Mercurial > repos > deepakjadmin > mayatool3_test2
diff data/Sample2.sdf @ 0:4816e4a8ae95 draft default tip
Uploaded
| author | deepakjadmin |
|---|---|
| date | Wed, 20 Jan 2016 09:23:18 -0500 |
| parents | |
| children |
line wrap: on
line diff
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/data/Sample2.sdf Wed Jan 20 09:23:18 2016 -0500 @@ -0,0 +1,12329 @@ +Fluprednidene + NPC 12051113412D + + 30 33 0 0 0 0 999 V2000 + 6.9176 -5.9788 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.4770 -6.7835 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.7567 -7.1857 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 6.9192 -6.8038 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 7.6933 -5.7303 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 6.1989 -7.2061 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 8.1919 -6.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7584 -8.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4754 -5.9585 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 6.1956 -5.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7076 -7.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0348 -6.7630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0381 -8.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3250 -4.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2006 -8.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3145 -7.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3162 -7.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4803 -8.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0169 -6.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4760 -7.7798 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0128 -3.9524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5938 -8.3961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8569 -5.7421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8863 -5.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7853 -5.4576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7226 -6.3681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2318 -5.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8594 -4.3903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1948 -6.1446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9143 -7.9641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3 2 1 0 0 0 0 + 4 1 1 0 0 0 0 + 5 1 1 0 0 0 0 + 6 4 1 0 0 0 0 + 7 5 1 0 0 0 0 + 8 3 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 1 1 0 0 0 0 + 11 4 1 0 0 0 0 + 12 3 1 0 0 0 0 + 13 8 2 0 0 0 0 + 5 14 1 1 0 0 0 + 15 6 1 0 0 0 0 + 16 12 2 0 0 0 0 + 17 13 1 0 0 0 0 + 18 15 1 0 0 0 0 + 19 7 2 0 0 0 0 + 2 20 1 6 0 0 0 + 21 14 2 0 0 0 0 + 22 17 2 0 0 0 0 + 5 23 1 6 0 0 0 + 1 24 1 1 0 0 0 + 9 25 1 1 0 0 0 + 3 26 1 1 0 0 0 + 27 14 1 0 0 0 0 + 28 27 1 0 0 0 0 + 7 11 1 0 0 0 0 + 6 2 1 0 0 0 0 + 18 8 1 0 0 0 0 + 17 16 1 0 0 0 0 + 6 29 1 1 0 0 0 + 2 9 1 0 0 0 0 + 4 30 1 6 0 0 0 +M END +> <Name> +Fluprednidene + +> <MolecularFormula> +C22H27FO5 + +> <MolecularWeight> +390.45 + +> <ExactMass> +390.1843 + +> <HeavyAtoms> +28 + +> <Rings> +4 + +> <AromaticRings> +0 + +> <MolecularVolume> +376.54 + +> <RotatableBonds> +2 + +> <HydrogenBondDonors> +3 + +> <HydrogenBondAcceptors> +5 + +> <SLogP> +2.96 + +> <SMR> +101.95 + +> <TPSA> +94.83 + +> <Fsp3Carbons> +0.64 + +> <Sp3Carbons> +14 + +> <MolecularComplexity> +53 + +$$$$ +Mitiglinide + NPC 12051113412D + + 23 25 0 0 1 0 999 V2000 + 4.3729 -3.6702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6584 -3.2577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9440 -3.6702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6584 -2.4327 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.9440 -2.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2295 -2.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2295 -3.2577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5150 -2.0202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7614 -2.3557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2093 -1.7426 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.6157 -1.7426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0282 -1.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6157 -0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2093 -0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6218 -1.0282 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.4288 -1.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3729 -2.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0874 -2.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8019 -2.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5163 -2.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5163 -3.2577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8019 -3.6702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0874 -3.2577 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 2 0 0 0 0 + 6 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 + 15 16 1 1 0 0 0 + 8 16 1 0 0 0 0 + 4 17 1 6 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 + 22 23 2 0 0 0 0 + 18 23 1 0 0 0 0 +M END +> <Name> +Mitiglinide + +> <MolecularFormula> +C19H25NO3 + +> <MolecularWeight> +315.41 + +> <ExactMass> +315.1834 + +> <HeavyAtoms> +23 + +> <Rings> +3 + +> <AromaticRings> +1 + +> <MolecularVolume> +313.45 + +> <RotatableBonds> +5 + +> <HydrogenBondDonors> +1 + +> <HydrogenBondAcceptors> +4 + +> <SLogP> +3.54 + +> <SMR> +88.90 + +> <TPSA> +57.61 + +> <Fsp3Carbons> +0.58 + +> <Sp3Carbons> +11 + +> <MolecularComplexity> +50 + +$$$$ +Flurandrenolide + NPC 12051113412D + + 36 40 0 0 0 0 999 V2000 + 1.3794 0.6951 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.4645 0.3422 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.7323 -0.1512 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.1104 1.0480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2803 1.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4501 -0.3565 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.2124 0.8139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3493 1.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1381 -0.7923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5390 0.0289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9532 0.7239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0402 2.4616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3115 2.2672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2268 -0.7779 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.9435 0.4213 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.5186 0.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2593 1.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8469 2.1376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9435 -0.3998 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.2124 -1.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5989 1.1273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6494 -0.8175 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.9076 -2.0276 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.6494 -1.6422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3698 -0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6982 0.1063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3757 -2.8271 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3338 -2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0721 -0.8571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0721 -1.6891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7706 -2.1248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2112 -0.9760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6555 -1.1921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2954 0.2665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9832 -1.3398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1873 -2.6975 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 6 0 0 0 + 1 5 1 1 0 0 0 + 2 6 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 8 1 1 0 0 0 + 3 9 1 0 0 0 0 + 3 10 1 6 0 0 0 + 4 11 1 0 0 0 0 + 5 12 1 0 0 0 0 + 5 13 2 0 0 0 0 + 6 14 1 0 0 0 0 + 7 15 1 0 0 0 0 + 11 16 1 0 0 0 0 + 11 17 1 0 0 0 0 + 12 18 1 0 0 0 0 + 14 19 1 0 0 0 0 + 14 20 1 0 0 0 0 + 15 21 1 1 0 0 0 + 19 22 1 0 0 0 0 + 20 23 1 0 0 0 0 + 22 24 1 0 0 0 0 + 22 25 1 0 0 0 0 + 22 26 1 1 0 0 0 + 23 27 1 6 0 0 0 + 24 28 2 0 0 0 0 + 25 29 1 0 0 0 0 + 28 30 1 0 0 0 0 + 30 31 2 0 0 0 0 + 6 9 1 0 0 0 0 + 10 11 1 0 0 0 0 + 15 19 1 0 0 0 0 + 23 24 1 0 0 0 0 + 29 30 1 0 0 0 0 + 3 32 1 1 0 0 0 + 6 33 1 6 0 0 0 + 14 34 1 1 0 0 0 + 19 35 1 6 0 0 0 + 23 36 1 1 0 0 0 +M END +> <Name> +Flurandrenolide + +> <MolecularFormula> +C24H33FO6 + +> <MolecularWeight> +436.51 + +> <ExactMass> +436.2261 + +> <HeavyAtoms> +31 + +> <Rings> +5 + +> <AromaticRings> +0 + +> <MolecularVolume> +412.85 + +> <RotatableBonds> +2 + +> <HydrogenBondDonors> +2 + +> <HydrogenBondAcceptors> +6 + +> <SLogP> +4.22 + +> <SMR> +111.67 + +> <TPSA> +97.20 + +> <Fsp3Carbons> +0.83 + +> <Sp3Carbons> +20 + +> <MolecularComplexity> +56 + +$$$$ +Tipifarnib + NPC 12051113412D + + 34 38 0 0 0 0 999 V2000 + 5.4994 -1.0507 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9119 -1.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4994 -2.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6744 -2.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2619 -1.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4369 -1.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0244 -1.0507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4369 -0.3363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2619 -0.3363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6744 -1.0507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7369 -1.7652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9119 -0.3363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2619 -3.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6744 -3.9086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2619 -4.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4369 -4.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0244 -3.9086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4369 -3.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6744 -5.3376 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1995 -1.0507 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.7870 -3.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6119 -3.1452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8668 -2.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1995 -1.8757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5320 -2.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7474 -2.1057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1995 -0.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9139 0.1868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9139 1.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1995 1.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4849 1.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4849 0.1868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1995 2.2493 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3744 -1.0507 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 2 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 2 0 0 0 0 + 9 10 1 0 0 0 0 + 1 10 1 0 0 0 0 + 5 10 2 0 0 0 0 + 2 11 2 0 0 0 0 + 1 12 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 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 13 18 2 0 0 0 0 + 15 19 1 0 0 0 0 + 4 13 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 + 21 25 1 0 0 0 0 + 25 26 1 0 0 0 0 + 20 24 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 2 0 0 0 0 + 31 32 1 0 0 0 0 + 27 32 2 0 0 0 0 + 30 33 1 0 0 0 0 + 20 27 1 0 0 0 0 + 20 34 1 6 0 0 0 + 7 20 1 0 0 0 0 +M END +> <Name> +Tipifarnib + +> <MolecularFormula> +C27H22Cl2N4O + +> <MolecularWeight> +489.40 + +> <ExactMass> +488.1171 + +> <HeavyAtoms> +34 + +> <Rings> +5 + +> <AromaticRings> +5 + +> <MolecularVolume> +408.25 + +> <RotatableBonds> +4 + +> <HydrogenBondDonors> +1 + +> <HydrogenBondAcceptors> +5 + +> <SLogP> +6.40 + +> <SMR> +138.47 + +> <TPSA> +65.84 + +> <Fsp3Carbons> +0.11 + +> <Sp3Carbons> +3 + +> <MolecularComplexity> +64 + +$$$$ +Roxifiban + NPC 12051113412D + + 34 35 0 0 0 0 999 V2000 + 4.6972 1.5206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5371 0.3646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7835 0.7002 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.1160 0.2152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3647 2.0055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9436 1.8562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2046 0.8496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9582 0.5139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1183 1.6700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7858 2.1549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5394 1.8194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2069 2.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9606 1.9687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3624 0.5508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6949 0.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7811 -0.7546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9413 0.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2738 -0.9085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4892 -1.1634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0042 -0.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4892 0.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2738 -0.0835 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.8208 -0.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2333 -1.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0583 -1.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4708 -0.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0583 0.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2333 0.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2958 -0.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7083 -1.2104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7083 0.2185 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2761 1.3713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2738 0.7415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7835 -0.1248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3 2 1 1 0 0 0 + 1 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 1 5 2 0 0 0 0 + 1 6 1 0 0 0 0 + 7 8 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 + 9 10 1 0 0 0 0 + 7 9 1 0 0 0 0 + 2 7 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 17 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 1 0 0 0 0 + 18 22 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 + 29 30 2 0 0 0 0 + 29 31 1 0 0 0 0 + 26 29 1 0 0 0 0 + 20 23 1 0 0 0 0 + 22 17 1 6 0 0 0 + 14 15 1 0 0 0 0 + 4 14 1 0 0 0 0 + 6 32 1 0 0 0 0 + 22 33 1 1 0 0 0 + 3 34 1 6 0 0 0 +M END +> <Name> +Roxifiban + +> <MolecularFormula> +C21H29N5O6 + +> <MolecularWeight> +447.48 + +> <ExactMass> +447.2118 + +> <HeavyAtoms> +32 + +> <Rings> +2 + +> <AromaticRings> +1 + +> <MolecularVolume> +422.86 + +> <RotatableBonds> +14 + +> <HydrogenBondDonors> +4 + +> <HydrogenBondAcceptors> +11 + +> <SLogP> +2.18 + +> <SMR> +118.31 + +> <TPSA> +167.26 + +> <Fsp3Carbons> +0.48 + +> <Sp3Carbons> +10 + +> <MolecularComplexity> +78 + +$$$$ +Salazosulfadimidine + NPC 12051113412D + + 30 32 0 0 0 0 999 V2000 + 0.9050 -5.3075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9050 -4.4825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6195 -4.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6195 -3.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3339 -2.8325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9050 -2.8325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1905 -3.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5239 -2.8325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5239 -2.0075 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3489 -2.0075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3011 -2.0075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5239 -1.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1905 -0.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1905 0.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5239 0.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2384 0.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2384 -0.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5239 1.2925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1905 1.7050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1905 2.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9050 2.9425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9050 3.7675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1905 4.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1905 5.0050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5239 3.7675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5239 2.9425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2384 4.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9529 3.7675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2384 5.0050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1905 -4.0700 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 2 0 0 0 0 + 4 5 1 0 0 0 0 + 4 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 + 9 10 2 0 0 0 0 + 9 11 2 0 0 0 0 + 9 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 + 18 15 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 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 25 2 0 0 0 0 + 25 26 1 0 0 0 0 + 20 26 2 0 0 0 0 + 25 27 1 0 0 0 0 + 27 28 1 0 0 0 0 + 27 29 2 0 0 0 0 + 7 30 1 0 0 0 0 + 2 30 2 0 0 0 0 +M END +> <Name> +Salazosulfadimidine + +> <MolecularFormula> +C19H17N5O5S + +> <MolecularWeight> +427.43 + +> <ExactMass> +427.0950 + +> <HeavyAtoms> +30 + +> <Rings> +3 + +> <AromaticRings> +3 + +> <MolecularVolume> +355.90 + +> <RotatableBonds> +5 + +> <HydrogenBondDonors> +3 + +> <HydrogenBondAcceptors> +10 + +> <SLogP> +4.79 + +> <SMR> +108.04 + +> <TPSA> +154.20 + +> <Fsp3Carbons> +0.11 + +> <Sp3Carbons> +2 + +> <MolecularComplexity> +76 + +$$$$ +Triamcinolone benetonide + NPC 12051113412D + + 47 52 0 0 0 0 999 V2000 + 7.6155 -4.1818 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 6.8309 -4.4368 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 8.1004 -4.8493 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 8.2906 -3.4688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6085 -3.2572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8309 -5.2564 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 6.1129 -4.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8309 -3.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8324 -4.6357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1195 -3.5738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8450 -2.7878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2985 -2.6967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1129 -5.6942 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.3563 -4.4368 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 9.7300 -3.5756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2743 -2.9679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8399 -2.0174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3563 -5.2564 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 6.1129 -6.5524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7189 -3.8764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5963 -5.6942 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 5.3528 -6.0375 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3563 -6.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5963 -6.5524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8398 -5.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5963 -5.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8398 -6.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1042 -5.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1042 -6.5524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5298 -6.8990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8239 -6.0935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1094 -4.8536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8327 -1.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5015 -0.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1701 -1.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8388 -0.8539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5075 -1.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1762 -0.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1630 -0.8559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5015 -0.0821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5075 -2.0107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8436 -1.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5119 -0.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5131 -0.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8405 0.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1751 -0.0865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6155 -5.5167 0.0000 C 0 0 0 0 0 0 0 0 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 + 34 35 1 0 0 0 0 + 1 4 1 6 0 0 0 + 35 36 1 0 0 0 0 + 1 5 1 1 0 0 0 + 36 37 1 0 0 0 0 + 37 38 1 0 0 0 0 + 2 7 1 0 0 0 0 + 33 39 2 0 0 0 0 + 2 8 1 1 0 0 0 + 34 40 1 0 0 0 0 + 37 41 2 0 0 0 0 + 3 9 1 6 0 0 0 + 38 42 1 0 0 0 0 + 4 10 1 0 0 0 0 + 42 43 2 0 0 0 0 + 5 11 1 0 0 0 0 + 43 44 1 0 0 0 0 + 5 12 2 0 0 0 0 + 44 45 2 0 0 0 0 + 6 13 1 0 0 0 0 + 45 46 1 0 0 0 0 + 46 38 2 0 0 0 0 + 1 2 1 0 0 0 0 + 2 6 1 0 0 0 0 + 6 47 1 0 0 0 0 + 47 3 1 0 0 0 0 + 1 3 1 0 0 0 0 +M END +> <Name> +Triamcinolone benetonide + +> <MolecularFormula> +C35H42FNO8 + +> <MolecularWeight> +623.71 + +> <ExactMass> +623.2894 + +> <HeavyAtoms> +45 + +> <Rings> +6 + +> <AromaticRings> +1 + +> <MolecularVolume> +592.63 + +> <RotatableBonds> +8 + +> <HydrogenBondDonors> +2 + +> <HydrogenBondAcceptors> +9 + +> <SLogP> +6.04 + +> <SMR> +163.95 + +> <TPSA> +132.37 + +> <Fsp3Carbons> +0.60 + +> <Sp3Carbons> +21 + +> <MolecularComplexity> +70 + +$$$$ +Cinoctramide + NPC 12051113412D + + 24 25 0 0 0 0 999 V2000 + 4.9630 -0.1375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8553 0.6805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3575 1.3350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1755 1.4426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8300 0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9377 0.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4355 -0.5320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6175 -0.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2485 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5340 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8196 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1050 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3906 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6761 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6761 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3906 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1050 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2485 -1.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3906 1.9250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1050 2.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0384 1.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7529 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0384 -0.