOC CCCS=O CCCSC CCNC=O CCNCC CCNCS CCOCO CCSCC CCSCN CNCC=O CNCCO CNCCS CNCS=O CNCSC COCCN COCOC NCCC=O NCCCS NCCS=O O=CCCS O=CNCS O=COCO OCCCS CCCCOC CCCNC=O CCCNCC CCCOCO CCCSCC CCNCC=O CCNCCO CCNCCS CCNCS=O CCNCSC CCOCOC CCSCCN CCSCNC CNCCC=O CNCCCN CNCCCS CNCCOC CNCCS=O COCCCS COCOC=O CSCCC=O CSCCCN CSCCCO CSCNC=O NCCCS=O NCCOCO O=CCCNC O=CCCS=O O=CCNC=O O=CCNCS O=CNCCO O=CNCCS O=CNCS=O O=SCCCO OCCNCS SCCCNC CCCCOCO CCCNCC=O CCCNCCC CCCNCCO CCCNCS=O CCCNCSC CCCOCOC CCCSCCC CCCSCNC CCNCCC=O CCNCCCN CCNCCCS CCNCCOC CCNCCS=O CCNCCSC CCNCSCC CCOCOC=O CCOCOCC CCSCCC=O CCSCCCN CCSCCCO CCSCNC=O CNCCCS=O CNCCCSC CNCCOCO CNCCSCN COCCCS=O COCCCSC COCCNC=O COCCNCS COCOCCN CSCCCNC CSCNCC=O CSCNCCO O=CCNCS=O O=CNCCS=O O=COCOC=O O=SCCCNC O=SCCNCS O=SCNCCO OCOCCCS CCCCOCOC CCCNCCC=O CCCNCCCN CCCNCCOC CCCNCCS=O CCCNCCSC CCCOCOC=O CCCOCOCC CCCSCCC=O CCCSCCCO CCCSCNC=O CCNCCCS=O CCNCCCSC CCNCCOCO CCNCCSCN CCOCOCCN CCSCCCNC CCSCCCOC CCSCNCC=O CCSCNCCO CNCCOCOC CNCSCCC=O CNCSCCCO COCCNCS=O COCCNCSC COCOCCCS CSCCCOCO NCCOCOC=O NCCSCCC=O O=CCCNCC=O O=CCCNCCO O=CCCSCNC O=CCNCCCN O=CCNCCCS O=CNCCOCO O=CNCCSCN O=SCCCOCO OCCCSCNC OCCNCCCN OCCNCCCS OCOCCNCS;14 1 7 1 3 10 3 4 2 2 3 11 4 2 4 3 2 4 1 1 1 2 1 1 5 2 3 4 2 6 2 8 4 2 2 2 2 1 1 1 1 2 2 2 6 4 4 2 2 4 1 2 3 2 2 2 1 4 2 1 1 1 1 2 2 1 2 1 2 2 6 4 4 2 2 1 2 2 2 1 5 1 1 1 2 4 1 2 2 1 1 1 2 1 1 4 1 1 1 1 2 2 1 1 2 1 2 1 4 2 4 1 2 2 2 1 2 4 1 2 2 1 4 2 1 3 2 1 2 1 2 1 1 1 1 1 1 1 2 2 1 2 2 2 1 2 2 2 1 2 1 4 4 2 1 1 2 1 2 1 1 5 1 2 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 $$$$ Alemcinal NPC 12051113412D 49 52 0 0 0 0 999 V2000 6.1744 -4.9489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9993 -4.9372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3975 -4.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7477 -4.2429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6059 -3.4182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3892 -5.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9559 -5.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 -3.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9792 -3.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9375 -2.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7058 -1.9741 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5297 -2.0162 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9739 -1.3260 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6025 -0.5941 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7786 -0.5519 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4417 0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6207 0.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4462 -0.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6075 -2.1055 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4325 -2.1113 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6176 -0.6815 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1959 -1.3905 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6417 -2.9042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5542 -2.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1959 -3.5334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0292 0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2000 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0125 -2.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7959 -1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3959 -1.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 -2.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1167 -0.8292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3584 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6250 -0.0209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6450 -2.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4699 -2.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8708 -1.5461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4551 -0.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6301 -0.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2209 -1.5633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4208 -1.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6125 -1.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8625 -0.7209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4459 -0.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5750 -1.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5709 -1.9584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4292 -3.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0084 -3.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2750 -1.6709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 6 1 0 0 0 0 24 25 2 0 0 0 0 1 4 1 0 0 0 0 17 26 1 0 0 0 0 1 7 1 0 0 0 0 21 27 1 1 0 0 0 12 13 1 0 0 0 0 20 28 1 1 0 0 0 13 14 1 0 0 0 0 13 29 1 1 0 0 0 14 15 1 0 0 0 0 22 30 1 6 0 0 0 15 16 1 0 0 0 0 19 31 1 6 0 0 0 2 3 1 0 0 0 0 15 32 1 6 0 0 0 4 8 1 0 0 0 0 15 33 1 1 0 0 0 3 9 1 0 0 0 0 14 34 1 6 0 0 0 35 36 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 19 20 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 35 40 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 34 1 0 0 0 0 11 12 1 0 0 0 0 38 41 1 0 0 0 0 19 22 1 0 0 0 0 35 42 1 0 0 0 0 18 21 1 0 0 0 0 37 43 1 0 0 0 0 21 22 1 0 0 0 0 43 44 1 0 0 0 0 3 5 1 0 0 0 0 43 45 1 0 0 0 0 20 23 1 0 0 0 0 45 46 1 0 0 0 0 12 10 1 6 0 0 0 1 2 1 0 0 0 0 5 47 1 0 0 0 0 18 32 1 0 0 0 0 11 24 1 0 0 0 0 28 48 1 0 0 0 0 23 24 1 0 0 0 0 11 49 1 6 0 0 0 M END > <Name> Alemcinal > <MolecularFormula> C38H67NO10 > <MolecularWeight> 697.94 > <ExactMass> 697.4765 > <HeavyAtoms> 49 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 710.14 > <RotatableBonds> 8 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 11 > <SLogP> 8.92 > <SMR> 192.05 > <TPSA> 133.66 > <Fsp3Carbons> 0.92 > <Sp3Carbons> 35 > <MolecularComplexity> 64 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;189;NumericalValues;IDsAndValuesString;C N O C=C C=O CC CN CO C=CC C=CO CC=O CCC CCN CCO CNC COC O=CO OCO C=CCC C=COC CC=CC CC=CO CCC=O CCCC CCCN CCCO CCNC CCOC COC=O COCO NCCO OCCO C=CCCC C=CCCO C=COCC CC=CCC CC=COC CCC=CO CCCC=O CCCCC CCCCN CCCCO CCCNC CCCOC CCNCC CCOC=O CCOCC CCOCO CNCCO COCCO COCOC NCCCO O=CCCO OCCCO C=CCCCC C=CCCCO C=CCCOC C=COCCC C=COCCO CC=CCCC CC=CCCO CC=COCC CCC=CCC CCCC=CO CCCCC=O CCCCCC CCCCCO CCCCNC CCCCOC CCCNCC CCCOC=O CCCOCC CCCOCO CCNCCO CCOCCO CCOCOC CNCCCO COCCC=O COCCCN COCCCO COCCOC OCCCCO OCCOCO C=CCCCCC C=CCCCCO C=CCCCOC C=COCCCC C=COCCOC CC=CCCCC CC=CCCCO CC=CCCOC CC=COCCC CC=COCCO CCC=CCCC CCC=CCCO CCCC=COC CCCCC=CO CCCCCC=O CCCCCCC CCCCCCO CCCCCOC CCCCNCC CCCCOC=O CCCCOCC CCCCOCO CCCOCCC CCCOCCO CCCOCOC CCNCCCO CCOCCC=O CCOCCCN CCOCCCO CCOCCOC CCOCOCC CNCCCOC COCCCCO COCCCOC COCCOCO COCOCCO NCCCOCO O=CCCCCO O=CCCOCO O=COCCCO OCCCCCO OCCCOCO OCCOCCO C=CCCCCCC C=CCCCCCO C=CCCCCOC C=CCCCOCC C=CCCCOCO C=COCCCCC C=COCCCCO C=COCCOCC C=COCCOCO CC=CCCCCC CC=CCCCCO CC=CCCCOC CC=COCCCC CC=COCCOC CCC=CCCCC CCC=CCCCO CCC=CCCOC CCCC=CCCC CCCC=CCCO CCCCC=COC CCCCCC=CO CCCCCCC=O CCCCCCCC CCCCCCCO CCCCCCOC CCCCCOC=O CCCCCOCC CCCCCOCO CCCCOCCC CCCCOCCO CCCCOCOC CCCOCCC=O CCCOCCCN CCCOCCCO CCCOCCOC CCCOCOCC CCNCCCOC CCOCCCCO CCOCCCNC CCOCCCOC CCOCCOCC CCOCCOCO CCOCOCCO CNCCCOCO COCCCCC=O COCCCCCO COCCCCOC COCCCOCO COCCOCCO COCCOCOC COCOCCC=O COCOCCCN COCOCCCO NCCCOCCC NCCCOCCO O=CCCCCCO OCCCC=COC OCCCCCCO OCCCCCOC OCCCCOCC OCCCCOCO OCCCOCCC OCCCOCCO;38 1 10 1 1 31 3 16 3 1 1 32 3 26 3 7 1 2 3 1 2 2 2 26 2 30 6 22 1 4 1 3 3 1 2 5 1 1 1 24 1 21 4 24 2 2 13 8 2 4 2 3 1 7 3 1 1 1 1 4 2 4 2 1 2 12 17 2 15 2 3 29 10 1 6 8 6 1 3 12 1 2 1 3 1 1 2 1 5 1 1 2 2 5 1 2 1 1 9 7 16 1 1 22 4 18 8 10 3 1 4 13 2 8 6 2 5 1 1 1 1 1 1 4 4 1 2 1 1 1 1 1 1 1 1 4 2 1 3 2 4 2 2 2 2 1 1 2 3 4 9 2 22 5 29 4 4 1 4 8 3 20 3 2 8 9 1 1 2 2 1 5 1 4 1 1 1 1 4 1 2 1 1 1 3 1 2 7 2 $$$$ Lobeline NPC 12051113412D 26 28 0 0 0 0 999 V2000 -0.0172 0.9238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0018 0.0990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7085 -0.3268 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4305 0.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 -0.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1218 -1.1783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8592 0.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8746 0.8705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5967 1.2696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3033 0.8439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2879 0.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5659 -0.3801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6931 -1.1516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0289 -1.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7356 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7202 -0.3001 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4268 0.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1489 -0.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1643 -1.0983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8556 0.1523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5776 -0.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2842 0.1789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2688 1.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5469 1.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8402 0.9771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1526 0.4714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 6 0 0 0 4 5 1 0 0 0 0 5 6 1 6 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 2 0 0 0 0 3 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 6 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 20 25 2 0 0 0 0 5 26 1 1 0 0 0 M END > <Name> Lobeline > <MolecularFormula> C22H27NO2 > <MolecularWeight> 337.46 > <ExactMass> 337.2042 > <HeavyAtoms> 25 > <Rings> 3 > <AromaticRings> 2 > <MolecularVolume> 340.38 > <RotatableBonds> 6 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 3 > <SLogP> 4.81 > <SMR> 101.62 > <TPSA> 40.54 > <Fsp3Carbons> 0.41 > <Sp3Carbons> 9 > <MolecularComplexity> 52 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;94;NumericalValues;IDsAndValuesString;C N O C:C C=O CC CN CO C:C:C C:CC CC=O CCC CCN CCO CNC C:C:C:C C:C:CC C:CC=O C:CCC C:CCO CCC=O CCCC CCCN CCCO CCNC C:C:C:C:C C:C:C:CC C:C:CC=O C:C:CCC C:C:CCO C:CCCC CCCC=O CCCCC CCCCN CCCCO CCCNC CCNCC NCCC=O NCCCO C:C:C:C:C:C C:C:C:C:CC C:C:C:CC=O C:C:C:CCC C:C:C:CCO C:C:CCCC C:CCCCC C:CCCCN CCCCC=O CCCCCC CCCCCN CCCCCO CCCCNC CCCNCC CNCCC=O CNCCCO C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:CC=O C:C:C:C:CCC C:C:C:C:CCO C:C:C:CCCC C:C:CCCCC C:C:CCCCN C:CCCCCC C:CCCCNC CCCCCC=O CCCCCCC CCCCCCN CCCCCCO CCCCCNC CCCCNCC CCCNCCC CCNCCC=O CCNCCCO C:C:C:C:C:CC=O C:C:C:C:C:CCC C:C:C:C:C:CCO C:C:C:C:CCCC C:C:C:CCCCC C:C:C:CCCCN C:C:CCCCCC C:C:CCCCNC C:CCCCCCC C:CCCCNCC CC:C:C:C:C:C:C CCCCCCC=O CCCCCCCC CCCCCCCN CCCCCCCO CCCCCCNC CCCCNCCC CCCNCCC=O CCCNCCCO CNCCCCCN;22 1 2 12 1 10 3 1 12 4 2 9 4 2 3 12 4 2 4 2 1 8 4 1 8 12 4 2 4 2 4 1 7 4 1 8 4 1 1 2 4 2 4 2 4 4 4 1 6 1 1 6 6 2 2 2 2 2 4 2 4 4 4 4 8 1 5 2 1 2 4 3 2 2 1 2 1 4 4 4 4 8 4 8 2 1 4 2 1 4 4 2 2 1 $$$$ Loracarbef NPC 12051113412D 25 27 0 0 0 0 999 V2000 2.2718 0.7769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2718 1.5557 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4280 0.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0267 0.3806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 1.5557 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9891 1.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8780 0.1825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7065 0.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0267 -0.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7346 1.9998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7065 1.5830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4443 0.3464 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3435 -0.8936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7304 -0.8936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0376 1.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6899 1.9998 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0376 0.7906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4107 1.5796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6899 2.8367 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1383 1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4107 0.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8556 1.5796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1247 0.3601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8556 0.7427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2718 2.3807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 1 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 1 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 3 5 1 0 0 0 0 8 11 1 0 0 0 0 23 24 2 0 0 0 0 2 25 1 6 0 0 0 M END > <Name> Loracarbef > <MolecularFormula> C16H16ClN3O4 > <MolecularWeight> 349.77 > <ExactMass> 349.0829 > <HeavyAtoms> 24 > <Rings> 3 > <AromaticRings> 1 > <MolecularVolume> 302.27 > <RotatableBonds> 4 > <HydrogenBondDonors> 3 > <HydrogenBondAcceptors> 7 > <SLogP> 1.28 > <SMR> 86.71 > <TPSA> 112.73 > <Fsp3Carbons> 0.31 > <Sp3Carbons> 5 > <MolecularComplexity> 57 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;217;NumericalValues;IDsAndValuesString;C Cl N O C:C C=C C=O CC CCl CN CO C:C:C C:CC C=CC C=CCl C=CN CC=O CCC CCCl CCN CCO CNC NC=O O=CO C:C:C:C C:C:CC C:CCC C:CCN C=CC=O C=CCC C=CCO C=CNC CC=CC CC=CCl CC=CN CCC=O CCCC CCCCl CCCN CCNC CNC=O ClC=CN NCC=O NCCN NCCO C:C:C:C:C C:C:C:CC C:C:CCC C:C:CCN C:CCC=O C:CCCN C=CCCC C=CNC=O C=CNCC CC=CC=O CC=CCC CC=CCO CC=CNC CCC=CN CCCC=O CCCCC CCCCCl CCCCN CCCNC CCNC=O CCNCC CNC=CCl CNCC=O CNCCN CNCCO ClC=CC=O ClC=CCO NCCC=O C:C:C:C:C:C C:C:C:C:CC C:C:C:CCC C:C:C:CCN C:C:CCC=O C:C:CCCN C:CCCNC C=CCCCC C=CNCCC C=CNCCN CC=CCCC CC=CNC=O CC=CNCC CCC=CC=O CCC=CCO CCC=CNC CCCC=CN CCCCC=O CCCCCC CCCCCCl CCCCCN CCCCNC CCCNC=O CCCNCC CCNC=CCl CCNCC=O CCNCCN CCNCCO CNCCC=O CNCCCN CNCCNC ClC=CNC=O ClCCCCN NCCNC=O NCCNCC O=CCCNC O=CCNC=O O=CNCCO C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:CCC C:C:C:C:CCN C:C:C:CCC=O C:C:C:CCCN C:C:CCCNC C:CCCNCC C=CCCCCC C=CCCCCN C=CCCCNC C=CNCCC=O C=CNCCCC C=CNCCCN C=CNCCNC CC=CCCCC CC=CCCCN CC=CNCCC CC=CNCCN CCC=CNC=O CCC=CNCC CCCC=CC=O CCCC=CCO CCCC=CNC CCCCC=CN CCCCCC=O CCCCCCCl CCCCCCN CCCCCNC CCCCNC=O CCCCNCC CCCNC=CCl CCCNCC=O CCCNCCC CCCNCCN CCCNCCO CCNCCC=O CCNCCCN CCNCCNC CNCCCCCl CNCCNC=O CNCCNCC ClC=CNCCN ClCCCCCN NCCNCC=O NCCNCCN NCCNCCO C:C:C:C:C:CCC C:C:C:C:C:CCN C:C:C:C:CCC=O C:C:C:C:CCCN C:C:C:CCCNC C:C:CCCNCC C:CCCNCC=O C:CCCNCCC C:CCCNCCN C=CCCCCC=O C=CCCCCNC C=CNCCNC=O C=CNCCNCC CC:C:C:C:C:C:C CC=CCCCCC CC=CCCCCN CC=CCCCNC CC=CNCCC=O CC=CNCCCN CC=CNCCNC CCC=CNCCN CCCC=CNC=O CCCCC=CC=O CCCCC=CCO CCCCC=CNC CCCCCC=CN CCCCCCNC CCCCCNC=O CCCCCNCC CCCCNC=CCl CCCCNCC=O CCCCNCCC CCCCNCCN CCCCNCCO CCCNCCNC CCNCCCCCl CCNCCNC=O CCNCCNCC CNC=CCCCN CNCCCCCCl CNCCNC=CCl CNCCNCC=O CNCCNCCN CNCCNCCO ClC=CNCCC=O ClC=CNCCCC ClC=CNCCCN ClCCCCCC=O ClCCCCCCN ClCCCCNC=O NC=CCCCCN NCCCC=CC=O NCCCC=CCO O=CCCNCC=O O=CCCNCCO O=CCNCCCN O=CNCCNC=O O=CNCCNCC OCCNCCCN;16 1 3 4 6 1 3 8 1 6 1 6 2 2 1 1 3 5 1 9 1 4 2 1 6 2 2 2 1 1 1 2 1 1 1 2 3 1 4 9 3 1 3 3 1 6 2 2 2 2 2 1 1 3 1 1 1 2 1 1 2 1 3 6 4 5 2 3 6 2 1 1 1 1 2 2 2 2 2 2 1 1 2 1 1 2 1 1 1 1 1 1 1 2 4 2 5 3 4 7 3 1 1 3 1 1 3 1 1 2 1 1 1 2 2 2 2 2 4 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 3 2 2 1 3 1 4 2 1 1 6 2 4 1 2 1 3 2 2 1 1 2 2 2 4 2 2 4 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 4 1 4 4 1 1 2 2 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 $$$$ Clobetasone NPC 12051113412D 30 33 0 0 0 0 999 V2000 2.8945 -5.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8945 -6.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6074 -6.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6074 -5.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3200 -5.5349 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3210 -6.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0329 -6.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7482 -6.3587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0308 -5.1187 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7429 -5.5353 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7507 -3.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0316 -4.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4626 -4.3048 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4520 -5.1257 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7265 -4.7297 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2505 -4.0562 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1773 -6.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3126 -3.8790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2460 -3.2269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9591 -2.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5285 -2.8139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9632 -3.6607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0259 -5.9434 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4440 -5.9476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5519 -4.6872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4565 -3.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7350 -4.7089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3126 -4.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9549 -1.9840 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.2333 -5.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 4 1 0 0 0 0 5 6 1 0 0 0 0 1 2 1 0 0 0 0 2 17 2 0 0 0 0 12 18 2 0 0 0 0 5 9 1 0 0 0 0 16 19 1 1 0 0 0 6 7 1 0 0 0 0 19 20 1 0 0 0 0 7 8 1 0 0 0 0 19 21 2 0 0 0 0 8 10 1 0 0 0 0 16 22 1 6 0 0 0 9 10 1 0 0 0 0 9 23 1 6 0 0 0 14 24 1 6 0 0 0 15 25 1 1 0 0 0 1 4 2 0 0 0 0 13 26 1 1 0 0 0 2 3 1 0 0 0 0 10 27 1 1 0 0 0 9 12 1 0 0 0 0 5 28 1 1 0 0 0 10 14 1 0 0 0 0 20 29 1 0 0 0 0 13 11 1 0 0 0 0 11 12 1 0 0 0 0 3 6 2 0 0 0 0 14 30 1 0 0 0 0 13 14 1 0 0 0 0 16 13 1 0 0 0 0 30 15 1 0 0 0 0 16 15 1 0 0 0 0 M END > <Name> Clobetasone > <MolecularFormula> C22H26ClFO4 > <MolecularWeight> 408.89 > <ExactMass> 408.1504 > <HeavyAtoms> 28 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 382.96 > <RotatableBonds> 2 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 4 > <SLogP> 4.21 > <SMR> 104.09 > <TPSA> 71.44 > <Fsp3Carbons> 0.68 > <Sp3Carbons> 15 > <MolecularComplexity> 47 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;93;NumericalValues;IDsAndValuesString;C Cl F O C=C C=O CC CCl CF CO C=CC CC=O CCC CCCl CCF CCO C=CC=O C=CCC CC=CC CCC=O CCCC CCCCl CCCF CCCO ClCC=O FCC=O O=CCO C=CCC=C C=CCCC C=CCCF CC=CC=O CC=CCC CCCC=O CCCCC CCCCCl CCCCF CCCCO ClCCCO C=CCC=CC C=CCCC=O C=CCCCC CC=CCCC CC=CCCF CCC=CC=O CCC=CCC CCCCC=O CCCCCC CCCCCCl CCCCCF CCCCCO O=CCCCO C=CCC=CC=O C=CCC=CCC C=CCCCCC C=CCCCCF CC=CCCC=O CC=CCCCC CCC=CCCC CCC=CCCF CCCC=CC=O CCCCCC=O CCCCCCC CCCCCCCl CCCCCCF CCCCCCO FCCC=CC=O FCCCCCO O=CCCCC=O OCCCCCC C=CCC=CCCC C=CCC=CCCF C=CCCCCC=O C=CCCCCCC CC=CCC=CCC CC=CCCCCC CC=CCCCCF CCC=CCC=CC CCC=CCCC=O CCC=CCCCC CCCCC=CC=O CCCCCCC=O CCCCCCCC CCCCCCCCl CCCCCCCF CCCCCCCO ClCCCCCC=O FCCCCCC=O FCCCCCCC FCCCCCCO O=CC=CCC=CC O=CC=CCCC=O O=CCCCCCC O=CCCCCCO;22 1 1 4 2 3 23 1 1 1 5 6 35 1 3 3 2 9 3 5 49 1 6 6 1 1 1 2 6 2 3 10 13 64 2 5 4 1 2 2 9 6 2 7 5 12 70 5 9 5 1 1 4 12 1 2 9 6 2 6 16 93 4 9 10 2 2 1 1 3 1 1 24 3 12 1 2 2 9 9 14 111 5 11 13 1 3 3 1 1 2 7 1 $$$$ Estradiol cypionate NPC 12051113412D 32 36 0 0 0 0 999 V2000 0.1753 -1.1170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5430 -1.5329 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1753 -0.2956 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9658 -1.3748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2511 -1.1170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5430 -2.3647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9658 -0.0378 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5430 0.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1272 0.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4539 -0.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9694 -1.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2511 -0.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2511 -2.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0311 0.7080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9694 -2.3647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6843 -1.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7838 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6843 -2.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4129 -1.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7666 1.8423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5606 0.7355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4129 -2.3647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4678 2.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1279 -2.7771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4506 3.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1036 3.5883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7735 3.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8321 4.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0106 4.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1684 -1.9419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5499 -0.7011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2580 -1.9419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 1 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 1 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 18 22 2 0 0 0 0 20 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 7 10 1 0 0 0 0 8 12 1 0 0 0 0 13 15 1 0 0 0 0 19 22 1 0 0 0 0 28 29 1 0 0 0 0 1 30 1 6 0 0 0 2 31 1 1 0 0 0 5 32 1 6 0 0 0 M END > <Name> Estradiol cypionate > <MolecularFormula> C26H36O3 > <MolecularWeight> 396.56 > <ExactMass> 396.2664 > <HeavyAtoms> 29 > <Rings> 5 > <AromaticRings> 1 > <MolecularVolume> 401.47 > <RotatableBonds> 5 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 3 > <SLogP> 6.42 > <SMR> 114.31 > <TPSA> 46.53 > <Fsp3Carbons> 0.73 > <Sp3Carbons> 19 > <MolecularComplexity> 42 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;97;NumericalValues;IDsAndValuesString;C O C:C C=O CC CO C:C:C C:CC C:CO CC=O CCC CCO COC O=CO C:C:C:C C:C:CC C:C:CO C:CCC CC:CC CCC=O CCCC CCCO CCOC COC=O C:C:C:C:C C:C:C:CC C:C:C:CO C:C:CCC C:CCCC CC:C:CO CC:CCC CCCC=O CCCCC CCCCO CCCOC CCOC=O CCOCC C:C:C:C:C:C C:C:C:C:CC C:C:C:C:CO C:C:C:CCC C:C:CCCC C:CCCCC CC:C:C:CO CC:CCCC CCC:C:CO CCC:CCC CCCCC=O CCCCCC CCCCCO CCCCOC CCCOC=O CCCOCC C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:C:CO C:C:C:C:CCC C:C:C:CCCC C:C:CCCCC C:CCCCCC CC:C:C:C:CO CC:CCCCC CCC:C:C:CO CCC:CCCC CCCC:C:CO CCCCCC=O CCCCCCC CCCCCCO CCCCCOC CCCCOC=O CCCCOCC CCCOCCC OCCCCCC C:C:C:C:C:CCC C:C:C:C:CCCC C:C:C:CCCCC C:C:CCCCCC C:CCCCCC:C C:CCCCCCC C:CCCCCCO CC:C:C:C:C:C:C CC:C:C:C:C:CC CC:CCCCCC CCC:C:C:C:CO CCC:CCCCC CCCC:C:C:CO CCCC:CCCC CCCCC:C:CO CCCCCCC=O CCCCCCCC CCCCCCCO CCCCCCOC CCCCCOC=O CCCCCOCC CCCCOCCC COCCCCCC OC:C:C:C:C:C:C;26 3 6 1 23 3 6 4 2 1 31 3 1 1 6 4 2 6 1 1 40 5 3 1 6 4 2 6 8 1 3 1 42 5 5 2 2 1 4 2 6 8 10 2 3 1 1 2 42 7 5 4 6 1 2 1 6 8 11 21 1 4 4 2 1 2 39 10 7 4 6 4 2 3 8 11 23 1 19 4 2 1 9 1 3 6 2 2 2 37 9 11 5 9 8 1 1 $$$$ Cilobamine NPC 12051113412D 21 23 0 0 0 0 999 V2000 3.2270 -4.5203 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9637 -4.3482 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4150 -4.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7537 -3.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2392 -5.3522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3216 -3.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6854 -5.1760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8748 -4.0529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1387 -5.4617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5719 -4.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0639 -3.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5372 -3.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8672 -2.9490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4540 -4.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0618 -4.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3258 -5.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5922 -4.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1037 -5.4086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7865 -4.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5130 -3.5830 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 -5.1447 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 6 0 0 0 2 6 1 0 0 0 0 2 7 1 6 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 2 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 19 21 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 16 19 1 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 M END > <Name> Cilobamine > <MolecularFormula> C17H23Cl2NO > <MolecularWeight> 328.28 > <ExactMass> 327.1157 > <HeavyAtoms> 21 > <Rings> 4 > <AromaticRings> 1 > <MolecularVolume> 293.17 > <RotatableBonds> 3 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 2 > <SLogP> 4.94 > <SMR> 88.89 > <TPSA> 32.26 > <Fsp3Carbons> 0.65 > <Sp3Carbons> 11 > <MolecularComplexity> 53 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;105;NumericalValues;IDsAndValuesString;C Cl N O C:C CC CCl CN CO C:C:C C:CC C:CCl CCC CCN CCO CNC C:C:C:C C:C:CC C:C:CCl C:CCC C:CCO CCCC CCCN CCCO CCNC ClC:CCl NCCO C:C:C:C:C C:C:C:CC C:C:C:CCl C:C:CCC C:C:CCO C:CCCC C:CCCN CC:C:CCl CCCCC CCCCN CCCCO CCCNC CCNCC CNCCO C:C:C:C:C:C C:C:C:C:CC C:C:C:C:CCl C:C:C:CCC C:C:C:CCO C:C:CCCC C:C:CCCN C:CCCCC C:CCCNC CC:C:C:CCl CCC:C:CCl CCCCCC CCCCCN CCCCCO CCCCNC CCCNCC CCNCCO ClC:C:CCO C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:C:CCl C:C:C:C:CCC C:C:C:C:CCO C:C:C:CCCC C:C:C:CCCN C:C:CCCCC C:C:CCCNC C:CCCCCC C:CCCNCC CC:C:C:C:CCl CCC:C:C:CCl CCCC:C:CCl CCCCCCC CCCCCCN CCCCCCO CCCCCNC CCCCNCC ClC:C:C:CCO ClC:C:CCCN C:C:C:C:C:CCC C:C:C:C:C:CCO C:C:C:C:CCCC C:C:C:C:CCCN C:C:C:CCCCC C:C:C:CCCNC C:C:CCCCCC C:C:CCCNCC C:CCCCCCC CC:C:C:C:C:C:C CCC:C:C:C:CCl CCCC:C:C:CCl CCCCC:C:CCl CCCCCCCC CCCCCCCN CCCCCCNC CCCCCNCC CNCCC:C:CCl ClC:C:C:C:C:C:C ClC:C:C:C:C:CCl ClC:C:C:C:CCO ClC:C:C:CCCN NCCCCCCC NCCCCCCO OCCCCCCC;17 2 1 1 6 12 2 2 1 6 2 4 15 4 3 1 6 2 4 4 2 18 4 3 4 1 1 6 2 4 4 2 6 2 1 22 4 4 4 4 1 1 2 4 4 2 6 2 8 2 2 2 13 4 4 4 8 2 1 1 1 2 4 2 6 2 8 2 8 4 1 4 3 13 4 4 4 8 2 1 2 1 6 2 8 2 8 4 8 1 2 6 4 12 4 4 8 1 2 1 1 2 3 2 5 $$$$ Sitagliptin NPC 12051113412D 28 30 0 0 1 0 999 V2000 -0.9659 1.3797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0663 0.5609 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4073 0.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3521 0.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4524 1.2059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0110 -0.1093 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9107 -0.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5696 -1.4246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3290 -1.1021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4294 -0.2832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7704 0.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2392 -0.1256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6393 -0.8471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0768 -1.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2344 -2.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0442 -2.1028 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4245 -2.4180 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3919 -3.0702 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8256 0.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4846 0.7347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3842 1.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0432 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9428 2.8688 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.8025 1.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4615 2.2238 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9029 0.9086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2439 0.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3443 -0.4067 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 20 27 2 0 0 0 0 27 28 1 0 0 0 0 M END > <Name> Sitagliptin > <MolecularFormula> C16H15F6N5O > <MolecularWeight> 407.31 > <ExactMass> 407.1181 > <HeavyAtoms> 28 > <Rings> 3 > <AromaticRings> 2 > <MolecularVolume> 310.85 > <RotatableBonds> 5 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 6 > <SLogP> 2.59 > <SMR> 84.06 > <TPSA> 77.04 > <Fsp3Carbons> 0.44 > <Sp3Carbons> 7 > <MolecularComplexity> 67 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;223;NumericalValues;IDsAndValuesString;C F N O C:C C:N C=O CC CF CN N:N C:C:C C:CC C:CF C:N:C C:N:N C:NC CC:N CC=O CCC CCF CCN CNC FCF N:C:N NC=O C:C:C:C C:C:CC C:C:CF C:CCC C:N:C:N C:N:CC C:N:N:C C:NCC CC:CF CC:N:N CC:NC CCC=O CCCC CCCN CCNC CN:C:N CNC=O FC:CF FCC:N N:C:N:N N:CCN NCCN C:C:C:C:C C:C:C:CC C:C:C:CF C:C:CCC C:CCCC C:CCCN C:N:CCF C:N:CCN C:N:N:C:N C:N:N:CC C:NCCN CC:C:CF CC:N:C:N CC:N:CC CC:NCC CCC:CF CCCC=O CCCCC CCCCN CCCNC CCN:C:N CCNC=O CCNCC CN:C:N:N CN:CCF CN:CCN CNCC:N CNCCN FC:C:CF FCC:N:N N:N:CCN NCCC=O NCCCN C:C:C:C:C:C C:C:C:C:CC C:C:C:C:CF C:C:C:CCC C:C:CCCC C:C:CCCN C:CCCCC C:N:C:N:N:C C:N:CCNC C:N:N:C:NC C:N:N:CCF C:N:N:CCN C:NCCNC CC:C:C:CF CC:N:CCF CC:N:CCN CC:N:N:C:N CC:N:N:CC CC:NCCN CCC:C:CF CCCC:CF CCCCC=O CCCCCN CCCCNC CCCNCC CCN:C:N:N CCN:CCF CCN:CCN CCNCC:N CCNCCN CN:CCNC CNCC:N:N CNCCCN FC:C:C:CF FC:CCCN FCC:N:C:N N:C:N:CCN N:C:NCCN N:CCNC=O NCCNC=O C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:C:CF C:C:C:C:CCC C:C:C:CCCC C:C:C:CCCN C:C:CCCCC C:CCCCC=O C:CCCCCN C:N:CCNC=O C:N:CCNCC C:N:N:C:NCC C:N:N:CCNC C:NCCNC=O C:NCCNCC CC:C:C:C:CF CC:N:C:N:N:C CC:N:CCNC CC:N:N:C:NC CC:N:N:CCF CC:N:N:CCN CC:NCCNC CCC:C:C:CF CCCC:C:CF CCCCC:CF CCCCCNC CCCCNCC CCCNCC:N CCCNCCN CCN:CCNC CCNCC:N:N CCNCC:NC CCNCCCN CN:C:N:N:C:N CN:CCNC=O CNCC:N:C:N CNCCN:C:N FC:C:C:C:CF FC:C:CCCN FCC:N:CCN FCC:N:N:C:N FCC:NCCN N:C:N:N:CCN N:CCNCCN N:N:C:NCCN N:N:CCNC=O C:C:C:C:C:CCC C:C:C:C:CCCC C:C:C:C:CCCN C:C:C:CCCCC C:C:CCCCC=O C:C:CCCCCN C:CCCCCNC C:N:CCNCCC C:N:CCNCCN C:N:N:C:NCCN C:N:N:CCNC=O C:N:N:CCNCC C:NCCNCC:N C:NCCNCCC CC:C:C:C:C:C:C CC:C:C:C:C:CF CC:N:CCNC=O CC:N:CCNCC CC:N:N:C:NCC CC:N:N:CCNC CC:NCCNC=O CC:NCCNCC CCC:C:C:C:CF CCCC:C:C:CF CCCCC:C:CF CCCCCNCC CCCCNCC:N CCCCNCCN CCCNCC:N:N CCCNCC:NC CCN:C:N:N:C:N CCN:CCNC=O CCN:CCNCC CCNCC:N:C:N CCNCCN:C:N CN:C:N:N:CCF CN:C:N:N:CCN CNCC:N:CCF CNCC:N:N:C:N CNCC:NCCN CNCCN:C:N:N CNCCN:CCF FC:C:C:C:C:C:C FC:C:C:C:C:CF FC:C:C:CCCN FC:CCCCC=O FC:CCCCCN FCC:N:C:N:N:C FCC:N:N:CCN N:C:N:CCNC=O N:C:NCCNC=O N:C:NCCNCC N:CCNCCCN N:N:CCNCCN NCC:N:C:N:N:C NCCCNCCN;16 6 5 1 6 4 1 7 6 5 1 6 2 6 1 2 2 4 1 3 3 6 3 3 2 1 6 2 6 2 2 2 1 2 1 2 2 1 2 3 6 2 2 1 6 2 2 1 6 2 6 2 2 2 3 1 1 2 2 1 2 1 2 1 1 1 1 2 2 2 3 2 3 1 4 2 1 3 1 1 1 1 2 6 2 2 2 2 1 2 1 3 1 3 2 3 1 2 1 1 1 1 1 1 2 2 2 3 1 3 1 1 2 2 2 1 3 1 2 2 1 1 1 3 2 2 2 2 2 2 1 2 1 2 2 3 1 2 2 2 3 1 2 2 1 1 2 2 2 1 1 2 1 2 1 1 2 3 1 1 3 3 3 1 1 2 1 1 2 2 2 2 2 4 1 1 1 1 2 1 2 1 1 1 2 2 2 1 1 1 2 1 2 2 1 1 1 1 1 1 2 2 3 1 6 2 1 3 6 3 1 2 1 1 3 3 1 2 1 2 1 1 1 $$$$ Doxibetasol NPC 12051113412D 29 32 0 0 0 0 999 V2000 -1.5042 -1.