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0384 -1.3750 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 + 7 8 1 0 0 0 0 + 1 8 1 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 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 + 9 18 2 0 0 0 0 + 19 20 1 0 0 0 0 + 16 19 1 0 0 0 0 + 21 22 1 0 0 0 0 + 15 21 1 0 0 0 0 + 23 24 1 0 0 0 0 + 14 23 1 0 0 0 0 + 1 9 1 0 0 0 0 +M END +> <Name> +Cinoctramide + +> <MolecularFormula> +C19H27NO4 + +> <MolecularWeight> +333.42 + +> <ExactMass> +333.1940 + +> <HeavyAtoms> +24 + +> <Rings> +2 + +> <AromaticRings> +1 + +> <MolecularVolume> +334.60 + +> <RotatableBonds> +5 + +> <HydrogenBondDonors> +0 + +> <HydrogenBondAcceptors> +5 + +> <SLogP> +4.09 + +> <SMR> +95.78 + +> <TPSA> +48.00 + +> <Fsp3Carbons> +0.53 + +> <Sp3Carbons> +10 + +> <MolecularComplexity> +52 + +$$$$ +Granisetron + NPC 12051113412D + + 23 26 0 0 1 0 999 V2000 + -2.4204 -4.4528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1318 -3.6799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3369 -3.4591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3013 -2.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6135 -2.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6643 -1.3558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1249 -2.5470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8127 -2.0914 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.6290 -1.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5820 -0.9250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.6220 -0.9357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1175 -1.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2444 -0.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1634 -0.5574 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.2248 -1.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7132 -0.1214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1310 0.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0742 -2.3463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5875 -2.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4035 -2.8706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7062 -2.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1929 -1.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3769 -1.5788 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 + 5 7 1 0 0 0 0 + 8 7 1 1 0 0 0 + 8 9 1 0 0 0 0 + 10 9 1 6 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 + 8 15 1 0 0 0 0 + 14 16 1 0 0 0 0 + 10 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 4 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 2 19 1 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> +Granisetron + +> <MolecularFormula> +C18H24N4O + +> <MolecularWeight> +312.41 + +> <ExactMass> +312.1950 + +> <HeavyAtoms> +23 + +> <Rings> +4 + +> <AromaticRings> +2 + +> <MolecularVolume> +288.31 + +> <RotatableBonds> +2 + +> <HydrogenBondDonors> +1 + +> <HydrogenBondAcceptors> +5 + +> <SLogP> +3.18 + +> <SMR> +91.93 + +> <TPSA> +50.16 + +> <Fsp3Carbons> +0.56 + +> <Sp3Carbons> +10 + +> <MolecularComplexity> +67 + +$$$$ +Pirazmonam + NPC 12051113412D + + 46 49 0 0 0 0 999 V2000 + 13.7378 -14.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3294 -15.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0462 -15.5947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5616 -14.4626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3294 -13.7458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9141 -15.8962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6126 -14.7710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8958 -15.1863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1861 -14.7710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4693 -15.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4693 -16.0101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7525 -14.7710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0399 -15.7646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2487 -14.9636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0428 -15.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8339 -15.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8332 -14.2468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3161 -16.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3161 -17.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6062 -15.7646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8965 -16.1801 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3050 -16.8969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4812 -15.4633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4259 -16.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8786 -16.8695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2870 -17.5863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0927 -17.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1797 -16.5883 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2544 -15.4516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0523 -16.7896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5712 -17.4493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8634 -18.2242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7592 -17.3231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4600 -16.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6545 -16.4217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1320 -17.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4241 -17.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2398 -17.9648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3552 -15.6468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6835 -16.9382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7777 -12.6682 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6014 -12.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8529 -13.4519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1861 -13.9401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5193 -13.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0827 -12.0014 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 + 1 4 2 0 0 0 0 + 1 5 1 0 0 0 0 + 2 6 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 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 + 13 16 1 0 0 0 0 + 14 17 2 0 0 0 0 + 18 19 2 0 0 0 0 + 21 22 2 0 0 0 0 + 21 23 2 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 + 24 28 1 0 0 0 0 + 24 29 2 0 0 0 0 + 31 32 2 0 0 0 0 + 33 34 2 0 0 0 0 + 34 35 1 0 0 0 0 + 35 36 1 0 0 0 0 + 36 37 2 0 0 0 0 + 37 38 1 0 0 0 0 + 33 38 1 0 0 0 0 + 35 39 2 0 0 0 0 + 36 40 1 0 0 0 0 + 31 33 1 0 0 0 0 + 30 31 1 0 0 0 0 + 25 30 1 0 0 0 0 + 21 28 1 0 0 0 0 + 20 21 1 0 0 0 0 + 18 20 1 0 0 0 0 + 13 18 1 0 0 0 0 + 12 15 1 0 0 0 0 + 10 12 1 0 0 0 0 + 41 42 1 0 0 0 0 + 42 43 2 0 0 0 0 + 43 44 1 0 0 0 0 + 44 45 2 0 0 0 0 + 41 45 1 0 0 0 0 + 42 46 1 0 0 0 0 + 9 44 1 0 0 0 0 + 8 9 2 0 0 0 0 + 7 8 1 0 0 0 0 + 2 7 1 0 0 0 0 +M END +> <Name> +Pirazmonam + +> <MolecularFormula> +C22H24N10O12S2 + +> <MolecularWeight> +684.62 + +> <ExactMass> +684.1017 + +> <HeavyAtoms> +46 + +> <Rings> +4 + +> <AromaticRings> +2 + +> <MolecularVolume> +538.74 + +> <RotatableBonds> +10 + +> <HydrogenBondDonors> +7 + +> <HydrogenBondAcceptors> +22 + +> <SLogP> +0.32 + +> <SMR> +154.54 + +> <TPSA> +316.19 + +> <Fsp3Carbons> +0.32 + +> <Sp3Carbons> +7 + +> <MolecularComplexity> +99 + +$$$$ +Prednimustine + NPC 12051113412D + + 44 48 0 0 1 0 999 V2000 + -2.4548 0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3960 -0.6187 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.1105 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8250 -0.6187 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -4.5394 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8250 -1.4437 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.1105 -1.8562 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.1105 -2.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8250 -3.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5394 -2.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2539 -3.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9684 -2.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6829 -3.0937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9684 -1.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2539 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5394 -1.8562 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -4.5394 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3960 -1.4437 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.6114 -1.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1265 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6114 -0.3637 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.5997 0.4612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1360 0.3105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4822 1.0594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3144 0.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1611 0.9101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9827 0.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3289 0.0867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4581 1.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2797 1.4351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7551 2.1094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5768 2.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9230 1.2859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7446 1.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2200 1.8856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8738 2.6344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0522 2.7090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0416 1.8109 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5170 2.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3387 2.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8141 3.0848 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3878 1.0621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2094 0.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5556 0.2386 0.0000 Cl 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 + 4 3 1 0 0 0 0 + 4 5 1 1 0 0 0 + 6 4 1 1 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 6 0 0 0 + 8 9 1 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 13 2 0 0 0 0 + 12 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 16 15 1 0 0 0 0 + 6 16 1 0 0 0 0 + 16 10 1 0 0 0 0 + 16 17 1 1 0 0 0 + 7 18 1 0 0 0 0 + 18 2 1 0 0 0 0 + 18 19 1 1 0 0 0 + 19 20 1 0 0 0 0 + 21 20 1 0 0 0 0 + 2 21 1 0 0 0 0 + 21 22 1 6 0 0 0 + 21 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 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 1 0 0 0 0 + 31 32 1 0 0 0 0 + 32 33 1 0 0 0 0 + 33 34 2 0 0 0 0 + 34 35 1 0 0 0 0 + 35 36 2 0 0 0 0 + 36 37 1 0 0 0 0 + 32 37 2 0 0 0 0 + 35 38 1 0 0 0 0 + 38 39 1 0 0 0 0 + 39 40 1 0 0 0 0 + 40 41 1 0 0 0 0 + 38 42 1 0 0 0 0 + 42 43 1 0 0 0 0 + 43 44 1 0 0 0 0 +M END +> <Name> +Prednimustine + +> <MolecularFormula> +C35H45Cl2NO6 + +> <MolecularWeight> +646.64 + +> <ExactMass> +645.2624 + +> <HeavyAtoms> +44 + +> <Rings> +5 + +> <AromaticRings> +1 + +> <MolecularVolume> +614.40 + +> <RotatableBonds> +13 + +> <HydrogenBondDonors> +2 + +> <HydrogenBondAcceptors> +7 + +> <SLogP> +7.41 + +> <SMR> +175.43 + +> <TPSA> +104.14 + +> <Fsp3Carbons> +0.63 + +> <Sp3Carbons> +22 + +> <MolecularComplexity> +63 + +$$$$ +Tecadenoson + NPC 12051113412D + + 24 27 0 0 0 0 999 V2000 + 2.0477 -4.2587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1777 -4.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6301 -4.6270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.8858 -5.4106 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.3999 -6.0781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7136 -5.4098 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.1956 -6.0770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9647 -4.6249 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.2973 -4.1419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4866 -3.6898 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0 + 6.1821 -3.2459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9762 -2.4469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1521 -2.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6330 -1.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9367 -0.9847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8160 -1.8770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5174 -2.6448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0337 -3.2905 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8484 -3.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1829 1.0521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3609 1.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0947 0.2801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7549 -0.2136 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 5.4317 0.2635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 8 1 0 0 0 0 + 3 9 1 0 0 0 0 + 8 10 1 1 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 + 14 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 13 19 1 0 0 0 0 + 10 19 1 0 0 0 0 + 9 8 1 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 1 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 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 + 20 24 1 0 0 0 0 + 23 15 1 6 0 0 0 +M END +> <Name> +Tecadenoson + +> <MolecularFormula> +C14H19N5O5 + +> <MolecularWeight> +337.33 + +> <ExactMass> +337.1386 + +> <HeavyAtoms> +24 + +> <Rings> +4 + +> <AromaticRings> +2 + +> <MolecularVolume> +267.91 + +> <RotatableBonds> +4 + +> <HydrogenBondDonors> +4 + +> <HydrogenBondAcceptors> +10 + +> <SLogP> +0.64 + +> <SMR> +84.70 + +> <TPSA> +138.92 + +> <Fsp3Carbons> +0.64 + +> <Sp3Carbons> +9 + +> <MolecularComplexity> +72 + +$$$$ +Prednisolone acetate + NPC 12051113412D + + 32 35 0 0 0 0 999 V2000 + 0.5771 0.1426 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.5771 -0.6859 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.3648 0.4107 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.1289 0.5636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5704 0.8894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1289 -1.0966 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.3648 -0.9438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8503 -0.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3648 1.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0846 0.8080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8217 0.1426 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.8217 -0.6859 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.1289 -1.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9692 1.6365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7605 1.6365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5414 0.5636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5414 -1.0966 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.8217 -2.3426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9555 2.4819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5414 -1.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2509 -0.6859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5414 -0.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6617 2.8790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2509 -2.3426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9673 -1.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3645 2.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6923 3.7142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9673 -1.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6973 -2.3426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5704 -1.4972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1358 -0.2818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8284 -1.4972 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 0 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 2 0 0 0 0 + 23 26 1 0 0 0 0 + 23 27 2 0 0 0 0 + 24 28 1 0 0 0 0 + 28 29 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 28 1 0 0 0 0 + 2 30 1 6 0 0 0 + 6 31 1 1 0 0 0 + 12 32 1 6 0 0 0 +M END +> <Name> +Prednisolone acetate + +> <MolecularFormula> +C23H30O6 + +> <MolecularWeight> +402.48 + +> <ExactMass> +402.2042 + +> <HeavyAtoms> +29 + +> <Rings> +4 + +> <AromaticRings> +0 + +> <MolecularVolume> +396.56 + +> <RotatableBonds> +4 + +> <HydrogenBondDonors> +2 + +> <HydrogenBondAcceptors> +6 + +> <SLogP> +2.99 + +> <SMR> +106.11 + +> <TPSA> +100.90 + +> <Fsp3Carbons> +0.70 + +> <Sp3Carbons> +16 + +> <MolecularComplexity> +47 + +$$$$ +Fosfestrol + NPC 12051113412D + + 28 29 0 0 0 0 999 V2000 + -0.2055 -0.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2070 0.1026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0305 -0.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2070 -1.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0320 0.1026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2055 0.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4430 -1.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4430 0.1026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2055 -2.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4445 0.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4445 -0.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2070 1.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2680 -1.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2680 0.1026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2695 0.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2695 -0.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6805 -0.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6820 0.1026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5055 -0.6118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5070 0.1026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9180 0.1026 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9195 0.8171 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3305 0.8171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6325 -0.3099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2036 0.5151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3320 1.5316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6339 0.4046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2050 1.2296 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 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 + 10 15 2 0 0 0 0 + 11 16 1 0 0 0 0 + 13 17 2 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 1 0 0 0 0 + 20 22 1 0 0 0 0 + 21 23 1 0 0 0 0 + 21 24 1 0 0 0 0 + 21 25 2 0 0 0 0 + 22 26 1 0 0 0 0 + 22 27 1 0 0 0 0 + 22 28 2 0 0 0 0 + 14 17 1 0 0 0 0 + 16 18 2 0 0 0 0 +M END +> <Name> +Fosfestrol + +> <MolecularFormula> +C18H22O8P2 + +> <MolecularWeight> +428.31 + +> <ExactMass> +428.0790 + +> <HeavyAtoms> +28 + +> <Rings> +2 + +> <AromaticRings> +2 + +> <MolecularVolume> +364.94 + +> <RotatableBonds> +8 + +> <HydrogenBondDonors> +4 + +> <HydrogenBondAcceptors> +8 + +> <SLogP> +5.04 + +> <SMR> +105.07 + +> <TPSA> +133.52 + +> <Fsp3Carbons> +0.22 + +> <Sp3Carbons> +4 + +> <MolecularComplexity> +43 + +$$$$ +Tirilazad + NPC 12051113412D + + 48 55 0 0 0 0 999 V2000 + -0.1775 -7.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1775 -6.6947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5370 -6.2822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5370 -7.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2514 -7.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9660 -7.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6804 -7.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6804 -6.6947 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.3949 -6.2822 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.1796 -6.5371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6645 -5.8697 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.1795 -5.2022 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.4344 -4.4176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8511 -3.8342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3949 -5.4572 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.3949 -4.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6804 -5.0447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9660 -5.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9660 -6.2822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2514 -6.6947 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.2514 -5.8697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8920 -7.9322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2414 -4.2461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4895 -5.8697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0646 -3.0373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4813 -2.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6948 -1.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4917 -1.4436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0750 -2.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8615 -2.8238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7156 0.3638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5021 -0.4331 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7052 -0.6466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1218 -0.0633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3354 0.7336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1323 0.9472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7520 1.3170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9372 1.1879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5626 1.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1460 2.5064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8810 2.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5125 0.5773 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8082 1.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6320 1.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8456 0.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1537 0.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6804 -5.8697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3949 -7.1072 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 + 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 1 0 0 0 + 13 14 1 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 2 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 + 1 22 2 0 0 0 0 + 13 23 2 0 0 0 0 + 11 24 1 6 0 0 0 + 25 26 1 0 0 0 0 + 26 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 + 25 30 1 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 + 34 35 2 0 0 0 0 + 35 36 1 0 0 0 0 + 31 36 2 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 + 40 41 1 0 0 0 0 + 37 41 1 0 0 0 0 + 35 37 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 + 45 46 1 0 0 0 0 + 42 46 1 0 0 0 0 + 31 42 1 0 0 0 0 + 28 33 1 0 0 0 0 + 14 25 1 0 0 0 0 + 8 47 1 1 0 0 0 + 9 48 1 6 0 0 0 +M END +> <Name> +Tirilazad + +> <MolecularFormula> +C38H52N6O2 + +> <MolecularWeight> +624.86 + +> <ExactMass> +624.4152 + +> <HeavyAtoms> +46 + +> <Rings> +8 + +> <AromaticRings> +1 + +> <MolecularVolume> +618.64 + +> <RotatableBonds> +6 + +> <HydrogenBondDonors> +0 + +> <HydrogenBondAcceptors> +8 + +> <SLogP> +8.02 + +> <SMR> +187.62 + +> <TPSA> +72.88 + +> <Fsp3Carbons> +0.68 + +> <Sp3Carbons> +26 + +> <MolecularComplexity> +68 + +$$$$ +Hydrocortisone succinate + NPC 12051113412D + + 36 39 0 0 0 0 999 V2000 + 2.9574 -1.3327 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.9574 -2.1557 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.7639 -1.0694 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.2444 -0.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9442 -0.5196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2444 -2.5789 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.7639 -2.4224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2471 -1.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7639 -0.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4771 -0.6461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5412 -1.3327 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.5412 -2.1557 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.2444 -3.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3304 0.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1375 0.2736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8147 -0.9195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8147 -2.5789 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.5412 -3.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3304 1.1300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8147 -3.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0950 -2.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8147 -1.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0703 1.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0950 -3.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6315 -2.5789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8100 1.2166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0703 2.2230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6315 -3.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4665 1.5948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3412 -3.8220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1263 1.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8149 1.5962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1263 0.4068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5341 -2.9516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2388 -1.7798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9516 -2.9516 0.0000 H 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 + 2 7 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 9 1 0 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 1 0 0 0 0 + 23 27 2 0 0 0 0 + 24 28 1 0 0 0 0 + 26 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 + 31 33 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 28 1 0 0 0 0 + 12 34 1 6 0 0 0 + 1 2 1 0 0 0 0 + 6 35 1 1 0 0 0 + 1 3 1 0 0 0 0 + 2 36 1 6 0 0 0 +M END +> <Name> +Hydrocortisone succinate + +> <MolecularFormula> +C25H34O8 + +> <MolecularWeight> +462.53 + +> <ExactMass> +462.2254 + +> <HeavyAtoms> +33 + +> <Rings> +4 + +> <AromaticRings> +0 + +> <MolecularVolume> +448.74 + +> <RotatableBonds> +7 + +> <HydrogenBondDonors> +3 + +> <HydrogenBondAcceptors> +8 + +> <SLogP> +3.05 + +> <SMR> +117.40 + +> <TPSA> +138.20 + +> <Fsp3Carbons> +0.76 + +> <Sp3Carbons> +19 + +> <MolecularComplexity> +47 + +$$$$ +Sizofiran + NPC 12051113412D + + 45 48 0 0 1 0 999 V2000 + -2.6832 -2.9608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3977 -2.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3977 -1.7233 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.6832 -1.3108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6832 -0.4858 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.9688 -0.0733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2543 -0.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5398 -0.0733 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.1746 -0.4858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8891 -0.0733 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.6036 -0.4858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6036 -1.3108 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.8891 -1.7233 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.1746 -1.3108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8891 -2.5483 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.1746 -2.9608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6036 -2.9608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3181 -2.5483 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.0325 -2.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0325 -3.7858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3181 -1.7233 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.0325 -1.3108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8891 0.7517 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.6036 1.1642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1746 1.1642 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.1746 1.9892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8891 2.4017 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.6036 1.9892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3181 2.4017 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.0325 1.9892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0325 1.1642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3181 3.2267 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.0325 3.6392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6036 3.6392 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.6036 4.4642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8891 3.2267 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.1746 3.6392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5398 0.7517 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.2543 1.1642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3977 -0.0733 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.3977 0.7517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1122 -0.4858 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.8266 -0.0733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1122 -1.3108 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -4.8266 -1.7233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 6 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 6 0 0 0 + 6 7 1 0 0 0 0 + 8 7 1 6 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 6 0 0 0 + 12 11 1 1 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 6 0 0 0 + 13 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 1 0 0 0 + 19 20 1 0 0 0 0 + 18 21 1 0 0 0 0 + 12 21 1 0 0 0 0 + 21 22 1 6 0 0 0 + 10 23 1 0 0 0 0 + 23 24 1 1 0 0 0 + 23 25 1 0 0 0 0 + 25 26 1 6 0 0 0 + 27 26 1 1 0 0 0 + 27 28 1 0 0 0 0 + 28 29 1 0 0 0 0 + 29 30 1 1 0 0 0 + 30 31 1 0 0 0 0 + 29 32 1 0 0 0 0 + 32 33 1 6 0 0 0 + 32 34 1 0 0 0 0 + 34 35 1 1 0 0 0 + 34 36 1 0 0 0 0 + 27 36 1 0 0 0 0 + 36 37 1 6 0 0 0 + 25 38 1 0 0 0 0 + 8 38 1 0 0 0 0 + 38 39 1 1 0 0 0 + 5 40 1 0 0 0 0 + 40 41 1 1 0 0 0 + 40 42 1 0 0 0 0 + 42 43 1 6 0 0 0 + 42 44 1 0 0 0 0 + 3 44 1 0 0 0 0 + 44 45 1 1 0 0 0 +M END +> <Name> +Sizofiran + +> <MolecularFormula> +C24H42O21 + +> <MolecularWeight> +666.58 + +> <ExactMass> +666.2219 + +> <HeavyAtoms> +45 + +> <Rings> +4 + +> <AromaticRings> +0 + +> <MolecularVolume> +558.91 + +> <RotatableBonds> +10 + +> <HydrogenBondDonors> +14 + +> <HydrogenBondAcceptors> +21 + +> <SLogP> +-2.88 + +> <SMR> +146.09 + +> <TPSA> +356.11 + +> <Fsp3Carbons> +1.00 + +> <Sp3Carbons> +24 + +> <MolecularComplexity> +34 + +$$$$ +Gadobenic + NPC 12051113412D + + 36 36 0 0 0 0 999 V2000 + 2.2259 -1.8448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2259 -1.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9403 -0.6073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5114 -0.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7969 -1.0198 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7969 -1.8448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5114 -2.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5114 -3.0823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7969 -3.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7969 -4.3198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5114 -4.7323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0825 -4.7323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2259 -3.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2259 -4.3198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4009 -4.3198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9403 -4.7323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0825 -0.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0825 0.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6320 0.6302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3465 0.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0610 0.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0610 1.4552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7754 0.2177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6320 1.4552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3465 1.8677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3465 2.6927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0610 3.1052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0610 3.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3465 4.3427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3465 5.1677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0610 5.5802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7754 5.1677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7754 4.3427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0825 1.8677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7969 1.4552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0825 2.6927 0.0000 O 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 + 14 16 2 0 0 0 0 + 5 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 + 21 23 2 0 0 0 0 + 19 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 + 28 29 1 0 0 0 0 + 29 30 2 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 + 28 33 2 0 0 0 0 + 24 34 1 0 0 0 0 + 34 35 1 0 0 0 0 + 34 36 2 0 0 0 0 +M END +> <Name> +Gadobenic + +> <MolecularFormula> +C22H31N3O11 + +> <MolecularWeight> +513.50 + +> <ExactMass> +513.1959 + +> <HeavyAtoms> +36 + +> <Rings> +1 + +> <AromaticRings> +1 + +> <MolecularVolume> +474.47 + +> <RotatableBonds> +20 + +> <HydrogenBondDonors> +5 + +> <HydrogenBondAcceptors> +14 + +> <SLogP> +1.75 + +> <SMR> +127.44 + +> <TPSA> +205.45 + +> <Fsp3Carbons> +0.50 + +> <Sp3Carbons> +11 + +> <MolecularComplexity> +45 + +$$$$ +Flunarizine + NPC 12051113412D + + 30 33 0 0 0 0 999 V2000 + 1.4068 -0.2586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6896 0.1517 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4068 -1.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1205 0.1517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0241 -0.2586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6896 0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6896 -1.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1205 -1.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8308 -0.2586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1170 0.9758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7344 0.1517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0276 1.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6896 -2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1239 -2.3136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5445 0.1517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8274 1.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7378 0.9792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4068 -2.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5445 0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4516 1.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4068 -3.5549 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2582 1.3930 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1653 0.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8826 1.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5928 0.9689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5928 0.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3099 1.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3065 -0.2759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0203 0.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0237 0.1379 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 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 + 4 10 1 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 + 8 14 2 0 0 0 0 + 9 15 1 0 0 0 0 + 10 16 2 0 0 0 0 + 11 17 1 0 0 0 0 + 13 18 2 0 0 0 0 + 15 19 2 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 1 0 0 0 0 + 23 24 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 27 2 0 0 0 0 + 26 28 2 0 0 0 0 + 27 29 1 0 0 0 0 + 28 30 1 0 0 0 0 + 12 17 1 0 0 0 0 + 14 18 1 0 0 0 0 + 16 19 1 0 0 0 0 + 29 30 2 0 0 0 0 +M END +> <Name> +Flunarizine + +> <MolecularFormula> +C26H26F2N2 + +> <MolecularWeight> +404.49 + +> <ExactMass> +404.2064 + +> <HeavyAtoms> +30 + +> <Rings> +4 + +> <AromaticRings> +3 + +> <MolecularVolume> +383.96 + +> <RotatableBonds> +6 + +> <HydrogenBondDonors> +0 + +> <HydrogenBondAcceptors> +2 + +> <SLogP> +6.81 + +> <SMR> +120.58 + +> <TPSA> +6.48 + +> <Fsp3Carbons> +0.23 + +> <Sp3Carbons> +6 + +> <MolecularComplexity> +38 + +$$$$ +Estramustine phosphate + NPC 12051113412D + + 33 36 0 0 1 0 999 V2000 + 2.4710 10.1819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8066 9.4283 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.9816 9.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5691 8.7138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9816 7.9993 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.8066 7.9993 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.2191 7.2849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8066 6.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9816 6.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5691 5.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7441 5.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3316 5.1414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4934 5.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9059 5.8559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9059 4.4270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7309 4.4270 0.0000 C 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 + -2.9684 3.7125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4934 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3316 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7441 2.9980 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3316 6.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7441 7.2849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5691 7.2849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2191 8.7138 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.0261 8.8853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1123 9.7058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3586 10.0414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.1871 10.8483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8002 11.4004 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4133 11.9524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3522 10.7873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2482 12.0135 0.0000 O 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 1 0 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 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 + 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 + 15 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 11 22 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 2 0 0 0 0 + 5 24 1 1 0 0 0 + 9 24 1 0 0 0 0 + 6 25 1 0 0 0 0 + 2 25 1 0 0 0 0 + 25 26 1 1 0 0 0 + 26 27 1 0 0 0 0 + 27 28 1 0 0 0 0 + 2 28 1 0 0 0 0 + 28 29 1 1 0 0 0 + 29 30 1 0 0 0 0 + 30 31 1 0 0 0 0 + 30 32 1 0 0 0 0 + 30 33 2 0 0 0 0 +M END +> <Name> +Estramustine phosphate + +> <MolecularFormula> +C23H32Cl2NO6P + +> <MolecularWeight> +520.38 + +> <ExactMass> +519.1344 + +> <HeavyAtoms> +33 + +> <Rings> +4 + +> <AromaticRings> +1 + +> <MolecularVolume> +449.55 + +> <RotatableBonds> +9 + +> <HydrogenBondDonors> +2 + +> <HydrogenBondAcceptors> +7 + +> <SLogP> +7.07 + +> <SMR> +129.21 + +> <TPSA> +96.30 + +> <Fsp3Carbons> +0.70 + +> <Sp3Carbons> +16 + +> <MolecularComplexity> +67 + +$$$$ +Saperconazole + NPC 12051113412D + + 50 56 0 0 1 0 999 V2000 + 2.0537 -9.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3086 -8.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7566 -7.6852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9496 -7.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0115 -6.9005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7961 -6.6456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7961 -5.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0115 -5.5657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7566 -4.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3086 -4.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0537 -3.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2467 -3.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6947 -3.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9496 -4.6095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9917 -2.4272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5438 -1.8141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2888 -1.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4819 -0.8579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0702 -1.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1848 -2.2557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2269 -0.0733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7790 0.5398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5240 1.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2829 1.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5379 2.2805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0141 2.8936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2408 3.6783 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.2441 4.3457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2408 5.0131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0254 4.7582 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.8501 4.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2826 4.0791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1052 4.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2996 3.2143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5970 2.7817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9686 3.3162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0254 3.9332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3025 5.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7680 6.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0451 6.9409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8566 7.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1336 7.8666 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3910 6.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1140 5.6839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6484 5.0554 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8350 0.8828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5800 0.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5266 -6.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7016 -6.2331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5842 3.6783 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 + 3 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 + 9 10 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 14 1 0 0 0 0 + 9 14 2 0 0 0 0 + 12 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 + 15 20 1 0 0 0 0 + 18 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 + 27 26 1 1 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 1 0 0 0 + 31 32 1 0 0 0 0 + 32 33 1 0 0 0 0 + 33 34 2 0 0 0 0 + 34 35 1 0 0 0 0 + 35 36 2 0 0 0 0 + 32 36 1 0 0 0 0 + 30 37 1 0 0 0 0 + 27 37 1 0 0 0 0 + 30 38 1 6 0 0 0 + 38 39 1 0 0 0 0 + 39 40 2 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 + 43 44 1 0 0 0 0 + 38 44 2 0 0 0 0 + 44 45 1 0 0 0 0 + 24 46 2 0 0 0 0 + 46 47 1 0 0 0 0 + 21 47 2 0 0 0 0 + 8 48 1 0 0 0 0 + 5 48 1 0 0 0 0 + 48 49 2 0 0 0 0 + 27 50 1 6 0 0 0 +M END +> <Name> +Saperconazole + +> <MolecularFormula> +C35H38F2N8O4 + +> <MolecularWeight> +672.72 + +> <ExactMass> +672.2984 + +> <HeavyAtoms> +49 + +> <Rings> +7 + +> <AromaticRings> +5 + +> <MolecularVolume> +574.02 + +> <RotatableBonds> +11 + +> <HydrogenBondDonors> +0 + +> <HydrogenBondAcceptors> +12 + +> <SLogP> +7.44 + +> <SMR> +181.63 + +> <TPSA> +108.84 + +> <Fsp3Carbons> +0.37 + +> <Sp3Carbons> +13 + +> <MolecularComplexity> +84 + +$$$$ +Methyltestosterone + NPC 12051113412D + + 25 28 0 0 0 0 999 V2000 + 0.3996 -0.3536 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.3182 0.0176 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.1175 0.0176 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.3996 -1.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0714 -0.3926 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.3182 0.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1175 0.8309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.0792 -0.2263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3182 -1.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0431 -1.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7609 0.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1739 0.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3996 1.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9518 1.0856 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.0042 1.6124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5460 0.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7609 -1.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4788 -0.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9137 1.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0050 2.0050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4788 -1.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2107 -1.6301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3996 0.4597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3182 -0.7886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6478 -0.8132 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 6 0 0 0 + 14 20 1 1 0 0 0 + 17 21 1 0 0 0 0 + 21 22 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 21 1 0 0 0 0 + 1 23 1 1 0 0 0 + 2 24 1 6 0 0 0 + 3 25 1 6 0 0 0 +M END +> <Name> +Methyltestosterone + +> <MolecularFormula> +C20H30O2 + +> <MolecularWeight> +302.45 + +> <ExactMass> +302.2246 + +> <HeavyAtoms> +22 + +> <Rings> +4 + +> <AromaticRings> +0 + +> <MolecularVolume> +317.42 + +> <RotatableBonds> +0 + +> <HydrogenBondDonors> +1 + +> <HydrogenBondAcceptors> +2 + +> <SLogP> +4.56 + +> <SMR> +87.85 + +> <TPSA> +37.30 + +> <Fsp3Carbons> +0.85 + +> <Sp3Carbons> +17 + +> <MolecularComplexity> +41 + +$$$$ +Epoprostenol + NPC 12051113412D + + 27 28 0 0 0 0 999 V2000 + 0.7417 -0.5771 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.7417 -1.4021 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.5263 -0.3221 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.0430 -0.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0430 -1.6570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5263 -1.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0112 -0.9896 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.7812 0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5279 -0.9896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8362 -0.9896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2292 1.0756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3529 -0.9896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4841 1.8602 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.7654 -1.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9321 2.4733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2911 2.0317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5904 -1.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1870 3.2579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0029 -2.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6350 3.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8279 -2.