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5042 -2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7921 -2.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7921 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0801 -1.6958 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0791 -2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6320 -2.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3465 -2.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6299 -1.2801 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3451 -1.6986 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3530 -0.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6307 -0.4538 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0682 -0.4627 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0580 -1.2917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3325 -0.8949 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8558 -0.2215 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2208 -2.9292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0875 -0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0875 -0.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3375 -0.8708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8212 0.2726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1545 -0.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8483 0.6059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6250 -2.1042 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 -2.1167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8171 1.0976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5337 -0.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8394 -1.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 2 3 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 2 17 2 0 0 0 0 8 10 1 0 0 0 0 5 18 1 1 0 0 0 9 10 1 0 0 0 0 12 19 1 1 0 0 0 3 6 2 0 0 0 0 10 20 1 1 0 0 0 5 4 1 0 0 0 0 13 21 1 1 0 0 0 5 6 1 0 0 0 0 16 22 1 1 0 0 0 15 23 1 1 0 0 0 9 12 1 0 0 0 0 16 24 1 6 0 0 0 10 14 1 0 0 0 0 9 25 1 6 0 0 0 13 11 1 0 0 0 0 14 26 1 6 0 0 0 11 12 1 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 14 29 1 0 0 0 0 13 14 1 0 0 0 0 16 13 1 0 0 0 0 29 15 1 0 0 0 0 16 15 1 0 0 0 0 M END > <Name> Doxibetasol > <MolecularFormula> C22H29FO4 > <MolecularWeight> 376.46 > <ExactMass> 376.2050 > <HeavyAtoms> 27 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 370.39 > <RotatableBonds> 1 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 4 > <SLogP> 3.78 > <SMR> 100.07 > <TPSA> 74.60 > <Fsp3Carbons> 0.73 > <Sp3Carbons> 16 > <MolecularComplexity> 46 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;83;NumericalValues;IDsAndValuesString;C F O C=C C=O CC CF CO C=CC CC=O CCC CCF CCO C=CC=O C=CCC CC=CC CCC=O CCCC CCCF CCCO FCCO O=CCO C=CCC=C C=CCCC C=CCCF CC=CC=O CC=CCC CCCC=O CCCCC CCCCF CCCCO C=CCC=CC C=CCCCC C=CCCCO CC=CCCC CC=CCCF CCC=CC=O CCC=CCC CCCCC=O CCCCCC CCCCCF CCCCCO OCCCCO C=CCC=CC=O C=CCC=CCC C=CCCCCC C=CCCCCF CC=CCCCC CC=CCCCO CCC=CCCC CCC=CCCF CCCC=CC=O CCCCCC=O CCCCCCC CCCCCCF CCCCCCO FCCC=CC=O FCCCCCO O=CCCCCO OCCCCCC C=CCC=CCCC C=CCC=CCCF C=CCCCCCC C=CCCCCCO CC=CCC=CCC CC=CCCCCC CC=CCCCCF CCC=CCC=CC CCC=CCCCC CCC=CCCCO CCCCC=CC=O CCCCCCC=O CCCCCCCC CCCCCCCF CCCCCCCO FCCCCCC=O FCCCCCCC FCCCCCCO O=CC=CCC=CC O=CC=CCCCO O=CCCCCCC OCCCCCCC OCCCCCCO;22 1 4 2 2 23 1 2 5 4 35 3 5 2 9 3 2 49 6 9 1 1 2 6 2 3 10 5 64 5 12 1 9 2 6 2 7 6 4 70 9 13 1 1 4 12 1 9 2 6 2 6 5 93 9 21 2 2 1 1 3 1 24 1 3 12 1 2 9 2 9 10 111 11 20 2 3 2 1 2 1 3 1 $$$$ Fazadinium NPC 12051113412D 34 39 0 0 0 0 999 V2000 -0.8556 -2.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1105 -2.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6256 -1.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1994 -1.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6119 -2.1054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4369 -2.1054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8494 -1.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4369 -0.6765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6119 -0.6765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1105 -0.7235 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.8556 0.0611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0486 0.2326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2064 1.0173 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.9910 1.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9910 2.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6584 2.5821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2064 2.3521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1292 3.1058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9497 3.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4346 2.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0990 1.7709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2786 1.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6584 0.7873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5722 -0.0332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2396 -0.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9933 -0.1826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0795 0.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4121 1.1228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8951 -0.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6096 -0.5659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3241 -0.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3241 -1.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6096 -2.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8951 -1.8034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 3 10 1 0 0 0 0 11 10 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 13 22 2 0 0 0 0 17 22 1 0 0 0 0 14 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 23 28 2 0 0 0 0 10 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 2 34 1 0 0 0 0 29 34 1 0 0 0 0 M CHG 2 10 1 13 1 M END > <Name> Fazadinium > <MolecularFormula> C28H24N6+2 > <MolecularWeight> 444.53 > <ExactMass> 444.2062 > <HeavyAtoms> 34 > <Rings> 6 > <AromaticRings> 4 > <MolecularVolume> 404.24 > <RotatableBonds> 4 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 6 > <SLogP> 6.77 > <SMR> 138.25 > <TPSA> 42.34 > <Fsp3Carbons> 0.07 > <Sp3Carbons> 2 > <MolecularComplexity> 49 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;252;NumericalValues;IDsAndValuesString;C N C:C C:N C=C CC CN N=N NN C:C:C C:C:N C:CC C:N:C C:NC C:NN C=CC C=CN CC:N N:C:N N=NN C:C:C:C C:C:CC C:C:N:C C:C:NC C:C:NN C:CC:C C:CC:N C:N:C:N C:N:CC C:NC=C C:NN=N C=CC:N C=CC=C CC:C:N CC:CC CC:NC CC:NN CC=CC CC=CN CN:C:N N:C:C:N N:C:NN NN=NN C:C:C:C:C C:C:C:CC C:C:CC:C C:C:CC:N C:C:N:C:N C:C:N:CC C:C:NC=C C:C:NN=N C:CC:C:N C:CC:CC C:CC:N:C C:CC:NN C:N:C:CC C:N:C:NC C:N:C:NN C:N:CC=C C:NC=CC C:NN=NN C=CC:NC C=CC:NN C=CC=CC C=CC=CN C=CN:C:N C=CN:CC CC:C:NC CC:C:NN CC:N:C:N CC:N:CC CC:NN=N CC=CC:N CN:C:C:N CN:C:NN N:C:C:NN N:C:NN=N C:C:C:C:C:C C:C:C:C:CC C:C:C:CC:C C:C:C:CC:N C:C:CC:C:N C:C:CC:CC C:C:CC:N:C C:C:CC:NN C:C:N:C:N:C C:C:N:C:NC C:C:N:C:NN C:C:N:CC=C C:C:NC=CC C:C:NN=NN C:CC:C:N:C C:CC:C:NC C:CC:N:C:N C:CC:N:CC C:CC:NN=N C:N:C:N:CC C:N:C:NC=C C:N:C:NN=N C:N:CC=CC C:NC=CC=C C:NN=NN:C C=CC:N:CC C=CC:NN=N C=CC=CC:N C=CN:C:C:N C=CN:C:CC C=CN:C:NN CC:C:N:C:N CC:C:N:CC CC:C:NN=N CC:N:C:C:N CC:N:C:NC CC:N:C:NN CC:NC=CC CC:NN=NN CC=CC:NN CC=CN:C:N CN:C:C:NN CN:C:NN=N N:C:C:NN=N N:C:NN=NN C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:CC:C C:C:C:C:CC:N C:C:C:CC:C:N C:C:C:CC:CC C:C:C:CC:N:C C:C:C:CC:NN C:C:CC:C:N:C C:C:CC:C:NC C:C:CC:N:C:N C:C:CC:N:CC C:C:CC:NN=N C:C:N:C:NC=C C:C:N:C:NN=N C:C:N:CC=CC C:C:NC=CC=C C:C:NN=NN:C C:CC:C:N:C:N C:CC:C:N:CC C:CC:C:NC=C C:CC:N:C:N:C C:CC:N:C:NC C:CC:N:CC=C C:CC:NN=NN C:N:C:NC=CC C:N:C:NN=NN C:N:CC=CC=C C:NC=CC=CC C:NN=NN:C:N C:NN=NN:CC C=CC:N:C:C:N C=CC:N:C:CC C=CC:NN=NN C=CC=CC:NN C=CC=CN:C:N C=CC=CN:CC C=CN:C:C:NN C=CN:C:N:CC C=CN:C:NN=N CC:C:N:C:N:C CC:C:N:C:NC CC:C:N:C:NN CC:C:NC=CC CC:C:NN=NN CC:N:C:C:N:C CC:N:C:C:NC CC:N:C:C:NN CC:N:C:N:CC CC:N:C:NN=N CC:N:CC=CC CC=CC:NN=N CC=CN:C:C:N CC=CN:C:NN CN:C:C:N:C:N CN:C:C:NN=N CN:C:NN=NN N:C:C:NN=NN N:CC=CC=CN NN:C:C:N:C:N C:C:C:C:C:CC:C C:C:C:C:C:CC:N C:C:C:C:CC:C:N C:C:C:C:CC:CC C:C:C:C:CC:N:C C:C:C:C:CC:NN C:C:C:CC:C:N:C C:C:C:CC:C:NC C:C:C:CC:N:C:N C:C:C:CC:N:CC C:C:C:CC:NN=N C:C:CC:C:N:C:N C:C:CC:C:N:CC C:C:CC:C:NC=C C:C:CC:N:C:N:C C:C:CC:N:C:NC C:C:CC:N:CC=C C:C:CC:NN=NN C:C:N:C:NC=CC C:C:N:C:NN=NN C:C:N:CC=CC=C C:C:NN=NN:C:C C:C:NN=NN:C:N C:C:NN=NN:CC C:CC:C:N:C:N:C C:CC:C:N:C:NN C:CC:C:N:CC=C C:CC:C:NC=CC C:CC:N:C:N:CC C:CC:N:C:NC=C C:CC:N:CC=CC C:CC:NN=NN:C C:N:C:NC=CC=C C:N:C:NN=NN:C C:N:CC=CC=CN C:NC=CC=CC:N C:NN=NN:C:C:N C:NN=NN:C:CC C:NN=NN:C:NC C:NN=NN:CC=C C=CC:N:C:C:N:C C=CC:N:C:C:NC C=CC:N:C:C:NN C=CC=CC:N:CC C=CC=CC:NN=N C=CC=CN:C:C:N C=CC=CN:C:CC C=CC=CN:C:NN C=CN:C:C:N:C:N C=CN:C:C:N:CC C=CN:C:C:NN=N C=CN:C:N:C:CC C=CN:C:NN=NN CC:C:C:C:C:C:C CC:C:N:C:NN=N CC:C:N:CC=CC CC:N:C:C:NN=N CC:N:C:NC=CC CC:N:C:NN=NN CC:NN=NN:C:N CC:NN=NN:CC CC=CC:N:C:C:N CC=CC:NN=NN CC=CN:C:C:NN CC=CN:C:NN=N CN:C:C:NN=NN N:C:NC=CC=CC N:C:NN=NN:C:N N=NN:C:C:N:C:N NC=CC=CC:NN;28 6 14 8 4 8 2 1 2 12 4 8 4 4 4 6 2 8 2 2 12 4 4 2 2 4 4 4 8 4 4 4 2 4 2 4 4 2 2 2 2 2 1 12 4 4 4 2 4 2 2 4 4 4 4 4 2 2 4 4 4 2 2 2 2 2 4 2 2 4 4 4 4 2 2 2 2 2 4 4 4 4 4 4 4 2 2 2 4 2 2 4 4 4 4 4 2 2 2 4 3 4 4 2 3 2 2 2 2 4 2 2 2 2 2 4 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 2 2 4 2 4 2 4 4 2 4 4 4 2 2 4 2 4 8 2 4 2 2 1 2 2 2 2 4 2 2 2 2 2 2 2 2 2 4 2 2 2 2 2 2 2 1 2 2 2 4 4 4 4 4 4 4 4 4 2 4 4 2 4 4 4 2 2 4 1 2 4 4 4 4 4 4 4 4 8 1 4 3 2 4 4 4 4 2 2 2 4 2 2 2 1 2 2 2 2 2 2 2 4 2 2 2 4 4 2 2 2 2 2 2 1 2 1 $$$$ Protokylol NPC 12051113412D 24 26 0 0 0 0 999 V2000 -0.4771 0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4771 -0.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1916 -0.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9061 -0.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9061 0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6205 0.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3350 0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1196 0.7534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6045 0.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1196 -0.5815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3350 -0.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6205 -0.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2374 -0.7391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9518 -0.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6663 -0.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6663 -1.5641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3808 -0.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0952 -0.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8097 -0.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8097 0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5242 0.9109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0952 0.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0952 1.7359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3808 0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 11 2 0 0 0 0 11 12 1 0 0 0 0 4 12 2 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 17 24 2 0 0 0 0 M END > <Name> Protokylol > <MolecularFormula> C18H21NO5 > <MolecularWeight> 331.36 > <ExactMass> 331.1420 > <HeavyAtoms> 24 > <Rings> 3 > <AromaticRings> 2 > <MolecularVolume> 300.19 > <RotatableBonds> 6 > <HydrogenBondDonors> 4 > <HydrogenBondAcceptors> 6 > <SLogP> 2.65 > <SMR> 89.47 > <TPSA> 95.32 > <Fsp3Carbons> 0.33 > <Sp3Carbons> 6 > <MolecularComplexity> 56 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;108;NumericalValues;IDsAndValuesString;C N O C:C CC CN CO C:C:C C:CC C:CO CCC CCN CCO CNC COC OCO C:C:C:C C:C:CC C:C:CO C:CCC C:CCO C:COC CCCC CCCN CCNC COCO NCCO OC:CO C:C:C:C:C C:C:C:CC C:C:C:CO C:C:CCC C:C:CCO C:C:COC C:CCCC C:CCCN C:COCO CC:C:CO CCCNC CCNCC CNCCO C:C:C:C:C:C C:C:C:C:CC C:C:C:C:CO C:C:C:CCC C:C:C:CCO C:C:C:COC C:C:CCCC C:C:CCCN C:C:COCO C:CCCNC C:COCOC CC:C:C:CO CC:C:COC CCC:C:CO CCCNCC CCNCCO OC:C:CCO C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:C:CO C:C:C:C:CCC C:C:C:C:CCO C:C:C:C:COC C:C:C:CCCC C:C:C:CCCN C:C:C:COCO C:C:CCCNC C:C:COCOC C:CCCNCC C:COCOC:C CC:C:C:C:CO CC:C:C:COC CC:C:COCO CCC:C:C:CO CCC:C:COC CCCC:C:CO CCCNCCC CCCNCCO NCCC:C:CO OC:C:C:CCO C:C:C:C:C:CCC C:C:C:C:C:CCO C:C:C:C:C:COC C:C:C:C:CCCC C:C:C:C:CCCN C:C:C:C:COCO C:C:C:CCCNC C:C:C:COCOC C:C:CCCNCC C:C:COCOC:C C:CCCNCCC C:CCCNCCO CC:C:C:C:C:C:C CC:C:C:C:COC CC:C:C:COCO CC:C:COCOC CCC:C:C:C:CO CCC:C:C:COC CCC:C:COCO CCCC:C:C:CO CCCC:C:COC CNCCC:C:CO COC:C:CCCN NCCC:C:C:CO OC:C:C:C:C:C:C OC:C:C:C:C:CO OC:C:C:C:CCO;18 1 5 12 5 2 7 12 4 8 3 3 2 1 2 1 12 4 8 4 2 4 1 2 3 2 1 2 12 4 8 4 2 4 2 4 3 2 2 2 1 2 4 8 4 2 4 2 4 3 4 2 4 1 2 3 2 1 2 2 4 4 2 4 2 4 3 4 3 6 1 2 2 1 4 1 1 1 1 2 2 2 1 2 2 4 3 4 3 6 2 4 2 2 1 1 1 2 2 1 2 1 2 1 4 4 2 1 $$$$ Methylprednisolone aceponate NPC 12051113412D 38 41 0 0 0 0 999 V2000 -1.2722 -1.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2734 -2.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5586 -2.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5604 -1.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1545 -1.4658 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1538 -2.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8670 -2.7084 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5855 -2.2977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8638 -1.0506 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5823 -1.4717 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5936 0.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8699 -0.2264 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3033 -0.2349 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2961 -1.0568 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0829 -1.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -0.6595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0935 0.0134 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9882 -2.7101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1676 -0.6409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2934 0.4278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5917 -0.6468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3238 0.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4573 -3.2848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2330 -3.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8762 -1.8755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3220 -1.8814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3500 0.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9193 0.0036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1577 0.9598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8006 1.4071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4160 1.7433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3234 -0.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1483 -0.7254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9025 -1.4252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5524 -1.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2237 1.9114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7731 1.2960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4819 2.6950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 0 2 18 2 0 0 0 0 8 10 1 0 0 0 0 5 19 1 1 0 0 0 9 10 1 0 0 0 0 12 20 1 1 0 0 0 5 4 1 0 0 0 0 10 21 1 1 0 0 0 4 1 2 0 0 0 0 13 22 1 1 0 0 0 5 6 1 0 0 0 0 7 23 1 1 0 0 0 7 24 1 6 0 0 0 9 12 1 0 0 0 0 9 25 1 6 0 0 0 10 14 1 0 0 0 0 14 26 1 6 0 0 0 13 11 1 0 0 0 0 17 27 1 0 0 0 0 11 12 1 0 0 0 0 17 28 1 6 0 0 0 13 14 1 0 0 0 0 27 29 1 0 0 0 0 2 3 1 0 0 0 0 27 30 2 0 0 0 0 3 6 2 0 0 0 0 29 31 1 0 0 0 0 1 2 1 0 0 0 0 28 32 1 0 0 0 0 5 9 1 0 0 0 0 32 33 1 0 0 0 0 6 7 1 0 0 0 0 32 34 2 0 0 0 0 14 15 1 0 0 0 0 33 35 1 0 0 0 0 15 16 1 0 0 0 0 31 36 1 0 0 0 0 16 17 1 0 0 0 0 36 37 2 0 0 0 0 17 13 1 0 0 0 0 36 38 1 0 0 0 0 M END > <Name> Methylprednisolone aceponate > <MolecularFormula> C27H36O7 > <MolecularWeight> 472.57 > <ExactMass> 472.2461 > <HeavyAtoms> 34 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 471.91 > <RotatableBonds> 7 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 7 > <SLogP> 4.19 > <SMR> 124.82 > <TPSA> 106.97 > <Fsp3Carbons> 0.70 > <Sp3Carbons> 19 > <MolecularComplexity> 47 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;97;NumericalValues;IDsAndValuesString;C O C=C C=O CC CO C=CC CC=O CCC CCO COC O=CO C=CC=O C=CCC CC=CC CCC=O CCCC CCCO CCOC COC=O O=CCO C=CCC=C C=CCCC CC=CC=O CC=CCC CCCC=O CCCCC CCCCO CCCOC CCOC=O CCOCC COCC=O OCCCO C=CCC=CC C=CCCCC C=CCCCO CC=CCCC CCC=CC=O CCC=CCC CCCCC=O CCCCCC CCCCCO CCCCOC CCCOC=O CCCOCC CCOCC=O COCCCO O=CCOC=O OCCCCO C=CCC=CC=O C=CCC=CCC C=CCCCCC CC=CCCCC CC=CCCCO CCC=CCCC CCCC=CC=O CCCCCC=O CCCCCCC CCCCCCO CCCCCOC CCCCOC=O CCCCOCC CCCOCC=O CCCOCCC CCOCCCO COCCCCO COCCCOC O=CCCCCO O=COCCCO OCCCCCC C=CCC=CCCC C=CCCCCCC C=CCCCCCO CC=CCC=CCC CC=CCCCCC CCC=CCC=CC CCC=CCCCC CCC=CCCCO CCCCC=CC=O CCCCCCC=O CCCCCCCC CCCCCCCO CCCCCCOC CCCCCOC=O CCCCCOCC CCCCOCCC CCCOCCCO CCOCCCCO CCOCCCOC COCCCCCC COCCCOC=O O=CC=CCC=CC O=CC=CCCCO O=CCCCCCC O=COCCCCO OCCCCCCC OCCCCCCO;27 7 2 4 26 5 5 6 36 8 2 2 2 10 3 3 48 10 6 2 2 2 6 3 11 4 63 14 7 4 4 2 1 1 10 2 6 8 7 4 69 17 6 6 9 2 2 2 1 1 5 12 10 2 6 6 5 94 25 9 6 6 1 5 2 1 1 1 2 1 3 26 1 3 12 2 10 2 10 9 108 26 13 9 9 4 1 1 2 1 2 1 2 1 1 1 2 $$$$ Raclopride NPC 12051113412D 22 23 0 0 0 0 999 V2000 1.1156 0.0998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1156 -0.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8213 0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3859 0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7834 -1.0947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3859 -1.0809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5511 0.1514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8350 1.3976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3232 0.1514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3859 1.4354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5511 -0.6712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7834 -1.9414 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3859 -1.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2808 0.5507 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0427 0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7483 0.1514 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5194 0.4991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8482 -0.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0702 -0.1101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6916 1.2977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6572 -0.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4764 1.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 9 15 1 0 0 0 0 16 15 1 6 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 7 11 2 0 0 0 0 19 21 1 0 0 0 0 M END > <Name> Raclopride > <MolecularFormula> C15H20Cl2N2O3 > <MolecularWeight> 347.24 > <ExactMass> 346.0851 > <HeavyAtoms> 22 > <Rings> 2 > <AromaticRings> 1 > <MolecularVolume> 300.67 > <RotatableBonds> 5 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 5 > <SLogP> 4.06 > <SMR> 89.26 > <TPSA> 61.80 > <Fsp3Carbons> 0.53 > <Sp3Carbons> 8 > <MolecularComplexity> 66 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;131;NumericalValues;IDsAndValuesString;C Cl N O C:C C=O CC CCl CN CO C:C:C C:CC C:CCl C:CO CC=O CCC CCN CNC COC NC=O C:C:C:C C:C:CC C:C:CCl C:C:CO C:CC=O C:CCN C:COC CC:CO CCCC CCCN CCNC CNC=O ClC:CO NCCN C:C:C:C:C C:C:C:CC C:C:C:CCl C:C:C:CO C:C:CC=O C:C:CCN C:C:COC C:CCNC CC:C:CCl CC:COC CCCCC CCCCN CCCNC CCNC=O CCNCC CNCCN COC:CCl ClC:C:CCl NCC:CO O=CC:CO OC:C:CO C:C:C:C:C:C C:C:C:C:CC C:C:C:C:CCl C:C:C:C:CO C:C:C:CC=O C:C:C:CCN C:C:C:COC C:C:CCNC C:CCNCC CCCCCN CCCCNC CCCNC=O CCCNCC CCNCCN CNCC:CO CNCCNC COC:C:CO COC:CC=O COC:CCN ClC:C:C:CO ClC:C:CC=O ClC:C:CCN NCCNC=O C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:C:CCl C:C:C:C:C:CO C:C:C:C:CC=O C:C:C:C:CCN C:C:C:C:COC C:C:C:CCNC C:C:CCNCC C:CCNCCC C:CCNCCN CC:C:C:C:CCl CCCCCNC CCCCNC=O CCCCNCC CCNCC:CO CCNCCNC CNCC:C:CCl CNCC:COC CNCCCCN CNCCNC=O COC:C:C:CCl ClC:C:C:C:CCl NCCCCCN OC:C:C:C:CO C:C:C:C:C:CC=O C:C:C:C:C:CCN C:C:C:C:C:COC C:C:C:C:CCNC C:C:C:CCNCC C:C:CCNCCC C:C:CCNCCN C:CCNCCCC C:CCNCCNC CC:C:C:C:C:C:C CC:C:C:C:C:CO CCCCCNC=O CCCCCNCC CCCNCC:CO CCNCC:C:CCl CCNCC:COC CCNCCCCN CCNCCNC=O CCNCCNCC CNCCCCCN COC:C:C:C:CO ClC:C:C:C:C:C:C ClC:C:C:C:C:CO ClC:C:C:C:CC=O ClC:C:C:C:CCN NCCCCCNC NCCNCC:CO OC:C:C:C:C:C:C;15 2 2 3 6 1 6 2 5 3 6 2 4 4 1 3 6 4 1 1 6 2 4 4 2 2 2 2 2 3 10 1 2 1 6 2 4 4 2 2 2 2 2 1 1 2 3 1 5 3 1 1 2 2 1 1 2 4 4 2 2 2 2 2 2 3 1 3 3 2 2 1 1 1 4 2 2 1 1 1 2 2 2 2 2 2 2 2 2 2 3 1 2 2 4 2 1 1 2 2 1 1 1 1 1 1 2 2 2 2 2 4 1 2 1 2 2 2 1 1 2 2 1 1 2 2 2 2 2 2 2 $$$$ Clotixamide NPC 12051113412D 30 33 0 0 0 0 999 V2000 -1.3813 -1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0958 -1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6668 -1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3813 -0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0958 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8103 -1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6668 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0476 -1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6668 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3813 -2.7225 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8103 -2.7225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5247 -1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0476 -2.7225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7621 -1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6668 0.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5247 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2392 -1.0725 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7621 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0476 1.4025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7621 0.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0476 2.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7621 2.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 2.2275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1910 2.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9055 2.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 2.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3345 2.2275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 3.4650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0489 2.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 15 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 1 0 0 0 0 7 10 1 0 0 0 0 12 16 2 0 0 0 0 14 18 1 0 0 0 0 23 24 1 0 0 0 0 M END > <Name> Clotixamide > <MolecularFormula> C24H28ClN3OS > <MolecularWeight> 442.02 > <ExactMass> 441.1642 > <HeavyAtoms> 30 > <Rings> 4 > <AromaticRings> 2 > <MolecularVolume> 406.91 > <RotatableBonds> 6 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 4 > <SLogP> 6.09 > <SMR> 128.22 > <TPSA> 35.58 > <Fsp3Carbons> 0.38 > <Sp3Carbons> 9 > <MolecularComplexity> 66 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;155;NumericalValues;IDsAndValuesString;C Cl N O S C:C C=C C=O CC CCl CN CS C:C:C C:CC C:CCl C:CS C=CC CC=O CCC CCN CNC CSC NC=O C:C:C:C C:C:CC C:C:CCl C:C:CS C:CC=C C:CCC C:CSC C=CCC CC:CS CC=CC CCC=O CCCN CCNC CNC=O NCCN C:C:C:C:C C:C:C:CC C:C:C:CCl C:C:C:CS C:C:CC=C C:C:CCC C:C:CSC C:CC=CC C:CCC:C C:CSC:C C=CC:CS C=CCCN CC:C:CCl CC:CSC CC=CCC CCC:CS CCCNC CCNCC CNCCN NCCC=O NCCCN C:C:C:C:C:C C:C:C:C:CC C:C:C:C:CCl C:C:C:C:CS C:C:C:CC=C C:C:C:CCC C:C:C:CSC C:C:CC=CC C:C:CCC:C C:C:CSC:C C:CC=CCC C:CCC:CS C:CSC:CC C=CC:C:CCl C=CC:CSC C=CCCNC CC=CC:CS CC=CCCN CCC:C:CCl CCCNCC CCNCCN CNCCC=O CNCCCN CNCCNC ClC:C:C:CS C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:C:CCl C:C:C:C:C:CS C:C:C:C:CC=C C:C:C:C:CCC C:C:C:C:CSC C:C:C:CC=CC C:C:C:CCC:C C:C:C:CSC:C C:C:CC=CCC C:C:CCC:C:C C:C:CCC:CS C:C:CSC:C:C C:C:CSC:CC C:CC=CCCN C:CCC:C:CCl C:CCC:CSC C:CSC:CC=C C:CSC:CCC C=CCCNCC CC:C:C:C:CCl CC=CC:C:CCl CC=CC:CSC CC=CCCNC CCC=CC:CS CCCNCCN CCNCCC=O CCNCCCN CCNCCNC CNCCCNC CSC:C:C:CCl C:C:C:C:C:CC=C C:C:C:C:C:CCC C:C:C:C:C:CSC C:C:C:C:CC=CC C:C:C:C:CCC:C C:C:C:C:CSC:C C:C:C:CC=CCC C:C:C:CCC:C:C C:C:C:CCC:CS C:C:C:CSC:C:C C:C:C:CSC:CC C:C:CC=CCCN C:C:CCC:C:CCl C:C:CCC:CSC C:C:CSC:CC=C C:C:CSC:CCC C:CC=CCCNC C:CCC:CSC:C C:CSC:C:C:CCl C:CSC:CC=CC C=CC:C:C:C:CCl C=CC:CSC:CC C=CCCNCCN CC:C:C:C:C:C:C CC:C:C:C:C:CS CC=CCCNCC CCC:C:C:C:CCl CCC=CC:C:CCl CCC=CC:CSC CCCNCCNC CCNCCCNC CCNCCNCC CNCCNCCN ClC:C:C:C:C:C:C ClC:C:CCC:CS NCCC=CC:CS NCCCNCCN NCCNCCC=O SC:C:C:C:C:C:C;24 1 3 1 1 12 1 1 8 1 8 2 12 4 2 4 3 1 3 7 7 1 1 12 4 2 4 4 4 4 1 2 2 1 3 13 1 2 12 4 2 4 4 4 4 4 4 4 2 1 1 2 2 2 5 6 8 1 1 2 4 2 4 4 4 4 4 8 8 4 2 3 1 2 2 2 2 1 4 5 2 3 6 2 2 2 1 2 4 4 4 4 8 8 4 4 2 4 4 4 2 1 3 2 2 1 1 2 4 2 4 2 2 11 2 2 2 2 2 4 8 8 4 8 2 8 4 4 2 2 4 4 8 2 4 3 1 1 2 2 2 4 1 1 2 8 2 4 2 1 1 2 2 2 2 $$$$ Rapacuronium NPC 12051113412D 43 48 0 0 1 0 999 V2000 3.8077 -2.9558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0007 -2.7843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7458 -1.9997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2978 -1.3866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9388 -1.8281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6839 -1.0435 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1688 -0.3761 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6839 0.2914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8992 0.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1848 0.4489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1848 1.2739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5297 1.6864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2442 1.2739 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9587 1.6864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6731 1.2739 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3876 1.6864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3876 2.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6731 2.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1021 2.9239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6731 0.4489 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9587 0.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2442 0.4489 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2442 -0.3761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5297 0.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5297 -0.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1848 -1.2011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8992 -0.7886 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8405 -1.6115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3876 0.0364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1021 0.4489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8165 0.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8165 -0.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1021 -1.2011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3876 -0.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9938 -0.3761 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.5813 0.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8668 0.7509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8668 1.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4063 -1.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2313 -1.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6438 -0.3761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2313 0.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4063 0.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 6 5 1 1 0 0 0 6 7 1 0 0 0 0 7 8 1 1 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 1 0 0 0 14 15 1 0 0 0 0 15 16 1 1 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 15 20 1 0 0 0 0 20 21 1 1 0 0 0 21 22 1 0 0 0 0 13 22 1 0 0 0 0 22 23 1 1 0 0 0 22 24 1 0 0 0 0 10 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 6 27 1 0 0 0 0 9 27 1 0 0 0 0 27 28 1 6 0 0 0 20 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 29 34 1 0 0 0 0 7 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 35 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 35 43 1 0 0 0 0 M CHG 1 35 1 M END > <Name> Rapacuronium > <MolecularFormula> C37H61N2O4+ > <MolecularWeight> 597.89 > <ExactMass> 597.4631 > <HeavyAtoms> 43 > <Rings> 6 > <AromaticRings> 0 > <MolecularVolume> 625.06 > <RotatableBonds> 9 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 6 > <SLogP> 9.48 > <SMR> 174.63 > <TPSA> 55.84 > <Fsp3Carbons> 0.89 > <Sp3Carbons> 33 > <MolecularComplexity> 58 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;94;NumericalValues;IDsAndValuesString;C N O C=C C=O CC CN CO C=CC CC=O CCC CCN CCO CNC COC O=CO C=CCN CCC=O CCCC CCCN CCCO CCNC CCOC COC=O NCCO C=CCNC CCCCC CCCCN CCCCO CCCNC CCCOC CCNCC CCOC=O CCOCC CNCCO COCCN C=CCNCC CCCCCC CCCCCN CCCCCO CCCCNC CCCCOC CCCNCC CCCOC=O CCCOCC CCNCCO CCOCCN CNCCOC NCCOC=O C=CCNCCC C=CCNCCO CCCCCCC CCCCCCN CCCCCCO CCCCCNC CCCCCOC CCCCNCC CCCCOC=O CCCCOCC CCCNCCC CCCNCCO CCCOCCC CCCOCCN CCNCCOC CCOCCNC CNCCOC=O NCCCCCC NCCCCCO OCCCCCC C=CCNCCCC C=CCNCCOC CCCCCCCC CCCCCCCN CCCCCCCO CCCCCCNC CCCCCCOC CCCCCNCC CCCCCOC=O CCCCCOCC CCCCNCCC CCCCNCCO CCCCOCCC CCCNCCOC CCCOCCNC CCNCCOC=O CCNCCOCC CNCCCCCC CNCCCCCN CNCCCCCO COCCCCCC COCCCCCN NCCCCCCC NCCCCCCO OCCCCCCC;37 2 4 1 2 34 7 4 1 2 42 9 6 9 2 2 1 1 56 8 7 23 6 2 2 3 70 13 7 20 7 14 4 4 5 2 4 76 15 12 29 7 20 6 8 5 2 5 2 4 1 100 15 12 38 12 33 7 7 8 4 4 1 5 5 5 1 1 5 7 1 129 19 20 37 12 38 12 12 26 4 4 4 3 5 5 3 3 3 5 1 1 1 3 $$$$ Atropine n-oxide NPC 12051113412D 22 24 0 0 1 0 999 V2000 0.8111 0.