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8899 4.6557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2404 -1.7040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2404 -3.1330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3379 5.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7417 -2.2271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7417 0.2479 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 1 0 0 0 + 4 9 1 0 0 0 0 + 7 10 1 6 0 0 0 + 8 11 2 0 0 0 0 + 9 12 2 0 0 0 0 + 11 13 1 0 0 0 0 + 12 14 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 16 1 6 0 0 0 + 14 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 1 0 0 0 0 + 20 22 1 0 0 0 0 + 21 23 1 0 0 0 0 + 21 24 2 0 0 0 0 + 22 25 1 0 0 0 0 + 5 9 1 0 0 0 0 + 6 7 1 0 0 0 0 + 2 26 1 1 0 0 0 + 1 27 1 1 0 0 0 +M END +> <Name> +Epoprostenol + +> <MolecularFormula> +C20H32O5 + +> <MolecularWeight> +352.47 + +> <ExactMass> +352.2250 + +> <HeavyAtoms> +25 + +> <Rings> +2 + +> <AromaticRings> +0 + +> <MolecularVolume> +365.87 + +> <RotatableBonds> +10 + +> <HydrogenBondDonors> +3 + +> <HydrogenBondAcceptors> +5 + +> <SLogP> +4.27 + +> <SMR> +97.49 + +> <TPSA> +89.06 + +> <Fsp3Carbons> +0.75 + +> <Sp3Carbons> +15 + +> <MolecularComplexity> +44 + +$$$$ +Itasetron + NPC 12051113412D + + 22 25 0 0 0 0 999 V2000 + -1.1684 -1.1330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8864 -1.5407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8913 -2.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1789 -2.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4589 -1.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4598 -2.3702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3245 -2.6260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6049 -3.4009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4196 -3.5462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0717 -4.0338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6983 -4.3218 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.5112 -4.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9581 -5.1040 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.1171 -4.9128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6974 -5.8843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2182 -5.7320 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.9225 -6.1617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9472 -4.8613 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0 + 2.1780 -5.4382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3260 -1.2911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8102 -1.9591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6352 -1.9600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8 9 1 0 0 0 0 + 8 10 2 0 0 0 0 + 1 2 2 0 0 0 0 + 11 9 1 6 0 0 0 + 11 12 1 0 0 0 0 + 2 3 1 0 0 0 0 + 12 13 1 0 0 0 0 + 11 14 1 0 0 0 0 + 3 4 2 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 + 16 17 1 0 0 0 0 + 13 18 1 1 0 0 0 + 16 18 1 1 0 0 0 + 18 19 1 0 0 0 0 + 4 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 5 1 1 0 0 0 0 + 6 7 1 0 0 0 0 + 5 6 2 0 0 0 0 + 20 5 1 0 0 0 0 + 7 21 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 2 0 0 0 0 +M END +> <Name> +Itasetron + +> <MolecularFormula> +C16H20N4O2 + +> <MolecularWeight> +300.36 + +> <ExactMass> +300.1586 + +> <HeavyAtoms> +22 + +> <Rings> +4 + +> <AromaticRings> +2 + +> <MolecularVolume> +262.50 + +> <RotatableBonds> +3 + +> <HydrogenBondDonors> +2 + +> <HydrogenBondAcceptors> +6 + +> <SLogP> +3.11 + +> <SMR> +85.66 + +> <TPSA> +70.13 + +> <Fsp3Carbons> +0.50 + +> <Sp3Carbons> +8 + +> <MolecularComplexity> +65 + +$$$$ +Oxymesterone + NPC 12051113412D + + 26 29 0 0 0 0 999 V2000 + 3.6694 -4.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6694 -5.1163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3820 -5.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3820 -3.8737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0945 -4.2907 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.0910 -5.1163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8003 -5.5298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5176 -5.1223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8073 -3.8786 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 6.5172 -4.2993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 6.5342 -2.6519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8126 -3.0557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2441 -3.0725 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 7.2302 -3.8943 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.6491 -3.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6629 -3.0964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9582 -2.6689 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.3829 -6.3505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9550 -5.5301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0871 -3.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2387 -2.2434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7190 -2.2809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9351 -1.8096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8001 -4.7035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4388 -4.6868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5090 -3.4734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 13 14 1 0 0 0 0 + 1 2 1 0 0 0 0 + 1 4 1 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 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 13 1 0 0 0 0 + 14 15 1 0 0 0 0 + 7 8 1 0 0 0 0 + 3 18 1 0 0 0 0 + 8 10 1 0 0 0 0 + 2 19 2 0 0 0 0 + 9 10 1 0 0 0 0 + 5 20 1 1 0 0 0 + 3 6 2 0 0 0 0 + 13 21 1 1 0 0 0 + 5 4 1 0 0 0 0 + 17 22 1 1 0 0 0 + 5 6 1 0 0 0 0 + 17 23 1 6 0 0 0 + 9 24 1 6 0 0 0 + 9 12 1 0 0 0 0 + 14 25 1 6 0 0 0 + 10 14 1 0 0 0 0 + 10 26 1 1 0 0 0 +M END +> <Name> +Oxymesterone + +> <MolecularFormula> +C20H30O3 + +> <MolecularWeight> +318.45 + +> <ExactMass> +318.2195 + +> <HeavyAtoms> +23 + +> <Rings> +4 + +> <AromaticRings> +0 + +> <MolecularVolume> +326.21 + +> <RotatableBonds> +0 + +> <HydrogenBondDonors> +2 + +> <HydrogenBondAcceptors> +3 + +> <SLogP> +4.44 + +> <SMR> +89.42 + +> <TPSA> +57.53 + +> <Fsp3Carbons> +0.85 + +> <Sp3Carbons> +17 + +> <MolecularComplexity> +42 + +$$$$ +Aztreonam + NPC 12051113412D + + 28 29 0 0 0 0 999 V2000 + 0.2495 1.3691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.0745 1.3691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.2495 2.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3339 0.7857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0745 2.1941 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6578 0.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3339 2.7775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1204 -0.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6578 2.7775 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7038 -0.5945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6765 -0.2247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0745 3.3608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2412 2.1941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2412 3.3608 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 + -1.5006 -0.3810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4902 -1.3914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7963 0.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1418 -0.9002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3067 -1.6049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6202 0.3460 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8337 -0.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5202 -2.4018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6039 -0.7465 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 + 0.7337 -3.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3171 -2.1883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2767 -2.6153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5306 -3.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1504 -3.7821 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 6 0 0 0 + 2 5 1 0 0 0 0 + 2 6 1 1 0 0 0 + 3 7 2 0 0 0 0 + 4 8 1 0 0 0 0 + 5 9 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 11 2 0 0 0 0 + 9 12 2 0 0 0 0 + 9 13 2 0 0 0 0 + 9 14 1 0 0 0 0 + 10 15 1 0 0 0 0 + 10 16 2 0 0 0 0 + 15 17 2 0 0 0 0 + 15 18 1 0 0 0 0 + 16 19 1 0 0 0 0 + 17 20 1 0 0 0 0 + 18 21 2 0 0 0 0 + 19 22 1 0 0 0 0 + 21 23 1 0 0 0 0 + 22 24 1 0 0 0 0 + 22 25 1 0 0 0 0 + 22 26 1 0 0 0 0 + 24 27 1 0 0 0 0 + 24 28 2 0 0 0 0 + 3 5 1 0 0 0 0 + 20 21 1 0 0 0 0 +M CHG 2 14 -1 23 1 +M END +> <Name> +Aztreonam + +> <MolecularFormula> +C13H17N5O8S2 + +> <MolecularWeight> +435.43 + +> <ExactMass> +435.0519 + +> <HeavyAtoms> +28 + +> <Rings> +2 + +> <AromaticRings> +1 + +> <MolecularVolume> +344.34 + +> <RotatableBonds> +7 + +> <HydrogenBondDonors> +3 + +> <HydrogenBondAcceptors> +13 + +> <SLogP> +-0.28 + +> <SMR> +95.65 + +> <TPSA> +206.03 + +> <Fsp3Carbons> +0.46 + +> <Sp3Carbons> +6 + +> <MolecularComplexity> +86 + +$$$$ +Tesaglitazar + NPC 12051113412D + + 28 29 0 0 1 0 999 V2000 + 1.2503 -2.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5359 -3.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1786 -2.7549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8931 -3.1674 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.6076 -2.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6076 -1.9299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8931 -1.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8931 -0.6924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6076 -0.2799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6076 0.5451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8931 0.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8931 1.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1786 2.1951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5359 1.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2503 2.1951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2503 3.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9648 3.4326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6793 3.0201 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0918 3.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2668 2.3056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3937 2.6076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5359 3.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1786 3.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3220 -0.6924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3220 -1.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8931 -3.9924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6076 -4.4049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1786 -4.4049 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 3 1 6 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 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 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 + 18 20 2 0 0 0 0 + 18 21 2 0 0 0 0 + 16 22 2 0 0 0 0 + 22 23 1 0 0 0 0 + 13 23 2 0 0 0 0 + 9 24 2 0 0 0 0 + 24 25 1 0 0 0 0 + 6 25 2 0 0 0 0 + 4 26 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 28 2 0 0 0 0 +M END +> <Name> +Tesaglitazar + +> <MolecularFormula> +C20H24O7S + +> <MolecularWeight> +408.47 + +> <ExactMass> +408.1243 + +> <HeavyAtoms> +28 + +> <Rings> +2 + +> <AromaticRings> +2 + +> <MolecularVolume> +369.60 + +> <RotatableBonds> +11 + +> <HydrogenBondDonors> +1 + +> <HydrogenBondAcceptors> +7 + +> <SLogP> +4.62 + +> <SMR> +105.84 + +> <TPSA> +99.13 + +> <Fsp3Carbons> +0.35 + +> <Sp3Carbons> +7 + +> <MolecularComplexity> +61 + +$$$$ +Prazocillin + NPC 12051113412D + + 33 36 0 0 0 0 999 V2000 + 1.7583 -0.3792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.7583 -1.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7514 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7526 -3.2273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0378 -3.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3213 -3.2269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3242 -2.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0396 -1.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4708 -1.9833 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3875 -1.9792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0416 -0.4579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3756 0.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6329 0.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4579 0.8103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7106 0.0250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0500 1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3333 -0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3292 -1.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0458 0.0333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0417 -1.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5833 -0.3792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.5833 -1.2042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0077 -1.2042 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.0077 -0.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2932 0.0379 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4125 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8000 -0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7167 -1.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4292 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7125 -2.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5792 0.4458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7583 0.4458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0077 -2.0292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 15 11 1 0 0 0 0 + 8 11 1 0 0 0 0 + 1 2 1 0 0 0 0 + 13 16 1 0 0 0 0 + 7 8 2 0 0 0 0 + 12 17 1 0 0 0 0 + 8 3 1 0 0 0 0 + 17 18 2 0 0 0 0 + 3 4 2 0 0 0 0 + 17 19 1 0 0 0 0 + 1 19 1 6 0 0 0 + 3 9 1 0 0 0 0 + 2 20 2 0 0 0 0 + 21 22 1 0 0 0 0 + 2 22 1 0 0 0 0 + 7 10 1 0 0 0 0 + 14 15 2 0 0 0 0 + 4 5 1 0 0 0 0 + 21 1 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 21 1 0 0 0 0 + 22 23 1 0 0 0 0 + 12 13 2 0 0 0 0 + 24 26 1 0 0 0 0 + 5 6 2 0 0 0 0 + 24 27 1 0 0 0 0 + 23 28 1 1 0 0 0 + 6 7 1 0 0 0 0 + 28 29 1 0 0 0 0 + 11 12 1 0 0 0 0 + 28 30 2 0 0 0 0 + 13 14 1 0 0 0 0 + 21 31 1 1 0 0 0 + 1 32 1 1 0 0 0 + 23 33 1 6 0 0 0 +M END +> <Name> +Prazocillin + +> <MolecularFormula> +C19H18Cl2N4O4S + +> <MolecularWeight> +469.34 + +> <ExactMass> +468.0426 + +> <HeavyAtoms> +30 + +> <Rings> +4 + +> <AromaticRings> +2 + +> <MolecularVolume> +372.99 + +> <RotatableBonds> +4 + +> <HydrogenBondDonors> +2 + +> <HydrogenBondAcceptors> +8 + +> <SLogP> +3.88 + +> <SMR> +115.35 + +> <TPSA> +104.53 + +> <Fsp3Carbons> +0.37 + +> <Sp3Carbons> +7 + +> <MolecularComplexity> +75 + +$$$$ +Cefodizime + NPC 12051113412D + + 38 41 0 0 0 0 999 V2000 + 3.7405 -1.5138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9436 -1.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3602 -1.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5737 -0.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3706 -0.1335 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9540 -0.7169 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.7509 -0.9304 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.5373 -1.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7300 -2.5242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3134 -3.1076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9331 -2.7378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9498 -2.4418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5633 -1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9799 -0.7741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4581 -0.4685 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1830 -0.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1127 -1.7579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9365 -1.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1501 -0.9178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4557 -2.3558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9202 -0.6221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5614 -1.1413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3316 -0.8457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4323 -1.9562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4653 -0.5179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1798 -0.9304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1798 -1.7554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8943 -0.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6087 -0.9304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3233 -0.5179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3233 0.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4818 1.5766 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3068 1.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5618 0.7920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8943 0.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2268 0.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7917 2.2441 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3665 -0.0024 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 + 8 12 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 + 18 19 2 0 0 0 0 + 15 19 1 0 0 0 0 + 18 20 1 0 0 0 0 + 22 23 2 0 0 0 0 + 22 24 1 0 0 0 0 + 21 22 1 0 0 0 0 + 19 21 1 0 0 0 0 + 14 16 1 0 0 0 0 + 13 14 1 0 0 0 0 + 3 13 1 0 0 0 0 + 26 27 2 0 0 0 0 + 26 28 1 0 0 0 0 + 30 31 1 0 0 0 0 + 29 30 1 0 0 0 0 + 28 29 2 0 0 0 0 + 32 33 1 0 0 0 0 + 33 34 2 0 0 0 0 + 34 35 1 0 0 0 0 + 35 36 2 0 0 0 0 + 32 36 1 0 0 0 0 + 33 37 1 0 0 0 0 + 28 35 1 0 0 0 0 + 25 26 1 0 0 0 0 + 7 25 1 6 0 0 0 + 6 38 1 1 0 0 0 +M END +> <Name> +Cefodizime + +> <MolecularFormula> +C20H20N6O7S4 + +> <MolecularWeight> +584.67 + +> <ExactMass> +584.0276 + +> <HeavyAtoms> +37 + +> <Rings> +4 + +> <AromaticRings> +2 + +> <MolecularVolume> +458.49 + +> <RotatableBonds> +10 + +> <HydrogenBondDonors> +4 + +> <HydrogenBondAcceptors> +13 + +> <SLogP> +2.14 + +> <SMR> +140.68 + +> <TPSA> +197.40 + +> <Fsp3Carbons> +0.35 + +> <Sp3Carbons> +7 + +> <MolecularComplexity> +82 + +$$$$ +Hydrocortisone buteprate + NPC 12051113412D + + 38 41 0 0 0 0 999 V2000 + 0.7311 0.2884 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.0394 -0.0066 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.2261 -0.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7311 1.0983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6359 0.2983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0394 -0.7377 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.7343 0.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0394 0.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7212 -1.0229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3966 1.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0426 1.4785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3014 -0.2131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7409 -1.1769 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.4654 0.0722 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.4228 2.3211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8324 0.2787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3014 -0.9278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4785 -0.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7409 -1.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1801 0.4524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1473 2.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5144 -0.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1964 -1.1638 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.4818 -2.4128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1572 3.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8784 2.3211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0684 0.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1964 -2.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9078 -0.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1899 -0.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9078 3.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9275 -2.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6520 -1.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6520 -1.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3536 -2.3833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0394 -1.4621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7409 -0.5573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4785 0.7737 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 1 0 0 0 + 1 5 1 6 0 0 0 + 2 6 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 8 1 1 0 0 0 + 3 9 1 0 0 0 0 + 4 10 1 0 0 0 0 + 4 11 2 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 + 10 15 1 0 0 0 0 + 12 16 1 0 0 0 0 + 12 17 2 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 + 15 21 1 0 0 0 0 + 16 22 1 0 0 0 0 + 18 23 1 0 0 0 0 + 19 24 1 0 0 0 0 + 21 25 1 0 0 0 0 + 21 26 2 0 0 0 0 + 22 27 1 0 0 0 0 + 23 28 1 0 0 0 0 + 23 29 1 0 0 0 0 + 23 30 1 1 0 0 0 + 25 31 1 0 0 0 0 + 28 32 2 0 0 0 0 + 29 33 1 0 0 0 0 + 32 34 1 0 0 0 0 + 34 35 2 0 0 0 0 + 6 9 1 0 0 0 0 + 14 18 1 0 0 0 0 + 24 28 1 0 0 0 0 + 33 34 1 0 0 0 0 + 6 36 1 6 0 0 0 + 13 37 1 1 0 0 0 + 14 38 1 6 0 0 0 +M END +> <Name> +Hydrocortisone buteprate + +> <MolecularFormula> +C28H40O7 + +> <MolecularWeight> +488.61 + +> <ExactMass> +488.2774 + +> <HeavyAtoms> +35 + +> <Rings> +4 + +> <AromaticRings> +0 + +> <MolecularVolume> +491.85 + +> <RotatableBonds> +9 + +> <HydrogenBondDonors> +1 + +> <HydrogenBondAcceptors> +7 + +> <SLogP> +4.95 + +> <SMR> +129.60 + +> <TPSA> +106.97 + +> <Fsp3Carbons> +0.79 + +> <Sp3Carbons> +22 + +> <MolecularComplexity> +47 + +$$$$ +Efegatran + NPC 12051113412D + + 30 31 0 0 0 0 999 V2000 + 0.8214 -7.1841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8047 -6.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2098 -7.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4968 -7.6635 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 7.2049 -7.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0918 -5.9457 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.9270 -7.6552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2007 -8.4933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5177 -5.9415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2057 -6.4211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6212 -6.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4919 -7.2549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9179 -7.2591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3488 -6.0041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0918 -5.1202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1626 -7.6802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6358 -6.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3342 -5.9457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6400 -7.2466 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.2508 -8.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4253 -8.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7789 -7.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8047 -4.7032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0472 -6.3543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3342 -5.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3530 -7.6594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0659 -7.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0431 -4.7074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7561 -5.9457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7602 -5.