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4999 -0.1173 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.3203 -0.0281 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.0605 -0.5572 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7400 -1.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1197 -1.6427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6396 -0.9304 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6113 -0.9304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1275 -1.3591 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9893 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5393 -2.0740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1261 -2.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3011 -2.7872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5379 -3.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3629 -3.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7747 -4.2186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1247 -4.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5365 -4.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1233 -5.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2983 -5.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8865 -4.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2997 -4.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 1 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 6 0 0 0 9 11 1 1 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 M CHG 2 2 1 3 -1 M END > <Name> Atropine n-oxide > <MolecularFormula> C17H23NO4 > <MolecularWeight> 305.37 > <ExactMass> 305.1627 > <HeavyAtoms> 22 > <Rings> 3 > <AromaticRings> 1 > <MolecularVolume> 290.28 > <RotatableBonds> 5 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 5 > <SLogP> 3.09 > <SMR> 83.77 > <TPSA> 69.59 > <Fsp3Carbons> 0.59 > <Sp3Carbons> 10 > <MolecularComplexity> 67 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;117;NumericalValues;IDsAndValuesString;C N O C:C C=O CC CN CO NO C:C:C C:CC CC=O CCC CCN CCO CNC CNO COC O=CO C:C:C:C C:C:CC C:CCC CCC=O CCCC CCCN CCCO CCNC CCNO CCOC COC=O C:C:C:C:C C:C:C:CC C:C:CCC C:CCC=O C:CCCO CCCCC CCCCN CCCCO CCCNC CCCNO CCCOC CCNCC CCOC=O CCOCC NCCCO O=CCCO OCCCO C:C:C:C:C:C C:C:C:C:CC C:C:C:CCC C:C:CCC=O C:C:CCCO C:CCCOC CCCCCC CCCCCN CCCCCO CCCCNC CCCCNO CCCCOC CCCNCC CCCOC=O CCCOCC CNCCCO COCCCN COCCCO OCCCNO C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:CCC C:C:C:CCC=O C:C:C:CCCO C:C:CCCOC C:CCCOCC CCCCCCC CCCCCCN CCCCCCO CCCCCNC CCCCCNO CCCCCOC CCCCOC=O CCCCOCC CCCOCCC CCNCCCO CCOCCCN CCOCCCO CNCCCCN CNCCCOC COCCCNO NCCCOC=O ONCCCCN C:C:C:C:C:CCC C:C:C:C:CCC=O C:C:C:C:CCCO C:C:C:CCCOC C:C:CCCOCC C:CCCOCCC CC:C:C:C:C:C:C CCCCCCCC CCCCCCCN CCCCCCCO CCCCCCNC CCCCCCNO CCCCCCOC CCCCCOC=O CCCCCOCC CCCCOCCC CCCOCCCN CCCOCCCO CCNCCCOC CCOCCCNC CCOCCCNO CNCCCCCN CNCCCOC=O NCCCCCCO O=COCCCNO OCCCNCCC ONCCCCCN;17 1 4 6 1 10 3 3 1 6 2 1 10 4 4 3 3 1 1 6 2 4 2 7 4 6 8 4 3 1 6 2 4 2 4 7 3 2 6 4 4 3 2 2 2 1 1 1 2 4 2 4 2 7 3 2 4 3 2 2 2 6 4 2 1 2 1 1 4 2 4 2 4 1 4 2 6 3 2 2 2 4 3 2 2 1 4 2 2 1 2 2 4 2 4 4 1 1 1 1 8 4 2 2 2 4 4 2 3 4 2 1 4 2 2 1 1 $$$$ Cefovecin NPC 12051113412D 31 34 0 0 0 0 999 V2000 3.1170 -1.1591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3908 -1.5504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6887 -1.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7129 -0.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4390 0.0987 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1411 -0.3344 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9657 -0.3586 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9417 -1.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 -2.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6405 -2.7666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0688 -2.8083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2189 -1.1513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9625 -1.5088 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8523 -2.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0406 -2.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3508 -1.7481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5078 -1.7834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5659 0.2075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3562 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5463 -0.8320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9564 0.5368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7466 0.3002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3468 0.8662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1567 1.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0723 2.4800 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8751 2.6701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3039 1.9653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7662 1.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0050 1.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1930 3.4313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3778 0.4559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 1 8 1 0 0 0 0 1 6 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 2 9 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 12 16 1 0 0 0 0 13 3 1 6 0 0 0 8 17 2 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 23 24 1 0 0 0 0 22 23 1 0 0 0 0 21 22 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 21 28 1 0 0 0 0 18 19 1 0 0 0 0 7 18 1 6 0 0 0 6 31 1 1 0 0 0 M END > <Name> Cefovecin > <MolecularFormula> C17H19N5O6S2 > <MolecularWeight> 453.49 > <ExactMass> 453.0777 > <HeavyAtoms> 30 > <Rings> 4 > <AromaticRings> 1 > <MolecularVolume> 368.60 > <RotatableBonds> 6 > <HydrogenBondDonors> 3 > <HydrogenBondAcceptors> 11 > <SLogP> 1.42 > <SMR> 111.25 > <TPSA> 158.51 > <Fsp3Carbons> 0.47 > <Sp3Carbons> 8 > <MolecularComplexity> 83 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;424;NumericalValues;IDsAndValuesString;C N O S C:C C:N C:S C=C C=N C=O CC CN CO CS NO C:C:N C:C:S C:CC C:N:C C:S:C C=CC C=CN C=NO CC:N CC=N CC=O CCC CCN CCO CCS CNC COC CON CSC N:C:S N:CN NC:S NC=O NCS O=CO C:C:N:C C:C:S:C C:CC=N C:CCC C:N:C:S C:N:CC C:N:CN C:S:C:N C:S:CN C=CC=O C=CCC C=CCO C=CCS C=CNC C=NOC CC:C:S CC=CC CC=CN CC=NO CCC:N CCC=O CCCC CCCN CCCO CCCS CCNC CCOC CCSC CNC=O CNCS CSCN N:C:C:S N:CC=N N=CC=O N=CCN NCC=O NCCN NCCO NCCS C:C:N:CN C:C:S:CN C:CC=NO C:CCC=O C:CCCN C:N:C:C:S C:N:CC=N C:N:CCC C:S:C:CC C=CCCC C=CCOC C=CCSC C=CNC=O C=CNCC C=CNCS CC:N:C:S CC:N:CN CC=CC=O CC=CCC CC=CCO CC=CCS CC=CNC CC=NOC CCC:C:S CCC=CN CCCCC CCCCO CCCCS CCCNC CCCOC CCCSC CCNC=O CCNCC CCNCS CCOCC CCSCC CCSCN CNCC=N CNCC=O CNCCN CNCCO CNCCS CNCSC CSCCN N:CC=NO N:CCC=O N:CCCN N=CC:C:S NC=CCO NC=CCS NCC=NO NCCC=O NCCCS O=CC=NO O=CCCS O=CNCS OCCCS C:C:N:C:S:C C:CC=NOC C:CCCNC C:N:CC=NO C:N:CCC=O C:N:CCCN C:S:C:CC=N C:S:C:CCC C:S:C:N:CC C=CCCCC C=CCOCC C=CCSCC C=CCSCN C=CNCCC C=CNCCN CC:C:S:CN CC=CCCC CC=CCOC CC=CCSC CC=CNC=O CC=CNCC CC=CNCS CCC:N:C:S CCC:N:CN CCC=CC=O CCC=CCO CCC=CNC CCCC=CN CCCCCC CCCCCS CCCCOC CCCCSC CCCNCC CCCOCC CCCSCC CCCSCN CCNCC=N CCNCC=O CCNCCN CCNCCO CCNCCS CCNCSC CCSCCN CCSCNC CNC=CCO CNC=CCS CNCC=NO CNCCC:N CNCCC=O CNCCCN CNCCCS CNCCNC CNCCSC COCC=CN COCCCS CON=CC:N CON=CC=O CON=CCN CSCCC=O CSCCCN CSCCCO CSCNC=O N=CC:N:C:S N=CC:N:CN NC:N:C:C:S NCCC:C:S NCCNC=O NCCNCC NCCNCS O=CC=CCO O=CC=CCS O=CCC:C:S O=CCCNC O=CCNC=O O=CCNCS O=CNCCO O=CNCCS OCC=CCO OCC=CCS OCCNCS ON=CC:C:S SCCCNC C:CCCNCC C:N:CC=NOC C:N:CCCNC C:S:C:CC=NO C:S:C:CCC=O C:S:C:CCCN C:S:C:N:CC=N C:S:C:N:CCC C=CCOCCC C=CCSCCC C=CCSCCN C=CCSCNC C=CNCCC=O C=CNCCCN C=CNCCCS C=CNCCNC CC:C:S:C:N:C CC=CCCCC CC=CCOCC CC=CCSCC CC=CCSCN CC=CNCCC CC=CNCCN CCC:C:S:CN CCC=CNC=O CCC=CNCC CCC=CNCS CCCC=CC=O CCCC=CCO CCCC=CNC CCCCC=CN CCCCCCS CCCCCOC CCCCCSC CCCCSCC CCCCSCN CCCNCC=O CCCNCCN CCCNCCO CCCNCCS CCCOCCC CCCSCCC CCCSCCN CCCSCNC CCNC=CCO CCNC=CCS CCNCC=NO CCNCCC:N CCNCCC=O CCNCCCN CCNCCCS CCNCCNC CCNCCSC CCOCC=CN CCOCCCS CCSCC=CN CCSCCC=O CCSCCCN CCSCCCO CCSCCNC CCSCNC=O CNC=CCOC CNCC=NOC CNCCC:C:S CNCCCSC CNCCNC=O CNCCNCC CNCCNCS COCC=CC=O COCC=CCO COCCCSC CON=CC:C:S CSCC=CC=O CSCC=CCO CSCCCNC CSCCNC=O CSCNCC=O CSCNCCN CSCNCCO N=CC:C:S:CN N=CCNCC=O N=CCNCCN N=CCNCCS NC:N:C:C:S:C NC:N:CC=NO NC:N:CCC=O NC:N:CCCN NCCC:N:C:S NCCNCC=O NCCNCCO NCSCCCO O=CCC:N:C:S O=CNC=CCO O=CNC=CCS OCC=CNCS ON=CC:N:C:S C:CCCNCC=O C:CCCNCCN C:CCCNCCS C:N:CCCNCC C:S:C:CC=NOC C:S:C:CCCNC C:S:C:N:CC=NO C:S:C:N:CCC=O C:S:C:N:CCCN C=CCCCCOC C=CCSCCC=O C=CCSCCCN C=CCSCCNC C=CCSCNC=O C=CNCCNC=O C=CNCCNCC CC=CCOCCC CC=CCSCCC CC=CCSCCN CC=CCSCNC CC=CNCCC=O CC=CNCCCN CC=CNCCCS CC=CNCCNC CC=CNCSCC CCC:C:S:C:N:C CCC=CNCCC CCC=CNCCN CCCC=CNC=O CCCC=CNCC CCCC=CNCS CCCCC=CC=O CCCCC=CCO CCCCC=CNC CCCCCCOC CCCCCCSC CCCCCSCC CCCCCSCN CCCCSCCC CCCCSCCN CCCCSCNC CCCNC=CCO CCCNCCNC CCCNCCSC CCCOCC=CN CCCOCCCS CCCSCCC=O CCCSCCCN CCCSCCCO CCCSCCNC CCCSCNC=O CCCSCNCC CCNC=CCOC CCNC=CCSC CCNCC=NOC CCNCCC:C:S CCNCCCSC CCNCCNC=O CCNCCNCC CCNCCNCS CCNCCSCC CCOCC=CC=O CCOCC=CCO CCOCC=CNC CCOCCCSC CCSCC=CC=O CCSCC=CCO CCSCCCNC CCSCCCOC CCSCCNC=O CCSCNCCN CNC=CCSCN CNCCC:N:C:S CNCCC:N:CN CNCCNCC=N CNCCNCC=O CNCCNCCO CNCCNCSC CNCSCCCO COCC=CNC=O COCC=CNCS COCCCSCN CON=CC:N:C:S CON=CC:N:CN CSCCNCC=N N:CCCNCC=O N:CCCNCCN N:CCCNCCS N=CC:C:S:C:N:C NC:S:C:CC=NO NC:S:C:CCC=O NC:S:C:CCCN NC=CCSCCN NCCNC=CCO NCCNC=CCS NCCNCC=NO NCCSCCCO NCSCC=CC=O NCSCC=CCO O=CCCNCC=O O=CCCNCCO O=CCNCC=NO O=CCNCCCN O=CCNCCCS O=CNCCNC=O O=CNCCNCC O=CNCCNCS OCCNCCCN OCCNCCCS ON=CCNCCS;17 5 6 2 1 2 2 1 1 3 10 6 4 2 1 1 1 1 1 1 3 1 1 1 2 3 6 6 4 2 4 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 2 2 1 2 3 2 3 2 7 3 2 3 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 3 1 4 2 1 1 2 1 1 3 1 2 3 4 1 1 1 1 1 3 5 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 4 1 1 1 1 1 2 1 1 1 1 1 3 2 2 1 2 3 4 2 1 1 1 1 2 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 4 1 1 2 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 2 2 1 2 2 1 1 1 5 1 1 1 1 1 1 1 1 1 2 1 1 1 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 2 2 1 4 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 2 1 3 1 1 1 1 1 1 1 1 1 2 1 2 2 1 3 3 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 3 2 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 $$$$ Hetacillin NPC 12051113412D 28 31 0 0 0 0 999 V2000 0.3585 -0.1679 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1881 -0.1679 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4358 0.0678 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0 0.3585 -0.9879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1881 -0.9879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9758 0.0904 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6844 0.8426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0782 -0.4004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2356 -1.5723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9758 -1.2430 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4633 -0.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5142 0.8426 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2034 1.5174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7693 0.0419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5618 -0.9233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4884 -0.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2309 -2.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0768 -0.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0768 -1.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0308 1.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0413 -2.2050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6723 -2.6474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5270 2.1017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8249 1.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0502 2.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3383 2.0791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8702 2.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1881 0.6571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 1 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 10 17 1 6 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 6 0 0 0 17 21 1 0 0 0 0 17 22 2 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 4 5 1 0 0 0 0 10 11 1 0 0 0 0 12 14 1 0 0 0 0 26 27 1 0 0 0 0 2 28 1 6 0 0 0 M END > <Name> Hetacillin > <MolecularFormula> C19H23N3O4S > <MolecularWeight> 389.47 > <ExactMass> 389.1409 > <HeavyAtoms> 27 > <Rings> 4 > <AromaticRings> 1 > <MolecularVolume> 347.75 > <RotatableBonds> 3 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 7 > <SLogP> 2.84 > <SMR> 103.32 > <TPSA> 89.95 > <Fsp3Carbons> 0.53 > <Sp3Carbons> 10 > <MolecularComplexity> 63 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;237;NumericalValues;IDsAndValuesString;C N O S C:C C=O CC CN CO CS C:C:C C:CC CC=O CCC CCN CCO CCS CNC CSC NC=O NCN NCS O=CO C:C:C:C C:C:CC C:CCC C:CCN CCC=O CCCC CCCN CCCO CCCS CCNC CCSC CNC=O CNCN CNCS CSCN NCC=O NCCN NCCO NCCS C:C:C:C:C C:C:C:CC C:C:CCC C:C:CCN C:CCC=O C:CCCN C:CCNC CCCC=O CCCCO CCCNC CCCSC CCNC=O CCNCC CCNCN CCNCS CCSCC CCSCN CNCC=O CNCCN CNCCO CNCCS CNCNC CNCSC CSCCN NCNC=O O=CCCS O=CNCS OCCCS C:C:C:C:C:C C:C:C:C:CC C:C:C:CCC C:C:C:CCN C:C:CCC=O C:C:CCCN C:C:CCNC C:CCCNC C:CCNCC C:CCNCN CCCNC=O CCCNCC CCCNCS CCCSCC CCCSCN CCNCC=O CCNCCN CCNCCO CCNCCS CCNCNC CCNCSC CCSCCN CCSCNC CNCCC=O CNCCCN CNCCNC CNCCSC CSCCC=O CSCCCO CSCNC=O NCCNC=O NCCNCC NCCNCN NCCNCS NCNCC=O NCNCCS O=CCCNC O=CCNC=O O=CCNCS O=CNCCO O=CNCCS OCCNCS SCCCNC C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:CCC C:C:C:C:CCN C:C:C:CCC=O C:C:C:CCCN C:C:C:CCNC C:C:CCCNC C:C:CCNCC C:C:CCNCN C:CCCNCC C:CCNCNC CCCNCC=O CCCNCCC CCCNCCN CCCNCCO CCCNCCS CCCNCNC CCCNCSC CCCSCCC CCCSCCN CCCSCNC CCNCCC=O CCNCCCN CCNCCCS CCNCCNC CCNCCSC CCNCNC=O CCNCNCC CCNCSCC CCSCCC=O CCSCCCO CCSCCNC CCSCNC=O CNCCNC=O CNCCNCC CNCCNCN CNCCNCS CNCCSCN CNCNCC=O CNCNCCN CNCNCCS CSCCCNC CSCCNC=O CSCCNCN CSCNCCN NCCNCC=O NCCNCCN NCCNCCO NCCNCCS NCSCCC=O NCSCCCO O=CCNCNC C:C:C:C:C:CCC C:C:C:C:C:CCN C:C:C:C:CCC=O C:C:C:C:CCCN C:C:C:C:CCNC C:C:C:CCCNC C:C:C:CCNCC C:C:C:CCNCN C:C:CCCNCC C:C:CCNCNC C:CCCNCC=O C:CCCNCCN C:CCCNCCS C:CCCNCNC C:CCNCNC=O C:CCNCNCC CC:C:C:C:C:C:C CCCNCCC=O CCCNCCCN CCCNCCCS CCCNCCNC CCCNCCSC CCCSCCC=O CCCSCCCO CCCSCCNC CCCSCNC=O CCCSCNCC CCNCCNC=O CCNCCNCC CCNCCNCN CCNCCNCS CCNCCSCC CCNCCSCN CCNCNCC=O CCNCNCCN CCNCNCCS CCSCCCNC CCSCCNC=O CCSCCNCN CCSCNCC=O CCSCNCCN CCSCNCCO CNCCNCC=O CNCCNCCN CNCCNCCO CNCCNCCS CNCCNCNC CNCCNCSC CNCCSCCN CNCNCCSC CNCSCCC=O CNCSCCCO CSCCNCCN NCCNCCSC NCCSCCC=O NCCSCCCO NCNCCNC=O NCNCCNCC NCNCCNCS O=CCCNCC=O O=CCCNCCO O=CCCSCNC O=CCNCCCN O=CCNCCCS O=CNCCNC=O O=CNCCNCC O=CNCCNCS O=CNCCSCN OCCCSCNC OCCNCCCN OCCNCCCS;19 3 4 1 6 3 10 8 1 2 6 2 3 7 13 1 4 7 1 2 1 1 1 6 2 2 2 3 2 3 1 2 21 4 4 3 2 1 3 3 1 2 6 2 2 2 2 2 2 2 2 8 2 7 16 3 2 3 2 5 9 2 4 1 1 1 1 2 1 1 1 2 2 2 2 2 2 4 4 2 2 10 2 4 1 7 8 2 5 5 2 3 2 1 1 7 3 2 1 1 3 7 2 1 2 1 1 2 1 1 2 1 2 1 1 2 2 2 2 2 4 4 2 8 4 2 2 6 1 1 1 2 1 1 2 2 2 1 13 5 1 2 4 4 1 6 2 5 12 4 2 1 2 2 1 1 2 1 1 3 2 2 3 1 1 1 1 1 2 2 2 4 4 2 8 4 2 4 2 2 2 4 1 2 2 2 11 3 2 1 2 1 1 7 19 6 3 9 1 4 2 1 2 4 3 2 2 2 4 5 4 3 3 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 $$$$ Reboxetine NPC 12051113412D 25 27 0 0 0 0 999 V2000 -0.3723 -0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3734 -1.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3414 -1.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0578 -1.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0550 -0.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3396 0.1295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3412 -2.3485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3734 -2.7609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3736 -3.5859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7730 -1.5216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4868 -1.1079 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2019 -1.5193 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4855 -0.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1994 0.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1985 0.9493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4828 1.3615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 0.9434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7711 0.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1991 -2.3469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9101 -2.7582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6264 -2.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6271 -1.5222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9115 -1.1063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1863 -0.6869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7723 -0.6954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13 14 2 0 0 0 0 2 3 1 0 0 0 0 14 15 1 0 0 0 0 3 7 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 7 8 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 12 19 1 0 0 0 0 3 4 2 0 0 0 0 8 9 1 0 0 0 0 1 2 2 0 0 0 0 4 10 1 0 0 0 0 4 5 1 0 0 0 0 12 23 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 10 11 1 0 0 0 0 12 24 1 6 0 0 0 11 12 1 0 0 0 0 5 6 2 0 0 0 0 11 13 1 0 0 0 0 6 1 1 0 0 0 0 11 25 1 6 0 0 0 M END > <Name> Reboxetine > <MolecularFormula> C19H23NO3 > <MolecularWeight> 313.39 > <ExactMass> 313.1678 > <HeavyAtoms> 23 > <Rings> 3 > <AromaticRings> 2 > <MolecularVolume> 299.91 > <RotatableBonds> 6 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 4 > <SLogP> 4.62 > <SMR> 92.50 > <TPSA> 41.79 > <Fsp3Carbons> 0.37 > <Sp3Carbons> 7 > <MolecularComplexity> 57 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;144;NumericalValues;IDsAndValuesString;C N O C:C CC CN CO C:C:C C:CC C:CO CCC CCN CCO CNC COC C:C:C:C C:C:CC C:C:CO C:CCC C:CCO C:COC CCCC CCCN CCCO CCNC CCOC NCCO OC:CO OCCO C:C:C:C:C C:C:C:CC C:C:C:CO C:C:CCC C:C:CCO C:C:COC C:CCCC C:CCCO C:CCOC C:COCC CCCCN CCCNC CCCOC CCNCC CCOCC CNCCO COC:CO COCCN COCCO NCCCO C:C:C:C:C:C C:C:C:C:CC C:C:C:C:CO C:C:C:CCC C:C:C:CCO C:C:C:COC C:C:CCCC C:C:CCCO C:C:CCOC C:C:COCC C:CCCCN C:CCCOC C:CCOC:C C:COCCC C:COCCO CCCCNC CCCNCC CCCOCC CCOC:CO CCOCCN CCOCCO CNCCCO CNCCOC COC:COC COCCCN COCCOC C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:C:CO C:C:C:C:CCC C:C:C:C:CCO C:C:C:C:COC C:C:C:CCCC C:C:C:CCCO C:C:C:CCOC C:C:C:COCC C:C:CCCCN C:C:CCCOC C:C:CCOC:C C:C:COCC:C C:C:COCCC C:C:COCCO C:CCCCNC C:CCCOCC C:CCOC:CO C:COCCCN C:COCCOC CCCCNCC CCCOC:CO CCCOCCN CCNCCCO CCNCCOC CCOC:COC CCOCCNC CCOCCOC CNCCCOC NCCOCCO OC:COCCO C:C:C:C:C:CCC C:C:C:C:C:CCO C:C:C:C:C:COC C:C:C:C:CCCC C:C:C:C:CCCO C:C:C:C:CCOC C:C:C:C:COCC C:C:C:CCCCN C:C:C:CCCOC C:C:C:CCOC:C C:C:C:COCC:C C:C:C:COCCC C:C:C:COCCO C:C:CCCCNC C:C:CCCOCC C:C:CCOC:C:C C:C:CCOC:CO C:C:COCCCN C:C:COCCOC C:CCCCNCC C:CCCOCCN C:CCOC:COC C:COCCCNC C:COCCOCC CC:C:C:C:C:C:C CCCNCCOC CCCOC:COC CCCOCCNC CCNCCCOC CCOC:COCC CNCCOCCO COC:COCCO COCCOC:CO COCCOCCN NCCCOC:CO OC:C:C:C:C:C:C OC:C:C:C:C:CO;19 1 3 12 5 2 6 12 2 4 2 2 6 1 3 12 2 4 2 2 4 1 1 2 2 6 2 1 1 12 2 4 2 2 4 2 2 2 6 1 1 2 1 2 2 2 2 2 1 2 2 4 2 2 4 2 2 2 6 2 2 4 2 2 1 1 1 3 1 1 1 1 1 1 1 2 1 2 2 2 4 2 2 2 6 2 2 4 4 2 2 2 2 2 2 2 1 1 1 1 1 3 1 1 1 1 1 1 1 2 2 2 2 6 2 2 4 4 2 2 2 2 4 2 2 2 2 2 2 2 2 1 1 1 1 1 2 1 1 1 1 1 2 1 $$$$ Demeclocycline NPC 12051113412D 36 39 0 0 0 0 999 V2000 5.3087 -4.2545 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3087 -3.4298 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0252 -4.6678 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5996 -4.6678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5996 -3.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0252 -3.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3107 -2.6001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7383 -4.2551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8790 -4.2545 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8790 -3.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5980 -2.1935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7383 -3.4298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0252 -2.1935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4594 -4.6693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1699 -4.6671 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1699 -3.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4491 -4.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6740 -5.3303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4491 -3.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1699 -2.1937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7402 -4.6671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7402 -3.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0194 -4.2545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7365 -5.4931 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0194 -3.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7388 -2.1912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3124 -5.0862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7379 -5.4385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8813 -5.0825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2894 -5.4883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4616 -3.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5565 -5.3053 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0 7.4915 -2.1840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1936 -3.3889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3310 -5.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3728 -6.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10 16 1 0 0 0 0 12 31 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 6 0 0 0 16 19 1 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 19 22 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 8 12 2 0 0 0 0 9 10 1 0 0 0 0 17 19 2 0 0 0 0 23 25 1 0 0 0 0 1 27 1 1 0 0 0 3 28 1 6 0 0 0 9 29 1 1 0 0 0 15 30 1 1 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 1 0 0 0 3 8 1 0 0 0 0 3 32 1 1 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 32 35 1 0 0 0 0 32 36 1 0 0 0 0 M END > <Name> Demeclocycline > <MolecularFormula> C21H21ClN2O8 > <MolecularWeight> 464.85 > <ExactMass> 464.0986 > <HeavyAtoms> 32 > <Rings> 4 > <AromaticRings> 1 > <MolecularVolume> 397.93 > <RotatableBonds> 2 > <HydrogenBondDonors> 6 > <HydrogenBondAcceptors> 10 > <SLogP> 0.84 > <SMR> 110.96 > <TPSA> 181.62 > <Fsp3Carbons> 0.38 > <Sp3Carbons> 8 > <MolecularComplexity> 64 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;323;NumericalValues;IDsAndValuesString;C Cl N O C:C C=C C=O CC CCl CN CO C:C:C C:CC C:CCl C:CO C=CC C=CO CC=O CCC CCN CCO CNC NC=O C:C:C:C C:C:CC C:C:CCl C:C:CO C:CC=O C:CCC C:CCO C=CC=O C=CCC C=CCN C=CCO CC:CC CC:CCl CC:CO CC=CC CC=CO CCC=O CCCC CCCN CCCO CCNC NCCO O=CCO OCCO C:C:C:C:C C:C:C:CC C:C:C:CCl C:C:C:CO C:C:CC=O C:C:CCC C:C:CCO C:CCC=C C:CCCC C=CCC=O C=CCCC C=CCCO C=CCNC CC:C:CCl CC:C:CO CC:CC=O CC:CCC CC:CCO CC=CC=O CC=CCC CC=CCN CC=CCO CCC:CCl CCC:CO CCC=CO CCCC=O CCCCC CCCCN CCCCO CCCNC CNCCO ClC:CCO NCC=CO NCCC=O NCCCO O=CC:CO O=CC=CO O=CCC=O O=CCCO C:C:C:C:C:C C:C:C:C:CC C:C:C:C:CCl C:C:C:C:CO C:C:C:CC=O C:C:C:CCC C:C:C:CCO C:C:CCC=C C:C:CCCC C:CCC=CC C:CCC=CO C:CCCC=C C:CCCCC C=CCC:CC C=CCC:CO C=CCCC=C C=CCCCC C=CCCCN C=CCCCO CC:CCCC CC=CCC=O CC=CCCC CC=CCCO CC=CCNC CCC:C:CCl CCC:C:CO CCC:CC=O CCC:CCC CCC:CCO CCC=CC=O CCC=CCC CCC=CCN CCC=CCO CCCC:CCl CCCC:CO CCCC=CO CCCCC=O CCCCCC CCCCCN CCCCCO CCCCNC CNCCCO ClC:C:C:CO ClC:C:CC=O NCC=CC=O NCC=CCN NCCCC=O NCCCCO O=CC:CCO O=CC=CCO O=CCCCO OC:C:CCO OC=CCCO OCCCCO C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:C:CCl C:C:C:C:C:CO C:C:C:C:CC=O C:C:C:C:CCC C:C:C:C:CCO C:C:C:CCC=C C:C:C:CCCC C:C:CCC=CC C:C:CCC=CO C:C:CCCC=C C:C:CCCCC C:CCC=CCC C:CCC=CCO C:CCCC=CC C:CCCC=CO C:CCCCC=O C:CCCCCC C:CCCCCO C=CCC:C:CCl C=CCC:CCO C=CCCC:CC C=CCCC:CCl C=CCCC=CC C=CCCC=CO C=CCCCC=C C=CCCCC=O C=CCCCCC C=CCCCCN C=CCCCCO C=CCCCNC CC:C:C:C:CCl CC:C:C:C:CO CC:CCC=CC CC:CCC=CO CC:CCCCC CC=CCC:CO CC=CCCCC CC=CCCCN CC=CCCCO CCC:CCCC CCC=CCC=O CCC=CCCC CCC=CCCO CCC=CCNC CCCC:C:CCl CCCC:C:CO CCCC:CC=O CCCC:CCO CCCC=CC=O CCCC=CCN CCCC=CCO CCCCC:CCl CCCCC:CO CCCCC=CO CCCCCC=O CCCCCCC CCCCCCN CCCCCCO CCCCCNC CNCC=CC=O CNCC=CCN CNCCCC=O CNCCCCO NCC=CCCO NCCCCCO O=CC=CCC=O O=CCCCCO OC:CCC=CO OC=CCCCO OCC=CCCO OCCCCCO C:C:C:C:C:CC=O C:C:C:C:C:CCC C:C:C:C:C:CCO C:C:C:C:CCC=C C:C:C:C:CCCC C:C:C:CCC=CC C:C:C:CCC=CO C:C:C:CCCC=C C:C:C:CCCCC C:C:CCC=CCC C:C:CCC=CCO C:C:CCCC=CC C:C:CCCC=CO C:C:CCCCC=O C:C:CCCCCC C:C:CCCCCO C:CCC=CCC=O C:CCC=CCCC C:CCCC=CCC C:CCCC=CCO C:CCCCCC:C C:CCCCCCC C:CCCCCCN C:CCCCCCO C=CCC:CCCC C=CCCC:C:CO C=CCCC:CC=O C=CCCC=CC=O C=CCCC=CCC C=CCCC=CCN C=CCCCC=CC C=CCCCCC=C C=CCCCCCC C=CCCCCCO C=CCCCCNC CC:C:C:C:C:C:C CC:C:C:C:C:CC CC:C:C:C:C:CCl CC:C:C:C:C:CO CC:CCC=CCC CC:CCC=CCO CC:CCCC=CC CC:CCCCCC CC=CCC:C:CCl CC=CCC:CCO CC=CCCC:CCl CC=CCCC=CC CC=CCCC=CO CC=CCCCC=O CC=CCCCCC CC=CCCCCN CC=CCCCCO CC=CCCCNC CCC:C:C:C:CCl CCC:C:C:C:CO CCC:CCC=CO CCC:CCCCC CCC=CCC:CO CCC=CCCCC CCC=CCCCN CCC=CCCCO CCCC:CCCC CCCC=CCC=O CCCC=CCCC CCCC=CCCO CCCC=CCNC CCCCC:C:CCl CCCCC:C:CO CCCCC:CC=O CCCCC:CCO CCCCC=CC=O CCCCC=CCN CCCCC=CCO CCCCCC:CCl CCCCCC:CO CCCCCC=CO CCCCCCC=O CCCCCCCC CCCCCCCN CCCCCCCO CCCCCCNC CNCC=CCCO CNCCCCCO ClC:C:C:C:C:C:C ClC:C:C:C:CC=O ClC:C:CCC=CO ClC:CCCC=CO ClC:CCCCC=O NCC=CCCCC NCC=CCCCO NCCCC=CC=O NCCCCC=CO NCCCCCC=O NCCCCCCN O=CC:CCCCC O=CC=CCCCC O=CC=CCCCO O=CCC=CCCO O=CCCCCCO OC:C:C:C:C:C:C OC:C:C:C:CCO OC:CCC=CCO OC:CCCCCO OC=CCC:CCO OC=CCCCCC OC=CCCCCO OCC:CCCCC OCC=CCCCC OCCC=CCCC OCCCCCCO;21 1 2 8 6 2 3 14 1 4 5 6 4 2 2 6 2 5 16 3 7 3 1 6 4 2 2 2 4 2 3 7 2 1 1 1 1 4 4 5 18 3 8 4 1 1 1 6 4 2 2 2 4 2 2 6 1 9 2 2 1 1 1 2 1 3 10 3 2 1 1 4 5 18 4 10 4 2 1 1 1 1 1 3 1 1 1 4 2 2 2 4 2 2 6 2 2 2 6 1 1 1 6 1 2 1 2 11 2 4 1 1 1 1 1 4 6 2 3 2 1 4 6 13 5 11 6 2 2 1 2 1 1 2 1 1 2 1 2 1 1 2 1 1 2 4 2 2 6 2 2 2 8 4 2 2 2 1 7 1 1 1 1 1 3 1 1 1 6 2 2 2 1 1 1 1 1 1 9 2 2 1 3 12 3 2 1 2 2 1 7 4 2 2 2 4 6 11 5 8 6 4 2 2 2 1 2 1 2 1 1 1 2 1 2 1 2 6 2 2 2 8 4 2 2 2 2 8 2 2 6 4 2 1 10 2 2 2 1 1 1 4 1 3 1 4 2 2 2 1 1 1 2 1 1 2 1 1 1 2 2 3 8 3 3 4 1 1 1 1 2 9 2 1 1 2 8 4 4 2 2 1 1 6 4 1 2 1 3 6 7 2 7 6 2 2 1 1 1 1 1 1 2 1 2 2 1 1 2 2 1 2 1 1 1 1 1 2 1 1 1 1 2 $$$$ Oxysonium NPC 12051113412D 22 23 0 0 1 0 999 V2000 0.2211 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9355 3.7125 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 1.6500 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9355 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0789 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5395 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0789 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0789 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 1 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 11 16 1 0 0 0 0 9 17 1 1 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 M CHG 1 2 1 M END > <Name> Oxysonium > <MolecularFormula> C18H27O3S+ > <MolecularWeight> 323.47 > <ExactMass> 323.1681 > <HeavyAtoms> 22 > <Rings> 2 > <AromaticRings> 1 > <MolecularVolume> 319.98 > <RotatableBonds> 7 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 3 > <SLogP> 3.45 > <SMR> 92.93 > <TPSA> 46.53 > <Fsp3Carbons> 0.61 > <Sp3Carbons> 11 > <MolecularComplexity> 48 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;104;NumericalValues;IDsAndValuesString;C O S C:C C=O CC CO CS C:C:C C:CC CC=O CCC CCO CCS COC CSC O=CO C:C:C:C C:C:CC C:CCC C:CCO CCC=O CCCC CCCO CCOC CCSC COC=O O=CCO OCCO OCCS C:C:C:C:C C:C:C:CC C:C:CCC C:C:CCO C:CCC=O C:CCCC C:CCCO CCCC=O CCCCC CCCCO CCCOC CCOC=O CCOCC COCCO COCCS CSCCO C:C:C:C:C:C C:C:C:C:CC C:C:C:CCC C:C:C:CCO C:C:CCC=O C:C:CCCC C:C:CCCO C:CCCCC C:CCCOC CCCCC=O CCCCCC CCCCCO CCCCOC CCCOCC CCOCCO CCOCCS COCCSC O=COCCS C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:CCC C:C:C:C:CCO C:C:C:CCC=O C:C:C:CCCC C:C:C:CCCO C:C:CCCCC C:C:CCCOC C:CCCCCC C:CCCOCC CCCCCC=O CCCCCCC CCCCCCO CCCCCOC CCCCOCC CCCOCCS CCOCCSC CSCCOC=O OCCOCCS C:C:C:C:C:CCC C:C:C:C:C:CCO C:C:C:C:CCC=O C:C:C:C:CCCC C:C:C:C:CCCO C:C:C:CCCCC C:C:C:CCCOC C:C:CCCCCC C:C:CCCOCC C:CCCCCCC C:CCCOCCS CC:C:C:C:C:C:C CCCCCCC=O CCCCCCCC CCCCCCCO CCCCCCOC CCCCCOCC CCCCOCCS CCCOCCSC CSCCOCCO;18 3 1 6 1 10 3 3 6 2 1 11 5 1 1 3 1 6 2 4 2 2 12 4 2 2 1 1 1 1 6 2 4 2 2 4 2 2 12 4 2 1 1 1 1 2 1 2 4 2 2 4 2 4 2 2 7 4 2 2 1 1 2 1 1 1 4 2 2 4 2 4 2 4 2 2 6 4 2 2 2 2 2 1 2 1 2 4 2 4 2 4 2 4 2 1 2 3 3 2 2 2 4 2 $$$$ Beclometasone NPC 12051113412D 30 33 0 0 0 0 999 V2000 6.1857 -5.0274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8976 -5.4348 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4715 -5.4348 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1857 -4.2172 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1764 -5.7417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.6024 -5.0274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8976 -6.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4715 -6.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7504 -4.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4855 -4.5989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8906 -3.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4527 -3.7489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6024 -4.2172 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1998 -6.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7739 -6.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0595 -5.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3870 -3.9475 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6024 -3.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8719 -4.6149 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0595 -6.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6344 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1186 -3.7386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7658 -4.5623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4179 -6.6618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4598 -2.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0089 -2.4226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6697 -2.2084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8925 -4.6121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5970 -5.5852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3870 -5.