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 4 3 1 6 0 0 0 + 4 1 1 0 0 0 0 + 5 12 1 0 0 0 0 + 6 2 1 0 0 0 0 + 7 3 1 0 0 0 0 + 8 5 2 0 0 0 0 + 9 2 2 0 0 0 0 + 10 3 2 0 0 0 0 + 11 6 1 0 0 0 0 + 12 22 1 0 0 0 0 + 13 5 1 0 0 0 0 + 14 17 2 0 0 0 0 + 6 15 1 1 0 0 0 + 16 1 1 0 0 0 0 + 19 17 1 6 0 0 0 + 18 11 1 0 0 0 0 + 19 7 1 0 0 0 0 + 20 4 1 0 0 0 0 + 21 16 1 0 0 0 0 + 22 27 1 0 0 0 0 + 23 15 1 0 0 0 0 + 24 18 1 0 0 0 0 + 25 18 2 0 0 0 0 + 26 19 1 0 0 0 0 + 27 26 1 0 0 0 0 + 28 25 1 0 0 0 0 + 29 24 2 0 0 0 0 + 30 29 1 0 0 0 0 + 20 21 1 0 0 0 0 + 30 28 2 0 0 0 0 +M END +> <Name> +Efegatran + +> <MolecularFormula> +C21H32N6O3 + +> <MolecularWeight> +416.52 + +> <ExactMass> +416.2536 + +> <HeavyAtoms> +30 + +> <Rings> +2 + +> <AromaticRings> +1 + +> <MolecularVolume> +410.13 + +> <RotatableBonds> +12 + +> <HydrogenBondDonors> +5 + +> <HydrogenBondAcceptors> +9 + +> <SLogP> +1.18 + +> <SMR> +117.39 + +> <TPSA> +140.41 + +> <Fsp3Carbons> +0.52 + +> <Sp3Carbons> +11 + +> <MolecularComplexity> +58 + +$$$$ +Pazufloxacin + NPC 12051113412D + + 24 27 0 0 0 0 999 V2000 + 7.8621 -5.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2738 -4.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4482 -4.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0121 -6.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0121 -7.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7247 -8.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4337 -7.6014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1430 -8.0151 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 7.8603 -7.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8638 -6.7819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4374 -6.7763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1500 -6.3638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1481 -5.5423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4343 -5.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7210 -5.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7265 -6.3699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4298 -4.3032 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2949 -6.3630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2949 -8.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5777 -7.5973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2907 -8.8358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1387 -8.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5731 -5.5374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9399 -8.2286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 13 14 1 0 0 0 0 + 4 16 1 0 0 0 0 + 14 15 2 0 0 0 0 + 5 6 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 11 2 0 0 0 0 + 7 8 1 0 0 0 0 + 14 17 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 12 1 0 0 0 0 + 6 7 1 0 0 0 0 + 11 7 1 0 0 0 0 + 4 18 2 0 0 0 0 + 11 12 1 0 0 0 0 + 5 19 1 0 0 0 0 + 4 5 1 0 0 0 0 + 19 20 1 0 0 0 0 + 12 13 2 0 0 0 0 + 19 21 2 0 0 0 0 + 8 22 1 6 0 0 0 + 13 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 1 23 1 0 0 0 0 + 8 24 1 1 0 0 0 +M END +> <Name> +Pazufloxacin + +> <MolecularFormula> +C16H15FN2O4 + +> <MolecularWeight> +318.30 + +> <ExactMass> +318.1016 + +> <HeavyAtoms> +23 + +> <Rings> +4 + +> <AromaticRings> +2 + +> <MolecularVolume> +261.51 + +> <RotatableBonds> +2 + +> <HydrogenBondDonors> +2 + +> <HydrogenBondAcceptors> +6 + +> <SLogP> +2.92 + +> <SMR> +81.03 + +> <TPSA> +96.62 + +> <Fsp3Carbons> +0.38 + +> <Sp3Carbons> +6 + +> <MolecularComplexity> +68 + +$$$$ +Belotecan + NPC 12051113412D + + 32 36 0 0 0 0 999 V2000 + 0.2393 -2.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0538 -2.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3774 -1.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8816 -0.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1998 -2.8984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0248 -2.8984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6123 -2.1822 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.1831 -2.1777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1813 -0.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8966 -0.9338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8954 -1.7669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3350 -1.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3362 -0.9359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6147 -0.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8498 -2.8992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0483 -2.1835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1788 0.3003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4682 -1.7648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4695 -0.9405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6859 -0.6846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6839 -2.0183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2041 -1.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3503 -2.7644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5364 -2.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0990 -3.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3867 -3.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2021 -3.5978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0621 -0.8451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4341 -0.1891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2545 -0.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5763 -1.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7512 0.3697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6 15 1 0 0 0 0 + 2 3 1 0 0 0 0 + 12 16 2 0 0 0 0 + 18 8 2 0 0 0 0 + 9 17 2 0 0 0 0 + 18 19 1 0 0 0 0 + 8 11 1 0 0 0 0 + 3 4 1 0 0 0 0 + 10 9 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 22 1 0 0 0 0 + 21 18 1 0 0 0 0 + 9 19 1 0 0 0 0 + 10 11 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 3 2 0 0 0 0 + 4 28 1 0 0 0 0 + 24 23 1 0 0 0 0 + 23 21 2 0 0 0 0 + 7 6 1 6 0 0 0 + 24 2 2 0 0 0 0 + 5 7 1 0 0 0 0 + 1 25 2 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 2 0 0 0 0 + 27 24 1 0 0 0 0 + 10 14 1 0 0 0 0 + 11 7 1 0 0 0 0 + 7 12 1 0 0 0 0 + 12 13 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 + 13 14 1 0 0 0 0 + 30 32 1 0 0 0 0 + 1 2 1 0 0 0 0 +M END +> <Name> +Belotecan + +> <MolecularFormula> +C25H27N3O4 + +> <MolecularWeight> +433.50 + +> <ExactMass> +433.2002 + +> <HeavyAtoms> +32 + +> <Rings> +5 + +> <AromaticRings> +3 + +> <MolecularVolume> +390.96 + +> <RotatableBonds> +5 + +> <HydrogenBondDonors> +2 + +> <HydrogenBondAcceptors> +7 + +> <SLogP> +4.09 + +> <SMR> +122.48 + +> <TPSA> +95.52 + +> <Fsp3Carbons> +0.40 + +> <Sp3Carbons> +10 + +> <MolecularComplexity> +79 + +$$$$ +Ethyl loflazepate + NPC 12051113412D + + 25 27 0 0 0 0 999 V2000 + 6.2029 3.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7904 2.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9654 2.6586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5529 1.9441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9654 1.2297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7279 1.9441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3700 1.2008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5656 1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3821 0.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9868 -0.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8032 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0149 -1.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4101 -0.8345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5937 -0.0302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9889 0.5309 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9206 1.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2062 1.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4917 1.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2228 1.1191 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4917 2.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2062 2.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9206 2.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5656 2.8710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3700 2.6874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8843 3.3325 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 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 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 + 8 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 2 0 0 0 0 + 16 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 6 24 1 0 0 0 0 + 24 25 2 0 0 0 0 +M END +> <Name> +Ethyl loflazepate + +> <MolecularFormula> +C18H14ClFN2O3 + +> <MolecularWeight> +360.77 + +> <ExactMass> +360.0677 + +> <HeavyAtoms> +25 + +> <Rings> +3 + +> <AromaticRings> +2 + +> <MolecularVolume> +306.97 + +> <RotatableBonds> +4 + +> <HydrogenBondDonors> +1 + +> <HydrogenBondAcceptors> +5 + +> <SLogP> +3.77 + +> <SMR> +93.54 + +> <TPSA> +67.76 + +> <Fsp3Carbons> +0.17 + +> <Sp3Carbons> +3 + +> <MolecularComplexity> +67 + +$$$$ +Febarbamate + NPC 12051113412D + + 29 30 0 0 0 0 999 V2000 + -1.7543 -4.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0398 -4.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0398 -3.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3254 -3.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3254 -2.3830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3891 -1.9705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3891 -1.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1036 -0.7330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1036 0.0920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8181 0.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5325 0.0920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8181 1.3295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1036 1.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1036 2.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3891 1.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4335 1.2665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7902 0.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3891 0.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3254 0.0920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0324 2.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4982 2.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1414 3.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6812 3.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1470 2.8802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7902 2.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3254 -0.7330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0398 -1.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0398 -1.9705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7543 -0.7330 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 + 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 2 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 + 15 18 1 0 0 0 0 + 9 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 15 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 + 7 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 +M END +> <Name> +Febarbamate + +> <MolecularFormula> +C20H27N3O6 + +> <MolecularWeight> +405.44 + +> <ExactMass> +405.1900 + +> <HeavyAtoms> +29 + +> <Rings> +2 + +> <AromaticRings> +1 + +> <MolecularVolume> +386.20 + +> <RotatableBonds> +11 + +> <HydrogenBondDonors> +2 + +> <HydrogenBondAcceptors> +9 + +> <SLogP> +2.83 + +> <SMR> +105.83 + +> <TPSA> +128.03 + +> <Fsp3Carbons> +0.50 + +> <Sp3Carbons> +10 + +> <MolecularComplexity> +71 + +$$$$ +Methoserpidine + NPC 12051113412D + + 47 52 0 0 0 0 999 V2000 + 0.6900 0.5049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2018 -0.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4640 1.3424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9522 0.6754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6184 -0.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3535 1.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4734 0.2493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4693 -0.5789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9045 0.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1888 0.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9003 -0.5861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1781 -0.9914 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.1680 -1.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6124 -1.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6006 -1.8341 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.8772 -2.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.8649 -3.0611 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.5742 -3.4875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.2976 -3.0841 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.3116 -2.2543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0047 -3.5076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7153 -3.0887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7112 -2.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4252 -1.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4214 -1.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7050 -0.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9909 -1.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9982 -1.8601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7979 2.0960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1479 -3.4674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4271 -3.5008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3999 -0.4496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1306 -0.6077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6987 0.2081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3122 2.7619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1413 -4.2916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4374 -3.0496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4440 -2.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5608 -4.3116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8404 -4.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3957 0.3746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2824 0.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1220 0.2164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1729 -0.1665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8722 -1.4111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5923 -2.6557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6834 -0.8300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3 4 1 0 0 0 0 + 19 21 1 1 0 0 0 + 7 10 1 0 0 0 0 + 21 22 1 0 0 0 0 + 8 12 1 0 0 0 0 + 22 23 1 0 0 0 0 + 11 9 1 0 0 0 0 + 23 24 1 0 0 0 0 + 9 10 1 0 0 0 0 + 24 25 2 0 0 0 0 + 11 12 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 2 0 0 0 0 + 4 5 2 0 0 0 0 + 27 28 1 0 0 0 0 + 28 23 2 0 0 0 0 + 5 2 1 0 0 0 0 + 3 29 1 0 0 0 0 + 17 30 1 1 0 0 0 + 11 14 1 0 0 0 0 + 22 31 2 0 0 0 0 + 12 13 1 0 0 0 0 + 27 32 1 0 0 0 0 + 13 16 1 0 0 0 0 + 25 33 1 0 0 0 0 + 15 14 1 0 0 0 0 + 26 34 1 0 0 0 0 + 15 16 1 0 0 0 0 + 29 35 1 0 0 0 0 + 1 6 1 0 0 0 0 + 30 36 2 0 0 0 0 + 6 3 2 0 0 0 0 + 30 37 1 0 0 0 0 + 37 38 1 0 0 0 0 + 18 39 1 6 0 0 0 + 39 40 1 0 0 0 0 + 32 41 1 0 0 0 0 + 15 20 1 0 0 0 0 + 34 42 1 0 0 0 0 + 16 17 1 0 0 0 0 + 33 43 1 0 0 0 0 + 17 18 1 0 0 0 0 + 12 44 1 1 0 0 0 + 18 19 1 0 0 0 0 + 16 45 1 6 0 0 0 + 19 20 1 0 0 0 0 + 15 46 1 6 0 0 0 + 47 8 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 1 1 0 0 0 0 + 47 2 1 0 0 0 0 + 1 2 2 0 0 0 0 +M END +> <Name> +Methoserpidine + +> <MolecularFormula> +C33H40N2O9 + +> <MolecularWeight> +608.68 + +> <ExactMass> +608.2734 + +> <HeavyAtoms> +44 + +> <Rings> +6 + +> <AromaticRings> +3 + +> <MolecularVolume> +549.95 + +> <RotatableBonds> +10 + +> <HydrogenBondDonors> +1 + +> <HydrogenBondAcceptors> +11 + +> <SLogP> +5.16 + +> <SMR> +162.62 + +> <TPSA> +117.78 + +> <Fsp3Carbons> +0.52 + +> <Sp3Carbons> +17 + +> <MolecularComplexity> +66 + +$$$$ +Quadrosilan + NPC 12051113412D + + 26 28 0 0 0 0 999 V2000 + 1.6595 0.8879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9687 0.3962 0.0000 Si 0 0 1 0 0 0 0 0 0 0 0 0 + 2.3793 0.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6595 1.7280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9687 -0.3983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4045 0.9853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6886 -0.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1033 0.8879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3793 2.1346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4730 -0.9999 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3879 0.9853 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1033 1.7280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3547 -0.9999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1452 -1.5516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1077 -1.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9190 0.3962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3879 1.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0496 1.2799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9190 -0.3983 0.0000 Si 0 0 2 0 0 0 0 0 0 0 0 0 + -1.6201 -0.8194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7404 -0.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3337 -0.4086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6201 -1.6387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0431 -0.8298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3337 -2.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0431 -1.6387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 1 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 1 0 0 0 0 + 2 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 + 8 12 2 0 0 0 0 + 10 13 1 0 0 0 0 + 10 14 1 0 0 0 0 + 10 15 1 0 0 0 0 + 11 16 1 0 0 0 0 + 11 17 1 0 0 0 0 + 11 18 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 + 20 22 2 0 0 0 0 + 20 23 1 0 0 0 0 + 22 24 1 0 0 0 0 + 23 25 2 0 0 0 0 + 24 26 2 0 0 0 0 + 9 12 1 0 0 0 0 + 16 19 1 0 0 0 0 + 25 26 1 0 0 0 0 +M END +> <Name> +Quadrosilan + +> <MolecularFormula> +C18H28O4Si4 + +> <MolecularWeight> +420.75 + +> <ExactMass> +420.1065 + +> <HeavyAtoms> +26 + +> <Rings> +3 + +> <AromaticRings> +2 + +> <MolecularVolume> +422.44 + +> <RotatableBonds> +2 + +> <HydrogenBondDonors> +0 + +> <HydrogenBondAcceptors> +4 + +> <SLogP> +3.43 + +> <SMR> +114.69 + +> <TPSA> +45.20 + +> <Fsp3Carbons> +0.33 + +> <Sp3Carbons> +6 + +> <MolecularComplexity> +38 + +$$$$ +Eletriptan + NPC 12051113412D + + 27 30 0 0 0 0 999 V2000 + 1.3402 0.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3390 -0.5690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0539 -0.9819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0521 0.6711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7674 0.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7663 -0.5665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1966 -0.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1978 0.2599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4809 0.6798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7791 -1.1528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5763 -0.9404 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 6.2194 -1.4583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9119 -1.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6995 -0.2127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8757 -0.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6242 -0.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6235 -1.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0913 -2.2178 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5032 -1.5030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3207 -2.9327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8061 -2.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1767 -2.2822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8067 -3.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5215 -3.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2357 -3.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2350 -2.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5202 -2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 3 6 2 0 0 0 0 + 1 2 2 0 0 0 0 + 11 12 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 11 1 0 0 0 0 + 5 4 2 0 0 0 0 + 2 16 1 0 0 0 0 + 7 8 2 0 0 0 0 + 16 17 1 0 0 0 0 + 8 9 1 0 0 0 0 + 17 18 1 0 0 0 0 + 9 5 1 0 0 0 0 + 18 19 2 0 0 0 0 + 6 7 1 0 0 0 0 + 18 20 2 0 0 0 0 + 4 1 1 0 0 0 0 + 18 21 1 0 0 0 0 + 7 10 1 0 0 0 0 + 12 22 1 0 0 0 0 + 5 6 1 0 0 0 0 + 21 23 2 0 0 0 0 + 11 10 1 1 0 0 0 + 23 24 1 0 0 0 0 + 14 15 1 0 0 0 0 + 24 25 2 0 0 0 0 + 25 26 1 0 0 0 0 + 12 13 1 0 0 0 0 + 26 27 2 0 0 0 0 + 27 21 1 0 0 0 0 +M END +> <Name> +Eletriptan + +> <MolecularFormula> +C22H26N2O2S + +> <MolecularWeight> +382.52 + +> <ExactMass> +382.1715 + +> <HeavyAtoms> +27 + +> <Rings> +4 + +> <AromaticRings> +3 + +> <MolecularVolume> +346.63 + +> <RotatableBonds> +6 + +> <HydrogenBondDonors> +1 + +> <HydrogenBondAcceptors> +4 + +> <SLogP> +5.60 + +> <SMR> +111.32 + +> <TPSA> +53.17 + +> <Fsp3Carbons> +0.36 + +> <Sp3Carbons> +8 + +> <MolecularComplexity> +67 + +$$$$ +Cefuroxime pivoxetil + NPC 12051113412D + + 39 41 0 0 1 0 999 V2000 + 4.5377 3.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7408 3.2147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1575 2.6313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3606 2.8448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7772 2.2615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9803 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9908 1.4646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4074 0.8812 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.5824 0.8812 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.1321 1.2937 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8465 0.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8465 0.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5610 -0.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2755 0.0562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9900 -0.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9900 -1.1813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7044 0.0562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1321 -0.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5824 0.0562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4074 0.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9908 -0.5272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1321 -1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5824 -1.5938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8465 -1.5938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8465 -2.4188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1321 -2.8313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5610 -2.8313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5610 -3.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8465 -4.0688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2755 -4.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8630 -4.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6880 -3.3543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9900 -4.4813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7044 -4.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1471 3.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6663 4.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2169 4.9748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4200 4.