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 6 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 1 0 0 0 4 11 1 0 0 0 0 4 12 1 1 0 0 0 7 14 1 0 0 0 0 8 15 2 0 0 0 0 9 16 2 0 0 0 0 13 18 1 1 0 0 0 15 20 1 0 0 0 0 17 21 1 1 0 0 0 17 22 1 6 0 0 0 19 23 1 1 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 21 26 2 0 0 0 0 25 27 1 0 0 0 0 8 14 1 0 0 0 0 11 13 1 0 0 0 0 16 20 1 0 0 0 0 2 28 1 1 0 0 0 1 2 1 0 0 0 0 6 29 1 6 0 0 0 6 30 1 0 0 0 0 13 6 1 0 0 0 0 17 13 1 0 0 0 0 30 19 1 0 0 0 0 17 19 1 0 0 0 0 M END > <Name> Beclometasone > <MolecularFormula> C22H29ClO5 > <MolecularWeight> 408.92 > <ExactMass> 408.1704 > <HeavyAtoms> 28 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 388.32 > <RotatableBonds> 2 > <HydrogenBondDonors> 3 > <HydrogenBondAcceptors> 5 > <SLogP> 3.31 > <SMR> 106.72 > <TPSA> 94.83 > <Fsp3Carbons> 0.73 > <Sp3Carbons> 16 > <MolecularComplexity> 52 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;85;NumericalValues;IDsAndValuesString;C Cl O C=C C=O CC CCl CO C=CC CC=O CCC CCCl CCO C=CC=O C=CCC CC=CC CCC=O CCCC CCCCl CCCO ClCCO O=CCO C=CCC=C C=CCCC C=CCCCl CC=CC=O CC=CCC CCCC=O CCCCC CCCCCl CCCCO OCCCO C=CCC=CC C=CCCCC C=CCCCO CC=CCCC CC=CCCCl CCC=CC=O CCC=CCC CCCCC=O CCCCCC CCCCCCl CCCCCO OCCCCO C=CCC=CC=O C=CCC=CCC C=CCCCCC C=CCCCCCl CC=CCC=CC CC=CCCCC CC=CCCCO CCC=CCCC CCC=CCCCl CCCC=CC=O CCCCCC=O CCCCCCC CCCCCCCl CCCCCCO ClCCC=CC=O ClCCCCCO O=CCCCCO OCCCCCC C=CCC=CCCC C=CCC=CCCCl C=CCCCCCC C=CCCCCCO CC=CCC=CCC CC=CCCCCC CC=CCCCCCl CCC=CCC=CC CCC=CCCCC CCC=CCCCO CCCCC=CC=O CCCCCCC=O CCCCCCCC CCCCCCCCl CCCCCCCO ClCCCCCC=O ClCCCCCCC ClCCCCCCO O=CC=CCC=CC O=CC=CCCCO O=CCCCCCC OCCCCCCC OCCCCCCO;22 1 5 2 2 23 1 3 5 4 35 3 6 2 9 3 2 49 6 10 1 2 2 6 2 3 10 5 64 5 14 1 2 9 2 6 2 7 5 4 70 9 18 1 1 4 12 1 1 9 2 5 2 6 5 93 9 24 2 2 1 2 3 1 24 1 3 12 1 3 8 2 9 10 111 1 26 2 13 2 1 2 1 2 2 $$$$ Terconazole NPC 12051113412D 36 40 0 0 1 0 999 V2000 -1.7631 -6.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9561 -5.8522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4041 -6.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7012 -5.0676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1058 -4.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3607 -4.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1913 -3.4983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9983 -3.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2532 -4.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0636 -2.7137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8706 -2.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1256 -1.7575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5735 -1.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8285 -0.3598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2764 0.2533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5314 1.0379 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3160 1.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3160 2.1178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5314 2.3728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1221 2.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8849 2.5623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5874 2.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2159 2.4604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9018 1.6976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0793 1.7605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0464 1.7053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7640 3.1643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5658 3.3586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7984 4.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2292 4.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 5.5389 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4274 4.5530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1948 3.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6070 3.5672 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2334 -1.3160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4884 -2.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 15 1 6 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 21 25 1 0 0 0 0 19 26 1 0 0 0 0 16 26 1 0 0 0 0 19 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 32 33 1 0 0 0 0 27 33 2 0 0 0 0 33 34 1 0 0 0 0 13 35 2 0 0 0 0 35 36 1 0 0 0 0 10 36 2 0 0 0 0 M END > <Name> Terconazole > <MolecularFormula> C26H31Cl2N5O3 > <MolecularWeight> 532.46 > <ExactMass> 531.1804 > <HeavyAtoms> 36 > <Rings> 5 > <AromaticRings> 3 > <MolecularVolume> 454.53 > <RotatableBonds> 8 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 8 > <SLogP> 6.74 > <SMR> 143.81 > <TPSA> 69.02 > <Fsp3Carbons> 0.46 > <Sp3Carbons> 12 > <MolecularComplexity> 78 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;244;NumericalValues;IDsAndValuesString;C Cl N O C:C C:N CC CCl CN CO N:N C:C:C C:CC C:CCl C:CN C:CO C:N:C C:N:N C:NC CCC CCN CCO CN:N CNC COC N:C:N OCO C:C:C:C C:C:CC C:C:CCl C:C:CN C:C:CO C:CCC C:CCO C:CNC C:COC C:N:C:N C:N:N:C C:N:NC C:NCC CC:CCl CCCN CCCO CCN:N CCNC CCOC CN:C:N COCO N:C:N:N NCCN NCCO OCCO C:C:C:C:C C:C:C:CC C:C:C:CCl C:C:C:CN C:C:C:CO C:C:CCC C:C:CCO C:C:CNC C:C:COC C:CCCN C:CCOC C:CNCC C:COCC C:N:C:NC C:N:NCC C:NCCC C:NCCO CCC:CCl CCCN:N CCCOC CCN:C:N CCNCC CCOCC CCOCO CN:N:C:N CNCCN COCCN COCCO COCOC ClC:C:CCl ClC:CCO N:C:N:C:N N:NCCO OCCCO C:C:C:C:C:C C:C:C:C:CC C:C:C:C:CCl C:C:C:C:CN C:C:C:C:CO C:C:C:CCC C:C:C:CCO C:C:C:CNC C:C:C:COC C:C:CCCN C:C:CCOC C:C:CNCC C:C:COCC C:CCCN:C C:CCCN:N C:CCOCC C:CNCCN C:COCCC C:COCCO C:N:C:N:N:C C:N:C:NCC C:N:NCCC C:N:NCCO C:NCCOC CC:C:C:CCl CCCN:C:N CCCOCC CCN:N:C:N CCNCCN CCOCCN CCOCCO CCOCOC CN:C:N:C:N CNCCNC COCC:CCl COCCCO COCCN:N COCCOC ClC:CCCN N:C:NCCO NC:C:C:CO OCCOCO C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:C:CCl C:C:C:C:C:CN C:C:C:C:C:CO C:C:C:C:CCC C:C:C:C:CCO C:C:C:C:CNC C:C:C:C:COC C:C:C:CCCN C:C:C:CCOC C:C:C:CNCC C:C:C:COCC C:C:CCCN:C C:C:CCCN:N C:C:CCOCC C:C:CNCCN C:C:COCCC C:C:COCCO C:CCCN:C:N C:CCCN:N:C C:CCOCCC C:CCOCCO C:CNCCNC C:COCCCO C:COCCOC C:N:C:NCCC C:N:C:NCCO C:N:NCCOC C:NCCC:CCl C:NCCOCC CCC:C:C:CCl CCCN:N:C:N CCCOCCN CCCOCOC CCN:C:N:C:N CCNCCNC CCOCC:CCl CCOCCCO CCOCCN:N CCOCCOC CN:C:N:C:N:N CNC:C:C:CO COC:C:C:CN COCCCOC COCCN:C:N COCCOCO COCOCCO ClC:C:C:C:CCl ClC:C:C:CCO ClC:CCCN:N N:C:N:NCCO NCCOCCO C:C:C:C:C:CCC C:C:C:C:C:CCO C:C:C:C:C:CNC C:C:C:C:C:COC C:C:C:C:CCCN C:C:C:C:CCOC C:C:C:C:CNCC C:C:C:C:COCC C:C:C:CCCN:C C:C:C:CCCN:N C:C:C:CCOCC C:C:C:CNCCN C:C:C:COCCC C:C:C:COCCO C:C:CCCN:C:N C:C:CCCN:N:C C:C:CCOCCC C:C:CCOCCO C:C:CNCCNC C:C:COCCCO C:C:COCCOC C:CCCN:C:N:C C:CCCN:N:C:N C:CCOCCCO C:CCOCCOC C:CNCCNCC C:COCCCOC C:COCCOCC C:COCCOCO C:N:C:N:NCCC C:N:C:N:NCCO C:N:C:NCCOC C:N:NCCC:CCl C:N:NCCOCC C:NCCOCCC C:NCCOCCO CC:C:C:C:C:C:C CC:C:C:C:C:CCl CCCOCC:CCl CCCOCCN:N CCN:C:N:C:N:N CCNC:C:C:CO CCNCCNCC CCOC:C:C:CN CCOCCCOC CCOCCN:C:N CNC:C:C:COC CNCCNCCN COCC:C:C:CCl COCCN:N:C:N COCCOCCN COCCOCOC ClC:C:C:C:C:C:C ClC:C:C:CCCN ClC:CCCN:C:N ClC:CCOCCO N:C:N:C:NCCO N:NCCOCCO NC:C:C:C:C:C:C NCCOCCCO NCCOCCOC OC:C:C:C:C:C:C OCCCOCOC;26 2 5 3 12 4 8 2 7 6 1 12 2 4 2 2 1 2 1 3 7 8 1 6 3 2 1 12 2 4 2 2 2 4 4 2 2 1 1 1 1 1 2 1 12 8 1 2 2 2 2 2 12 2 4 2 2 2 4 4 2 2 4 4 2 1 1 1 2 1 1 2 1 6 6 1 1 8 2 2 1 1 2 1 2 1 2 2 4 2 2 2 4 4 2 2 4 4 2 2 2 6 4 2 2 1 1 1 2 2 2 1 2 1 5 3 4 2 1 6 2 2 2 1 1 2 2 1 2 1 2 1 1 2 4 4 2 2 4 4 2 2 2 6 4 2 2 2 2 2 4 8 2 2 1 2 2 1 3 2 1 1 1 1 11 3 2 3 4 1 4 2 1 2 1 1 1 4 1 2 2 1 2 2 1 2 4 4 2 2 2 6 4 2 2 2 2 2 4 8 2 2 2 2 2 4 10 2 4 2 1 1 2 1 3 1 2 1 1 1 1 1 4 2 2 2 3 4 2 4 2 1 1 2 2 1 2 1 2 1 1 1 1 1 $$$$ Enviomycin NPC 12051113412D 48 49 0 0 1 0 999 V2000 -2.6875 5.8438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9730 6.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2586 5.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5441 6.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1704 5.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8849 6.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5993 5.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3138 6.2563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0283 5.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5441 7.0813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1704 5.0188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5993 5.0188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7427 6.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0283 5.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4572 5.8438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1717 6.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8862 5.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6006 6.2563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7427 4.6063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7427 3.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4572 3.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4572 2.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1717 3.7813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8862 3.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6006 3.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3151 3.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6006 4.6063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3151 5.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0296 4.6063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3151 5.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0296 6.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7440 5.8438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8862 5.0188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1717 7.0813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7427 7.0813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0296 3.7813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7440 3.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4585 3.7813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7440 2.5438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8862 2.5438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7427 2.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7427 1.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4572 0.8937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1717 1.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1717 2.1312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8861 0.8937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0283 3.3688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8862 7.4938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 7 12 2 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 30 1 0 0 0 0 14 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 17 33 2 0 0 0 0 16 34 1 0 0 0 0 13 35 2 0 0 0 0 26 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 2 0 0 0 0 24 40 2 0 0 0 0 22 41 1 0 0 0 0 22 45 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 2 0 0 0 0 20 47 2 0 0 0 0 34 48 1 0 0 0 0 M END > <Name> Enviomycin > <MolecularFormula> C25H43N13O10 > <MolecularWeight> 685.69 > <ExactMass> 685.3256 > <HeavyAtoms> 48 > <Rings> 2 > <AromaticRings> 0 > <MolecularVolume> 623.48 > <RotatableBonds> 11 > <HydrogenBondDonors> 16 > <HydrogenBondAcceptors> 23 > <SLogP> -5.59 > <SMR> 169.42 > <TPSA> 390.36 > <Fsp3Carbons> 0.60 > <Sp3Carbons> 15 > <MolecularComplexity> 68 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;210;NumericalValues;IDsAndValuesString;C N O C=C C=N C=O CC CN CO C=CC C=CN CC=O CCC CCN CCO CNC N=CN NC=O NCN C=CC=O C=CCN C=CNC CC=CN CCC=O CCCC CCCN CCCO CCNC CNC=N CNC=O CNCN NC=CN NCC=O NCCN NCCO C=CCNC C=CNC=O C=CNCC C=CNCN CC=CNC CCCC=O CCCCC CCCCN CCCCO CCCNC CCNC=N CCNC=O CCNCC CCNCN CNC=CN CNCC=O CNCCN CNCCO CNCNC NC=CC=O NC=CCN NCCC=O NCCCN NCCCO O=CCCO C=CCNCC C=CNCCC C=CNCCN CC=CNC=O CC=CNCN CCCCC=O CCCCCC CCCCCN CCCCNC CCCNC=N CCCNC=O CCCNCC CCCNCN CCNC=CN CCNCC=O CCNCCN CCNCCO CCNCNC CNC=CC=O CNC=CCN CNC=CNC CNCC=CN CNCCC=O CNCCCN CNCCCO CNCCNC N=CNCCN NC=CNC=O NC=CNCN NCCCCN NCCCCO NCCNC=O NCCNCN O=CCCCO O=CCNC=O O=CNCCO C=CCNCC=O C=CCNCCC C=CCNCCN C=CNCCCO C=CNCCNC CCCCCC=O CCCCCCN CCCCCNC CCCCNC=N CCCCNC=O CCCCNCC CCCNC=CN CCCNCC=O CCCNCCC CCCNCCN CCCNCCO CCCNCNC CCNC=CNC CCNCC=CN CCNCCC=O CCNCCCN CCNCCCO CCNCCNC CCNCNCC CNC=CCNC CNC=CNC=O CNC=CNCN CNCCCCN CNCCCCO CNCCCNC CNCCNC=N CNCCNC=O CNCCNCN CNCNCCN N=CNCCC=O N=CNCCCN NC=CNCCN NCC=CNC=O NCC=CNCN NCCCCC=O NCCCCCN NCCCNC=O NCCCNCN NCCNCC=O NCCNCCN NCCNCCO NCNC=CC=O NCNCCC=O O=CC=CNC=O O=CCCNC=O C=CCNCCCC C=CCNCCNC C=CNCCNC=O C=CNCCNCC CCCCCCNC CCCCCNC=N CCCCCNCC CCCCNCC=O CCCCNCCC CCCCNCCN CCCCNCNC CCCNC=CNC CCCNCC=CN CCCNCCC=O CCCNCCCN CCCNCCNC CCCNCNCC CCNC=CNC=O CCNC=CNCN CCNCC=CNC CCNCCCCN CCNCCCCO CCNCCCNC CCNCCNC=N CCNCCNC=O CCNCCNCC CCNCCNCN CCNCNCCN CNC=CNCCN CNCC=CNC=O CNCC=CNCN CNCCCCC=O CNCCCCCN CNCCCCNC CNCCCNC=N CNCCCNC=O CNCCCNCN CNCCNC=CN CNCCNCC=O CNCCNCCN CNCCNCCO CNCCNCNC CNCNCCC=O CNCNCCCN N=CNCCCCN N=CNCCCNC N=CNCCNC=O NC=CCNCC=O NC=CCNCCN NC=CNCCCO NCCCCCC=O NCCCCCCN NCCCCNC=O NCCCNCC=O NCCCNCCN NCCCNCCO NCCNCCC=O NCCNCCCO NCNC=CNC=O NCNCCNC=O O=CCNCCCO O=CNC=CNC=O O=CNCCNC=O OCCCNCCO;25 13 10 1 1 7 16 21 3 1 2 6 10 22 4 9 2 8 2 1 1 2 1 5 5 13 4 19 2 7 3 1 5 7 3 1 2 1 1 1 2 3 6 1 10 3 10 10 3 2 5 14 2 1 1 1 3 4 3 2 2 1 1 1 1 2 1 4 4 3 2 10 1 1 5 16 2 2 1 1 1 1 2 5 2 7 1 2 1 2 1 8 1 1 5 2 1 1 2 1 1 1 2 3 1 1 4 1 4 1 8 2 2 1 2 1 6 3 16 1 1 2 1 2 1 2 1 8 1 1 1 2 1 1 1 1 1 1 1 4 6 2 1 1 1 1 1 2 1 1 1 1 3 1 1 4 1 1 1 1 2 8 1 1 1 2 1 2 4 1 10 9 1 1 1 1 1 1 2 1 1 1 1 1 4 12 2 1 1 1 1 1 1 1 2 1 1 1 1 2 5 1 1 2 1 1 2 1 1 1 $$$$ Levotofisopam NPC 12051113412D 28 30 0 0 0 0 999 V2000 1.7444 -2.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7432 -2.9232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4581 -3.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4563 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1747 -2.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1716 -2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8229 -1.5652 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8329 -3.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6384 -1.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6477 -3.2502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0033 -2.4927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6320 -0.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0298 -1.6835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0296 -0.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0284 -3.3351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3143 -2.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1481 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6547 -4.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 -4.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6896 -5.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2984 -5.8556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0884 -5.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2630 -4.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6989 -6.1583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5235 -6.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1213 -6.6614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3349 -6.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2317 -0.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 5 2 0 0 0 0 13 14 1 0 0 0 0 6 7 1 0 0 0 0 2 15 1 0 0 0 0 1 2 2 0 0 0 0 15 16 1 0 0 0 0 5 8 1 0 0 0 0 9 17 1 0 0 0 0 6 4 2 0 0 0 0 8 18 1 0 0 0 0 7 9 1 0 0 0 0 18 19 2 0 0 0 0 4 1 1 0 0 0 0 19 20 1 0 0 0 0 8 10 2 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 9 11 2 0 0 0 0 22 23 2 0 0 0 0 23 18 1 0 0 0 0 10 11 1 0 0 0 0 22 24 1 0 0 0 0 2 3 1 0 0 0 0 24 25 1 0 0 0 0 7 12 1 6 0 0 0 21 26 1 0 0 0 0 5 6 1 0 0 0 0 26 27 1 0 0 0 0 1 13 1 0 0 0 0 12 28 1 0 0 0 0 M END > <Name> Levotofisopam > <MolecularFormula> C22H26N2O4 > <MolecularWeight> 382.45 > <ExactMass> 382.1893 > <HeavyAtoms> 28 > <Rings> 3 > <AromaticRings> 2 > <MolecularVolume> 366.32 > <RotatableBonds> 6 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 6 > <SLogP> 4.44 > <SMR> 110.87 > <TPSA> 61.64 > <Fsp3Carbons> 0.36 > <Sp3Carbons> 8 > <MolecularComplexity> 54 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;146;NumericalValues;IDsAndValuesString;C N O C:C C=N CC CO NN C:C:C C:CC C:CO C=NN CC=N CCC COC C:C:C:C C:C:CC C:C:CO C:CC=N C:CCC C:COC C=NN=C CC:CC CC=NN CCC=N CCCC OC:CO C:C:C:C:C C:C:C:CC C:C:C:CO C:C:CC=N C:C:CCC C:C:COC C:CC=NN C:CCC:C C:CCC=N C:CCCC C=NN=CC CC:C:CO CC:CC=N CC:CCC CCC=NN CCCC=N CCCCC COC:CO C:C:C:C:C:C C:C:C:C:CC C:C:C:C:CO C:C:C:CC=N C:C:C:CCC C:C:C:COC C:C:CC=NN C:C:CCC:C C:C:CCC=N C:C:CCCC C:CC=NN=C C:CCC:CC C:CCC=NN C=NN=CCC CC:C:C:CO CC:C:COC CC:CC=NN CC:CCC=N CC:CCCC CC=NN=CC CCC:C:CO CCC:CC=N CCC:CCC CCCC=NN COC:COC N=CC:C:CO C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:C:CO C:C:C:C:CC=N C:C:C:C:CCC C:C:C:C:COC C:C:C:CC=NN C:C:C:CCC:C C:C:C:CCC=N C:C:C:CCCC C:C:CC=NN=C C:C:CCC:C:C C:C:CCC:CC C:C:CCC=NN C:CC=NN=CC C:CCC:C:CO C:CCC:CCC C:CCC=NN=C C=NN=CCCC CC:C:C:C:CO CC:C:C:COC CC=NN=CCC CCC:C:C:CO CCC:C:COC CCC:CC=NN CCC:CCC=N CCC:CCCC CCCC:C:CO CCCC:CC=N COC:C:CC=N N=CC:C:C:CO N=CCC:C:CO NN=CC:C:CO C:C:C:C:C:CC=N C:C:C:C:C:CCC C:C:C:C:C:COC C:C:C:C:CC=NN C:C:C:C:CCC:C C:C:C:C:CCC=N C:C:C:C:CCCC C:C:C:CC=NN=C C:C:C:CCC:C:C C:C:C:CCC:CC C:C:C:CCC=NN C:C:CC=NN=CC C:C:CCC:C:CO C:C:CCC:CCC C:C:CCC=NN=C C:CC=NN=CCC C:CCC:C:C:CO C:CCC:C:COC C:CCC:CCC=N C:CCC:CCCC C:CCC=NN=CC C=NN=CC:C:CO CC:C:C:C:C:C:C CC:C:C:C:C:CC CC:C:C:C:COC CC:CC=NN=CC CC:CCC:C:CO CC=NN=CCCC CCC:C:C:C:CO CCC:C:C:COC CCCC:C:C:CO CCCC:C:COC CCCC:CC=NN COC:C:C:CC=N COC:C:CC=NN COC:C:CCC=N N=CC:C:C:C:CO N=CCC:C:C:CO NN=CC:C:C:CO NN=CCC:C:CO OC:C:C:C:C:C:C OC:C:C:C:C:CO;22 2 4 12 2 7 8 1 12 6 8 2 4 6 4 12 6 8 4 8 8 1 1 4 2 4 2 12 6 8 4 8 8 4 4 2 4 4 3 1 3 2 1 1 4 2 6 8 4 8 8 4 8 2 4 4 2 2 2 6 3 1 1 2 4 4 2 2 1 2 2 2 3 4 4 8 8 4 8 2 4 4 4 2 2 7 4 4 1 1 3 6 4 8 4 1 1 2 2 2 2 4 1 2 2 4 4 4 8 2 4 4 8 2 2 8 4 4 1 8 8 4 2 4 2 2 3 1 3 1 1 2 4 8 4 2 1 4 2 1 2 2 4 1 4 2 $$$$ Hydrocortisone phosphate NPC 12051113412D 33 36 0 0 0 0 999 V2000 0.2369 0.3597 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2369 -0.4681 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0448 0.6194 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4882 0.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2255 1.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4882 -0.8821 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0219 -0.7194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4986 -0.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0448 1.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0382 0.6194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1960 0.3597 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1960 -0.4681 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4882 -1.7099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5271 1.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4196 1.6385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9097 0.7736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9097 -0.8821 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1960 -2.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2437 1.4101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9097 -1.7099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6290 -0.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9097 -0.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8232 1.9611 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.6290 -2.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3426 -0.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2123 2.4035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5482 1.6186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4311 2.5234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3426 -1.7099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0621 -2.1238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1960 -1.2931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2369 -1.2931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4882 -0.0571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 1 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 1 0 0 0 3 10 1 6 0 0 0 4 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 11 16 1 1 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 1 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 29 30 2 0 0 0 0 7 8 1 0 0 0 0 11 12 1 0 0 0 0 18 20 1 0 0 0 0 25 29 1 0 0 0 0 12 31 1 6 0 0 0 2 32 1 6 0 0 0 6 33 1 1 0 0 0 M END > <Name> Hydrocortisone phosphate > <MolecularFormula> C21H31O8P > <MolecularWeight> 442.44 > <ExactMass> 442.1757 > <HeavyAtoms> 30 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 404.65 > <RotatableBonds> 4 > <HydrogenBondDonors> 4 > <HydrogenBondAcceptors> 8 > <SLogP> 3.10 > <SMR> 107.29 > <TPSA> 141.36 > <Fsp3Carbons> 0.81 > <Sp3Carbons> 17 > <MolecularComplexity> 55 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;87;NumericalValues;IDsAndValuesString;C O P C=C C=O CC CO O=P OP C=CC CC=O CCC CCO COP O=PO OPO C=CC=O C=CCC CC=CC CCC=O CCCC CCCO CCOP COP=O COPO O=CCO C=CCCC CC=CC=O CC=CCC CCCC=O CCCCC CCCCO CCCOP CCOP=O CCOPO O=CCOP OCCCO C=CCCCC C=CCCCO CC=CCCC CCC=CC=O CCC=CCC CCCCC=O CCCCCC CCCCCO CCCCOP CCCOP=O CCCOPO O=CCOP=O O=CCOPO OCCCCO OCCCOP C=CCCCC=O C=CCCCCC CC=CCCCC CC=CCCCO CCC=CCCC CCCC=CC=O CCCCCC=O CCCCCCC CCCCCCO CCCCCOP CCCCOP=O CCCCOPO O=CCCCCO O=POCCCO OCCCCCC OCCCOPO C=CCCCCCC C=CCCCCCO CC=CCCCCC CCC=CCCCC CCC=CCCCO CCCC=CCCC CCCCC=CC=O CCCCCCC=O CCCCCCCC CCCCCCCO CCCCCCOP CCCCCOP=O CCCCCOPO O=CC=CCCCC O=CC=CCCCO O=CCCCCCC O=CCCCCCO OCCCCCCC OCCCCCCO;21 8 1 1 2 23 3 1 3 3 4 35 6 1 3 3 1 5 2 3 51 9 1 1 2 2 5 2 6 5 65 14 1 1 2 1 1 6 1 4 4 3 7 72 18 2 1 2 1 2 1 1 1 10 6 1 4 3 8 95 17 4 2 4 1 1 8 2 17 1 10 7 1 1 5 10 117 25 4 4 8 1 1 4 1 2 2 $$$$ Betamicin NPC 12051113412D 33 35 0 0 0 0 999 V2000 -2.2375 -7.4687 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6500 -6.7543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4750 -6.7543 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8875 -7.4687 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4750 -8.1832 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6500 -8.1832 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8875 -6.0398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7125 -6.0398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7125 -7.4687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8875 -8.8977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2375 -8.8977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4125 -7.4687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5875 -7.4687 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0626 -7.4687 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6500 -6.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1750 -6.7543 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1750 -8.1832 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6500 -8.1832 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5875 -6.0398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5875 -8.8977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8876 -7.4687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0625 -8.8977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 -9.6122 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7126 -10.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3001 -9.6122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0625 -10.3266 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4750 -11.0411 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3001 -11.0411 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2375 -10.3266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0625 -11.7556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 -12.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3001 -11.8661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0145 -11.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 3 7 1 1 0 0 0 7 8 1 0 0 0 0 4 9 1 6 0 0 0 5 10 1 1 0 0 0 6 11 1 6 0 0 0 1 12 1 6 0 0 0 16 13 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 14 18 1 0 0 0 0 16 19 1 1 0 0 0 17 20 1 1 0 0 0 14 21 1 1 0 0 0 18 22 1 6 0 0 0 25 23 1 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 24 28 1 0 0 0 0 26 29 1 1 0 0 0 27 30 1 6 0 0 0 30 31 1 0 0 0 0 28 32 1 6 0 0 0 28 33 1 1 0 0 0 23 22 1 1 0 0 0 13 12 1 6 0 0 0 M END > <Name> Betamicin > <MolecularFormula> C19H38N4O10 > <MolecularWeight> 482.53 > <ExactMass> 482.2588 > <HeavyAtoms> 33 > <Rings> 3 > <AromaticRings> 0 > <MolecularVolume> 432.08 > <RotatableBonds> 6 > <HydrogenBondDonors> 10 > <HydrogenBondAcceptors> 14 > <SLogP> -1.42 > <SMR> 119.42 > <TPSA> 252.53 > <Fsp3Carbons> 1.00 > <Sp3Carbons> 19 > <MolecularComplexity> 56 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;111;NumericalValues;IDsAndValuesString;C N O CC CN CO CCC CCN CCO CNC COC OCO CCCC CCCN CCCO CCNC CCOC COCO NCCO OCCO CCCCC CCCCN CCCCO CCCNC CCCOC CCOCC CCOCO CNCCO COCCN COCCO COCOC NCCCN NCCCO OCCCO CCCCCC CCCCCN CCCCCO CCCCOC CCCOCC CCCOCO CCOCCN CCOCCO CCOCOC CNCCCO COCCCN COCCCO NCCCCO NCCOCO OCCCCO OCCOCO CCCCCCC CCCCCCN CCCCCCO CCCCCOC CCCCOCC CCCCOCO CCCOCCC CCCOCCN CCCOCCO CCCOCOC CCOCCCN CCOCCCO CCOCOCC CNCCCOC COCCCCN COCCCCO COCCCOC COCOCCN COCOCCO NCCCCCN NCCCCCO NCCCOCO NCCOCCO OCCCCCO OCCCOCO OCCOCCO CCCCCCOC CCCCCOCC CCCCCOCO CCCCOCCC CCCCOCCN CCCCOCCO CCCCOCOC CCCOCCCN CCCOCCCO CCCOCOCC CCOCCCCN CCOCCCCO CCOCCCNC CCOCCCOC CCOCOCCN CCOCOCCO CNCCCOCO COCCCCCO COCCCOCO COCOCCCN COCOCCCO NCCCCCCC NCCCCCCO NCCCCOCO NCCCOCCC NCCCOCCN NCCCOCCO NCCOCCCO OCCCCCCC OCCCCCCO OCCCCCOC OCCCCOCC OCCCCOCO OCCCOCCC OCCCOCCO;19 4 10 16 5 14 15 7 24 1 4 2 12 8 20 2 11 4 5 10 10 5 18 3 11 7 7 2 3 8 2 1 6 6 2 5 12 7 10 7 3 11 7 3 3 5 5 3 6 4 1 3 5 10 8 5 4 3 7 7 3 6 6 3 4 6 1 3 4 1 3 1 3 2 3 4 4 11 4 8 2 6 5 2 3 12 4 5 3 2 5 7 1 3 2 1 3 2 4 4 2 1 3 2 3 2 2 4 2 2 5 $$$$ Ecomustine NPC 12051113412D 20 20 0 0 1 0 999 V2000 -0.7687 0.2812 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1812 0.9957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0063 0.9957 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4188 0.2812 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0063 -0.4332 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1812 -0.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4188 1.7102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0062 2.4247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2438 0.2812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4188 -1.1477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0062 -1.8622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4187 -2.5766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1812 -1.8622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7688 -1.1477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7687 -2.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0563 -2.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4688 -3.2911 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0563 0.2812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4688 -0.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0562 -1.1477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 3 7 1 1 0 0 0 7 8 1 0 0 0 0 4 9 1 6 0 0 0 5 10 1 1 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 1 18 1 6 0 0 0 18 19 1 0 0 0 0 14 20 2 0 0 0 0 M END > <Name> Ecomustine > <MolecularFormula> C10H18ClN3O6 > <MolecularWeight> 311.72 > <ExactMass> 311.0884 > <HeavyAtoms> 20 > <Rings> 1 > <AromaticRings> 0 > <MolecularVolume> 264.87 > <RotatableBonds> 8 > <HydrogenBondDonors> 3 > <HydrogenBondAcceptors> 9 > <SLogP> 1.40 > <SMR> 72.44 > <TPSA> 122.76 > <Fsp3Carbons> 0.90 > <Sp3Carbons> 9 > <MolecularComplexity> 75 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;127;NumericalValues;IDsAndValuesString;C Cl N O C=O CC CCl CN CO N=O NN CCC CCCl CCN CCO CNC CNN COC NC=O NCN NN=O OCO CCCC CCCN CCCO CCNC CCNN CCOC CNC=O CNCN CNN=O COCO ClCCN NCCO NCNN NNC=O OCCO CCCCC CCCCN CCCCO CCCNC CCCOC CCNC=O CCNCN CCNN=O CCOCC CCOCO CNCCCl CNCCO CNCNC CNCNN COCCO COCOC ClCCNN NCCCO NCNN=O O=CNN=O OCCCO CCCCCC CCCCCO CCCCNC CCCCOC CCCNC=O CCCNCN CCCOCC CCCOCO CCNCNC CCNCNN CCOCCO CCOCOC CNCCCO CNCNN=O COCCCN ClCCNC=O ClCCNCN ClCCNN=O NCCCCO NCNCCO O=CNCCO OCCCCO OCCOCO CCCCCCO CCCCCOC CCCCNC=O CCCCNCN CCCNCNC CCCNCNN CCCOCCO CCCOCOC CCNCNCC CCNCNN=O CCOCCCN CNCCCCO CNCCCOC CNCNCCCl CNCNCCO COCCCCO COCOCCO NCCCOCO NCNCCCO NNCNCCO O=CNCCCO OCCCCCO CCCCCCOC CCCCNCNC CCCCNCNN CCCNCNCC CCCNCNN=O CCNCNCCCl CCNCNCCO CCOCCCCO CCOCCCNC CNCCCOCO CNCNCCCO COCCCCCO COCCCNC=O COCCCNCN COCOCCCN NCCCOCCC NCCCOCCO NCNCCCCO NNCNCCCO O=CNCCCCO O=NNCNCCO OCCCCCCO OCCCCCOC OCCCCOCC;10 1 3 6 1 6 1 4 6 1 1 4 1 3 7 2 2 2 2 1 1 1 3 2 6 3 1 4 2 2 2 2 1 1 1 1 2 2 1 5 2 3 3 3 1 2 2 1 1 1 1 2 1 1 3 1 1 1 1 3 1 1 2 2 1 1 3 2 2 2 3 1 3 1 1 1 1 1 1 2 2 3 2 1 1 2 2 1 1 2 2 2 1 3 1 1 2 2 1 3 1 3 1 2 1 1 2 2 2 1 1 2 1 3 1 3 3 1 1 2 1 3 1 1 2 1 1 $$$$ Promegestone NPC 12051113412D 26 29 0 0 1 0 999 V2000 3.2852 2.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8098 1.4267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9882 1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6420 2.2502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5128 0.8271 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5244 1.6520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9977 0.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5128 -0.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7281 -0.2528 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0137 -0.6653 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0137 -1.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7008 -1.9028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4153 -1.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1297 -1.9028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8442 -1.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5587 -1.9028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8442 -0.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1297 -0.2528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4153 -0.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7008 -0.2528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7008 0.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0137 0.9847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7281 0.5722 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6694 1.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7281 -1.0778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0137 0.1597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 6 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 13 19 1 0 0 0 0 19 20 2 0 0 0 0 10 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 5 23 1 0 0 0 0 9 23 1 0 0 0 0 23 24 1 1 0 0 0 9 25 1 6 0 0 0 10 26 1 1 0 0 0 5 3 1 1 0 0 0 M END > <Name> Promegestone > <MolecularFormula> C22H30O2 > <MolecularWeight> 326.47 > <ExactMass> 326.2246 > <HeavyAtoms> 24 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 346.74 > <RotatableBonds> 2 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 2 > <SLogP> 5.18 > <SMR> 95.54 > <TPSA> 34.14 > <Fsp3Carbons> 0.73 > <Sp3Carbons> 16 > <MolecularComplexity> 35 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;58;NumericalValues;IDsAndValuesString;C O C=C C=O CC C=CC CC=O CCC C=CC=C C=CC=O C=CCC CC=CC CCC=O CCCC C=CC=CC C=CCCC CC=CC=O CC=CCC CCCC=O CCCCC C=CC=CC=O C=CC=CCC C=CCCC=O C=CCCCC CC=CC=CC CC=CCCC CCC=CC=O CCC=CCC CCCCC=O CCCCCC C=CC=CCCC C=CCCCC=C C=CCCCC=O C=CCCCCC CC=CC=CC=O CC=CC=CCC CC=CCCC=O CC=CCCCC CCC=CCCC CCCC=CC=O CCCCCC=O CCCCCCC C=CC=CCCCC C=CCCCC=CC C=CCCCCC=O C=CCCCCCC CC=CC=CCCC CC=CCCCCC CCC=CC=CC=O CCC=CC=CCC CCC=CCCC=O CCC=CCCCC CCCC=CCCC CCCCC=CC=O CCCCCCC=O CCCCCCCC O=CC=CCCCC O=CCCCCCC;22 2 2 2 23 7 4 32 1 1 8 6 5 44 3 9 2 14 5 51 1 4 1 12 2 12 2 6 5 51 4 1 1 15 2 5 2 21 13 1 6 60 9 3 2 15 5 25 3 3 3 23 7 1 5 64 2 4 $$$$ Eplerenone NPC 12051113412D 32 37 0 0 0 0 999 V2000 -0.9043 -1.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9043 -2.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1921 -3.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1921 -1.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5199 -1.9210 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5164 -2.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2252 -3.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9421 -2.7522 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9457 -1.9319 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9627 -0.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6760 -0.6992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6625 -1.5294 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4648 -0.4570 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2314 -1.5125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2376 -0.6823 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5155 -1.0920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9481 0.2839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1926 -0.1615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4732 0.8544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2583 0.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6181 -3.1597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5252 -3.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5210 -4.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2378 -2.9170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0337 -3.1295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1014 -2.3998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9377 -1.1043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3112 -1.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0185 0.8676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6544 -2.3544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4430 -1.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9388 -1.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15 14 1 0 0 0 0 14 16 1 6 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 13 17 1 6 0 0 0 14 9 1 0 0 0 0 13 18 1 1 0 0 0 3 6 2 0 0 0 0 17 19 1 0 0 0 0 5 4 1 0 0 0 0 18 20 1 0 0 0 0 19 20 1 0 0 0 0 9 12 1 0 0 0 0 2 21 2 0 0 0 0 11 10 1 0 0 0 0 8 22 1 6 0 0 0 10 15 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 5 6 1 0 0 0 0 24 25 1 0 0 0 0 5 26 1 1 0 0 0 1 2 1 0 0 0 0 9 27 1 1 0 0 0 1 4 1 0 0 0 0 11 28 1 1 0 0 0 2 3 1 0 0 0 0 20 29 2 0 0 0 0 12 30 1 6 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 12 31 1 0 0 0 0 31 32 1 0 0 0 0 32 13 1 0 0 0 0 15 16 1 6 0 0 0 M END > <Name> Eplerenone > <MolecularFormula> C24H30O6 > <MolecularWeight> 414.49 > <ExactMass> 414.2042 > <HeavyAtoms> 30 > <Rings> 6 > <AromaticRings> 0 > <MolecularVolume> 391.78 > <RotatableBonds> 2 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 6 > <SLogP> 3.98 > <SMR> 106.69 > <TPSA> 84.27 > <Fsp3Carbons> 0.79 > <Sp3Carbons> 19 > <MolecularComplexity> 46 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;106;NumericalValues;IDsAndValuesString;C O C=C C=O CC CO C=CC CC=O CCC CCO COC O=CO C=CC=O C=CCC CC=CC CCC=O CCCC CCCO CCOC COC=O C=CCCC C=CCCO CC=CC=O CC=CCC CCCC=O CCCCC CCCCO CCCOC CCOC=O CCOCC C=CCCC=O C=CCCCC C=CCCCO CC=CCCC CC=CCCO CCC=CC=O CCC=CCC CCCCC=O CCCCCC CCCCCO CCCCOC CCCOC=O CCCOCC O=CCCCO OCCCCO C=CCCCCC C=CCCCCO C=CCCCOC C=CCCOCC CC=CCCC=O CC=CCCCC CC=CCCCO CCC=CCCC CCC=CCCO CCCC=CC=O CCCCCC=O CCCCCCC CCCCCCO CCCCCOC CCCCOC=O CCCCOCC CCCOCCC COCCCC=O COCCCCO O=CC=CCCO O=CCCCCO O=CCCCOC OCCCCCC OCCCCCO C=CCCCCC=O C=CCCCCCC C=CCCCCCO C=CCCOCCC CC=CCCCCC CC=CCCCCO CC=CCCCOC CC=CCCOCC CCC=CCCC=O CCC=CCCCC CCC=CCCCO CCCC=CCCC CCCC=CCCO CCCCC=CC=O CCCCCCC=O CCCCCCCC CCCCCCCO CCCCCCOC CCCCCOC=O CCCCCOCC CCCCOCCC CCOCCCC=O CCOCCCCO COCCC=CC=O COCCCCC=O COCCCCCC COCCCCCO COCCCCOC O=CC=CCCC=O O=CC=CCCCC O=CC=CCCCO O=CCCCCCO O=CCCCCOC O=COCCCCO OCCCCCCC OCCCCCCO OCCCCCOC;24 6 1 3 25 6 3 4 38 9 2 2 1 5 2 4 55 16 7 2 6 1 2 6 5 72 21 11 3 4 1 5 2 5 1 4 4 10 87 26 19 4 12 2 2 9 1 2 1 1 5 2 7 1 5 18 109 31 26 4 15 6 1 4 1 1 1 7 1 1 15 2 1 11 1 2 1 1 7 2 4 1 5 17 133 34 37 5 18 17 1 4 1 1 7 2 2 1 1 1 2 1 1 6 3 2 $$$$ Atizoram NPC 12051113412D 23 26 0 0 1 0 999 V2000 2.7594 3.3703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4739 2.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1883 3.3703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4739 2.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1883 1.7203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9028 2.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9028 2.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1883 4.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9028 4.6078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6173 1.7203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3317 2.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6173 0.8953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3317 0.4827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0462 0.8953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0462 1.7203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7607 0.4828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0449 2.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2438 2.3124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6091 2.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2494 3.4231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0193 2.7027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0894 4.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7498 2.3324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 2 4 2 0 0 0 0 3 7 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 6 10 1 0 0 0 0 11 10 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 1 17 1 0 0 0 0 20 17 1 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 22 20 1 0 0 0 0 21 22 1 0 0 0 0 23 21 1 0 0 0 0 M END > <Name> Atizoram > <MolecularFormula> C18H24N2O3 > <MolecularWeight> 316.39 > <ExactMass> 316.1787 > <HeavyAtoms> 23 > <Rings> 4 > <AromaticRings> 1 > <MolecularVolume> 297.43 > <RotatableBonds> 4 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 5 > <SLogP> 3.51 > <SMR> 88.49 > <TPSA> 59.59 > <Fsp3Carbons> 0.61 > <Sp3Carbons> 11 > <MolecularComplexity> 62 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;121;NumericalValues;IDsAndValuesString;C N O C:C C=O CC CN CO C:C:C C:CC C:CO CCC CCN CCO CNC COC NC=O NCN C:C:C:C C:C:CC C:C:CO C:CCC C:COC CCCC CCCN CCCO CCNC CCOC CNC=O CNCN OC:CO C:C:C:C:C C:C:C:CC C:C:C:CO C:C:CCC C:C:COC C:CCCN C:COCC CC:C:CO CCCCC CCCCO CCCNC CCCOC CCNC=O CCNCN CNCNC COC:CO NCCCN C:C:C:C:C:C C:C:C:C:CC C:C:C:C:CO C:C:C:CCC C:C:C:COC C:C:CCCN C:C:COCC C:CCCNC C:COCCC CC:C:C:CO CC:C:COC CCC:C:CO CCCCCC CCCCCO CCCCOC CCCNC=O CCCNCN CCNCNC CCOC:CO COC:COC C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:C:CO C:C:C:C:CCC C:C:C:C:COC C:C:C:CCCN C:C:C:COCC C:C:CCCNC C:C:COCCC C:CCCNC=O C:CCCNCN C:COCCCC CC:C:C:C:CO CC:C:C:COC CCC:C:C:CO CCC:C:COC CCCCCCC CCCCCOC CCCNCNC CCCOC:CO CCOC:COC NCCC:C:CO NCCCNC=O OCCCCCC C:C:C:C:C:CCC C:C:C:C:C:COC C:C:C:C:CCCN C:C:C:C:COCC C:C:C:CCCNC C:C:C:COCCC C:C:CCCNC=O C:C:CCCNCN C:C:COCCCC C:CCCNCNC C:COCCCCC CC:C:C:C:C:C:C CC:C:C:C:COC CC:C:C:COCC CCC:C:C:C:CO CCC:C:C:COC CCCCCCCC CCCCCCCO CCCCOC:CO CCCNCNCC CCCOC:COC CNCCC:C:CO COC:C:CCCN COCCCCCC NCCC:C:C:CO O=CNCCCNC OC:C:C:C:C:C:C OC:C:C:C:C:CO OCCCCCCC;18 2 3 6 1 11 4 4 6 2 4 14 2 2 2 2 2 1 6 2 4 4 4 14 4 3 2 2 2 2 1 6 2 4 4 4 4 4 1 10 4 4 3 2 2 1 2 1 1 2 4 4 4 4 4 4 6 2 1 2 7 4 4 4 2 1 2 1 1 1 2 4 4 4 4 4 6 4 4 8 1 2 4 2 6 4 2 3 2 2 1 4 2 2 4 4 4 6 4 4 8 2 8 1 1 4 2 4 2 1 4 1 3 2 2 4 4 1 2 1 2 $$$$ Meropenem NPC 12051113412D 28 30 0 0 0 0 999 V2000 -1.8523 -4.1643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8523 -3.2814 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6541 -4.1643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7353 -4.1643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7353 -3.2814 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2721 -2.9114 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6541 -3.3108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2083 -4.6223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1515 -4.6815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3784 -2.9158 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2721 -2.1842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1900 -2.9136 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4926 -4.5819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3858 -5.3036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3926 -2.0984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9474 -3.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0696 -3.3823 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8053 -2.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3134 -4.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4738 -3.3361 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2301 -4.2106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3273 -3.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -3.6008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3273 -2.3062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7904 -3.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4835 -4.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9283 -2.4570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6580 -2.4778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 1 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 10 15 1 1 0 0 0 10 16 1 0 0 0 0 17 12 1 1 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 1 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 20 21 1 0 0 0 0 2 27 1 6 0 0 0 5 28 1 1 0 0 0 M END > <Name> Meropenem > <MolecularFormula> C17H25N3O5S > <MolecularWeight> 383.46 > <ExactMass> 383.1515 > <HeavyAtoms> 26 > <Rings> 3 > <AromaticRings> 0 > <MolecularVolume> 350.48 > <RotatableBonds> 5 > <HydrogenBondDonors> 3 > <HydrogenBondAcceptors> 8 > <SLogP> 1.12 > <SMR> 98.65 > <TPSA> 110.18 > <Fsp3Carbons> 0.71 > <Sp3Carbons> 12 > <MolecularComplexity> 68 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;274;NumericalValues;IDsAndValuesString;C N O S C=C C=O CC CN CO CS C=CC C=CN C=CS CC=O CCC CCN CCO CCS CNC CSC NC=O O=CO C=CC=O C=CCC C=CCO C=CNC C=CSC CC=CC CC=CN CC=CS CCC=O CCCC CCCN CCCO CCCS CCNC CCSC CNC=O NC=CS NCC=O NCCN NCCO NCCS C=CCCC C=CCCN C=CNC=O C=CNCC C=CSCC CC=CC=O CC=CCC CC=CCO CC=CNC CC=CSC CCC=CN CCCC=O CCCCC CCCCN CCCCO CCCCS CCCNC CCCSC CCNC=O CCNCC CCSCC CNC=CS CNCC=O CNCCN CNCCO CNCCS CSC=CN CSCCN NCCC=O NCCCO NCCCS O=CC=CS O=CCCO OCC=CS C=CCCCC C=CCCNC C=CNCCC C=CSCCC C=CSCCN CC=CCCC CC=CCCN CC=CNC=O CC=CNCC CC=CSCC CCC=CC=O CCC=CCO CCC=CNC CCCC=CN CCCCC=O CCCCCC CCCCCN CCCCCO CCCCCS CCCCNC CCCCSC CCCNC=O CCCNCC CCCSCC CCNC=CS CCNCC=O CCNCCN CCNCCO CCNCCS CCSC=CN CCSCCN CNC=CSC CNCCC=O CNCCCN CNCCCO CNCCCS CNCCNC CNCCSC CSC=CC=O CSC=CCO CSCCCN NCCCCS O=CCCCS O=CCCNC O=CCNC=O O=CNC=CS O=CNCCO C=CCCCC=O C=CCCCCC C=CCCCCN C=CCCCCO C=CNCCC=O C=CNCCCC C=CNCCCN C=CNCCCO C=CSCCCC C=CSCCCN C=CSCCNC CC=CCCCC CC=CCCNC CC=CNCCC CC=CSCCC CC=CSCCN CCC=CNC=O CCC=CNCC CCCC=CC=O CCCC=CCO CCCC=CNC CCCCC=CN CCCCCCS CCCCCNC CCCCCSC CCCCNC=O CCCCNCC CCCCSCC CCCNC=CS CCCNCC=O CCCNCCC CCCNCCN CCCNCCO CCCSC=CN CCCSCCC CCCSCCN CCNC=CSC CCNCCC=O CCNCCCN CCNCCCO CCNCCCS CCNCCNC CCNCCSC CCSC=CC=O CCSC=CCO CCSC=CNC CCSCCCN CCSCCNC CNC=CCCN CNCCCCS CNCCCSC CSC=CNC=O CSCCCC=O CSCCCCN NC=CSCCN NCCC=CC=O NCCC=CCO NCCCCCS NCCNCCS O=CCCCCS O=CCNCCS O=CNCCCO O=CNCCCS OCCCCCS OCCCNCC SC=CNCCC SCCCNCC C=CCCCCNC C=CSCCCC=O C=CSCCCCN C=CSCCNCC CC=CCCCC=O CC=CCCCCC CC=CCCCCN CC=CCCCCO CC=CCCNC=O CC=CNCCCC CC=CNCCCO CC=CSCCCC CC=CSCCCN CC=CSCCNC CCC=CNCCC CCCCC=CC=O CCCCC=CCO CCCCC=CNC CCCCCC=CN CCCCCCSC CCCCCNCC CCCCCSCC CCCCNC=CS CCCCNCC=O CCCCNCCC CCCCNCCO CCCCSC=CN CCCCSCCC CCCCSCCN CCCNC=CSC CCCNCCCO CCCNCCCS CCCNCCNC CCCSC=CC=O CCCSC=CCO CCCSC=CNC CCCSCCCN CCCSCCNC CCNC=CCCN CCNC=CSCC CCNCCSCC CCSC=CNC=O CCSCCCC=O CCSCCCCN CCSCCCNC CNC=CSCCN CNCCC=CC=O CNCCC=CCO CNCCCCCS CNCCCCSC CNCCNCCS CNCCSC=CN CSC=CNCCC CSCCCCC=O CSCCCCCN CSCCCCCO CSCCCNC=O CSCCCNCC CSCCNCC=O CSCCNCCN NC=CCCCC=O NC=CCCCCO NC=CSCCCN NCCCCCNC NCCCSCCN NCCSC=CC=O NCCSC=CCO O=CC=CCCNC O=CCCCCNC O=CCCNC=CS O=CCCNCC=O O=CCCNCCO O=CCNCCCN O=CCNCCCO O=CCNCCCS O=CNC=CCCN OCC=CCCNC OCCCNC=CS OCCCNCCO OCCNCCCN OCCNCCCS SC=CNCCCN SCCCCCNC;17 3 5 1 1 3 12 8 2 2 2 1 1 3 11 8 3 3 7 1 2 1 1 2 1 2 1 1 1 1 3 8 8 2 3 11 3 4 1 2 1 1 1 1 1 1 2 2 1 2 1 1 1 1 3 6 4 1 2 10 3 2 5 2 2 3 3 2 1 1 1 1 2 2 1 1 1 2 1 3 1 1 1 1 1 1 2 2 2 3 1 3 2 3 2 2 8 2 3 7 5 2 4 1 3 2 2 1 2 1 1 3 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 2 1 1 1 2 3 1 1 1 1 1 6 2 1 5 3 4 5 2 1 4 1 2 2 2 1 1 3 1 2 2 2 2 4 3 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 4 2 2 1 1 1 1 4 2 3 2 3 1 3 1 4 2 1 2 1 1 2 3 2 1 4 2 2 1 1 4 2 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 $$$$ Pipecuronium NPC 12051113412D 47 52 0 0 0 0 999 V2000 3.7513 -4.8599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0368 -5.2639 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7651 -4.0384 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7187 -4.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3258 -4.8461 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0368 -6.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4798 -3.6345 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0541 -3.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7582 -3.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1839 -4.0626 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6145 -5.2570 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3327 -4.0211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3188 -6.4962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4763 -2.8130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9054 -3.6622 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0 1.6111 -6.0820 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9000 -4.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6076 -4.4320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7651 -2.4022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6096 -4.0936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9157 -2.8406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9000 -6.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1889 -5.2570 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7651 -1.5806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0506 -2.8165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3276 -3.6967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6407 -2.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1889 -6.0820 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5292 -4.8461 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0 7.3483 -2.8716 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.5257 -6.4928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5257 -4.0211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2369 -5.2639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7557 -2.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1422 -3.0822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5257 -7.3143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2402 -3.6104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9548 -4.8496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2369 -7.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1889 -7.7286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9548 -4.0211 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.9651 -3.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7867 -4.0211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7410 -5.6815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0299 -4.4389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3188 -5.6712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6042 -6.9035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 1 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 1 0 0 0 10 15 1 1 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 1 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 19 24 1 0 0 0 0 19 25 2 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 1 0 0 0 26 30 1 0 0 0 0 28 31 1 6 0 0 0 29 32 1 0 0 0 0 29 33 1 0 0 0 0 30 34 1 0 0 0 0 30 35 1 0 0 0 0 31 36 1 0 0 0 0 32 37 1 0 0 0 0 33 38 1 0 0 0 0 36 39 1 0 0 0 0 36 40 2 0 0 0 0 37 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 7 10 1 0 0 0 0 8 12 1 0 0 0 0 13 16 1 0 0 0 0 23 28 1 0 0 0 0 27 30 1 0 0 0 0 38 41 1 0 0 0 0 1 44 1 6 0 0 0 2 45 1 1 0 0 0 5 46 1 6 0 0 0 16 47 1 6 0 0 0 M CHG 2 30 1 41 1 M END > <Name> Pipecuronium > <MolecularFormula> C35H62N4O4+2 > <MolecularWeight> 602.89 > <ExactMass> 602.4771 > <HeavyAtoms> 43 > <Rings> 6 > <AromaticRings> 0 > <MolecularVolume> 616.42 > <RotatableBonds> 6 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 8 > <SLogP> 7.06 > <SMR> 173.98 > <TPSA> 59.08 > <Fsp3Carbons> 0.94 > <Sp3Carbons> 33 > <MolecularComplexity> 58 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;87;NumericalValues;IDsAndValuesString;C N O C=O CC CN CO CC=O CCC CCN CCO CNC COC O=CO CCCC CCCN CCCO CCNC CCOC COC=O NCCN NCCO CCCCC CCCCN CCCCO CCCNC CCCOC CCNCC CCOC=O CCOCC CNCCN CNCCO COCCN CCCCCC CCCCCN CCCCCO CCCCNC CCCCOC CCCNCC CCCOC=O CCCOCC CCNCCN CCNCCO CCOCCN CNCCNC CNCCOC NCCOC=O CCCCCCC CCCCCCN CCCCCCO CCCCCNC CCCCCOC CCCCNCC CCCCOC=O CCCCOCC CCCNCCN CCNCCNC CCNCCOC CCOCCNC CNCCOC=O NCCCCCC NCCCCCO NCCNCCO OCCCCCC CCCCCCCC CCCCCCCN CCCCCCCO CCCCCCNC CCCCCCOC CCCCCNCC CCCCCOC=O CCCCCOCC CCCCNCCN CCCNCCNC CCNCCNCC CCNCCOC=O CCNCCOCC CNCCCCCC CNCCCCCO CNCCNCCN CNCCNCCO COCCCCCC COCCCCCN COCCNCCN NCCCCCCC NCCCCCCO OCCCCCCC;35 4 4 2 28 14 4 2 35 12 6 18 2 2 52 4 6 28 6 2 4 2 68 9 7 8 6 12 4 4 20 4 2 76 13 12 18 7 8 6 6 10 4 2 20 4 2 100 15 16 26 12 18 7 7 8 32 4 4 4 1 1 4 1 129 19 22 30 16 26 12 12 18 24 4 4 4 2 2 6 12 1 1 4 1 1 1 $$$$ Acarbose NPC 12051113412D 47 50 0 0 0 0 999 V2000 7.1594 -9.7068 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5607 -8.9897 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2936 -9.7179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5756 -10.4165 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3893 -8.9823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1408 -8.2801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4687 -9.7254 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4004 -10.4091 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1668 -11.1374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8129 -9.6920 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5496 -7.5592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0564 -10.4426 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0452 -9.0157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8166 -11.1225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6378 -9.6845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2314 -10.4500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4725 -11.1559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2166 -9.0231 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4924 -9.6660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8153 -9.7402 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8227 -11.1708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7967 -8.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8936 -8.9489 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9047 -10.3757 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0499 -9.7812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7223 -8.9414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4737 -8.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7334 -10.3682 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.4998 -11.0928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2250 -9.7886 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1458 -9.6511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8788 -7.5183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1495 -11.0817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8014 -9.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8125 -10.5057 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.9707 -9.6437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9728 -9.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9840 -10.5132 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2287 -11.2190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5715 -9.8035 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5530 -8.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5790 -11.2303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2548 -9.7960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9579 -7.6558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8016 -9.2039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0477 -9.1411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3925 -9.1007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 1 0 0 0 7 3 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 1 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 6 0 0 0 10 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 6 0 0 0 13 18 1 0 0 0 0 19 15 1 6 0 0 0 16 20 1 0 0 0 0 16 21 1 1 0 0 0 18 22 1 1 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 6 0 0 0 23 26 1 0 0 0 0 23 27 1 1 0 0 0 24 28 1 0 0 0 0 24 29 1 1 0 0 0 30 25 1 0 0 0 0 26 31 1 0 0 0 0 27 32 1 0 0 0 0 28 33 1 6 0 0 0 30 34 1 0 0 0 0 30 35 1 0 0 0 0 31 36 1 0 0 0 0 34 37 2 0 0 0 0 35 38 1 0 0 0 0 35 39 1 6 0 0 0 37 40 1 0 0 0 0 37 41 1 0 0 0 0 38 42 1 1 0 0 0 40 43 1 6 0 0 0 41 44 1 0 0 0 0 8 10 1 0 0 0 0 18 20 1 0 0 0 0 28 31 1 0 0 0 0 38 40 1 0 0 0 0 30 45 1 1 0 0 0 1 2 1 0 0 0 0 7 46 1 1 0 0 0 1 3 1 6 0 0 0 10 47 1 1 0 0 0 M END > <Name> Acarbose > <MolecularFormula> C25H43NO18 > <MolecularWeight> 645.60 > <ExactMass> 645.2480 > <HeavyAtoms> 44 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 558.20 > <RotatableBonds> 9 > <HydrogenBondDonors> 14 > <HydrogenBondAcceptors> 19 > <SLogP> -2.27 > <SMR> 148.93 > <TPSA> 327.38 > <Fsp3Carbons> 0.92 > <Sp3Carbons> 23 > <MolecularComplexity> 51 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;180;NumericalValues;IDsAndValuesString;C N O C=C CC CN CO C=CC CCC CCN CCO CNC COC OCO C=CCC C=CCN C=CCO CC=CC CCCC CCCN CCCO CCNC CCOC COCO NCCO OCCO C=CCCC C=CCCO C=CCNC CC=CCC CC=CCN CC=CCO CCCCC CCCCN CCCCO CCCNC CCCOC CCNCC CCOCC CCOCO CNCCO COCCN COCCO COCOC NCCCO OCCCO C=CCCCO C=CCNCC CC=CCCC CC=CCCO CC=CCNC CCC=CCN CCC=CCO CCCCCC CCCCCN CCCCCO CCCCNC CCCCOC CCCNCC CCCOCC CCCOCO CCNCCO CCOCCN CCOCCO CCOCOC CNCCCO CNCCOC COCCCO COCCOC NCC=CCO NCCCCO NCCOCO OCCCCO OCCOCO C=CCCCCC C=CCCCCO C=CCNCCC C=CCNCCO CC=CCCCO CC=CCNCC CCC=CCCO CCC=CCNC CCCC=CCN CCCC=CCO CCCCCCC CCCCCCN CCCCCCO CCCCCNC CCCCCOC CCCCNCC CCCCOCC CCCCOCO CCCNCCC CCCNCCO CCCOCCC CCCOCCN CCCOCCO CCCOCOC CCNCCCO CCNCCOC CCOCCCO CCOCCNC CCOCCOC CCOCOCC CNCC=CCO CNCCCCO CNCCOCO COCCCCN COCCCCO COCCOCO COCOCCN COCOCCO NCC=CCCO NCCOCCO OCC=CCCO OCCCCCO OCCCOCO OCCNCCO OCCOCCO C=CCNCCCC C=CCNCCCO C=CCNCCOC CC=CCCCCC CC=CCCCCO CC=CCNCCC CC=CCNCCO CCC=CCNCC CCCC=CCNC CCCCCCCO CCCCCCNC CCCCCCOC CCCCCNCC CCCCCOCC CCCCNCCC CCCCNCCO CCCCOCCC CCCCOCCO CCCCOCOC CCCNCCCO CCCNCCOC CCCOCCCO CCCOCCNC CCCOCCOC CCCOCOCC CCNCC=CCO CCNCCCCO CCNCCOCC CCNCCOCO CCOCCCCN CCOCCCCO CCOCCOCC CCOCCOCO CCOCOCCN CCOCOCCO CNCC=CCCO CNCCCCOC CNCCOCCO CNCCOCOC COCCCCOC COCCNCCO COCCOCCO COCCOCOC COCOCCCO NCC=CCCCC NCC=CCCCO NCCCCCCO NCCCCOCC NCCOCCCO OCC=CCCCC OCC=CCCCO OCCC=CCCC OCCC=CCCO OCCCCCCO OCCCCCOC OCCCCOCC OCCCCOCO OCCCNCCO OCCCOCCC OCCCOCCO OCOCCOCO;25 1 18 1 21 2 23 3 17 4 37 1 5 3 2 1 2 2 13 3 31 4 15 5 3 17 2 2 1 3 2 2 9 2 24 3 12 4 10 10 3 1 13 2 2 15 2 2 2 3 2 1 2 4 1 11 2 5 6 13 7 6 1 18 8 2 1 12 2 2 3 1 10 8 1 1 2 2 2 4 1 1 1 1 1 1 7 1 5 4 8 3 2 4 4 1 13 6 4 2 14 1 4 8 2 3 1 1 7 4 1 6 1 1 2 5 7 2 8 1 1 1 1 1 4 4 2 1 1 1 5 2 4 3 3 6 8 3 3 1 4 1 3 12 4 6 2 2 3 6 2 4 2 12 1 1 1 1 2 1 4 3 6 1 1 1 1 1 1 2 2 1 2 4 7 7 3 7 15 2 $$$$ Filipin NPC 12051113412D 46 46 0 0 0 0 999 V2000 0.0625 1.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7770 1.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4914 1.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7770 2.7062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2059 1.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9204 1.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9204 0.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6349 0.2312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6349 -0.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3493 -1.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3493 -1.8313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0638 -2.2438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0638 -3.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6349 -2.2438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3493 -3.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6349 -3.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9204 -3.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2059 -3.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4914 -3.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7770 -3.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0625 -3.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6520 -3.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3664 -3.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0809 -3.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3664 -4.3063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0809 -2.2438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7954 -3.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3664 -1.8313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3664 -1.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6520 -0.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6520 0.2312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0625 0.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6520 -2.2438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0625 -1.0063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7770 0.2312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2059 0.2312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9204 -1.0063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2059 2.7062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0809 -0.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7954 -1.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5099 -0.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2243 -1.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9388 -0.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6533 -1.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0809 0.2312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7783 -1.8313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 11 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 1 1 0 0 0 0 28 33 2 0 0 0 0 30 34 1 0 0 0 0 32 35 1 0 0 0 0 7 36 1 0 0 0 0 9 37 1 0 0 0 0 5 38 1 0 0 0 0 29 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 39 45 1 0 0 0 0 12 46 1 0 0 0 0 M END > <Name> Filipin > <MolecularFormula> C35H58O11 > <MolecularWeight> 654.83 > <ExactMass> 654.3979 > <HeavyAtoms> 46 > <Rings> 1 > <AromaticRings> 0 > <MolecularVolume> 682.55 > <RotatableBonds> 5 > <HydrogenBondDonors> 9 > <HydrogenBondAcceptors> 11 > <SLogP> 4.75 > <SMR> 180.39 > <TPSA> 210.44 > <Fsp3Carbons> 0.69 > <Sp3Carbons> 24 > <MolecularComplexity> 44 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;100;NumericalValues;IDsAndValuesString;C O C=C C=O CC CO C=CC CC=O CCC CCO COC O=CO C=CC=C C=CCC C=CCO CC=CC CCC=O CCCC CCCO CCOC COC=O OCCO C=CC=CC C=CCCC C=CCCO CC=CCC CC=CCO CCCC=O CCCCC CCCCO CCCOC CCOC=O CCOCC COCCO O=CCCO OCCCO C=CC=CC=C C=CC=CCC C=CC=CCO C=CCCCC C=CCCCO C=CCCOC CC=CC=CC CC=CCCC CC=CCCO CCCCC=O CCCCCC CCCCCO CCCCOC CCCOC=O CCCOCC CCOCCO COCCCO O=COCCO C=CC=CC=CC C=CC=CCCC C=CC=CCCO C=CCCCCC C=CCCOC=O C=CCCOCC CC=CC=CCC CC=CC=CCO CC=CCCCC CC=CCCCO CC=CCCOC CCCCCC=O CCCCCCC CCCCCCO CCCCCOC CCCCOCC CCCOCCC CCCOCCO CCOCCCO O=CCCCCO OCCCCCO C=CC=CC=CC=C C=CC=CC=CCC C=CC=CC=CCO C=CC=CCCCC C=CC=CCCCO C=CC=CCCOC C=CCCCCCC C=CCCCCCO C=CCCOCCC CC=CC=CC=CC CC=CC=CCCC CC=CC=CCCO CC=CCCCCC CC=CCCOC=O CC=CCCOCC CCCCCCC=O CCCCCCCC CCCCCCCO CCCCCCOC CCCCCOCC CCCCOCCC CCCCOCCO CCCOCCCO COCCCCCO OCCCOCCO;35 11 5 1 29 11 11 1 24 21 1 1 4 2 2 6 2 22 22 3 1 1 9 2 1 2 2 2 20 17 3 2 2 1 2 9 3 2 2 1 1 1 5 2 1 2 19 18 2 1 5 1 2 1 7 2 1 1 1 1 2 2 1 1 1 2 18 16 2 4 2 2 4 1 7 2 2 2 1 1 1 1 1 2 4 2 1 1 1 1 2 17 16 2 4 2 2 2 1 2 $$$$ Dihydrocodeine NPC 12051113412D 22 26 0 0 1 0 999 V2000 -2.0652 2.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2718 2.0247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8342 1.