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3769 3.9374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 4 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 7 1 0 0 0 0 + 8 7 1 6 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 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 + 12 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 9 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 8 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 18 22 1 0 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 + 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 + 30 32 1 0 0 0 0 + 30 33 1 0 0 0 0 + 33 34 1 0 0 0 0 + 4 35 1 0 0 0 0 + 35 36 2 0 0 0 0 + 36 37 1 0 0 0 0 + 37 38 2 0 0 0 0 + 38 39 1 0 0 0 0 + 35 39 1 0 0 0 0 +M END +> <Name> +Cefuroxime pivoxetil + +> <MolecularFormula> +C23H28N4O11S + +> <MolecularWeight> +568.55 + +> <ExactMass> +568.1475 + +> <HeavyAtoms> +39 + +> <Rings> +3 + +> <AromaticRings> +1 + +> <MolecularVolume> +493.92 + +> <RotatableBonds> +14 + +> <HydrogenBondDonors> +2 + +> <HydrogenBondAcceptors> +15 + +> <SLogP> +1.95 + +> <SMR> +135.60 + +> <TPSA> +198.29 + +> <Fsp3Carbons> +0.48 + +> <Sp3Carbons> +11 + +> <MolecularComplexity> +83 + +$$$$ +Buparvaquone + NPC 12051113412D + + 24 26 0 0 0 0 999 V2000 + 11.1915 -8.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6001 -7.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7829 -9.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9082 -8.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4748 -7.9289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4703 -7.1039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7536 -6.6953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0414 -7.1117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0459 -7.9367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7626 -8.3453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3247 -6.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6102 -7.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8957 -6.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1813 -7.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4668 -6.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7523 -7.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7523 -7.9406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4668 -8.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1813 -7.9406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8957 -8.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6102 -7.9406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3247 -8.3531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8957 -9.1781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8957 -5.8781 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 + 1 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 + 5 10 1 0 0 0 0 + 8 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 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 + 18 19 2 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 + 12 21 2 0 0 0 0 + 21 22 1 0 0 0 0 + 20 23 2 0 0 0 0 + 13 24 2 0 0 0 0 +M END +> <Name> +Buparvaquone + +> <MolecularFormula> +C21H26O3 + +> <MolecularWeight> +326.43 + +> <ExactMass> +326.1882 + +> <HeavyAtoms> +24 + +> <Rings> +3 + +> <AromaticRings> +1 + +> <MolecularVolume> +334.41 + +> <RotatableBonds> +3 + +> <HydrogenBondDonors> +1 + +> <HydrogenBondAcceptors> +3 + +> <SLogP> +5.12 + +> <SMR> +94.28 + +> <TPSA> +54.37 + +> <Fsp3Carbons> +0.52 + +> <Sp3Carbons> +11 + +> <MolecularComplexity> +41 + +$$$$ +Dexloxiglumide + NPC 12051113412D + + 30 30 0 0 0 0 999 V2000 + -3.4868 -3.5034 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7728 -3.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0545 -3.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3409 -3.0816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3451 -2.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0688 -1.8441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7794 -2.2633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0628 -4.3219 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6389 -1.8332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0794 -2.2382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7892 -1.8207 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.5075 -2.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2173 -1.8081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9356 -2.2131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6455 -1.7956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6431 -1.0064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7850 -0.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0668 -0.5805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4991 -0.5805 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2131 -0.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9272 -0.5763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6413 -0.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3553 -0.5720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0694 -0.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4991 0.2422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2131 0.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2131 1.4782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9272 1.8916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6413 1.4782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9314 -3.0399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 14 15 1 0 0 0 0 + 3 4 1 0 0 0 0 + 9 16 2 0 0 0 0 + 3 8 1 0 0 0 0 + 11 17 1 6 0 0 0 + 17 18 2 0 0 0 0 + 5 9 1 0 0 0 0 + 17 19 1 0 0 0 0 + 4 5 2 0 0 0 0 + 19 20 1 0 0 0 0 + 9 10 1 0 0 0 0 + 20 21 1 0 0 0 0 + 2 3 2 0 0 0 0 + 21 22 1 0 0 0 0 + 10 11 1 0 0 0 0 + 22 23 1 0 0 0 0 + 5 6 1 0 0 0 0 + 23 24 1 0 0 0 0 + 11 12 1 0 0 0 0 + 19 25 1 0 0 0 0 + 1 2 1 0 0 0 0 + 25 26 1 0 0 0 0 + 12 13 1 0 0 0 0 + 26 27 1 0 0 0 0 + 6 7 2 0 0 0 0 + 27 28 1 0 0 0 0 + 13 14 1 0 0 0 0 + 28 29 1 0 0 0 0 + 7 2 1 0 0 0 0 + 14 30 2 0 0 0 0 +M END +> <Name> +Dexloxiglumide + +> <MolecularFormula> +C21H30Cl2N2O5 + +> <MolecularWeight> +461.38 + +> <ExactMass> +460.1532 + +> <HeavyAtoms> +30 + +> <Rings> +1 + +> <AromaticRings> +1 + +> <MolecularVolume> +429.13 + +> <RotatableBonds> +14 + +> <HydrogenBondDonors> +2 + +> <HydrogenBondAcceptors> +7 + +> <SLogP> +5.15 + +> <SMR> +119.17 + +> <TPSA> +95.94 + +> <Fsp3Carbons> +0.57 + +> <Sp3Carbons> +12 + +> <MolecularComplexity> +60 + +$$$$ +Alcuronium + NPC 12051113412D + + 56 66 0 0 1 0 999 V2000 + -0.1604 1.9437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7437 2.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1521 1.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5687 0.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7437 0.5354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1604 1.1187 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.3693 -0.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5747 0.7442 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.4884 2.3920 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.2666 1.1935 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.2234 2.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5810 1.9438 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.5810 1.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8666 0.7062 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.6950 3.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1521 1.9437 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.5687 2.5271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0239 4.6706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8444 4.5843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1799 3.8307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8746 3.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5390 4.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6649 -0.9699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1457 -1.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6692 -1.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9648 -0.7118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4456 -0.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0381 3.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8586 3.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1942 2.4958 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 + -2.8666 2.3563 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.7881 -0.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6120 -0.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9077 0.6742 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 + -3.9806 1.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9806 0.8739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6942 1.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6942 2.2962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3002 2.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1184 3.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6811 4.1804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7316 0.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1061 -0.1040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9299 -0.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6059 0.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4524 -0.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0330 -0.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0166 2.5605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3718 3.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1942 3.3699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4884 2.9759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7025 1.3446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8666 0.1223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0753 1.6518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6464 1.6518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6661 1.4107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 17 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 7 1 0 0 0 0 + 6 5 1 0 0 0 0 + 27 8 1 0 0 0 0 + 6 8 1 0 0 0 0 + 1 6 1 0 0 0 0 + 9 1 1 0 0 0 0 + 11 9 1 0 0 0 0 + 10 11 1 0 0 0 0 + 14 3 1 0 0 0 0 + 3 16 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 31 1 0 0 0 0 + 21 17 1 0 0 0 0 + 31 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 20 15 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 22 2 0 0 0 0 + 19 20 2 0 0 0 0 + 21 22 1 0 0 0 0 + 15 21 2 0 0 0 0 + 7 23 1 0 0 0 0 + 23 24 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 2 0 0 0 0 + 26 27 1 0 0 0 0 + 7 27 2 0 0 0 0 + 30 12 1 0 0 0 0 + 28 29 1 0 0 0 0 + 29 30 1 0 0 0 0 + 12 31 1 0 0 0 0 + 10 34 1 0 0 0 0 + 10 8 1 0 0 0 0 + 32 33 1 0 0 0 0 + 33 34 1 0 0 0 0 + 30 35 1 0 0 0 0 + 35 36 1 0 0 0 0 + 36 14 1 0 0 0 0 + 34 37 1 0 0 0 0 + 37 38 1 0 0 0 0 + 9 38 1 0 0 0 0 + 38 39 2 0 0 0 0 + 39 40 1 0 0 0 0 + 40 41 1 0 0 0 0 + 34 42 1 0 0 0 0 + 42 43 1 0 0 0 0 + 43 44 2 0 0 0 0 + 36 45 2 0 0 0 0 + 45 46 1 0 0 0 0 + 46 47 1 0 0 0 0 + 30 48 1 0 0 0 0 + 48 49 1 0 0 0 0 + 49 50 2 0 0 0 0 + 31 28 1 6 0 0 0 + 8 32 1 6 0 0 0 + 9 51 1 1 0 0 0 + 10 52 1 1 0 0 0 + 14 53 1 1 0 0 0 + 12 54 1 1 0 0 0 + 16 55 1 6 0 0 0 + 6 56 1 6 0 0 0 +M CHG 2 30 1 34 1 +M END +> <Name> +Alcuronium + +> <MolecularFormula> +C44H50N4O2+2 + +> <MolecularWeight> +666.89 + +> <ExactMass> +666.3934 + +> <HeavyAtoms> +50 + +> <Rings> +11 + +> <AromaticRings> +2 + +> <MolecularVolume> +644.54 + +> <RotatableBonds> +6 + +> <HydrogenBondDonors> +2 + +> <HydrogenBondAcceptors> +6 + +> <SLogP> +8.90 + +> <SMR> +204.39 + +> <TPSA> +46.94 + +> <Fsp3Carbons> +0.45 + +> <Sp3Carbons> +20 + +> <MolecularComplexity> +56 + +$$$$ +Allylestrenol + NPC 12051113412D + + 26 29 0 0 0 0 999 V2000 + 0.5147 -0.1683 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.5147 0.6293 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.1781 -0.5805 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.2993 0.8843 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.1781 1.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5147 1.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9001 -0.1683 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.1781 -1.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2749 0.8843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2993 1.7558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9001 0.6293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6196 -0.5805 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.9001 -1.8172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6196 -1.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3270 -0.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3270 -1.8172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0416 -0.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0416 -1.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6196 0.2445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1781 0.2445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9001 -0.9933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5147 -0.9933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2993 -0.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7842 0.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6874 0.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5124 0.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 3 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 6 1 1 0 0 0 + 3 7 1 0 0 0 0 + 3 8 1 0 0 0 0 + 4 9 1 6 0 0 0 + 4 10 1 1 0 0 0 + 5 11 1 0 0 0 0 + 7 12 1 0 0 0 0 + 8 13 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 15 1 0 0 0 0 + 14 16 2 0 0 0 0 + 15 17 1 0 0 0 0 + 16 18 1 0 0 0 0 + 7 11 1 0 0 0 0 + 13 14 1 0 0 0 0 + 17 18 1 0 0 0 0 + 12 19 1 1 0 0 0 + 3 20 1 1 0 0 0 + 7 21 1 6 0 0 0 + 1 22 1 6 0 0 0 + 4 2 1 0 0 0 0 + 2 1 1 0 0 0 0 + 1 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 4 24 1 0 0 0 0 + 9 25 1 0 0 0 0 + 25 26 2 0 0 0 0 +M END +> <Name> +Allylestrenol + +> <MolecularFormula> +C21H32O + +> <MolecularWeight> +300.48 + +> <ExactMass> +300.2453 + +> <HeavyAtoms> +22 + +> <Rings> +4 + +> <AromaticRings> +0 + +> <MolecularVolume> +325.93 + +> <RotatableBonds> +2 + +> <HydrogenBondDonors> +1 + +> <HydrogenBondAcceptors> +1 + +> <SLogP> +5.54 + +> <SMR> +91.98 + +> <TPSA> +20.23 + +> <Fsp3Carbons> +0.81 + +> <Sp3Carbons> +17 + +> <MolecularComplexity> +40 + +$$$$ +Tiprostanide + NPC 12051113412D + + 41 43 0 0 0 0 999 V2000 + 1.4322 -5.8203 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1461 -5.4070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8601 -5.8162 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 + 3.5741 -5.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2881 -5.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0020 -5.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7160 -5.8078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4300 -5.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0702 -5.6532 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.7190 -5.4071 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.7307 -4.5803 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.0548 -4.3144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5457 -4.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4447 -4.1669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1587 -4.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8726 -4.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5866 -4.5720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3006 -4.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0146 -4.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7285 -4.1544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4425 -4.5636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1565 -4.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3021 -3.5256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4885 -6.3632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2171 -6.4466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4446 -6.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7267 -3.3277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8710 -4.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5845 -4.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5840 -3.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8640 -2.9148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1534 -3.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2942 -2.9060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0082 -3.3194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7222 -2.9018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0100 -4.1461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4404 -3.3144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1538 -2.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1496 -2.0696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4260 -1.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7155 -2.0794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20 21 1 0 0 0 0 + 1 2 1 0 0 0 0 + 21 22 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 23 2 0 0 0 0 + 11 12 1 0 0 0 0 + 9 24 1 6 0 0 0 + 10 1 1 1 0 0 0 + 12 13 1 0 0 0 0 + 3 25 1 4 0 0 0 + 13 9 1 0 0 0 0 + 3 26 1 4 0 0 0 + 6 7 1 0 0 0 0 + 20 27 2 0 0 0 0 + 11 14 1 6 0 0 0 + 22 28 2 0 0 0 0 + 3 4 1 0 0 0 0 + 28 29 1 0 0 0 0 + 14 15 1 0 0 0 0 + 29 30 2 0 0 0 0 + 7 8 1 0 0 0 0 + 30 31 1 0 0 0 0 + 15 16 1 0 0 0 0 + 31 32 2 0 0 0 0 + 32 22 1 0 0 0 0 + 9 10 1 0 0 0 0 + 30 33 1 0 0 0 0 + 16 17 1 0 0 0 0 + 33 34 1 0 0 0 0 + 34 35 1 0 0 0 0 + 17 18 1 0 0 0 0 + 34 36 2 0 0 0 0 + 4 5 1 0 0 0 0 + 35 37 2 0 0 0 0 + 18 19 1 0 0 0 0 + 37 38 1 0 0 0 0 + 2 3 1 0 0 0 0 + 38 39 2 0 0 0 0 + 19 20 1 0 0 0 0 + 39 40 1 0 0 0 0 + 5 6 1 0 0 0 0 + 40 41 2 0 0 0 0 + 41 35 1 0 0 0 0 +M END +> <Name> +Tiprostanide + +> <MolecularFormula> +C33H45NO6S + +> <MolecularWeight> +583.78 + +> <ExactMass> +583.2968 + +> <HeavyAtoms> +41 + +> <Rings> +3 + +> <AromaticRings> +2 + +> <MolecularVolume> +579.07 + +> <RotatableBonds> +18 + +> <HydrogenBondDonors> +3 + +> <HydrogenBondAcceptors> +7 + +> <SLogP> +7.71 + +> <SMR> +166.33 + +> <TPSA> +112.93 + +> <Fsp3Carbons> +0.55 + +> <Sp3Carbons> +18 + +> <MolecularComplexity> +63 + +$$$$ +Oxitropium + NPC 12051113412D + + 24 27 0 0 1 0 999 V2000 + 0.3051 1.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 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 C 0 0 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 + 1.9893 -0.5417 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 + 1.6113 -0.9304 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 + 0.1197 -1.6427 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.8432 -2.0391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8248 -1.2143 0.0000 C 0 0 1 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 2 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 + 3 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 5 6 1 1 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 1 6 0 0 0 + 3 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 6 0 0 0 + 12 11 1 6 0 0 0 + 5 12 1 0 0 0 0 + 10 12 1 0 0 0 0 + 7 13 1 6 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 16 19 1 6 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 2 0 0 0 0 + 19 24 1 0 0 0 0 +M CHG 1 3 1 +M END +> <Name> +Oxitropium + +> <MolecularFormula> +C19H26NO4+ + +> <MolecularWeight> +332.41 + +> <ExactMass> +332.1862 + +> <HeavyAtoms> +24 + +> <Rings> +4 + +> <AromaticRings> +1 + +> <MolecularVolume> +313.84 + +> <RotatableBonds> +6 + +> <HydrogenBondDonors> +1 + +> <HydrogenBondAcceptors> +5 + +> <SLogP> +3.45 + +> <SMR> +91.89 + +> <TPSA> +59.06 + +> <Fsp3Carbons> +0.63 + +> <Sp3Carbons> +12 + +> <MolecularComplexity> +69 + +$$$$ +Buprenorphine + NPC 12051113412D + + 37 43 0 0 0 0 999 V2000 + 6.4571 -11.0987 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 6.8731 -10.3889 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 6.8541 -11.8057 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 5.6113 -11.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0138 -10.2910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4299 -9.6764 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 7.6918 -10.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4415 -10.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6836 -11.8057 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 6.0845 -12.4013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2387 -11.8493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2333 -10.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8289 -8.7735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0881 -8.7925 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0 + 5.6032 -9.7063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0970 -11.0959 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 7.2892 -11.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3545 -12.3877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3984 -11.8874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3712 -10.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7325 -8.9503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6789 -11.4821 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 7.8658 -12.7956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9551 -11.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0422 -12.3197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5702 -8.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9944 -10.7941 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 9.3887 -11.4522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3798 -12.2436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2310 -8.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4540 -8.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5756 -10.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3397 -10.2284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6117 -10.7941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0309 -12.2299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1886 -9.7063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3009 -10.6364 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 + 2 8 1 6 0 0 0 + 3 9 1 0 0 0 0 + 3 10 1 6 0 0 0 + 4 11 1 0 0 0 0 + 4 12 2 0 0 0 0 + 5 13 1 0 0 0 0 + 6 14 1 1 0 0 0 + 6 15 1 0 0 0 0 + 7 16 1 0 0 0 0 + 8 17 1 0 0 0 0 + 9 18 1 1 0 0 0 + 11 19 2 0 0 0 0 + 12 20 1 0 0 0 0 + 14 21 1 0 0 0 0 + 22 16 1 6 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 + 22 27 1 1 0 0 0 + 22 28 1 6 0 0 0 + 22 29 1 1 0 0 0 + 26 30 1 0 0 0 0 + 26 31 1 0 0 0 0 + 27 32 1 0 0 0 0 + 27 33 1 0 0 0 0 + 27 34 1 0 0 0 0 + 9 16 1 0 0 0 0 + 9 17 1 6 0 0 0 + 10 11 1 0 0 0 0 + 12 15 1 0 0 0 0 + 14 13 1 1 0 0 0 + 20 24 2 0 0 0 0 + 30 31 1 0 0 0 0 + 3 35 1 1 0 0 0 + 6 36 1 6 0 0 0 + 16 37 1 1 0 0 0 +M END +> <Name> +Buprenorphine + +> <MolecularFormula> +C29H41NO4 + +> <MolecularWeight> +467.64 + +> <ExactMass> +467.3036 + +> <HeavyAtoms> +34 + +> <Rings> +8 + +> <AromaticRings> +1 + +> <MolecularVolume> +447.28 + +> <RotatableBonds> +5 + +> <HydrogenBondDonors> +2 + +> <HydrogenBondAcceptors> +5 + +> <SLogP> +6.13 + +> <SMR> +133.23 + +> <TPSA> +64.23 + +> <Fsp3Carbons> +0.79 + +> <Sp3Carbons> +23 + +> <MolecularComplexity> +65 + +$$$$ +Stenbolone + NPC 12051113412D + + 26 29 0 0 1 0 999 V2000 + 1.6632 -0.0851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3729 -0.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1549 -0.0703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9195 -0.5357 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.9258 0.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9129 -1.3950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.9154 -2.0549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6571 -1.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3979 -1.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3847 -0.5300 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.3156 0.2894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0991 -0.1176 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 6.1532 -0.8366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8797 -0.3689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3612 0.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8797 0.9589 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 7.1360 1.7430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0991 0.7074 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 6.0991 1.5324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3847 1.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6702 0.7074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6702 -0.1176 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.6615 -0.8855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1412 -1.8484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3659 -1.4009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6500 -1.8107 0.0000 O 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 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 6 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 1 0 0 0 + 10 12 1 0 0 0 0 + 12 13 1 6 0 0 0 + 12 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 1 0 0 0 + 16 18 1 0 0 0 0 + 12 18 1 0 0 0 0 + 18 19 1 1 0 0 0 + 18 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 + 4 22 1 0 0 0 0 + 10 22 1 0 0 0 0 + 6 24 1 0 0 0 0 + 24 25 1 0 0 0 0 + 2 25 1 0 0 0 0 + 25 26 2 0 0 0 0 +M END +> <Name> +Stenbolone + +> <MolecularFormula> +C20H30O2 + +> <MolecularWeight> +302.45 + +> <ExactMass> +302.2246 + +> <HeavyAtoms> +22 + +> <Rings> +4 + +> <AromaticRings> +0 + +> <MolecularVolume> +317.42 + +> <RotatableBonds> +0 + +> <HydrogenBondDonors> +1 + +> <HydrogenBondAcceptors> +2 + +> <SLogP> +4.41 + +> <SMR> +87.78 + +> <TPSA> +37.30 + +> <Fsp3Carbons> +0.85 + +> <Sp3Carbons> +17 + +> <MolecularComplexity> +40 + +$$$$ +Moctamide + NPC 12051113412D + + 35 36 0 0 0 0 999 V2000 + -2.5387 -6.5678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8247 -6.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1065 -6.5728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3930 -6.9896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3972 -7.8176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1208 -8.2269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8313 -7.8077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3131 -8.2337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0271 -7.8245 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.7411 -8.2378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4551 -7.8287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1691 -8.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8830 -7.8329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5970 -8.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3110 -7.8370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0250 -8.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7389 -7.8412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4529 -8.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0229 -6.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3025 -6.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2980 -5.7640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0124 -5.3463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7329 -5.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7339 -6.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4509 -7.0020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1669 -7.8412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9936 -7.8412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7076 -8.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4216 -7.8454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2483 -7.8454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9622 -8.2629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6762 -7.8495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3902 -8.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1042 -7.8537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.8181 -8.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17 18 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 19 1 1 0 0 0 + 4 5 2 0 0 0 0 + 19 20 2 0 0 0 0 + 9 10 1 0 0 0 0 + 20 21 1 0 0 0 0 + 2 3 2 0 0 0 0 + 21 22 2 0 0 0 0 + 10 11 1 0 0 0 0 + 22 23 1 0 0 0 0 + 5 6 1 0 0 0 0 + 23 24 2 0 0 0 0 + 24 19 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 25 2 0 0 0 0 + 1 2 1 0 0 0 0 + 18 26 1 0 0 0 0 + 12 13 1 0 0 0 0 + 26 27 2 0 0 0 0 + 6 7 2 0 0 0 0 + 27 28 1 0 0 0 0 + 13 14 1 0 0 0 0 + 28 29 1 0 0 0 0 + 7 2 1 0 0 0 0 + 29 30 2 0 0 0 0 + 14 15 1 0 0 0 0 + 30 31 1 0 0 0 0 + 3 4 1 0 0 0 0 + 31 32 1 0 0 0 0 + 15 16 1 0 0 0 0 + 32 33 1 0 0 0 0 + 5 8 1 0 0 0 0 + 33 34 1 0 0 0 0 + 16 17 1 0 0 0 0 + 34 35 1 0 0 0 0 +M END +> <Name> +Moctamide + +> <MolecularFormula> +C33H47NO + +> <MolecularWeight> +473.73 + +> <ExactMass> +473.3658 + +> <HeavyAtoms> +35 + +> <Rings> +2 + +> <AromaticRings> +2 + +> <MolecularVolume> +528.97 + +> <RotatableBonds> +18 + +> <HydrogenBondDonors> +1 + +> <HydrogenBondAcceptors> +2 + +> <SLogP> +9.21 + +> <SMR> +151.57 + +> <TPSA> +29.10 + +> <Fsp3Carbons> +0.48 + +> <Sp3Carbons> +16 + +> <MolecularComplexity> +45 + +$$$$ +Niguldipine + NPC 12051113412D + + 45 49 0 0 0 0 999 V2000 + -4.9931 -1.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2840 -1.2540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2945 -0.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0142 -0.0257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5854 -0.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5959 0.8175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3156 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8868 1.2391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1671 0.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4580 1.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1566 0.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8657 -0.4108 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.8551 -1.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1354 -1.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1249 -2.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8340 -2.8856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5537 -2.4822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5643 -1.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2629 -2.9039 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 + -4.9825 -2.5005 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 + -4.2523 -3.7288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4369 -0.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4263 -1.2174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7277 0.0291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0080 -0.3742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7011 0.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4208 -0.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1299 0.0657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1194 0.8906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8285 1.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5482 0.9089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5587 0.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8496 -0.3376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3715 0.8565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8286 1.5433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6519 1.4908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0182 0.7516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5611 0.0648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7378 0.1172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8954 1.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4209 2.3322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7681 3.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5898 3.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0643 2.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7171 1.7308 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 + 5 6 2 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 + 9 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 5 12 1 0 0 0 0 + 12 13 1 1 0 0 0 + 13 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 + 13 18 2 0 0 0 0 + 17 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 21 2 0 0 0 0 + 11 22 1 0 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 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 33 1 0 0 0 0 + 28 33 1 0 0 0 0 + 31 34 1 0 0 0 0 + 34 35 1 0 0 0 0 + 35 36 2 0 0 0 0 + 36 37 1 0 0 0 0 + 37 38 2 0 0 0 0 + 38 39 1 0 0 0 0 + 34 39 2 0 0 0 0 + 31 40 1 0 0 0 0 + 40 41 1 0 0 0 0 + 41 42 2 0 0 0 0 + 42 43 1 0 0 0 0 + 43 44 2 0 0 0 0 + 44 45 1 0 0 0 0 + 40 45 2 0 0 0 0 +M CHG 2 19 1 20 -1 +M END +> <Name> +Niguldipine + +> <MolecularFormula> +C36H39N3O6 + +> <MolecularWeight> +609.71 + +> <ExactMass> +609.2839 + +> <HeavyAtoms> +45 + +> <Rings> +5 + +> <AromaticRings> +3 + +> <MolecularVolume> +585.64 + +> <RotatableBonds> +12 + +> <HydrogenBondDonors> +1 + +> <HydrogenBondAcceptors> +9 + +> <SLogP> +7.16 + +> <SMR> +173.26 + +> <TPSA> +111.01 + +> <Fsp3Carbons> +0.33 + +> <Sp3Carbons> +12 + +> <MolecularComplexity> +67 + +$$$$ +Nalfurafine + NPC 12051113412D + + 36 42 0 0 0 0 999 V2000 + -1.2145 -2.6814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6168 -3.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1906 -4.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3621 -4.0998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3904 -2.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0403 -3.3665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8220 -1.9206 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.0027 -1.9411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2528 -2.6222 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.8564 -3.3418 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.2790 -4.0410 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.0998 -4.0268 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.4962 -3.3072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0718 -2.6019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4926 -4.5663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2271 -1.2021 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0 + 2.0243 -1.4150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9326 -2.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4257 -2.6213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6839 -4.6081 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0 + 1.3717 -4.8519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4400 -0.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2372 -0.1836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0362 -0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8191 0.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7823 -4.6957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6797 -5.4345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3977 -4.1906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9820 -4.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6957 -4.3576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4095 -4.7709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4992 -5.5907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3057 -5.7631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7191 -5.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1678 -4.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3934 -3.3642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6 10 1 0 0 0 0 + 16 17 1 0 0 0 0 + 9 7 1 0 0 0 0 + 17 18 1 0 0 0 0 + 10 18 1 1 0 0 0 + 7 8 1 0 0 0 0 + 9 19 1 1 0 0 0 + 9 10 1 0 0 0 0 + 12 20 1 1 0 0 0 + 4 6 1 0 0 0 0 + 11 21 1 1 0 0 0 + 5 1 1 0 0 0 0 + 16 22 1 0 0 0 0 + 5 6 2 0 0 0 0 + 22 23 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 1 0 0 0 0 + 23 25 1 0 0 0 0 + 2 3 1 0 0 0 0 + 1 2 2 0 0 0 0 + 3 26 1 0 0 0 0 + 9 14 1 0 0 0 0 + 20 27 1 0 0 0 0 + 10 11 1 0 0 0 0 + 20 28 1 0 0 0 0 + 11 12 1 0 0 0 0 + 28 29 1 0 0 0 0 + 12 13 1 0 0 0 0 + 29 30 2 0 0 0 0 + 13 14 1 0 0 0 0 + 30 31 1 0 0 0 0 + 31 32 2 0 0 0 0 + 3 4 2 0 0 0 0 + 4 15 1 0 0 0 0 + 11 15 1 0 0 0 0 + 5 8 1 0 0 0 0 + 32 33 1 0 0 0 0 + 33 34 1 0 0 0 0 + 34 35 2 0 0 0 0 + 35 31 1 0 0 0 0 + 7 16 1 1 0 0 0 + 28 36 2 0 0 0 0 +M END +> <Name> +Nalfurafine + +> <MolecularFormula> +C28H32N2O5 + +> <MolecularWeight> +476.56 + +> <ExactMass> +476.2311 + +> <HeavyAtoms> +35 + +> <Rings> +7 + +> <AromaticRings> +2 + +> <MolecularVolume> +432.11 + +> <RotatableBonds> +5 + +> <HydrogenBondDonors> +2 + +> <HydrogenBondAcceptors> +7 + +> <SLogP> +4.80 + +> <SMR> +132.12 + +> <TPSA> +88.45 + +> <Fsp3Carbons> +0.54 + +> <Sp3Carbons> +15 + +> <MolecularComplexity> +70 + +$$$$ +Detorubicin + NPC 12051113412D + + 48 52 0 0 0 0 999 V2000 + -3.8929 -4.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1367 -3.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5760 -2.7336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8198 -1.9454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6243 -1.7625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1850 -2.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9894 -2.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2592 -1.3402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5030 -0.5520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4547 -1.5231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8941 -0.9179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0896 -1.1008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8458 -1.8890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5289 -0.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3334 -0.6786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5289 0.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1855 0.7419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1855 1.5669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5289 1.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5289 2.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2434 3.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2434 4.0419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9579 2.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6724 3.2169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9579 1.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6724 1.5669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2434 1.5669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9000 0.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9000 -0.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1855 -0.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6145 -0.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6145 -1.7331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3289 -0.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3289 0.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6145 0.7419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6145 1.5669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0434 0.7419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0434 1.5669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7579 0.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4724 0.7419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4724 1.5669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7579 1.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1868 0.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1868 -0.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4724 -0.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7579 -0.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0434 -0.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0434 -1.7331 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 + 4 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 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 + 14 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 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 + 23 25 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 27 1 0 0 0 0 + 19 27 1 0 0 0 0 + 17 28 1 0 0 0 0 + 28 29 2 0 0 0 0 + 29 30 1 0 0 0 0 + 14 30 1 0 0 0 0 + 29 31 1 0 0 0 0 + 31 32 2 0 0 0 0 + 31 33 1 0 0 0 0 + 33 34 2 0 0 0 0 + 34 35 1 0 0 0 0 + 28 35 1 0 0 0 0 + 35 36 2 0 0 0 0 + 34 37 1 0 0 0 0 + 37 38 1 0 0 0 0 + 37 39 2 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 + 40 43 2 0 0 0 0 + 43 44 1 0 0 0 0 + 44 45 2 0 0 0 0 + 45 46 1 0 0 0 0 + 39 46 1 0 0 0 0 + 46 47 2 0 0 0 0 + 33 47 1 0 0 0 0 + 47 48 1 0 0 0 0 +M END +> <Name> +Detorubicin + +> <MolecularFormula> +C33H39NO14 + +> <MolecularWeight> +673.66 + +> <ExactMass> +673.2371 + +> <HeavyAtoms> +48 + +> <Rings> +5 + +> <AromaticRings> +1 + +> <MolecularVolume> +614.42 + +> <RotatableBonds> +12 + +> <HydrogenBondDonors> +5 + +> <HydrogenBondAcceptors> +15 + +> <SLogP> +3.89 + +> <SMR> +169.53 + +> <TPSA> +232.67 + +> <Fsp3Carbons> +0.52 + +> <Sp3Carbons> +17 + +> <MolecularComplexity> +65 + +$$$$ +Ropizine + NPC 12051113412D + + 28 31 0 0 0 0 999 V2000 + 0.9876 -0.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9876 -1.6002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6997 -2.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4117 -1.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4117 -0.7751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6997 -0.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5767 -2.0252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5779 -2.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8630 -3.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1464 -2.8522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1493 -2.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8648 -1.6124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2961 -1.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4375 -1.6044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2750 -2.0169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1211 -0.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1170 0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8337 -0.7709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8318 0.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8280 1.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1108 2.1151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3959 1.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4033 0.8716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8300 -1.5954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5417 -2.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2562 -1.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2545 -0.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5423 -0.3605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11 14 1 0 0 0 0 + 1 2 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 2 1 0 0 0 0 + 7 8 2 0 0 0 0 + 5 16 1 0 0 0 0 + 1 6 1 0 0 0 0 + 16 17 1 0 0 0 0 + 8 9 1 0 0 0 0 + 16 18 1 0 0 0 0 + 2 3 1 0 0 0 0 + 17 19 2 0 0 0 0 + 9 10 2 0 0 0 0 + 19 20 1 0 0 0 0 + 3 4 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 + 4 5 1 0 0 0 0 + 22 23 2 0 0 0 0 + 23 17 1 0 0 0 0 + 11 12 2 0 0 0 0 + 18 24 2 0 0 0 0 + 12 7 1 0 0 0 0 + 24 25 1 0 0 0 0 + 5 6 1 0 0 0 0 + 25 26 2 0 0 0 0 + 7 13 1 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 2 0 0 0 0 + 28 18 1 0 0 0 0 +M END +> <Name> +Ropizine + +> <MolecularFormula> +C24H26N4 + +> <MolecularWeight> +370.49 + +> <ExactMass> +370.2157 + +> <HeavyAtoms> +28 + +> <Rings> +4 + +> <AromaticRings> +3 + +> <MolecularVolume> +359.22 + +> <RotatableBonds> +5 + +> <HydrogenBondDonors> +0 + +> <HydrogenBondAcceptors> +4 + +> <SLogP> +5.27 + +> <SMR> +116.40 + +> <TPSA> +31.73 + +> <Fsp3Carbons> +0.25 + +> <Sp3Carbons> +6 + +> <MolecularComplexity> +48 + +$$$$ +Sildenafil + NPC 12051113412D + + 33 36 0 0 0 0 999 V2000 + 4.2577 -1.9360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0027 -1.1514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1958 -0.9799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9408 -0.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4258 0.4722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9408 1.1396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1958 1.9242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1562 0.8847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1562 0.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4417 -0.3528 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7273 0.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7273 0.8847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4417 1.2972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4417 2.1222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0128 -0.3528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7017 0.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4161 -0.3528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4161 -1.1778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7017 -1.5903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0128 -1.1778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7273 -1.5903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7273 -2.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4417 -2.8278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1306 0.0597 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5431 -0.6548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7181 0.7741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8451 0.4722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8451 1.2972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5596 1.7097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2740 1.2972 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9885 1.7097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2740 0.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5596 0.0597 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 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 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 8 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 11 15 1 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 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 15 20 2 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 + 17 24 1 0 0 0 0 + 24 25 2 0 0 0 0 + 24 26 2 0 0 0 0 + 24 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 + 30 32 1 0 0 0 0 + 32 33 1 0 0 0 0 + 27 33 1 0 0 0 0 +M END +> <Name> +Sildenafil + +> <MolecularFormula> +C22H30N6O4S + +> <MolecularWeight> +474.58 + +> <ExactMass> +474.2049 + +> <HeavyAtoms> +33 + +> <Rings> +4 + +> <AromaticRings> +3 + +> <MolecularVolume> +408.21 + +> <RotatableBonds> +6 + +> <HydrogenBondDonors> +1 + +> <HydrogenBondAcceptors> +10 + +> <SLogP> +4.86 + +> <SMR> +128.52 + +> <TPSA> +113.42 + +> <Fsp3Carbons> +0.50 + +> <Sp3Carbons> +11 + +> <MolecularComplexity> +95 + +$$$$ +Carumonam + NPC 12051113412D + + 30 31 0 0 1 0 999 V2000 + 2.3472 2.1676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0617 1.7551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7762 2.1676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0617 0.9301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7762 0.5176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7762 -0.3074 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.3595 -0.8908 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 5.1845 -0.8908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5970 -0.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1845 0.5381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4220 -0.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8345 0.5381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4220 1.2526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5970 1.2526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1845 1.9671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5970 2.6815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3595 1.9671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8345 -0.