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5307 0.8682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4820 0.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7376 -0.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5908 -1.1686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2032 -1.5048 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8073 -0.9574 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6064 -1.1676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1883 -0.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9653 0.2185 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5354 0.8094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1666 0.4294 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7276 1.1443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0887 0.9441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0887 0.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6175 -0.1683 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2664 -0.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8667 -0.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5902 -1.5799 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.4045 -1.7649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 1 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 1 0 0 0 12 14 1 0 0 0 0 14 15 1 1 0 0 0 15 16 1 0 0 0 0 3 16 2 0 0 0 0 16 17 1 0 0 0 0 6 17 2 0 0 0 0 18 17 1 1 0 0 0 9 18 1 0 0 0 0 14 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 8 21 1 6 0 0 0 21 22 1 0 0 0 0 M END > <Name> Dihydrocodeine > <MolecularFormula> C18H23NO3 > <MolecularWeight> 301.38 > <ExactMass> 301.1678 > <HeavyAtoms> 22 > <Rings> 5 > <AromaticRings> 1 > <MolecularVolume> 276.71 > <RotatableBonds> 1 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 4 > <SLogP> 2.87 > <SMR> 84.58 > <TPSA> 44.00 > <Fsp3Carbons> 0.67 > <Sp3Carbons> 12 > <MolecularComplexity> 62 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;225;NumericalValues;IDsAndValuesString;C N O C:C CC CN CO C:C:C C:CC C:CO CCC CCN CCO CNC COC C:C:C:C C:C:CC C:C:CO C:CCC C:COC CC:CC CC:CO CCCC CCCN CCCO CCNC CCOC OC:CO OCCO C:C:C:C:C C:C:C:CC C:C:C:CO C:C:CCC C:C:COC C:CCCC C:CCCN C:CCCO C:COCC CC:C:CO CC:CCC CC:COC CCC:CO CCCCC CCCCN CCCCO CCCNC CCCOC CCNCC COC:CO COCCO C:C:C:C:C:C C:C:C:C:CC C:C:C:C:CO C:C:C:CCC C:C:C:COC C:C:CCCC C:C:CCCN C:C:CCCO C:C:COCC C:CCCCC C:CCCCN C:CCCCO C:CCCNC C:CCCOC C:COCCC C:COCCO CC:C:C:CO CC:C:COC CC:CCCC CC:CCCN CC:CCCO CC:COCC CCC:C:CO CCC:CCC CCC:COC CCCC:CO CCCCCC CCCCCN CCCCCO CCCCNC CCCCOC CCCNCC CCOC:CO COC:COC NCCCCO C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:C:CO C:C:C:C:CCC C:C:C:C:COC C:C:C:CCCC C:C:C:CCCN C:C:C:CCCO C:C:C:COCC C:C:CCCCC C:C:CCCCN C:C:CCCCO C:C:CCCNC C:C:CCCOC C:C:COCCC C:C:COCCO C:CCCCCC C:CCCCNC C:CCCNCC C:CCCOC:C C:COCCCC CC:C:C:C:CO CC:C:C:COC CC:C:COCC CC:CCCCC CC:CCCCN CC:CCCCO CC:CCCNC CC:COCCC CC:COCCO CCC:C:C:CO CCC:C:COC CCC:CCCC CCC:CCCN CCC:CCCO CCC:COCC CCCC:C:CO CCCC:COC CCCCC:CO CCCCCCC CCCCCCN CCCCCCO CCCCCNC CCCCCOC CCCCNCC CCCNCCC CCCOC:CO CCOC:COC CNCCCCO COCCCCN NCCC:C:CO NCCCC:CO NCCCCCO OC:C:CCCO OC:COCCO C:C:C:C:C:CCC C:C:C:C:C:COC C:C:C:C:CCCC C:C:C:C:CCCN C:C:C:C:CCCO C:C:C:C:COCC C:C:C:CCCCC C:C:C:CCCCN C:C:C:CCCCO C:C:C:CCCNC C:C:C:CCCOC C:C:C:COCCC C:C:C:COCCO C:C:CCCCCC C:C:CCCCNC C:C:CCCNCC C:C:CCCOC:C C:C:COCCC:C C:C:COCCCC C:CCCCCC:C C:CCCCCCC C:CCCCCCO C:CCCCNCC C:CCCNCCC C:CCCOC:CO C:COCCC:CC C:COCCCCC C:COCCCCN CC:C:C:C:C:C:C CC:C:C:C:C:CC CC:C:C:C:C:CO CC:C:C:C:COC CC:C:COCCC CC:C:COCCO CC:CCCCCC CC:CCCCNC CC:COCCCC CCC:C:C:C:CO CCC:C:C:COC CCC:C:COCC CCC:CCCCC CCC:CCCCO CCC:CCCNC CCC:COCCC CCC:COCCO CCCC:C:C:CO CCCC:C:COC CCCC:CCCC CCCC:CCCN CCCC:CCCO CCCC:COCC CCCCC:C:CO CCCCC:COC CCCCCC:CO CCCCCCCC CCCCCCCN CCCCCCCO CCCCCCNC CCCCCCOC CCCCCNCC CCCCNCCC CCCCOC:CO CCCOC:COC CCNCCCCO CNCCC:C:CO CNCCCC:CO CNCCCCCN CNCCCCCO CNCCCCOC COC:C:CCCN COC:C:CCCO COC:CCCCN COC:COCCO NCCC:C:C:CO NCCC:CCCC NCCC:CCCO NCCCC:C:CO NCCCCCCO OC:C:C:C:C:C:C OC:C:C:C:C:CO OC:C:CCCCO OC:C:CCCOC OCCCC:COC OCCCCCCC OCCCCCCO;18 1 3 6 12 3 5 6 4 4 16 3 4 3 2 6 4 4 8 4 1 1 20 4 6 6 2 1 1 6 4 4 8 4 10 2 1 3 2 4 1 2 21 7 8 8 3 2 2 1 1 4 4 8 4 10 2 2 4 8 4 2 4 1 4 2 2 2 3 1 1 1 4 2 2 3 16 4 8 13 4 3 2 1 2 1 2 2 8 4 10 2 2 4 8 4 2 4 1 7 2 11 8 2 1 5 2 2 2 2 2 1 2 1 1 2 4 5 2 1 4 5 4 2 11 4 8 10 3 6 1 3 2 4 2 1 2 3 1 1 4 2 10 2 2 4 9 4 2 4 1 7 2 13 8 2 1 1 8 1 6 3 3 1 1 1 4 2 2 1 1 2 4 1 2 3 1 4 2 2 6 1 3 2 2 2 5 3 2 1 6 4 3 2 9 3 4 10 3 5 7 4 3 2 2 4 1 6 4 1 1 2 1 2 1 1 2 1 2 1 1 1 1 4 1 $$$$ Fubrogonium NPC 12051113412D 19 19 0 0 0 0 999 V2000 -2.2950 -1.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9228 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3742 -0.1278 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.8257 0.5627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0647 -0.5793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8010 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6837 0.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9475 -0.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2570 0.4028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3027 1.2265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4793 0.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1698 0.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1241 1.3057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9060 0.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0376 -0.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8528 -0.8313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2251 -0.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0395 0.0365 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.6399 0.4865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 14 19 1 0 0 0 0 M CHG 1 3 1 M END > <Name> Fubrogonium > <MolecularFormula> C14H23BrNO3+ > <MolecularWeight> 333.24 > <ExactMass> 332.0861 > <HeavyAtoms> 19 > <Rings> 1 > <AromaticRings> 1 > <MolecularVolume> 277.55 > <RotatableBonds> 8 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 4 > <SLogP> 4.60 > <SMR> 80.02 > <TPSA> 39.44 > <Fsp3Carbons> 0.64 > <Sp3Carbons> 9 > <MolecularComplexity> 57 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;113;NumericalValues;IDsAndValuesString;Br C N O BrC C:C C:O C=O CC CN CO BrC:C BrC:O C:C:C C:C:O C:CC C:O:C CC:O CC=O CCC CCN CCO CNC COC O=CO BrC:C:C BrC:O:C C:C:C:C C:C:C:O C:C:CC C:C:O:C C:CC=O C:CCO C:O:CC CCCC CCCN CCCO CCNC CCOC COC=O O:CC=O O:CCO BrC:C:C:C BrC:O:C:C BrC:O:CC C:C:C:CC C:C:C:O:C C:C:CC=O C:C:CCO C:C:O:CC C:CCOC C:O:CC=O C:O:CCO CCCCN CCCNC CCCOC CCNCC CCOC=O CCOCC COCC:O NCCCO BrC:C:C:CC BrC:O:C:C:C BrC:O:CC=O BrC:O:CCO C:C:C:C:O:C C:C:C:CC=O C:C:C:CCO C:C:C:O:CC C:C:CCOC C:C:O:CC=O C:C:O:CCO C:CCOCC C:O:CCOC CCCCNC CCCNCC CCCOC=O CCCOCC CCOCC:O CNCCCO COCCCN BrC:C:C:C:O:C BrC:C:C:CC=O BrC:C:C:CCO BrC:O:CCOC C:C:C:CCOC C:C:C:O:CC=O C:C:C:O:CCO C:C:CCOCC C:C:O:CCOC C:CCOCCC C:O:CCOCC CC:C:C:C:O:C CCCCNCC CCCOCC:O CCNCCCO CCOCCCN CNCCCOC NCCCOC=O BrC:C:C:CCOC BrC:O:CCOCC C:C:C:CCOCC C:C:C:O:CCOC C:C:CCOCCC C:C:O:CCOCC C:CCOCCCN C:O:CCOCCC CCNCCCOC CCOCCCNC CNCCCOC=O NCCCOCC:O O=CC:C:C:C:O:C OCC:C:C:C:O:C;1 14 1 3 1 3 2 1 6 4 2 1 1 2 2 1 1 1 1 2 3 3 6 1 1 1 1 1 2 1 2 1 1 1 1 1 1 9 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 3 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 3 2 1 1 2 3 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 2 1 3 1 1 2 2 1 1 2 1 1 2 3 3 1 1 1 $$$$ Dimethisterone NPC 12051113412D 25 28 0 0 1 0 999 V2000 3.1171 -2.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6416 -2.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1662 -1.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6908 -0.9599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7025 -1.7848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1757 -0.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6908 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9062 0.1200 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1917 0.5325 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1917 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5228 1.7700 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5228 2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2373 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9517 1.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6662 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3807 1.7700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6662 0.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9517 0.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2373 0.5325 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2373 -0.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5228 0.1200 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5228 -0.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1917 -1.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9062 -0.7050 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8474 -1.5279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 3 0 0 0 0 3 4 1 0 0 0 0 4 5 1 1 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 8 7 1 1 0 0 0 8 9 1 0 0 0 0 9 10 1 6 0 0 0 10 11 1 0 0 0 0 11 12 1 1 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 13 19 1 0 0 0 0 19 20 1 1 0 0 0 19 21 1 0 0 0 0 9 21 1 0 0 0 0 21 22 1 6 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 4 24 1 0 0 0 0 8 24 1 0 0 0 0 24 25 1 6 0 0 0 M END > <Name> Dimethisterone > <MolecularFormula> C23H32O2 > <MolecularWeight> 340.50 > <ExactMass> 340.2402 > <HeavyAtoms> 25 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 364.04 > <RotatableBonds> 0 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 2 > <SLogP> 4.81 > <SMR> 100.17 > <TPSA> 37.30 > <Fsp3Carbons> 0.78 > <Sp3Carbons> 18 > <MolecularComplexity> 42 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;61;NumericalValues;IDsAndValuesString;C O C#C C=C C=O CC CO C#CC C=CC CC=O CCC CCO C#CCC C#CCO C=CC=O C=CCC CC#CC CC=CC CCC=O CCCC CCCO C#CCCC C=CCCC CC#CCC CC#CCO CC=CC=O CC=CCC CCCC=O CCCCC CCCCO C#CCCCC C=CCCCC CC#CCCC CC=CCCC CCC=CC=O CCC=CCC CCCCC=O CCCCCC CCCCCO C#CCCCCC C=CCCCC=O C=CCCCCC CC#CCCCC CC=CCCCC CCC=CCCC CCCC=CC=O CCCCCC=O CCCCCCC CCCCCCO OCCCCCC C#CCCCCCC C=CCCCCCC CC#CCCCCC CC=CCCCCC CCC=CCCCC CCCC=CCCC CCCCC=CC=O CCCCCCC=O CCCCCCCC CCCCCCCO O=CC=CCCCC;23 2 1 1 1 24 1 2 3 2 36 3 2 1 1 6 1 2 1 51 4 4 5 2 1 2 7 1 66 4 4 5 4 4 5 4 3 76 5 5 1 10 4 6 5 3 3 101 1 9 10 17 5 10 8 2 3 5 117 14 3 $$$$ Gefarnate NPC 12051113412D 29 28 0 0 0 0 999 V2000 -1.6695 0.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9347 -0.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3849 -0.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6733 0.7001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2193 0.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1120 0.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4924 -0.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8313 -0.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2233 0.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8313 -1.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9426 -0.3578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2233 0.7001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5621 -1.5926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2504 -1.5733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6696 0.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2892 -1.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4005 -0.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2892 -0.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1120 0.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9970 0.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8429 -0.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1120 0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9970 0.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7008 -0.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5814 0.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5814 0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2854 1.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2854 2.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9932 0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 M END > <Name> Gefarnate > <MolecularFormula> C27H44O2 > <MolecularWeight> 400.64 > <ExactMass> 400.3341 > <HeavyAtoms> 29 > <Rings> 0 > <AromaticRings> 0 > <MolecularVolume> 477.40 > <RotatableBonds> 15 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 2 > <SLogP> 8.71 > <SMR> 128.52 > <TPSA> 26.30 > <Fsp3Carbons> 0.59 > <Sp3Carbons> 16 > <MolecularComplexity> 29 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;68;NumericalValues;IDsAndValuesString;C O C=C C=O CC CO C=CC CC=O CCC CCO COC O=CO C=CCC C=CCO CC=CC CCC=O CCCC CCCO CCOC COC=O C=CCCC C=CCOC CC=CCC CC=CCO CCCC=O CCCCC CCCCO CCCOC CCOC=O CCOCC C=CCCC=C C=CCCC=O C=CCCCC C=CCCCO C=CCOC=O C=CCOCC CC=CCCC CC=CCOC CCC=CCC CCC=CCO CCCCOC CCCOCC C=CCCC=CC C=CCCCOC C=CCOCCC CC=CCCC=O CC=CCCCC CC=CCCCO CC=CCOC=O CC=CCOCC CCC=CCCC CCC=CCOC CCCC=CCO CCCCOCC C=CCCC=CCC C=CCCC=CCO C=CCCCOCC C=CCOCCCC CC=CCCC=CC CC=CCCCOC CC=CCOCCC CCC=CCCC=O CCC=CCCCC CCC=CCCCO CCC=CCOC=O CCC=CCOCC CCCC=CCCC CCCC=CCOC;27 2 5 1 20 2 15 1 13 2 1 1 7 1 10 1 7 1 2 1 7 1 11 2 1 3 1 1 1 1 3 1 3 1 1 1 11 2 2 1 1 1 9 1 1 2 6 2 2 2 4 1 1 1 3 1 1 1 6 2 2 1 1 1 1 1 2 1 $$$$ Bremazocine NPC 12051113412D 23 26 0 0 0 0 999 V2000 -1.4424 1.7733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5903 1.4020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1317 1.3576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7908 2.5968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3717 0.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4013 0.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8011 0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9769 0.9493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8921 1.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0146 0.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4313 -0.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0398 1.9345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8161 1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4036 0.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2285 0.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5305 2.0675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7412 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1616 0.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7571 -0.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9321 -0.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1775 -0.7727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5053 3.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3783 3.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 13 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 9 17 1 0 0 0 0 9 6 2 0 0 0 0 20 6 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 M END > <Name> Bremazocine > <MolecularFormula> C20H29NO2 > <MolecularWeight> 315.45 > <ExactMass> 315.2198 > <HeavyAtoms> 23 > <Rings> 4 > <AromaticRings> 1 > <MolecularVolume> 314.88 > <RotatableBonds> 3 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 3 > <SLogP> 4.36 > <SMR> 93.73 > <TPSA> 43.70 > <Fsp3Carbons> 0.70 > <Sp3Carbons> 14 > <MolecularComplexity> 60 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;118;NumericalValues;IDsAndValuesString;C N O C:C CC CN CO C:C:C C:CC C:CO CCC CCN CCO CNC C:C:C:C C:C:CC C:C:CO C:CCC CC:CC CCCC CCCN CCCO CCNC NCCO C:C:C:C:C C:C:C:CC C:C:C:CO C:C:CCC C:CCCC C:CCCN CC:C:CO CC:CCC CCCCC CCCCN CCCNC CCNCC CNCCO OCCCC C:C:C:C:C:C C:C:C:C:CC C:C:C:C:CO C:C:C:CCC C:C:CCCC C:C:CCCN C:CCCCC C:CCCCN C:CCCNC CC:C:C:CO CC:CCCC CC:CCCN CCC:C:CO CCC:CCC CCCCCC CCCCNC CCCNCC CCNCCO NCCCCC C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:C:CO C:C:C:C:CCC C:C:C:CCCC C:C:C:CCCN C:C:CCCCC C:C:CCCCN C:C:CCCNC C:CCCCCC C:CCCCNC C:CCCNCC CC:C:C:C:CO CC:CCCCN CC:CCCNC CCC:C:C:CO CCC:CCCC CCC:CCCN CCCC:C:CO CCCCCCC CCCCCCN CCCCCNC CCCCNCC CCCNCCC CCCNCCO CNCCCCC C:C:C:C:C:CCC C:C:C:C:CCCC C:C:C:C:CCCN C:C:C:CCCCC C:C:C:CCCCN C:C:C:CCCNC C:C:CCCCCC C:C:CCCCNC C:C:CCCNCC C:CCCCCC:C C:CCCCCCC C:CCCCNCC C:CCCNCCC C:CCCNCCO CC:C:C:C:C:C:C CC:C:C:C:C:CC CC:CCCCNC CC:CCCNCC CCC:C:C:C:CO CCC:CCCCC CCC:CCCNC CCCC:C:C:CO CCCC:CCCC CCCCC:C:CO CCCCCCCN CCCCCCNC CCCCCNCC CCCCNCCC CCCCNCCO CCNCCCCC CNCCCCCN NCCC:C:C:CO NCCC:CCCC NCCCC:C:CO OC:C:C:C:C:C:C;20 1 2 6 15 3 2 6 4 2 19 4 3 3 6 4 2 8 1 21 7 1 8 1 6 4 2 8 12 2 1 4 14 7 14 5 2 1 1 4 2 8 12 2 6 4 4 2 4 1 3 3 4 13 15 3 5 1 2 1 8 12 2 8 4 4 3 8 4 1 1 2 2 6 3 5 2 1 3 13 11 5 9 4 12 2 8 4 4 6 8 4 1 2 7 5 2 2 1 4 1 3 6 3 2 4 1 1 2 5 24 6 9 1 2 4 2 1 $$$$ Estrone sulfate NPC 12051113412D 27 30 0 0 0 0 999 V2000 1.2465 -0.1480 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5350 0.2533 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9637 0.2533 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2465 -0.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1822 -0.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5350 1.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9637 1.0786 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7492 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5350 -1.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1822 -0.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8823 0.2533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2465 1.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7492 1.3377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9751 1.7901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2359 0.6659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8823 -1.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6023 -0.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1192 1.9808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6023 -0.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3167 -1.3860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0282 -0.9733 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6657 -0.4468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6144 -1.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5613 -0.2989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2408 0.6716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5294 -0.5607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9610 -0.5635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 1 0 0 0 8 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 13 18 2 0 0 0 0 16 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 7 12 1 0 0 0 0 9 10 1 0 0 0 0 13 15 1 0 0 0 0 17 19 1 0 0 0 0 1 25 1 1 0 0 0 2 26 1 6 0 0 0 3 27 1 6 0 0 0 M END > <Name> Estrone sulfate > <MolecularFormula> C18H22O5S > <MolecularWeight> 350.43 > <ExactMass> 350.1188 > <HeavyAtoms> 24 > <Rings> 4 > <AromaticRings> 1 > <MolecularVolume> 311.52 > <RotatableBonds> 2 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 5 > <SLogP> 4.54 > <SMR> 88.15 > <TPSA> 80.67 > <Fsp3Carbons> 0.61 > <Sp3Carbons> 11 > <MolecularComplexity> 56 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;106;NumericalValues;IDsAndValuesString;C O S C:C C=O CC CO O=S OS C:C:C C:CC C:CO CC=O CCC COS O=S=O O=SO OSO C:C:C:C C:C:CC C:C:CO C:CCC C:COS CC:CC CCC=O CCCC COS=O COSO C:C:C:C:C C:C:C:CC C:C:C:CO C:C:CCC C:C:COS C:CCCC C:COS=O C:COSO CC:C:CO CC:CCC CCCC=O CCCCC C:C:C:C:C:C C:C:C:C:CC C:C:C:C:CO C:C:C:CCC C:C:C:COS C:C:CCCC C:C:COS=O C:C:COSO C:CCCCC CC:C:C:CO CC:C:COS CC:CCCC CCC:C:CO CCC:CCC CCCCC=O CCCCCC C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:C:CO C:C:C:C:CCC C:C:C:C:COS C:C:C:CCCC C:C:C:COS=O C:C:C:COSO C:C:CCCCC C:CCCCCC CC:C:C:C:CO CC:C:C:COS CC:C:COS=O CC:C:COSO CC:CCCCC CCC:C:C:CO CCC:C:COS CCC:CCCC CCCC:C:CO CCCCCC=O CCCCCCC O=CCCCCC C:C:C:C:C:CCC C:C:C:C:C:COS C:C:C:C:CCCC C:C:C:C:COS=O C:C:C:C:COSO C:C:C:CCCCC C:C:CCCCCC C:CCCCCC:C C:CCCCCC=O C:CCCCCCC CC:C:C:C:C:C:C CC:C:C:C:C:CC CC:C:C:C:COS CC:C:C:COS=O CC:C:C:COSO CC:CCCCCC CCC:C:C:C:CO CCC:C:C:COS CCC:C:COS=O CCC:C:COSO CCC:CCCCC CCCC:C:C:CO CCCC:C:COS CCCC:CCCC CCCCC:C:CO CCCCCCC=O CCCCCCCC OC:C:C:C:C:C:C;18 5 1 6 1 15 1 2 2 6 4 2 2 22 1 1 4 1 6 4 2 6 2 1 4 30 2 1 6 4 2 6 2 8 4 2 1 3 4 35 1 4 2 6 2 8 4 2 10 2 1 2 1 2 5 36 1 2 1 6 2 8 4 2 11 21 1 2 2 1 4 4 1 2 1 9 35 1 3 1 8 4 2 11 23 1 4 19 2 1 1 4 2 9 1 4 2 1 3 6 1 2 2 7 35 1 $$$$ Ergocalciferol NPC 12051113412D 31 33 0 0 0 0 999 V2000 -0.2352 0.9092 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2352 0.0843 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5494 1.1642 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9514 1.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4528 1.7096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9478 -0.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8571 1.9334 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6744 0.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9338 -1.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6640 0.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6725 2.0533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3408 2.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6534 -1.5727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1830 1.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6534 -2.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9991 1.5416 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9407 -2.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3660 -2.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5154 0.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2912 2.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9407 -3.6334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2281 -2.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3660 -3.6334 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2188 0.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3303 1.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6534 -4.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0716 -4.0547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0878 -0.7478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3727 1.0767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5494 -0.1706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0343 0.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 1 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 6 0 0 0 9 13 1 0 0 0 0 11 14 2 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 6 0 0 0 17 21 1 0 0 0 0 17 22 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 21 26 1 0 0 0 0 23 27 1 6 0 0 0 8 10 1 0 0 0 0 23 26 1 0 0 0 0 2 28 1 6 0 0 0 3 29 1 6 0 0 0 2 30 1 0 0 0 0 1 2 1 0 0 0 0 3 1 1 0 0 0 0 30 31 1 0 0 0 0 3 31 1 0 0 0 0 M END > <Name> Ergocalciferol > <MolecularFormula> C28H44O > <MolecularWeight> 396.65 > <ExactMass> 396.3392 > <HeavyAtoms> 29 > <Rings> 3 > <AromaticRings> 0 > <MolecularVolume> 454.11 > <RotatableBonds> 5 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 1 > <SLogP> 7.93 > <SMR> 126.15 > <TPSA> 20.23 > <Fsp3Carbons> 0.71 > <Sp3Carbons> 20 > <MolecularComplexity> 39 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;52;NumericalValues;IDsAndValuesString;C O C=C CC CO C=CC CCC CCO C=CC=C C=CCC CC=CC CCCC CCCO C=CC=CC C=CCCC C=CCCO CC=CCC CCCCC CCCCO C=CC=CC=C C=CC=CCC C=CCCCC C=CCCCO CC=CC=CC CC=CCCC CC=CCCO CCC=CCC CCCCCC CCCCCO C=CC=CC=CC C=CC=CCCC C=CC=CCCO C=CCCCCC C=CCCCCO CC=CC=CCC CC=CCCCC CCC=CCCC CCCCCCC CCCCCCO C=CC=CC=CCC C=CC=CCCCC C=CCCCCC=C C=CCCCCCC CC=CC=CCCC CC=CC=CCCO CC=CCCCCC CC=CCCCCO CCC=CC=CCC CCC=CCCCC CCCC=CCCC CCCCCCCC OCCCCCCC;28 1 4 26 1 10 33 2 2 11 5 39 2 5 13 1 9 39 2 1 5 13 2 4 11 1 4 30 2 2 7 1 13 1 10 11 8 32 1 3 7 2 15 14 2 12 1 6 8 4 31 1 $$$$ Sitosterol alpha1 NPC 12051113412D 31 34 0 0 1 0 999 V2000 4.4039 -1.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5969 -1.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0449 -2.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2379 -2.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9830 -1.2926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1760 -1.1211 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6239 -1.7342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9210 -0.3365 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4060 0.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9210 0.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1364 0.7434 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5780 1.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5780 1.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2925 2.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0070 1.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7215 2.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7215 3.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4359 1.9809 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1504 2.3934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4359 1.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7215 0.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0070 1.1559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0070 0.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2925 0.7434 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2925 -0.0816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5780 -0.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1364 -0.0816 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0777 -0.9045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2998 -3.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7478 -3.6465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1068 -3.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 4 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 1 0 0 0 6 8 1 0 0 0 0 8 9 1 6 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 6 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 6 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 15 22 1 0 0 0 0 22 23 1 6 0 0 0 22 24 1 0 0 0 0 24 12 1 6 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 8 27 1 0 0 0 0 11 27 1 0 0 0 0 27 28 1 6 0 0 0 3 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 M END > <Name> Sitosterol alpha1 > <MolecularFormula> C30H50O > <MolecularWeight> 426.72 > <ExactMass> 426.3862 > <HeavyAtoms> 31 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 481.63 > <RotatableBonds> 5 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 1 > <SLogP> 8.48 > <SMR> 133.25 > <TPSA> 20.23 > <Fsp3Carbons> 0.87 > <Sp3Carbons> 26 > <MolecularComplexity> 40 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;36;NumericalValues;IDsAndValuesString;C O C=C CC CO C=CC CCC CCO C=CCC CC=CC CCCC CCCO C=CCCC CC=CCC CCCCC CCCCO C=CCCCC CC=CCCC CCC=CCC CCCCCC CCCCCO C=CCCCCC C=CCCCCO CC=CCCCC CCC=CCCC CCCCCCC CCCCCCO C=CCCCCCC C=CCCCCCO CC=CCCCCC CC=CCCCCO CCC=CCCCC CCCC=CCCC CCCCCCCC CCCCCCCO OCCCCCCC;30 1 2 31 1 6 45 2 8 4 62 3 11 9 76 3 13 11 3 80 7 16 1 15 12 103 6 20 2 17 2 20 14 125 4 3 $$$$ Glucametacin NPC 12051113412D 36 38 0 0 1 0 999 V2000 4.1769 0.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4624 -0.1531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7479 0.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7479 1.0844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0335 1.4969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3190 1.0844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5344 1.3394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2794 2.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5275 2.2955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8315 2.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6384 2.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1905 3.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9355 3.9633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4876 4.5764 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1286 4.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5765 3.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0494 0.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7756 0.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5344 0.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2794 -0.7801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5275 -0.9516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0796 -0.3385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7825 -1.7363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5895 -1.9078 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1415 -1.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9485 -1.4662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8444 -2.6924 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2924 -3.3055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6514 -2.8639 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2034 -2.2508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9063 -3.6486 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3543 -4.2617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7133 -3.8201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9682 -4.6047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3190 0.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0335 -0.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 10 16 2 0 0 0 0 7 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 24 23 1 6 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 24 27 1 0 0 0 0 27 28 1 1 0 0 0 27 29 1 0 0 0 0 29 30 1 1 0 0 0 29 31 1 0 0 0 0 31 32 1 6 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 19 35 1 0 0 0 0 6 35 2 0 0 0 0 35 36 1 0 0 0 0 3 36 2 0 0 0 0 M END > <Name> Glucametacin > <MolecularFormula> C25H27ClN2O8 > <MolecularWeight> 518.94 > <ExactMass> 518.1456 > <HeavyAtoms> 36 > <Rings> 3 > <AromaticRings> 3 > <MolecularVolume> 452.41 > <RotatableBonds> 10 > <HydrogenBondDonors> 5 > <HydrogenBondAcceptors> 10 > <SLogP> 2.03 > <SMR> 133.75 > <TPSA> 158.32 > <Fsp3Carbons> 0.32 > <Sp3Carbons> 8 > <MolecularComplexity> 73 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;289;NumericalValues;IDsAndValuesString;C Cl N O C:C C:N C=O CC CCl CN CO C:C:C C:C:N C:CC C:CCl C:CO C:N:C C:NC CC:N CC=O CCC CCN CCO CNC COC NC=O C:C:C:C C:C:C:N C:C:CC C:C:CCl C:C:CO C:C:N:C C:C:NC C:CC=O C:CCC C:CCN C:COC C:N:CC C:NC=O C:NCC CC:C:N CC:CC CC:NC CCC=O CCCC CCCN CCCO CCNC CNC=O NCC=O NCCO OCCO C:C:C:C:C C:C:C:C:N C:C:C:CC C:C:C:CCl C:C:C:CO C:C:C:N:C C:C:C:NC C:C:CC=O C:C:CCC C:C:CCN C:C:COC C:C:N:C:C C:C:N:CC C:C:NC=O C:C:NCC C:CCC=O C:CCCN C:CCN:C C:N:C:CC CC:C:C:N CC:C:NC CC:CCC CC:NC=O CC:NCC CCC:C:N CCCC=O CCCCC CCCCN CCCCO CCCNC CCNC=O CCNCC CNCC=O CNCCO NCCCO O=CCCO OCCCO C:C:C:C:C:C C:C:C:C:C:N C:C:C:C:CC C:C:C:C:CCl C:C:C:C:CO C:C:C:C:N:C C:C:C:C:NC C:C:C:CC=O C:C:C:CCC C:C:C:CCN C:C:C:COC C:C:C:N:C:C C:C:C:N:CC C:C:C:NC=O C:C:C:NCC C:C:CCC=O C:C:CCCN C:C:CCN:C C:C:N:C:CC C:C:NCC:C C:CCCNC C:CCN:CC C:N:C:C:CC C:N:C:CCC CC:C:C:C:N CC:C:C:CCl CC:C:C:CO CC:C:C:NC CC:C:NC=O CC:C:NCC CC:CCC=O CC:CCCN CCC:C:C:N CCC:C:NC CCCCC=O CCCCCC CCCCCN CCCCCO CCCCNC CCCNC=O CCCNCC CCNCC=O CCNCCO CNCCCO N:C:C:C:CO N:C:CCC=O N:C:CCCN NCCCCO O=CCCCO O=CCNC=O O=CNCCO OCCCCO C:C:C:C:C:C:C C:C:C:C:C:C:N C:C:C:C:C:CC C:C:C:C:C:CCl C:C:C:C:C:CO C:C:C:C:C:N:C C:C:C:C:C:NC C:C:C:C:CC=O C:C:C:C:CCC C:C:C:C:CCN C:C:C:C:COC C:C:C:C:N:C:C C:C:C:C:N:CC C:C:C:C:NC=O C:C:C:C:NCC C:C:C:CCC=O C:C:C:CCCN C:C:C:CCN:C C:C:C:N:C:CC C:C:C:NCC:C C:C:CCCNC C:C:CCN:C:C C:C:CCN:CC C:C:N:C:CCC C:CCCNCC C:CCN:C:CC C:N:C:C:C:CO C:N:C:C:CCC C:N:C:CCC=O C:N:C:CCCN CC:C:C:C:CO CC:C:C:C:N:C CC:C:C:C:NC CC:C:C:COC CC:C:C:N:C:C CC:C:C:N:CC CC:C:C:NC=O CC:C:C:NCC CC:CCCNC CCC:C:C:CO CCC:C:C:NC CCC:C:NC=O CCC:C:NCC CCCCCC=O CCCCCCO CCCCCNC CCCCNC=O CCCCNCC CCCNCC=O CCCNCCC CCCNCCO CCNCCCO CN:C:C:C:C:N CN:C:C:C:CO CN:C:CCC=O CN:C:CCCN CNCCC:C:N CNCCCCO COC:C:C:C:N ClC:C:C:CC=O ClC:C:C:CCN N:C:C:C:C:CO N:C:C:CCC=O N:C:C:CCCN NCCCCCO O=CCCCCO O=CNCCCO C:C:C:C:C:C:C:C C:C:C:C:C:C:C:N C:C:C:C:C:C:CC C:C:C:C:C:C:N:C C:C:C:C:C:C:NC C:C:C:C:C:CC=O C:C:C:C:C:CCC C:C:C:C:C:CCN C:C:C:C:C:COC C:C:C:C:C:N:C:C C:C:C:C:C:N:CC C:C:C:C:C:NC=O C:C:C:C:C:NCC C:C:C:C:CCC=O C:C:C:C:CCCN C:C:C:C:CCN:C C:C:C:C:N:C:C:C C:C:C:C:N:C:CC C:C:C:C:NCC:C C:C:C:CCCNC C:C:C:CCN:C:C C:C:C:CCN:CC C:C:C:N:C:CCC C:C:C:NCC:C:C C:C:CCCNCC C:C:CCN:C:CC C:C:N:C:C:C:CO C:C:N:C:CCC=O C:C:N:C:CCCN C:CCCNCC=O C:CCCNCCC C:CCCNCCO C:CCN:C:C:CC C:CCN:C:CCC C:N:C:C:C:C:CO C:N:C:C:C:COC C:N:C:C:CCC=O C:N:C:C:CCCN C:N:C:CCCNC C:NCC:C:C:CCl CC:C:C:C:C:C:C CC:C:C:C:C:CO CC:C:C:C:COC CC:C:C:C:NC=O CC:C:C:C:NCC CC:CCCNCC CC:N:C:C:C:CO CC:N:C:C:CCC CCC:C:C:COC CCC:C:C:N:C:C CCC:C:C:NC=O CCC:C:C:NCC CCCCCNC=O CCCCCNCC CCCCNCCC CCCNCCCO CCN:C:C:C:C:N CCN:C:C:C:CO CCN:C:CCC=O CCN:C:CCCN CCNCCC:C:N CCNCCCCO CN:C:C:C:C:CO CN:C:C:C:COC CN:C:C:CCC=O CN:C:C:CCCN CN:C:CCCNC CNCCC:C:C:N CNCCCCCO COC:C:C:C:C:N ClC:C:C:C:C:C:C N:C:C:C:C:C:C:C NCCC:C:C:CO NCCC:C:NC=O O=CCC:C:C:CO O=CCC:C:NC=O O=CCCCCCO O=CN:C:C:C:C:N O=CN:C:C:C:CO O=CNCCCCO OC:C:C:C:C:C:C;25 1 2 8 14 2 3 9 1 3 6 15 3 5 2 2 1 2 1 3 5 4 7 1 1 2 16 4 5 2 2 3 3 2 2 2 2 1 2 2 1 1 1 2 3 2 6 3 1 1 1 3 16 4 6 2 3 2 4 2 2 2 2 1 2 3 3 2 2 4 1 1 1 1 1 1 1 1 2 1 4 2 2 2 1 1 1 1 2 6 4 6 2 3 4 4 2 2 2 3 1 2 4 4 2 2 4 1 6 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 3 1 1 1 2 1 1 1 1 1 1 1 5 3 5 1 2 4 4 2 2 2 3 3 2 4 4 2 2 4 2 8 2 6 2 1 4 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 2 1 1 1 1 1 1 2 2 3 3 3 1 2 1 2 3 2 4 4 2 2 4 1 2 8 2 6 2 2 8 4 2 1 1 1 2 2 2 2 2 1 2 1 1 1 4 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 $$$$ Gadoteric acid NPC 12051113412D 28 28 0 0 0 0 999 V2000 2.6400 -0.8449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4165 -1.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9586 -2.2609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6084 -1.8055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9675 -1.2860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3839 -0.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3883 0.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9796 0.9679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6117 1.4981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4189 1.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6403 0.5329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9595 1.9509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2674 1.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5576 1.3887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2743 0.9800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8071 1.6099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6385 2.4175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8440 2.6397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2611 2.9588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6906 0.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6950 -0.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2864 -1.2739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9179 -1.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7262 -1.6391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9500 -0.8451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2687 -2.2607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5741 -1.6902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2509 -1.6946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 22 27 1 0 0 0 0 27 28 1 0 0 0 0 5 28 1 0 0 0 0 M END > <Name> Gadoteric acid > <MolecularFormula> C16H28N4O8 > <MolecularWeight> 404.42 > <ExactMass> 404.1907 > <HeavyAtoms> 28 > <Rings> 1 > <AromaticRings> 0 > <MolecularVolume> 376.76 > <RotatableBonds> 8 > <HydrogenBondDonors> 4 > <HydrogenBondAcceptors> 12 > <SLogP> 0.96 > <SMR> 102.18 > <TPSA> 162.16 > <Fsp3Carbons> 0.75 > <Sp3Carbons> 12 > <MolecularComplexity> 41 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;32;NumericalValues;IDsAndValuesString;C N O C=O CC CN CO CC=O CCN CCO CNC O=CO CCNC NCC=O NCCN NCCO CCNCC CNCC=O CNCCN CNCCO CCNCC=O CCNCCN CCNCCO CNCCNC CCNCCNC NCCNCC=O NCCNCCN NCCNCCO CCNCCNCC CNCCNCC=O CNCCNCCN CNCCNCCO;16 4 8 4 8 12 4 4 12 4 12 4 24 4 4 4 12 8 16 8 8 16 8 16 32 8 4 8 16 16 16 16 $$$$ Triclobisonium NPC 12051113412D 38 39 0 0 0 0 999 V2000 4.4544 -0.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7399 -0.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7399 0.6593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4544 1.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4544 1.8968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1688 2.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8833 1.8968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1688 3.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4544 3.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7399 3.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7399 2.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 1.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9354 2.1263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0254 -0.5782 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.4379 -1.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6129 0.1362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3110 -0.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5965 -0.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8820 -0.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1675 -0.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5469 -0.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2614 -0.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9759 -0.9907 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.5634 -1.7052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3884 -0.2763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6903 -1.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6903 -2.2282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4048 -0.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1193 -1.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8338 -0.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8338 -0.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1193 0.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5482 0.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2627 -0.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2627 -0.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5482 -1.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3044 -2.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7920 -2.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 30 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 M CHG 2 14 1 23 1 M END > <Name> Triclobisonium > <MolecularFormula> C36H74N2+2 > <MolecularWeight> 534.99 > <ExactMass> 534.5852 > <HeavyAtoms> 38 > <Rings> 2 > <AromaticRings> 0 > <MolecularVolume> 631.28 > <RotatableBonds> 15 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 2 > <SLogP> 11.10 > <SMR> 172.39 > <TPSA> 0.00 > <Fsp3Carbons> 1.00 > <Sp3Carbons> 36 > <MolecularComplexity> 34 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;29;NumericalValues;IDsAndValuesString;C N CC CN CCC CCN CNC CCCC CCCN CCNC CCCCC CCCCN CCCNC CCNCC CCCCCC CCCCCN CCCCNC CCCNCC CCCCCCC CCCCCCN CCCCCNC CCCCNCC CCCNCCC CCCCCCCC CCCCCCCN CCCCCCNC CCCCCNCC CCCCNCCC NCCCCCCN;36 2 31 8 40 6 12 45 4 18 50 4 12 4 37 6 12 6 32 12 18 6 2 24 4 36 8 4 1 $$$$ Ximelagatran NPC 12051113412D 36 38 0 0 1 0 999 V2000 -5.9062 1.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1918 2.1938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6207 2.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4773 1.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7628 2.1938 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4773 0.9563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9378 3.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7628 3.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9378 2.1938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2250 1.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5089 2.1881 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7961 1.7728 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0800 2.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6329 1.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3490 2.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0618 1.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7779 2.1712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2283 0.9534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6296 0.9421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0616 2.8813 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9062 2.9111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1318 3.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3221 4.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1457 4.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5154 3.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2380 2.9299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0673 2.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0493 2.1627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3261 1.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6387 3.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3619 3.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7905 3.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8085 4.2092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.4959 2.9565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.5317 4.6061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7628 1.3688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 6 0 0 0 4 6 2 0 0 0 0 8 5 1 0 0 0 0 5 9 1 0 0 0 0 7 8 1 0 0 0 0 9 7 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 10 18 2 0 0 0 0 14 19 2 0 0 0 0 11 20 1 1 0 0 0 11 21 1 6 0 0 0 25 20 1 0 0 0 0 20 26 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 26 22 1 0 0 0 0 29 3 1 0 0 0 0 3 30 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 30 31 1 0 0 0 0 27 31 2 0 0 0 0 27 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 5 36 1 1 0 0 0 M END > <Name> Ximelagatran > <MolecularFormula> C24H35N5O5 > <MolecularWeight> 473.57 > <ExactMass> 473.2638 > <HeavyAtoms> 34 > <Rings> 3 > <AromaticRings> 1 > <MolecularVolume> 456.25 > <RotatableBonds> 11 > <HydrogenBondDonors> 4 > <HydrogenBondAcceptors> 10 > <SLogP> 2.70 > <SMR> 128.27 > <TPSA> 146.35 > <Fsp3Carbons> 0.58 > <Sp3Carbons> 14 > <MolecularComplexity> 71 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;161;NumericalValues;IDsAndValuesString;C N O C:C C=N C=O CC CN CO NO C:C:C C:CC C=NO CC=N CC=O CCC CCN CCO CNC COC N=CN NC=O O=CO C:C:C:C C:C:CC C:CC=N C:CCN CC=NO CCC=O CCCC CCCN CCNC CCOC CNC=O COC=O NC=NO NCC=O NCCN NCCO C:C:C:C:C C:C:C:CC C:C:CC=N C:C:CCN C:CC=NO C:CCNC CCCC=O CCCCC CCCCN CCCNC CCNC=O CCNCC CCOC=O CCOCC CNCC=O CNCCN CNCCO COCCN C:C:C:C:C:C C:C:C:C:CC C:C:C:CC=N C:C:C:CCN C:C:CC=NO C:C:CCNC C:CCNC=O C:CCNCC CC:C:C:CC CCCCC=O CCCCCC CCCCCN CCCCNC CCCNC=O CCCNCC CCNCC=O CCNCCN CCNCCO CCOCCN CNCCCN CNCCNC CNCCOC NCCCC=O NCCCCN NCCNC=O O=CCNC=O C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:CC=N C:C:C:C:CCN C:C:C:CC=NO C:C:C:CCNC C:C:CCNC=O C:C:CCNCC C:CCNCCC C:CCNCCN CC:C:C:CC=N CC:C:C:CCN CCCCCC=O CCCCCCC CCCCCCN CCCCCNC CCCCNC=O CCCCNCC CCCNCC=O CCCNCCC CCCNCCN CCCNCCO CCNCCCN CCNCCNC CCNCCOC CCOCCNC CNCCCC=O CNCCCCN CNCCNC=O NCCCCNC NCCNCC=O NCCNCCN NCCNCCO O=CCCCNC O=CCNCC=O O=CCNCCO O=CNCCCN C:C:C:C:C:CC=N C:C:C:C:C:CCN C:C:C:C:CC=NO C:C:C:C:CCNC C:C:C:CCNC=O C:C:C:CCNCC C:C:CCNCCC C:C:CCNCCN C:CCNCCCC C:CCNCCNC CC:C:C:C:C:C:C CC:C:C:CC=NO CC:C:C:CCNC CCCCCCC=O CCCCCCCC CCCCCCCN CCCCCCNC CCCCCNCC CCCCNCC=O CCCCNCCC CCCCNCCN CCCCNCCO CCCNCCCN CCCNCCNC CCCNCCOC CCNCCCC=O CCNCCCCN CCNCCNC=O CCNCCNCC CCNCCOCC CNCCCCNC CNCCNCC=O CNCCNCCN CNCCNCCO COCCNCC=O COCCNCCN N=CC:C:C:CCN NCC:C:C:CCN NCCCCNC=O NCCNCCCN O=CCCCNC=O;24 5 5 6 1 3 15 8 2 1 6 4 1 1 3 11 10 2 5 1 1 2 1 6 4 2 4 1 2 11 5 11 2 3 1 1 3 2 1 6 4 2 4 2 2 3 10 6 7 4 6 1 1 4 6 1 1 1 4 2 4 2 2 2 2 2 2 5 4 9 1 7 4 6 2 1 1 4 1 1 1 1 1 1 2 2 4 2 2 2 2 2 2 2 4 2 4 4 6 1 10 3 1 2 2 1 8 2 1 1 2 1 1 2 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 2 2 2 2 2 3 6 8 4 3 3 2 1 2 2 1 2 1 4 2 2 3 2 2 1 1 2 2 1 1 1 $$$$ Loranil NPC 12051113412D 27 29 0 0 0 0 999 V2000 2.9637 -1.8639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 -1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5348 -1.8639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8203 -1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8203 -0.6264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1058 -0.2139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1058 0.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8203 1.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8203 1.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1058 2.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1058 3.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6086 1.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3231 2.2611 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0376 1.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7520 2.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4665 1.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4665 1.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7520 0.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0376 1.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3231 0.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3231 -0.2139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6086 1.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5348 -2.6889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 -3.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6618 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8368 -3.8159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9637 -3.5139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 7 22 1 0 0 0 0 12 22 2 0 0 0 0 3 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 M END > <Name> Loranil > <MolecularFormula> C22H28N2O2S > <MolecularWeight> 384.53 > <ExactMass> 384.1871 > <HeavyAtoms> 27 > <Rings> 3 > <AromaticRings> 3 > <MolecularVolume> 358.99 > <RotatableBonds> 7 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 4 > <SLogP> 6.55 > <SMR> 119.82 > <TPSA> 52.57 > <Fsp3Carbons> 0.41 > <Sp3Carbons> 9 > <MolecularComplexity> 70 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;125;NumericalValues;IDsAndValuesString;C N O S C:C C:S C=O CC CN CO C:C:C C:C:S C:C=O C:CC C:CN C:S:C CCC CCN CCO CNC C:C:C:C C:C:C:S C:C:C=O C:C:CC C:C:CN C:C:S:C C:CNC CC:C:S CCCN CCNC NCCN NCCO C:C:C:C:C C:C:C:C:S C:C:C:C=O C:C:C:CC C:C:C:CN C:C:C:S:C C:C:CNC C:C:S:C:C C:CNCC C:S:C:CC CCCNC CCNCC CNCCN CNCCO NC:C:C:S NC:C:C=O O=C:C:C:S C:C:C:C:C:C C:C:C:C:C:S C:C:C:C:C=O C:C:C:C:CC C:C:C:C:CN C:C:C:C:S:C C:C:C:CNC C:C:C:S:C:C C:C:CNCC C:C:S:C:CC C:CNCCN C:S:C:C:C=O C:S:C:C:CN CC:C:C:C=O CC:C:C:CN CCCNCC CCNCCN CCNCCO CNC:C:C:S CNC:C:C=O CNCCNC C:C:C:C:C:C:C C:C:C:C:C:C:S C:C:C:C:C:C=O C:C:C:C:C:CC C:C:C:C:C:CN C:C:C:C:C:S:C C:C:C:C:CNC C:C:C:C:S:C:C C:C:C:CNCC C:C:C:S:C:C:C C:C:C:S:C:CC C:C:CNCCN C:C:S:C:C:C=O C:C:S:C:C:CN C:CNCCNC C:S:C:C:CNC CC:C:C:CNC CCCNCCN CCNC:C:C:S CCNC:C:C=O CCNCCNC NC:C:C:C:C:S NCCNCCO C:C:C:C:C:C:C:C C:C:C:C:C:C:C:S C:C:C:C:C:C:C=O C:C:C:C:C:C:CC C:C:C:C:C:C:CN C:C:C:C:C:C:S:C C:C:C:C:C:CNC C:C:C:C:C:S:C:C C:C:C:C:CNCC C:C:C:C:S:C:C:C C:C:C:C:S:C:CC C:C:C:CNCCN C:C:C:S:C:C:C=O C:C:C:S:C:C:CN C:C:CNCCNC C:C:S:C:C:CNC C:CNCCNCC C:S:C:C:C:C:CN C:S:C:C:CNCC CC:C:C:C:C:C:C CC:C:C:C:C:C:S CC:C:C:C:C:C=O CC:C:C:CNCC CC:C:S:C:C:C=O CCCNCCNC CNC:C:C:C:C:S CNCCNCCO NC:C:C:C:C:C:C NCCNC:C:C:S NCCNC:C:C=O O=C:C:C:S:C:C:C S:C:C:C:C:C:C:C;22 2 2 1 14 2 1 6 5 1 17 4 2 2 2 1 3 4 3 4 20 6 4 2 3 4 2 1 2 7 1 1 24 6 4 3 3 6 3 4 2 1 4 3 3 2 1 1 2 18 7 4 3 4 4 3 10 3 2 2 2 1 1 2 4 2 2 1 1 2 20 6 4 4 3 6 4 8 3 7 3 3 3 2 4 1 2 2 1 1 2 2 1 20 4 2 3 3 5 3 12 4 11 2 3 4 3 6 2 4 1 1 1 2 1 2 1 2 2 1 1 1 1 1 4 $$$$ Ponfibrate NPC 12051113412D 24 26 0 0 0 0 999 V2000 2.4595 -0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4600 0.4460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7453 0.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0310 0.4460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0310 -0.3790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7447 -0.7918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1470 -0.8344 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4482 1.0282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4491 -0.9628 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9612 0.4451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3784 1.0286 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3474 1.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3705 2.2636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0997 2.1892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8961 1.9782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6159 2.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3761 -0.9633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9603 -0.3799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7567 -0.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9698 -1.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3861 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5893 -1.7606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3424 -2.7976 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7931 -1.7127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8 11 1 0 0 0 0 5 6 2 0 0 0 0 11 12 1 6 0 0 0 6 1 1 0 0 0 0 12 13 2 0 0 0 0 1 2 2 0 0 0 0 12 14 1 0 0 0 0 1 7 1 0 0 0 0 14 15 1 0 0 0 0 3 4 2 0 0 0 0 15 16 1 0 0 0 0 4 8 1 0 0 0 0 17 18 2 0 0 0 0 5 9 1 0 0 0 0 18 19 1 0 0 0 0 9 17 1 0 0 0 0 19 20 2 0 0 0 0 4 5 1 0 0 0 0 20 21 1 0 0 0 0 18 10 1 0 0 0 0 21 22 2 0 0 0 0 22 17 1 0 0 0 0 2 3 1 0 0 0 0 21 23 1 0 0 0 0 10 11 1 0 0 0 0 9 24 1 1 0 0 0 M END > <Name> Ponfibrate > <MolecularFormula> C18H16Cl2O4 > <MolecularWeight> 367.22 > <ExactMass> 366.0426 > <HeavyAtoms> 24 > <Rings> 3 > <AromaticRings> 2 > <MolecularVolume> 308.18 > <RotatableBonds> 3 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 4 > <SLogP> 5.38 > <SMR> 93.10 > <TPSA> 48.90 > <Fsp3Carbons> 0.28 > <Sp3Carbons> 5 > <MolecularComplexity> 45 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;124;NumericalValues;IDsAndValuesString;C Cl O C:C C=O CC CCl CO C:C:C C:CC C:CCl C:CO CC=O CCC CCO COC O=CO OCO C:C:C:C C:C:CC C:C:CCl C:C:CO C:CCC C:COC CC:CO CCOC COC=O COCO O=CCO OCCO C:C:C:C:C C:C:C:CC C:C:C:CCl C:C:C:CO C:C:CCC C:C:COC C:CCC:C C:COCC C:COCO CC:C:CCl CC:COC CCC:CO CCOC=O CCOCC COCC=O COCCO COCOC C:C:C:C:C:C C:C:C:C:CC C:C:C:C:CCl C:C:C:C:CO C:C:C:CCC C:C:C:COC C:C:CCC:C C:C:COCC C:C:COCO C:CCC:CO C:COCC=O C:COCCO C:COCOC CC:COCC CC:COCO CCC:C:CCl CCC:COC CCOCCO COCCOC ClC:C:C:CO C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:C:CCl C:C:C:C:C:CO C:C:C:C:CCC C:C:C:C:COC C:C:C:CCC:C C:C:C:COCC C:C:C:COCO C:C:CCC:C:C C:C:CCC:CO C:C:COCC=O C:C:COCCO C:C:COCOC C:CCC:C:CCl C:CCC:COC C:COCCOC C:COCOC:C CC:C:C:C:CCl CC:COCC=O CC:COCCO CC:COCOC CCC:COCC CCC:COCO CCOCCOC COC:C:C:CCl OC:CCC:CO C:C:C:C:C:CCC C:C:C:C:C:COC C:C:C:C:CCC:C C:C:C:C:COCC C:C:C:C:COCO C:C:C:CCC:C:C C:C:C:CCC:CO C:C:C:COCC=O C:C:C:COCCO C:C:C:COCOC C:C:CCC:C:CCl C:C:CCC:COC C:C:COCCOC C:C:COCOC:C C:CCC:COCC C:CCC:COCO C:COCCOCC C:COCOC:CC CC:C:C:C:C:C:C CC:C:C:C:C:CO CC:COCCOC CCC:C:C:C:CCl CCC:COCC=O CCC:COCCO CCC:COCOC CCOC:C:C:CCl ClC:C:C:C:C:C:C ClC:C:C:COCO ClC:C:CCC:CO OC:C:C:C:C:C:C;18 2 4 12 1 5 2 6 12 4 4 4 1 3 4 3 1 1 12 4 4 4 8 4 2 4 1 2 2 2 12 4 4 4 8 4 4 4 4 2 2 4 1 1 2 4 1 2 4 4 4 8 4 8 4 4 4 4 4 4 2 2 4 4 2 2 4 2 2 2 2 8 4 8 4 4 4 4 4 4 4 4 4 4 4 2 2 2 2 4 4 2 4 1 4 2 8 4 4 8 4 4 4 4 4 4 4 8 4 3 4 2 2 2 2 4 4 4 2 4 2 4 2 2 $$$$ Ingliforib NPC 12051113412D 34 37 0 0 0 0 999 V2000 2.3314 -8.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5762 -8.4045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2416 -9.5605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4361 -9.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -9.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0222 -10.4463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1990 -9.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1967 -10.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2148 -9.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2148 -11.1584 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0468 -8.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7603 -8.7440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0486 -7.5049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4757 -8.3331 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1893 -8.7472 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0642 -7.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4776 -6.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6627 -5.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1611 -6.1422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2956 -7.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7972 -6.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4807 -5.5941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9047 -8.3363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9065 -7.5113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6182 -8.7503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8882 -7.6186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3370 -8.3453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7813 -9.5590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6008 -9.6538 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9442 -8.9037 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0058 -10.3726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7530 -8.7407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7768 -9.4616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6018 -9.4616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 4 1 0 0 0 0 7 5 1 0 0 0 0 8 6 2 0 0 0 0 9 7 2 0 0 0 0 10 8 1 0 0 0 0 5 4 2 0 0 0 0 9 8 1 0 0 0 0 1 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 1 0 0 0 16 17 1 0 0 0 0 19 17 1 0 0 0 0 17 20 2 0 0 0 0 18 19 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 18 22 1 0 0 0 0 15 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 14 26 1 6 0 0 0 27 25 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 27 30 1 0 0 0 0 29 31 1 1 0 0 0 30 32 1 1 0 0 0 15 33 1 1 0 0 0 15 34 1 6 0 0 0 M END > <Name> Ingliforib > <MolecularFormula> C23H24ClN3O5 > <MolecularWeight> 457.91 > <ExactMass> 457.1404 > <HeavyAtoms> 32 > <Rings> 4 > <AromaticRings> 3 > <MolecularVolume> 392.72 > <RotatableBonds> 6 > <HydrogenBondDonors> 5 > <HydrogenBondAcceptors> 8 > <SLogP> 2.65 > <SMR> 122.27 > <TPSA> 125.89 > <Fsp3Carbons> 0.30 > <Sp3Carbons> 7 > <MolecularComplexity> 65 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;211;NumericalValues;IDsAndValuesString;C Cl N O C:C C:N C=O CC CCl CN CO C:C:C C:C:N C:CC C:CCl C:N:C CC:N CC=O CCC CCN CCO CNC NC=O C:C:C:C C:C:C:N C:C:CC C:C:CCl C:C:N:C C:CC=O C:CCC C:CCN C:N:CC CCC=O CCCC CCCN CCCO CCNC CNC=O N:CC=O N:CCN NCCO O=CCO OCCO C:C:C:C:C C:C:C:C:N C:C:C:CC C:C:C:CCl C:C:C:N:C C:C:CC=O C:C:CCC C:C:CCN C:C:N:C:C C:C:N:CC C:CCCC C:CCCN C:CCNC C:N:CC=O C:N:CCN CCCC=O CCCCC CCCCN CCCCO CCCNC CCNC=O CCNCC CNCC:N CNCCO NCCC=O NCCCN NCCCO C:C:C:C:C:C C:C:C:C:C:N C:C:C:C:CC C:C:C:C:CCl C:C:C:C:N:C C:C:C:CC=O C:C:C:CCC C:C:C:CCN C:C:C:N:C:C C:C:C:N:CC C:C:CCCC C:C:CCCN C:C:CCNC C:C:N:CC=O C:C:N:CCN C:CCCCC C:CCCCO C:CCCNC C:CCNCC C:N:CCNC CC:C:C:C:N CCCCC=O CCCCCN CCCCNC CCCNC=O CCCNCC CCNCC:N CCNCCO CNCCC=O CNCCCN CNCCCO ClC:C:C:C:N O=CNCCO C:C:C:C:C:C:C C:C:C:C:C:C:N C:C:C:C:C:CC C:C:C:C:C:CCl C:C:C:C:C:N:C C:C:C:C:CC=O C:C:C:C:CCC C:C:C:C:CCN C:C:C:C:N:C:C C:C:C:C:N:CC C:C:C:CCCC C:C:C:CCCN C:C:C:CCNC C:C:C:N:CC=O C:C:C:N:CCN C:C:CCCCC C:C:CCCCO C:C:CCCNC C:C:CCNCC C:C:N:CCNC C:CCCCC=O C:CCCCCN C:CCCNC=O C:CCCNCC C:CCNCCC C:CCNCCO C:N:C:C:C:CCl C:N:CCNCC CC:C:C:C:CCl CC:C:C:C:N:C CCCCCNC CCCCNC=O CCCCNCC CCCNCC:N CCCNCCC CCCNCCO CCNCCC=O CCNCCCN CCNCCCO CNCCCCN CNCCCNC ClC:C:C:C:C:N N:C:C:C:CC=O N:C:C:C:CCN N:CCNCCO NCCCNC=O O=CCCNC=O O=CNCCCO OCCCNCC OCCNCCO C:C:C:C:C:C:C:C C:C:C:C:C:C:C:N C:C:C:C:C:C:CC C:C:C:C:C:C:CCl C:C:C:C:C:C:N:C C:C:C:C:C:CC=O C:C:C:C:C:CCC C:C:C:C:C:CCN C:C:C:C:C:N:C:C C:C:C:C:C:N:CC C:C:C:C:CCCC C:C:C:C:CCCN C:C:C:C:CCNC C:C:C:C:N:C:C:C C:C:C:C:N:CC=O C:C:C:C:N:CCN C:C:C:CCCCC C:C:C:CCCCO C:C:C:CCCNC C:C:C:CCNCC C:C:C:N:CCNC C:C:CCCCC=O C:C:CCCCCN C:C:CCCNC=O C:C:CCCNCC C:C:CCNCCC C:C:CCNCCO C:C:N:C:C:C:CCl C:C:N:CCNCC C:CCCCCNC C:CCCNCC:C C:CCCNCC:N C:CCNCCC=O C:CCNCCCN C:N:CCNCCC C:N:CCNCCO CC:C:C:C:C:C:C CC:N:C:C:C:CCl CCCCCNCC CCCCNCCC CCCCNCCO CCCNCCCN CCCNCCCO CCNCCCCN CCNCCCNC CNCC:C:C:C:N CNCCCNC=O ClC:C:C:C:C:C:C ClC:C:C:C:CC=O ClC:C:C:C:CCN N:C:C:C:C:C:C:C N:CCNCCC=O N:CCNCCCN NCC:C:C:C:N:C NCCCNCCO O=CC:C:C:C:N:C O=CNCCCCN OCCCNCCO;23 1 3 5 14 2 2 8 1 5 3 15 3 3 2 1 1 2 5 6 6 4 2 16 4 3 2 3 1 2 1 1 1 3 5 3 9 3 1 1 4 1 1 16 3 4 3 3 1 2 1 1 2 2 2 1 1 1 1 1 2 1 6 4 4 1 7 1 1 2 6 4 4 3 3 2 2 2 2 2 2 2 1 2 2 2 2 2 2 1 1 1 1 4 4 6 2 5 1 3 4 2 3 5 3 3 2 3 2 2 2 4 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 1 1 2 1 3 2 2 4 1 3 2 1 2 1 1 1 1 1 1 2 2 3 2 3 2 1 2 2 1 2 4 2 2 2 2 1 2 2 2 2 2 4 2 2 2 2 2 2 1 2 4 4 2 2 1 1 2 1 1 2 2 3 3 2 2 1 4 1 2 1 1 1 1 1 1 1 2 1 1 2 $$$$ Amprenavir NPC 12051113412D 35 37 0 0 0 0 999 V2000 3.8844 -6.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8824 -6.9719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5969 -7.3828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3115 -6.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3070 -6.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5919 -5.7323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5042 -2.4459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3208 -2.4459 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5776 -1.6617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0917 -1.1750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7567 -1.6617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0292 -2.8583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7417 -2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 -2.8542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1667 -2.4417 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8792 -2.8500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5917 -2.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7399 -1.6208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1649 -1.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8784 -1.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5915 -1.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3045 -1.2012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3032 -0.3753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5828 0.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8726 -0.3803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8810 -3.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5964 -4.0859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5982 -4.9109 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3099 -3.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0253 -4.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7389 -3.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7708 -4.9083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4208 -4.9083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0271 -4.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5983 -8.2078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 13 18 2 0 0 0 0 2 3 1 0 0 0 0 15 19 1 1 0 0 0 8 9 1 0 0 0 0 19 20 1 0 0 0 0 9 10 1 0 0 0 0 20 21 2 0 0 0 0 10 11 1 0 0 0 0 21 22 1 0 0 0 0 11 7 1 0 0 0 0 22 23 2 0 0 0 0 5 6 2 0 0 0 0 23 24 1 0 0 0 0 8 12 1 1 0 0 0 24 25 2 0 0 0 0 25 20 1 0 0 0 0 6 1 1 0 0 0 0 16 26 1 0 0 0 0 12 13 1 0 0 0 0 26 27 1 0 0 0 0 7 8 1 0 0 0 0 27 28 1 0 0 0 0 13 14 1 0 0 0 0 27 29 1 0 0 0 0 1 2 2 0 0 0 0 29 30 1 0 0 0 0 14 15 1 0 0 0 0 30 31 1 0 0 0 0 3 4 2 0 0 0 0 28 32 2 0 0 0 0 15 16 1 0 0 0 0 28 33 2 0 0 0 0 28 6 1 0 0 0 0 30 34 1 0 0 0 0 16 17 1 6 0 0 0 3 35 1 0 0 0 0 M END > <Name> Amprenavir > <MolecularFormula> C25H35N3O6S > <MolecularWeight> 505.63 > <ExactMass> 505.2247 > <HeavyAtoms> 35 > <Rings> 3 > <AromaticRings> 2 > <MolecularVolume> 467.95 > <RotatableBonds> 12 > <HydrogenBondDonors> 3 > <HydrogenBondAcceptors> 9 > <SLogP> 5.48 > <SMR> 136.77 > <TPSA> 133.26 > <Fsp3Carbons> 0.48 > <Sp3Carbons> 12 > <MolecularComplexity> 89 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;211;NumericalValues;IDsAndValuesString;C N O S C:C C=O CC CN CO CS NS O=S C:C:C C:CC C:CN C:CS CCC CCN CCO CNC CNS COC CS=O CSN NC=O NCO NS=O O=CO O=S=O C:C:C:C C:C:CC C:C:CN C:C:CS C:CCC C:CS=O C:CSN CCCC CCCN CCCO CCNC CCNS CCOC CNC=O CNCO CNS=O CNSC COC=O COCN NCCO OCCO C:C:C:C:C C:C:C:CC C:C:C:CN C:C:C:CS C:C:CCC C:C:CS=O C:C:CSN C:CCCC C:CCCN C:CSNC CCCCC CCCCN CCCCO CCCNC CCCNS CCCOC CCNC=O CCNCC CCNCO CCNS=O CCNSC CCOC=O CCOCN CNCCO CNCOC COCCO NCCCN OCCCO OCCNS C:C:C:C:C:C C:C:C:C:CC C:C:C:C:CN C:C:C:C:CS C:C:C:CCC C:C:C:CS=O C:C:C:CSN C:C:CCCC C:C:CCCN C:C:CSNC C:CCCCC C:CCCCO C:CCCNC C:CSNCC CCCCCN CCCCNC CCCCNS CCCCOC CCCNC=O CCCNCC CCCNCO CCCNS=O CCCNSC CCCOC=O CCCOCN CCNCCO CCNCOC CCOCCO CCOCNC CNCCCN COCCCO COCCOC CSNCCO NC:C:C:CS NCCCNS NCOCCO O=CNCCO O=COCCO O=SNCCO OCCNCO C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:C:CN C:C:C:C:C:CS C:C:C:C:CCC C:C:C:C:CS=O C:C:C:C:CSN C:C:C:CCCC C:C:C:CCCN C:C:C:CSNC C:C:CCCCC C:C:CCCCO C:C:CCCNC C:C:CSNCC C:CCCCCN C:CCCNC=O C:CCCNCO C:CSNCCC C:CSNCCO CCCCCNC CCCCCNS CCCCNCC CCCCNS=O CCCCNSC CCCNCCC CCCNCCO CCCNCOC CCCOCNC CCNCCCN CCNCOCC CCOCCOC CNCCCNC CNCCCNS CNCOCCO COCCOC=O COCCOCN COCNCCO CSNCCCN NC:C:C:CS=O NC:C:C:CSN NCCCNC=O NCCCNCO NCCCNS=O NCOCCCO O=COCCCO OCCCOCC C:C:C:C:C:CCC C:C:C:C:C:CS=O C:C:C:C:C:CSN C:C:C:C:CCCC C:C:C:C:CCCN C:C:C:C:CSNC C:C:C:CCCCC C:C:C:CCCCO C:C:C:CCCNC C:C:C:CSNCC C:C:CCCCCN C:C:CCCNC=O C:C:CCCNCO C:C:CSNCCC C:C:CSNCCO C:CCCCCNC C:CCCCCNS C:CCCNCOC C:CSNCCCC C:CSNCCCN CC:C:C:C:C:C:C CCCCCNCC CCCCCNS=O CCCCCNSC CCCCNCCC CCCNCCCN CCCNCOCC CCCOCNCC CCNCCCNC CCNCOCCO CCOCCOC=O CCOCCOCN CCOCNCCO CNCCCNC=O CNCCCNCO CNCCCNS=O CNCCCNSC CNCOCCCO CNCOCCOC CNSC:C:C:CN COCCCOCC COCNCCCN NC:C:C:C:C:C:C O=CNCCCNS OCNCCCNS SC:C:C:C:C:C:C;25 3 6 1 12 1 10 5 5 1 1 2 12 2 2 2 8 4 6 2 2 2 2 1 1 1 2 1 1 12 2 2 2 2 4 2 3 5 4 4 2 4 1 1 4 2 1 1 2 1 12 2 2 2 2 4 2 2 2 4 1 1 1 5 3 2 2 1 2 4 2 2 2 2 1 2 1 1 1 2 2 2 2 2 4 2 2 2 4 2 2 2 4 1 1 1 1 2 3 2 6 3 1 1 1 2 1 2 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 2 4 2 2 2 4 2 2 2 4 2 2 2 6 2 1 1 1 2 1 2 2 2 1 1 4 1 1 1 1 1 1 1 1 4 2 1 1 2 1 1 1 1 2 1 2 2 4 2 2 2 4 2 2 2 6 2 2 2 2 2 2 1 1 2 1 2 2 4 2 1 2 1 1 2 1 1 2 1 1 1 4 1 1 1 1 1 1 $$$$ Taltirelin NPC 12051113412D 29 31 0 0 1 0 999 V2000 -2.7500 -1.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4645 -2.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4645 -2.8813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7500 -3.2938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0355 -2.8813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0355 -2.0562 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1789 -3.2938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7500 -4.1188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1789 -1.6437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3211 -1.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3211 -0.8187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6066 -2.0562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1079 -1.6438 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1079 -0.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8223 -2.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8224 -0.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8223 -2.8813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5368 -1.6438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1549 -3.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4098 -4.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2348 -4.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4898 -3.3662 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2744 -3.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4459 -2.3043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 -3.6633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6054 0.6748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8211 0.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6074 -0.6600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0913 0.0081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 2 9 2 0 0 0 0 6 10 1 1 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 1 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 17 19 1 0 0 0 0 17 22 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 6 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 27 16 2 0 0 0 0 16 28 1 0 0 0 0 26 27 1 0 0 0 0 28 29 2 0 0 0 0 26 29 1 0 0 0 0 M END > <Name> Taltirelin > <MolecularFormula> C17H23N7O5 > <MolecularWeight> 405.41 > <ExactMass> 405.1761 > <HeavyAtoms> 29 > <Rings> 3 > <AromaticRings> 1 > <MolecularVolume> 357.15 > <RotatableBonds> 6 > <HydrogenBondDonors> 4 > <HydrogenBondAcceptors> 12 > <SLogP> -1.16 > <SMR> 99.82 > <TPSA> 170.59 > <Fsp3Carbons> 0.53 > <Sp3Carbons> 9 > <MolecularComplexity> 67 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;183;NumericalValues;IDsAndValuesString;C N O C:C C:N C=O CC CN C:C:N C:CC C:N:C CC:N CC=O CCC CCN CNC N:C:N NC=O NCN C:C:N:C C:CCC C:N:C:N C:N:CC CC:C:N CCC:N CCC=O CCCC CCCN CCNC CNC=O CNCN N:C:C:N NCC=O NCCN C:CCCC C:CCCN C:N:C:CC C:N:C:N:C C:N:CCC CC:N:C:N CCC:C:N CCCC:N CCCC=O CCCCC CCCCN CCCNC CCNC=O CCNCC CCNCN CNCC=O CNCCN CNCNC N:CCCN NCCC=O NCCCN NCNC=O O=CNC=O C:C:N:C:N:C C:CCCC=O C:CCCCN C:CCCNC C:N:C:CCC C:N:C:N:CC C:N:CCCC C:N:CCCN CCC:N:C:N CCCC:C:N CCCCC=O CCCCCN CCCCNC CCCNC=O CCCNCC CCNCC=O CCNCCN CCNCNC CNCCC:N CNCCC=O CNCCCN CNCCNC CNCNC=O N:C:CCCN N:CCCC=O N:CCCCN NCCCC=O NCCCCN NCCNC=O NCCNCN NCNCC=O O=CCCC=O O=CCNC=O C:CCCCNC C:CCCNC=O C:CCCNCC C:N:C:CCCC C:N:C:CCCN C:N:C:N:CCC C:N:CCCC=O C:N:CCCCN C:N:CCCNC CC:C:N:C:N:C CCCC:N:C:N CCCCCNC CCCCNC=O CCCCNCC CCCNCC=O CCCNCCC CCCNCCN CCCNCNC CCNCCC:N CCNCCNC CCNCNC=O CCNCNCC CNCCC:C:N CNCCCC:N CNCCCC=O CNCCCCN CNCCNC=O CNCCNCN CNCNCC=O CNCNCCN N:C:CCCC=O N:C:CCCCN N:C:N:CCCN N:CCCNC=O NCCCCC=O NCCCCCN NCCCNC=O NCCNCC=O NCCNCCN O=CCCNC=O C:CCCCNCC C:CCCNCCC C:CCCNCCN C:N:C:CCCC=O C:N:C:CCCCN C:N:C:CCCNC C:N:C:N:CCCC C:N:C:N:CCCN C:N:CCCCNC C:N:CCCNC=O C:N:CCCNCC CCC:C:N:C:N:C CCCCCNC=O CCCCCNCC CCCCNCC=O CCCCNCCC CCCCNCCN CCCCNCNC CCCNCCC:N CCCNCCNC CCNCCC:C:N CCNCCCC:N CCNCCCC=O CCNCCCCN CCNCCNC=O CCNCCNCC CCNCCNCN CCNCNCC=O CCNCNCCN CNCCC:N:C:N CNCCCC:C:N CNCCCCC=O CNCCCCCN CNCCCCNC CNCCCNC=O CNCCCNCN CNCCNCC=O CNCCNCCN CNCCNCNC CNCNCCC=O N:C:CCCNC=O N:C:N:CCCC=O N:C:N:CCCCN N:CCCNCCN NCCCCCNC NCCCCNC=O NCCNCNC=O O=CCCCCNC O=CCCCNC=O O=CCCNCNC O=CCNCNC=O O=CNCCCCN O=CNCCCNC;17 7 5 1 4 5 10 11 2 1 2 1 4 7 11 8 1 6 1 2 1 2 1 1 1 4 4 8 15 8 3 1 3 3 1 1 1 1 1 1 1 1 4 1 5 9 8 6 3 4 7 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 7 5 8 3 8 4 1 1 1 3 1 1 1 1 2 1 3 1 1 1 3 2 1 1 1 1 1 1 1 1 1 1 2 2 6 2 3 5 2 1 7 2 1 1 2 3 4 3 1 2 2 1 1 1 1 1 1 1 2 2 1 3 1 1 1 1 1 1 1 2 1 1 1 1 1 2 4 3 1 1 5 1 3 2 3 5 3 2 1 1 1 2 1 1 2 1 1 2 4 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 $$$$ Clidinium NPC 12051113412D 26 29 0 0 0 0 999 V2000 -0.7154 -0.2517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0030 0.5331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4939 1.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7963 1.9481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6157 2.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1279 1.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8209 0.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4662 -0.6272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1272 -0.1426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8824 -0.4693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9788 -1.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3211 -1.7843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5645 -1.4541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 -0.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3029 0.4628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0070 -1.4927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7135 -0.2588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4259 -0.6748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2228 -0.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0134 -1.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8103 -1.1757 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.0197 -0.6748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6072 -1.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8103 -0.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2228 0.3638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3978 -1.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 2 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 25 19 1 0 0 0 0 21 26 1 0 0 0 0 M CHG 1 21 1 M END > <Name> Clidinium > <MolecularFormula> C22H26NO3+ > <MolecularWeight> 352.45 > <ExactMass> 352.1913 > <HeavyAtoms> 26 > <Rings> 5 > <AromaticRings> 2 > <MolecularVolume> 334.33 > <RotatableBonds> 5 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 4 > <SLogP> 3.85 > <SMR> 101.25 > <TPSA> 46.53 > <Fsp3Carbons> 0.41 > <Sp3Carbons> 9 > <MolecularComplexity> 61 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;117;NumericalValues;IDsAndValuesString;C N O C:C C=O CC CN CO C:C:C C:CC CC=O CCC CCN CCO CNC COC O=CO C:C:C:C C:C:CC C:CCC C:CCO CCC=O CCCC CCCN CCCO CCNC CCOC COC=O NCCO O=CCO OCCO C:C:C:C:C C:C:C:CC C:C:CCC C:C:CCO C:CCC:C C:CCC=O C:CCCO CCCCC CCCCN CCCCO CCCNC CCCOC CCNCC CCOC=O CCOCC CNCCO COCCN COCCO C:C:C:C:C:C C:C:C:C:CC C:C:C:CCC C:C:C:CCO C:C:CCC:C C:C:CCC=O C:C:CCCO C:CCCOC CCCCNC CCCCOC CCCNCC CCCOC=O CCCOCC CCNCCO CCOCCN CCOCCO CNCCOC NCCCCO NCCOC=O C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:CCC C:C:C:C:CCO C:C:C:CCC:C C:C:C:CCC=O C:C:C:CCCO C:C:CCC:C:C C:C:CCCOC C:CCCOCC CCCCCNC CCCCNCC CCCCOC=O CCCCOCC CCCOCCC CCCOCCN CCCOCCO CCNCCOC CCOCCNC CNCCCCO CNCCOC=O COCCCCN NCCOCCO C:C:C:C:C:CCC C:C:C:C:C:CCO C:C:C:C:CCC:C C:C:C:C:CCC=O C:C:C:C:CCCO C:C:C:CCC:C:C C:C:C:CCCOC C:C:CCCOCC C:CCCOCCC C:CCCOCCN CC:C:C:C:C:C:C CCCCCNCC CCCCNCCC CCCCNCCO CCCCOCCC CCCCOCCO CCCOCCNC CCNCCCCO CCNCCOC=O CCNCCOCC CCOCCCCN CNCCCCCN CNCCCCOC CNCCOCCO NCCCCOC=O OCCCCNCC;22 1 3 12 1 9 4 3 12 4 1 9 3 6 6 1 1 12 4 8 4 2 6 3 4 9 3 1 1 1 1 12 4 8 4 4 4 4 3 6 2 9 4 3 2 2 3 1 1 2 4 8 4 8 4 4 4 14 2 1 2 6 2 1 2 3 2 1 2 2 8 4 8 4 4 4 4 8 9 3 2 2 4 2 2 2 3 6 3 2 1 4 2 8 4 4 8 4 8 8 4 2 1 3 2 4 2 6 1 2 2 2 6 6 3 2 2 $$$$ Piroheptine NPC 12051113412D 23 26 0 0 0 0 999 V2000 -1.1666 3.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3261 2.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7048 1.8030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0995 1.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5227 1.2783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0201 0.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7787 0.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4870 0.5582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1634 -0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4816 -0.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1960 -0.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9105 -0.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9105 -1.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1960 -1.8991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4816 -1.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1634 -2.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9678 -1.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3257 -1.0741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1484 -1.1358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6131 -0.4541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2552 0.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4325 0.3508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9678 -0.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 10 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 9 23 1 0 0 0 0 18 23 2 0 0 0 0 M END > <Name> Piroheptine > <MolecularFormula> C22H25N > <MolecularWeight> 303.44 > <ExactMass> 303.1987 > <HeavyAtoms> 23 > <Rings> 4 > <AromaticRings> 2 > <MolecularVolume> 310.44 > <RotatableBonds> 1 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 1 > <SLogP> 5.56 > <SMR> 99.13 > <TPSA> 3.24 > <Fsp3Carbons> 0.36 > <Sp3Carbons> 8 > <MolecularComplexity> 44 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;118;NumericalValues;IDsAndValuesString;C N C:C C=C CC CN C:C:C C:CC C=CC CCC CCN CNC C:C:C:C C:C:CC C:CC=C C:CCC C=CCC C=CCN CC:CC CC=CC CCCC CCCN CCNC C:C:C:C:C C:C:C:CC C:C:CC=C C:C:CCC C:CC=CC C:CCC:C C:CCCC C=CC:CC C=CCCN C=CCNC CC:CCC CC=CCC CC=CCN CCCCC CCCCN CCCNC CCNCC C:C:C:C:C:C C:C:C:C:CC C:C:C:CC=C C:C:C:CCC C:C:CC=CC C:C:CCC:C C:C:CCCC C:CC=CCC C:CC=CCN C:CCC:CC C:CCCC:C C=CC:CCC C=CCCNC C=CCNCC CC:CC=CC CC:CCCC CC=CCCN CC=CCNC CCC:CCC CCCCCN CCCCNC CCCNCC C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:CC=C C:C:C:C:CCC C:C:C:CC=CC C:C:C:CCC:C C:C:C:CCCC C:C:CC=CCC C:C:CC=CCN C:C:CCC:C:C C:C:CCC:CC C:C:CCCC:C C:CC=CCCN C:CC=CCNC C:CCC:CCC C:CCCC:CC C=CC:CCCC C=CCCNCC CC:CC=CCC CC:CC=CCN CC=CC:CCC CC=CCCNC CC=CCNCC CCCCCNC CCCCNCC CNCCCCN C:C:C:C:C:CC=C C:C:C:C:C:CCC C:C:C:C:CC=CC C:C:C:C:CCC:C C:C:C:C:CCCC C:C:C:CC=CCC C:C:C:CC=CCN C:C:C:CCC:C:C C:C:C:CCC:CC C:C:C:CCCC:C C:C:CC=CCCN C:C:CC=CCNC C:C:CCC:CCC C:C:CCCC:C:C C:C:CCCC:CC C:CC=CCCNC C:CC=CCNCC C:CCC:CCCC C:CCCC:CC=C C:CCCC:CCC CC:C:C:C:C:C:C CC:C:C:C:C:CC CC:CC=CCCN CC:CC=CCNC CC=CC:CCCC CC=CCCNCC CCC:CC=CCC CCC:CC=CCN CCCCCNCC CCNCCCCN;22 1 12 1 10 3 12 8 4 6 4 3 12 8 4 8 2 1 2 4 3 2 8 12 8 4 8 8 4 4 2 1 2 4 4 2 1 1 2 4 2 8 4 8 8 8 4 8 4 4 4 2 1 2 4 2 2 4 2 1 2 2 2 4 4 8 8 8 4 8 4 4 4 8 4 8 2 3 2 3 4 2 4 2 4 2 1 1 2 4 8 8 4 8 4 8 4 8 4 8 3 4 4 4 8 1 3 1 4 2 2 4 4 6 4 2 1 1 $$$$ Carubicin NPC 12051113412D 37 41 0 0 0 0 999 V2000 4.7622 -2.9719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7637 -2.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4844 -3.3767 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0663 -3.3742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0693 -1.7323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4874 -1.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2043 -2.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4829 -4.2037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3519 -2.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0648 -4.2010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3534 -2.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0708 -0.8974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2058 -2.1476 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2013 -4.6084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6320 -3.3715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6350 -1.7297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6859 -1.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7553 -2.6884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9170 -4.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1998 -5.4434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9178 -2.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6305 -4.1984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9193 -2.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6365 -0.8947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3932 -2.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6883 -0.8733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6354 -4.6111 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9140 -5.8521 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2099 -3.3689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2130 -1.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6339 -5.4460 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3512 -4.2089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9125 -6.6831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4917 -2.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -4.1959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4932 -2.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3482 -5.8548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 6 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 11 16 1 0 0 0 0 13 17 1 1 0 0 0 13 18 1 6 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 15 22 2 0 0 0 0 16 23 1 0 0 0 0 16 24 2 0 0 0 0 17 25 1 0 0 0 0 17 26 2 0 0 0 0 19 27 1 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 23 30 1 0 0 0 0 27 31 1 0 0 0 0 27 32 1 6 0 0 0 28 33 1 6 0 0 0 29 34 2 0 0 0 0 29 35 1 0 0 0 0 30 36 2 0 0 0 0 31 37 1 6 0 0 0 7 13 1 0 0 0 0 9 11 1 0 0 0 0 21 23 2 0 0 0 0 28 31 1 0 0 0 0 34 36 1 0 0 0 0 M END > <Name> Carubicin > <MolecularFormula> C26H27NO10 > <MolecularWeight> 513.49 > <ExactMass> 513.1635 > <HeavyAtoms> 37 > <Rings> 5 > <AromaticRings> 2 > <MolecularVolume> 449.90 > <RotatableBonds> 3 > <HydrogenBondDonors> 6 > <HydrogenBondAcceptors> 11 > <SLogP> 2.16 > <SMR> 128.02 > <TPSA> 198.91 > <Fsp3Carbons> 0.42 > <Sp3Carbons> 11 > <MolecularComplexity> 60 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;290;NumericalValues;IDsAndValuesString;C N O C:C C=O CC CN CO C:C:C C:CC C:CO CC=O CCC CCN CCO COC OCO C:C:C:C C:C:CC C:C:CO C:CC=O C:CCC C:CCO CC:CC CC:CO CCC=O CCCC CCCN CCCO CCOC COCO NCCO O=CCO OCCO C:C:C:C:C C:C:C:CC C:C:C:CO C:C:CC=O C:C:CCC C:C:CCO C:CCC:C C:CCCC C:CCCO C:CCOC CC:C:CC CC:C:CO CC:CC=O CC:CCC CC:CCO CCC:CO CCCC=O CCCCC CCCCN CCCCO CCCOC CCOCC CCOCO COCCO COCOC NCCCO O=CC:CO OC:CCO OCCCO C:C:C:C:C:C C:C:C:C:CC C:C:C:C:CO C:C:C:CC=O C:C:C:CCC C:C:C:CCO C:C:CCC:C C:C:CCCC C:C:CCCO C:C:CCOC C:CCC:CC C:CCC:CO C:CCCC=O C:CCCCC C:CCCCO C:CCOCC C:CCOCO CC:C:C:CC CC:C:CC=O CC:C:CCC CC:C:CCO CC:CCCC CC:CCCO CC:CCOC CCC:C:CO CCC:CC=O CCC:CCO CCCC:CO CCCCC=O CCCCCC CCCCCO CCCCOC CCCOCC CCCOCO CCOCCO CCOCOC COCC:CO COCCCN COCCCO O=CC:C:CO O=CC:CC=O O=CCCCO OC:C:C:CO OC:C:CCO OC:CCCO OCCCCO OCCOCO C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:C:CO C:C:C:C:CC=O C:C:C:C:CCC C:C:C:C:CCO C:C:C:CCC:C C:C:C:CCCC C:C:C:CCCO C:C:C:CCOC C:C:CCC:C:C C:C:CCC:CC C:C:CCC:CO C:C:CCCC=O C:C:CCCCC C:C:CCCCO C:C:CCOCC C:C:CCOCO C:CCC:C:CC C:CCC:C:CO C:CCC:CC=O C:CCC:CCC C:CCCCC=O C:CCCCCC C:CCCCCO C:CCOCCC C:CCOCOC CC:C:C:C:CC CC:C:C:C:CO CC:C:C:CC=O CC:C:C:CCC CC:C:C:CCO CC:C:CCCC CC:C:CCCO CC:C:CCOC CC:CCC:CO CC:CCCC=O CC:CCCCC CC:CCCCO CC:CCOCC CC:CCOCO CCC:C:CC=O CCC:C:CCC CCC:C:CCO CCC:CCOC CCCC:C:CO CCCC:CCO CCCCC:CO CCCCCCO CCCCCOC CCCCOCC CCCCOCO CCCOCCC CCCOCCO CCCOCOC CCOCC:CO CCOCCCN CCOCCCO CCOCOCC COCC:C:CO COCCCC=O COCCCCO COCOCCO NCCCOCO O=CC:C:CCO O=CCCC:CO OC:C:CCCO OC:CCC:CO OC:CCCCO OC:CCOCO OCC:CCCO OCCCOCO C:C:C:C:C:CC=O C:C:C:C:C:CCC C:C:C:C:C:CCO C:C:C:C:CCC:C C:C:C:C:CCCC C:C:C:C:CCCO C:C:C:C:CCOC C:C:C:CCC:C:C C:C:C:CCC:CC C:C:C:CCC:CO C:C:C:CCCC=O C:C:C:CCCCC C:C:C:CCCCO C:C:C:CCOCC C:C:C:CCOCO C:C:CCC:C:CC C:C:CCC:C:CO C:C:CCC:CC=O C:C:CCC:CCC C:C:CCCCC=O C:C:CCCCCC C:C:CCCCCO C:C:CCOCCC C:C:CCOCOC C:CCC:C:C:CC C:CCC:C:CCC C:CCC:C:CCO C:CCC:CCC:C C:CCCCCC:C C:CCCCCOC C:CCOCCCC C:CCOCCCN C:CCOCOCC CC:C:C:C:C:C:C CC:C:C:C:C:CC CC:C:C:C:C:CO CC:C:C:C:CC=O CC:C:C:C:CCC CC:C:C:C:CCO CC:C:C:CCCC CC:C:C:CCCO CC:C:C:CCOC CC:C:CCC:CC CC:C:CCC:CO CC:C:CCCC=O CC:C:CCCCC CC:C:CCCCO CC:C:CCOCC CC:C:CCOCO CC:CCC:C:CO CC:CCCCC=O CC:CCCCCC CC:CCOCCC CC:CCOCOC CCC:C:C:C:CO CCC:C:C:CC=O CCC:C:C:CCC CCC:C:C:CCO CCC:C:CCCC CCC:C:CCCO CCC:C:CCOC CCC:CCC:CO CCC:CCOCC CCC:CCOCO CCCC:C:CC=O CCCC:CCCC CCCC:CCOC CCCCC:C:CO CCCCCC:CO CCCCCCOC CCCCCOCC CCCCCOCO CCCCOCCC CCCCOCOC CCCOCC:CO CCCOCCCN CCCOCCCO CCCOCOCC CCOCC:C:CO CCOCCCC=O CCOCCCCO CCOCOCCO COCC:C:CC=O COCC:CCCO COCOCC:CO COCOCCCN COCOCCCO NCCCOCCC NCCCOCCO O=CC:C:C:C:CO O=CC:C:C:CCO O=CC:C:CCCO O=CC:CCC:CC O=CC:CCC:CO O=CCCC:C:CO O=CCCC:CCO O=CCCCC:CO O=CCCCOCO OC:C:C:C:C:C:C OC:C:C:C:CCO OC:C:CCC:CO OC:C:CCCCO OC:C:CCOCO OC:CCCCCO OCC:CCCCC OCCC:CCCC OCCCCCOC OCCCCOCC;26 1 10 12 3 16 1 9 12 12 6 6 13 2 11 2 1 12 12 6 8 12 2 3 5 2 10 2 9 6 2 1 1 1 12 12 6 8 12 2 8 6 2 2 2 5 4 6 1 5 2 7 1 7 4 4 4 1 1 3 3 1 1 2 12 6 8 12 2 16 6 2 2 5 6 2 7 2 2 2 4 2 4 1 1 1 1 5 4 1 3 1 2 4 3 4 2 1 4 1 3 1 3 2 1 2 1 1 2 1 2 6 3 8 12 2 16 6 2 2 8 8 6 2 6 2 2 2 4 6 6 1 2 5 2 2 2 2 5 4 8 2 3 1 1 3 1 2 1 1 1 2 2 1 1 3 1 4 2 4 4 3 1 1 2 1 4 1 4 1 1 1 1 1 1 1 1 1 1 1 1 1 4 6 1 16 6 2 2 16 8 6 2 6 2 2 2 4 6 8 4 2 6 2 2 2 8 4 2 2 1 2 2 2 4 6 3 5 2 4 1 6 2 2 2 1 1 4 1 1 1 2 1 1 1 1 5 4 4 2 3 1 1 1 1 1 3 1 1 2 3 2 4 2 3 3 1 1 1 4 1 1 3 2 1 1 1 1 1 1 1 3 2 1 2 3 1 1 1 1 3 1 2 1 1 1 2 1 1 1 $$$$ Norfloxacin NPC 12051113412D 23 25 0 0 0 0 999 V2000 1.8328 -1.8114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1183 -1.3989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1183 -0.5739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8328 -0.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8328 0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5472 1.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5472 1.9011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2617 0.6636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1183 1.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1183 1.9011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4038 0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3106 1.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0251 0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7396 1.0761 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0251 -0.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3106 -0.5739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4038 -0.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7396 -0.5739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4541 -0.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1685 -0.5739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1685 -1.3989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4541 -1.8114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7396 -1.3989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 3 17 1 0 0 0 0 11 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 18 23 1 0 0 0 0 M END > <Name> Norfloxacin > <MolecularFormula> C16H18FN3O3 > <MolecularWeight> 319.33 > <ExactMass> 319.1332 > <HeavyAtoms> 23 > <Rings> 3 > <AromaticRings> 2 > <MolecularVolume> 276.08 > <RotatableBonds> 3 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 6 > <SLogP> 3.31 > <SMR> 87.95 > <TPSA> 74.57 > <Fsp3Carbons> 0.38 > <Sp3Carbons> 6 > <MolecularComplexity> 72 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;192;NumericalValues;IDsAndValuesString;C F N O C:C C:N C=O CC CF CN CO C:C:C C:C:N C:C=O C:CC C:CF C:CN C:N:C C:NC CC=O CCN CCO CNC O=CO C:C:C:C C:C:C:N C:C:C=O C:C:CC C:C:CF C:C:CN C:C:N:C C:C:NC C:CC=O C:CCO C:CNC C:NCC CC:C:N CC:C=O CCNC FC:CN NCCN C:C:C:C:C C:C:C:C:N C:C:C:C=O C:C:C:CC C:C:C:CF C:C:C:CN C:C:C:N:C C:C:C:NC C:C:CC=O C:C:CCO C:C:CNC C:C:N:C:C C:C:NCC C:CNCC C:N:C:CC CC:C:NC CCNCC CNC:CF CNCCN N:C:C:C=O N:C:C:CN N:C:CC=O N:C:CCO O=C:CC=O O=C:CCO C:C:C:C:C:C C:C:C:C:C:N C:C:C:C:C=O C:C:C:C:CC C:C:C:C:CF C:C:C:C:CN C:C:C:C:N:C C:C:C:C:NC C:C:C:CC=O C:C:C:CCO C:C:C:CNC C:C:C:N:C:C C:C:C:NCC C:C:CNCC C:C:N:C:CC C:CNCCN C:N:C:C:C=O C:N:C:C:CN C:N:C:CC=O C:N:C:CCO CC:C:C:C:N CC:C:NCC CCNC:CF CCNCCN CN:C:C:C=O CN:C:C:CN CN:C:CC=O CN:C:CCO CNC:C:C:N CNCCNC FC:C:C:C:N FC:C:C:C=O C:C:C:C:C:C:C C:C:C:C:C:C:N C:C:C:C:C:C=O C:C:C:C:C:CC C:C:C:C:C:CF C:C:C:C:C:CN C:C:C:C:C:N:C C:C:C:C:C:NC C:C:C:C:CC=O C:C:C:C:CCO C:C:C:C:CNC C:C:C:C:N:C:C C:C:C:C:NCC C:C:C:CNCC C:C:C:N:C:C:C C:C:C:N:C:CC C:C:CNCCN C:C:N:C:C:C=O C:C:N:C:C:CN C:C:N:C:CC=O C:C:N:C:CCO C:CNCCNC C:N:C:C:C:CC C:N:C:C:C:CF C:N:C:C:CNC CC:C:C:C:CF CC:C:C:C:NC CCN:C:C:C=O CCN:C:C:CN CCN:C:CC=O CCN:C:CCO CCNC:C:C:N CCNCCNC CN:C:C:C:CF CN:C:C:CNC FC:CNCCN N:C:C:C:C:CN N:C:C:C:CC=O N:C:C:C:CCO NC:C:C:C:C=O C:C:C:C:C:C:C:C C:C:C:C:C:C:C=O C:C:C:C:C:C:CC C:C:C:C:C:C:CF C:C:C:C:C:C:CN C:C:C:C:C:C:N:C C:C:C:C:C:C:NC C:C:C:C:C:CC=O C:C:C:C:C:CCO C:C:C:C:C:CNC C:C:C:C:C:N:C:C C:C:C:C:C:NCC C:C:C:C:CNCC C:C:C:C:N:C:C:C C:C:C:C:N:C:CC C:C:C:CNCCN C:C:C:N:C:C:C=O C:C:C:N:C:C:CN C:C:C:N:C:CC=O C:C:C:N:C:CCO C:C:CNCCNC C:C:N:C:C:C:CF C:C:N:C:C:CNC C:CNCCNCC C:N:C:C:C:C:CN C:N:C:C:C:CC=O C:N:C:C:C:CCO C:N:C:C:CNCC CC:C:C:C:C:CN CC:C:C:C:N:C:C CC:C:C:C:NCC CC:C:N:C:C:C=O CC:C:N:C:C:CN CCN:C:C:C:CF CCN:C:C:CNC CCNC:C:C:NC CN:C:C:C:C:C:N CN:C:C:C:C:CN CN:C:C:C:CC=O CN:C:C:C:CCO CNC:C:C:C:C:N CNC:C:C:C:C=O CNCCNC:CF CNCCNCCN FC:C:C:C:C:C:C FC:C:C:C:C:C:N FC:C:C:C:C:C=O FC:C:C:C:C:CN FC:C:C:C:CC=O FC:C:C:C:CCO N:C:C:C:C:C:C:C N:C:C:CNCCN NC:C:C:C:C:C:C O=C:C:C:N:C:C:C;16 1 3 3 9 2 2 4 1 6 1 10 3 2 2 2 2 1 2 1 5 1 4 1 11 4 3 1 2 2 3 3 2 2 4 2 1 1 6 1 2 12 4 2 2 3 2 4 4 1 1 4 2 3 4 1 1 2 2 6 2 1 1 1 1 1 7 4 2 2 3 4 2 4 2 2 4 3 4 4 2 4 2 1 1 1 1 1 2 1 2 1 1 1 2 2 2 1 6 3 2 2 3 3 3 4 2 2 8 2 4 4 2 2 4 2 1 2 2 4 1 2 2 1 1 2 1 1 1 2 2 2 2 2 1 1 1 2 4 1 2 1 2 2 3 2 2 6 4 4 8 2 2 4 1 1 2 2 4 2 2 2 1 1 1 2 2 1 1 1 1 2 2 2 1 1 1 1 2 4 2 1 1 1 1 1 1 1 4 2 1 2 $$$$ Tibolone NPC 12051113412D 23 26 0 0 1 0 999 V2000 0.9258 -1.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2113 -1.2510 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5032 -1.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2177 -1.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2177 -0.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9321 -0.0135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6466 -0.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6466 -1.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3611 -1.6635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9321 -1.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5032 -0.0135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5032 0.8115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2113 1.2240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9258 0.8115 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8670 1.6344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9258 -0.0135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7104 -0.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1953 0.3990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7104 1.0664 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7221 1.8914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1858 1.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6612 2.4149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2113 -0.4260 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 4 10 1 0 0 0 0 11 5 1 0 0 0 0 11 12 1 1 0 0 0 12 13 1 0 0 0 0 14 13 1 0 0 0 0 14 15 1 1 0 0 0 16 14 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 19 18 1 0 0 0 0 14 19 1 0 0 0 0 19 20 1 1 0 0 0 19 21 1 0 0 0 0 21 22 3 0 0 0 0 23 16 1 6 0 0 0 23 2 1 0 0 0 0 23 11 1 0 0 0 0 M END > <Name> Tibolone > <MolecularFormula> C21H28O2 > <MolecularWeight> 312.45 > <ExactMass> 312.2089 > <HeavyAtoms> 23 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 329.44 > <RotatableBonds> 0 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 2 > <SLogP> 4.17 > <SMR> 91.00 > <TPSA> 37.30 > <Fsp3Carbons> 0.76 > <Sp3Carbons> 16 > <MolecularComplexity> 42 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;57;NumericalValues;IDsAndValuesString;C O C#C C=C C=O CC CO C#CC C=CC CC=O CCC CCO C#CCC C#CCO C=CCC CC=CC CCC=O CCCC CCCO C#CCCC C=CCC=O C=CCCC CC=CCC CCCC=O CCCCC CCCCO C#CCCCC C=CCCC=O C=CCCCC CC=CCC=O CC=CCCC CCC=CCC CCCCC=O CCCCCC CCCCCO C#CCCCCC C=CCCCCC CC=CCCC=O CC=CCCCC CCC=CCC=O CCC=CCCC CCCCCC=O CCCCCCC CCCCCCO OCCCCCC C#CCCCCCC C=CCCCCCC C=CCCCCCO CC=CCCCCC CCC=CCCC=O CCC=CCCCC CCCC=CCC=O CCCC=CCCC CCCCCCC=O CCCCCCCC CCCCCCCO O=CCC=CCCC;21 2 1 1 1 22 1 1 4 2 32 3 2 1 5 4 2 45 4 4 1 7 10 2 55 4 4 1 5 2 10 5 2 64 5 5 12 1 9 3 12 4 78 10 1 11 12 2 21 1 11 1 9 5 87 10 3 $$$$ Clometerone NPC 12051113412D 29 32 0 0 0 0 999 V2000 0.9191 0.8021 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9191 -0.0229 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7041 1.0533 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2055 1.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0105 1.6299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2055 -0.4367 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7041 -0.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1923 0.3883 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9639 1.8411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5024 0.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5024 -0.0229 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2055 -1.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0201 0.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4045 2.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7717 2.0153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2160 -0.4367 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5024 -1.6785 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2160 -1.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9382 -0.0229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2160 0.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5024 -2.5063 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9382 -1.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6546 -0.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6546 -1.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3684 -1.6785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0019 -0.7164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7803 1.0961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4795 -0.7164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2055 0.3883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 1 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 1 0 0 0 4 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 8 13 1 6 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 1 0 0 0 17 21 1 6 0 0 0 18 22 2 0 0 0 0 19 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 7 8 1 0 0 0 0 10 11 1 0 0 0 0 17 18 1 0 0 0 0 23 24 1 0 0 0 0 2 26 1 6 0 0 0 3 27 1 6 0 0 0 11 28 1 6 0 0 0 6 29 1 1 0 0 0 M END > <Name> Clometerone > <MolecularFormula> C22H31ClO2 > <MolecularWeight> 362.93 > <ExactMass> 362.2013 > <HeavyAtoms> 25 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 364.59 > <RotatableBonds> 1 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 2 > <SLogP> 5.47 > <SMR> 100.96 > <TPSA> 34.14 > <Fsp3Carbons> 0.82 > <Sp3Carbons> 18 > <MolecularComplexity> 38 > <PathLengthFingerprints> FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;57;NumericalValues;IDsAndValuesString;C Cl O C=C C=O CC CCl C=CC CC=O CCC CCCl C=CC=O C=CCC C=CCCl CC=CC CCC=O CCCC CCCCl C=CCCC CC=CC=O CC=CCC CC=CCCl CCCC=O CCCCC CCCCCl C=CCCCC CC=CCCC CCC=CC=O CCC=CCC CCC=CCCl CCCCC=O CCCCCC CCCCCCl ClCC=CC=O C=CCCCC=O C=CCCCCC CC=CCCCC CCC=CCCC CCCC=CC=O CCCC=CCCl CCCCCC=O CCCCCCC CCCCCCCl C=CCCCCCC C=CCCCCCCl CC=CCCCCC CCC=CCCCC CCCC=CCCC CCCCC=CC=O CCCCC=CCCl CCCCCCC=O CCCCCCCC CCCCCCCCl ClCCCCCC=O ClCCCCCCC O=CC=CCCCC O=CCCCCCC;22 1 2 1 2 24 1 3 4 37 2 1 5 1 2 3 54 2 5 2 6 1 6 71 5 6 4 4 3 1 7 79 7 1 1 10 6 4 3 1 8 104 11 17 1 10 8 1 5 1 14 128 10 1 1 1 1 $$$$