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6550 -0.9770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8265 -1.7840 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1121 -2.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0258 -3.0170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4990 -1.6445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7762 -1.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7762 -2.2992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1928 -0.8908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3678 -0.8908 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5428 -0.8908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3678 -0.0658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3678 -1.7158 0.0000 O 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 + 6 5 1 6 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 6 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 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 1 0 0 0 0 + 15 17 2 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 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 23 2 0 0 0 0 + 18 23 1 0 0 0 0 + 7 24 1 0 0 0 0 + 24 25 2 0 0 0 0 + 24 26 1 0 0 0 0 + 6 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 + 27 30 2 0 0 0 0 +M END +> <Name> +Carumonam + +> <MolecularFormula> +C12H14N6O10S2 + +> <MolecularWeight> +466.40 + +> <ExactMass> +466.0213 + +> <HeavyAtoms> +30 + +> <Rings> +2 + +> <AromaticRings> +1 + +> <MolecularVolume> +352.98 + +> <RotatableBonds> +10 + +> <HydrogenBondDonors> +5 + +> <HydrogenBondAcceptors> +16 + +> <SLogP> +-0.48 + +> <SMR> +98.21 + +> <TPSA> +253.90 + +> <Fsp3Carbons> +0.33 + +> <Sp3Carbons> +4 + +> <MolecularComplexity> +84 + +$$$$ +Oxametacin + NPC 12051113412D + + 26 28 0 0 0 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 + 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 + -0.1435 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3984 2.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2054 3.1465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1536 3.5881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1014 4.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4507 4.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2577 4.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8097 5.4274 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5126 4.0297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9606 3.4166 0.0000 C 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 + -1.4534 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1435 0.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3984 0.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1536 -0.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1014 -1.3268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9606 -0.3707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5126 -0.9838 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 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 + 3 8 1 0 0 0 0 + 6 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 2 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 2 0 0 0 0 + 12 18 1 0 0 0 0 + 9 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 21 2 0 0 0 0 + 5 21 1 0 0 0 0 + 21 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 +M END +> <Name> +Oxametacin + +> <MolecularFormula> +C19H17ClN2O4 + +> <MolecularWeight> +372.80 + +> <ExactMass> +372.0877 + +> <HeavyAtoms> +26 + +> <Rings> +3 + +> <AromaticRings> +3 + +> <MolecularVolume> +316.09 + +> <RotatableBonds> +4 + +> <HydrogenBondDonors> +2 + +> <HydrogenBondAcceptors> +6 + +> <SLogP> +3.52 + +> <SMR> +97.90 + +> <TPSA> +80.56 + +> <Fsp3Carbons> +0.16 + +> <Sp3Carbons> +3 + +> <MolecularComplexity> +73 + +$$$$ +Tenoxicam + NPC 12051113412D + + 22 24 0 0 0 0 999 V2000 + 4.0668 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3523 1.9354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3523 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0668 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0668 -0.1271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7812 1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4957 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2102 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9246 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9246 -0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2102 -0.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4957 -0.1271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6378 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6378 -0.1271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1387 2.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1387 0.8555 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6378 2.3479 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2505 3.0764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0251 3.0764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 7 12 1 0 0 0 0 + 3 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 15 19 1 0 0 0 0 + 16 20 1 0 0 0 0 + 2 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 22 2 0 0 0 0 +M END +> <Name> +Tenoxicam + +> <MolecularFormula> +C13H11N3O4S2 + +> <MolecularWeight> +337.37 + +> <ExactMass> +337.0191 + +> <HeavyAtoms> +22 + +> <Rings> +3 + +> <AromaticRings> +2 + +> <MolecularVolume> +261.28 + +> <RotatableBonds> +2 + +> <HydrogenBondDonors> +2 + +> <HydrogenBondAcceptors> +7 + +> <SLogP> +2.72 + +> <SMR> +81.73 + +> <TPSA> +99.60 + +> <Fsp3Carbons> +0.08 + +> <Sp3Carbons> +1 + +> <MolecularComplexity> +83 + +$$$$ +Clofarabine + NPC 12051113412D + + 20 22 0 0 1 0 999 V2000 + 1.1006 -2.7163 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1006 -1.8913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8150 -1.4788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8150 -0.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5295 -0.2413 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1006 -0.2413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3861 -0.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3985 -0.3989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8835 -1.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3985 -1.7337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3861 -1.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6535 0.3858 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.1686 1.0532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6535 1.7206 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.3985 2.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4084 2.6768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4381 1.4657 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.1055 1.9506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4381 0.6407 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.1055 0.1558 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 2 11 1 0 0 0 0 + 7 11 2 0 0 0 0 + 8 12 1 0 0 0 0 + 12 13 1 1 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 1 0 0 0 + 15 16 1 0 0 0 0 + 14 17 1 0 0 0 0 + 17 18 1 6 0 0 0 + 17 19 1 0 0 0 0 + 12 19 1 0 0 0 0 + 19 20 1 1 0 0 0 +M END +> <Name> +Clofarabine + +> <MolecularFormula> +C10H11ClFN5O3 + +> <MolecularWeight> +303.68 + +> <ExactMass> +303.0534 + +> <HeavyAtoms> +20 + +> <Rings> +3 + +> <AromaticRings> +2 + +> <MolecularVolume> +214.77 + +> <RotatableBonds> +2 + +> <HydrogenBondDonors> +3 + +> <HydrogenBondAcceptors> +8 + +> <SLogP> +0.79 + +> <SMR> +68.67 + +> <TPSA> +121.38 + +> <Fsp3Carbons> +0.50 + +> <Sp3Carbons> +5 + +> <MolecularComplexity> +71 + +$$$$ +Clindamycin + NPC 12051113412D + + 33 34 0 0 0 0 999 V2000 + -4.8862 -0.2832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6313 -1.0677 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.8062 -1.0677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5513 -0.2832 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -5.1162 -1.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7806 -2.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2655 -3.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2188 1.0268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7667 -0.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0414 -2.1149 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.6730 -1.7024 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.6730 -0.8774 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.1974 0.4816 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.4128 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6730 -3.3524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0414 -0.4649 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.2188 0.2018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1536 -0.5803 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5952 0.7787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1721 0.3320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3875 -0.4649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3875 -2.1149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1020 -0.8774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8164 -1.2899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8165 -2.1149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0414 -2.9399 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7559 -1.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1020 -1.7024 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8105 1.0337 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3690 -0.3253 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.7559 -0.8774 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.9523 0.2580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7559 -0.0524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 17 1 1 0 0 0 0 + 17 4 1 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 + 2 5 1 1 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 17 8 1 0 0 0 0 + 4 9 1 6 0 0 0 + 9 19 2 0 0 0 0 + 9 18 1 0 0 0 0 + 18 30 1 0 0 0 0 + 30 13 1 0 0 0 0 + 30 31 1 0 0 0 0 + 16 31 1 0 0 0 0 + 31 27 1 0 0 0 0 + 16 12 1 0 0 0 0 + 27 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 29 1 1 0 0 0 + 10 26 1 1 0 0 0 + 26 15 1 0 0 0 0 + 11 22 1 1 0 0 0 + 22 28 1 0 0 0 0 + 28 25 1 0 0 0 0 + 28 23 1 0 0 0 0 + 28 24 2 0 0 0 0 + 12 21 1 6 0 0 0 + 16 20 1 6 0 0 0 + 30 32 1 1 0 0 0 + 31 33 1 1 0 0 0 +M END +> <Name> +Clindamycin + +> <MolecularFormula> +C18H34ClN2O8PS + +> <MolecularWeight> +504.96 + +> <ExactMass> +504.1462 + +> <HeavyAtoms> +31 + +> <Rings> +2 + +> <AromaticRings> +0 + +> <MolecularVolume> +438.47 + +> <RotatableBonds> +9 + +> <HydrogenBondDonors> +5 + +> <HydrogenBondAcceptors> +10 + +> <SLogP> +3.42 + +> <SMR> +122.10 + +> <TPSA> +150.86 + +> <Fsp3Carbons> +0.94 + +> <Sp3Carbons> +17 + +> <MolecularComplexity> +79 + +$$$$ +Ranitidine + NPC 12051113412D + + 21 21 0 0 0 0 999 V2000 + -3.2755 -1.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6097 -0.8248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6986 -0.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4534 0.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1193 -0.1587 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 + -4.0303 -0.9789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8740 0.1743 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 + -2.0328 0.4825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2780 0.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6122 0.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1426 0.3035 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8084 0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5632 0.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7374 -0.3488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5582 -0.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8912 0.3225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6976 0.4967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2517 -0.1145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9993 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0581 0.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2763 0.8725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 7 1 0 0 0 0 + 3 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 20 1 0 0 0 0 + 16 21 1 0 0 0 0 + 13 21 1 0 0 0 0 +M CHG 2 5 1 7 -1 +M END +> <Name> +Ranitidine + +> <MolecularFormula> +C13H22N4O3S + +> <MolecularWeight> +314.40 + +> <ExactMass> +314.1413 + +> <HeavyAtoms> +21 + +> <Rings> +1 + +> <AromaticRings> +1 + +> <MolecularVolume> +288.52 + +> <RotatableBonds> +10 + +> <HydrogenBondDonors> +2 + +> <HydrogenBondAcceptors> +7 + +> <SLogP> +2.03 + +> <SMR> +85.38 + +> <TPSA> +83.58 + +> <Fsp3Carbons> +0.54 + +> <Sp3Carbons> +7 + +> <MolecularComplexity> +69 + +$$$$ +Tinofedrine + NPC 12051113412D + + 24 26 0 0 0 0 999 V2000 + 5.2112 -0.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7946 -0.7739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5915 -0.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8050 0.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2217 0.8199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4247 0.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4143 -0.4041 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.8309 0.1793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2008 -1.2009 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.7528 -1.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3938 -1.3725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8418 -0.7594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0348 -0.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4828 -0.3178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0627 0.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6758 -0.4893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3402 -1.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4803 -1.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6518 -0.3498 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4665 0.7747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6963 0.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1771 1.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6265 1.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4233 1.5986 0.0000 S 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 + 7 8 1 6 0 0 0 + 1 7 1 0 0 0 0 + 9 10 1 6 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 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 + 15 19 1 0 0 0 0 + 14 16 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 + 23 24 1 0 0 0 0 + 20 24 1 0 0 0 0 + 14 21 1 0 0 0 0 + 11 12 1 0 0 0 0 + 9 11 1 0 0 0 0 + 7 9 1 0 0 0 0 +M END +> <Name> +Tinofedrine + +> <MolecularFormula> +C20H21NOS2 + +> <MolecularWeight> +355.52 + +> <ExactMass> +355.1065 + +> <HeavyAtoms> +24 + +> <Rings> +3 + +> <AromaticRings> +3 + +> <MolecularVolume> +320.47 + +> <RotatableBonds> +7 + +> <HydrogenBondDonors> +2 + +> <HydrogenBondAcceptors> +2 + +> <SLogP> +5.52 + +> <SMR> +105.59 + +> <TPSA> +32.26 + +> <Fsp3Carbons> +0.20 + +> <Sp3Carbons> +4 + +> <MolecularComplexity> +48 + +$$$$ +Isospaglumic acid + NPC 12051113412D + + 21 20 0 0 1 0 999 V2000 + -2.5333 0.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1043 0.7572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3331 1.5499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3034 0.5591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0746 -0.2335 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.6466 -0.8280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4475 -0.6299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6763 0.1628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0195 -1.2243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2738 -0.4317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0449 -1.2243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2983 0.1628 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0991 -0.0354 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.6712 0.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4720 0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0440 0.9554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8152 1.7480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8449 0.7572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3279 -0.8280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7559 -1.4225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1288 -1.0262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 4 1 0 0 0 0 + 5 4 1 6 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 2 0 0 0 0 + 5 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 12 1 0 0 0 0 + 13 12 1 1 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 18 2 0 0 0 0 + 13 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 21 2 0 0 0 0 +M END +> <Name> +Isospaglumic acid + +> <MolecularFormula> +C11H16N2O8 + +> <MolecularWeight> +304.25 + +> <ExactMass> +304.0907 + +> <HeavyAtoms> +21 + +> <Rings> +0 + +> <AromaticRings> +0 + +> <MolecularVolume> +277.98 + +> <RotatableBonds> +9 + +> <HydrogenBondDonors> +5 + +> <HydrogenBondAcceptors> +10 + +> <SLogP> +-1.03 + +> <SMR> +67.32 + +> <TPSA> +170.10 + +> <Fsp3Carbons> +0.55 + +> <Sp3Carbons> +6 + +> <MolecularComplexity> +41 + +$$$$ +Anagestone acetate + NPC 12051113412D + + 27 30 0 0 0 0 999 V2000 + -0.8930 -2.0226 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.1898 -1.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2117 -0.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4916 -0.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2827 -0.5693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7497 0.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2473 0.7651 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.4697 0.4894 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.3891 1.3105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2555 0.8828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9588 0.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9369 -0.3732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6401 -0.8045 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.6620 0.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3653 -0.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0686 -0.8425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0467 -1.6672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3215 -2.0606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6182 -1.6293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9618 1.1776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6762 0.7651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3907 1.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6762 -0.0599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2473 1.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5328 2.0026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9618 2.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8710 -2.8473 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 + 7 8 1 0 0 0 0 + 4 8 1 0 0 0 0 + 8 9 1 1 0 0 0 + 8 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 3 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 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 1 19 1 0 0 0 0 + 13 19 1 0 0 0 0 + 7 20 1 6 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 23 2 0 0 0 0 + 7 24 1 1 0 0 0 + 24 25 2 0 0 0 0 + 24 26 1 0 0 0 0 + 1 27 1 6 0 0 0 +M END +> <Name> +Anagestone acetate + +> <MolecularFormula> +C24H36O3 + +> <MolecularWeight> +372.54 + +> <ExactMass> +372.2664 + +> <HeavyAtoms> +27 + +> <Rings> +4 + +> <AromaticRings> +0 + +> <MolecularVolume> +392.77 + +> <RotatableBonds> +3 + +> <HydrogenBondDonors> +0 + +> <HydrogenBondAcceptors> +3 + +> <SLogP> +5.76 + +> <SMR> +106.56 + +> <TPSA> +43.37 + +> <Fsp3Carbons> +0.83 + +> <Sp3Carbons> +20 + +> <MolecularComplexity> +38 + +$$$$ +Darunavir + NPC 12051113412D + + 38 41 0 0 1 0 999 V2000 + 1.4560 -3.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6490 -3.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0970 -3.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3941 -2.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9461 -1.7016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6912 -0.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1158 -0.7454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.6678 -1.3585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3707 0.0392 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.1813 0.6523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0736 1.4369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4784 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2235 2.8346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5835 3.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1355 2.3931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8806 1.6084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1777 0.2107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4326 0.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6480 1.2503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2396 1.1669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4946 1.9515 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.0096 2.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4946 3.2864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2792 3.0314 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.0638 3.2864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5487 2.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0638 1.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2792 2.2064 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.7531 -1.8731 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9246 -1.0661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5816 -2.6801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5601 -2.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8150 -2.8293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6220 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1740 -2.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9810 -2.5592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9191 -1.6031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1121 -1.4315 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 1 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 1 0 0 0 0 + 12 13 2 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 + 11 16 2 0 0 0 0 + 9 17 1 1 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 20 1 0 0 0 0 + 21 20 1 6 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 24 23 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 + 28 27 1 6 0 0 0 + 21 28 1 0 0 0 0 + 24 28 1 0 0 0 0 + 5 29 1 0 0 0 0 + 29 30 2 0 0 0 0 + 29 31 2 0 0 0 0 + 29 32 1 0 0 0 0 + 32 33 1 0 0 0 0 + 33 34 2 0 0 0 0 + 34 35 1 0 0 0 0 + 35 36 1 0 0 0 0 + 35 37 2 0 0 0 0 + 37 38 1 0 0 0 0 + 32 38 2 0 0 0 0 +M END +> <Name> +Darunavir + +> <MolecularFormula> +C27H37N3O7S + +> <MolecularWeight> +547.66 + +> <ExactMass> +547.2352 + +> <HeavyAtoms> +38 + +> <Rings> +4 + +> <AromaticRings> +2 + +> <MolecularVolume> +498.98 + +> <RotatableBonds> +12 + +> <HydrogenBondDonors> +3 + +> <HydrogenBondAcceptors> +10 + +> <SLogP> +5.74 + +> <SMR> +145.65 + +> <TPSA> +144.56 + +> <Fsp3Carbons> +0.52 + +> <Sp3Carbons> +14 + +> <MolecularComplexity> +90 + +$$$$ +Ciprostene + NPC 12051113412D + + 30 31 0 0 0 0 999 V2000 + 7.9685 1.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2540 0.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5395 1.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8251 0.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1106 1.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9685 1.9844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6830 0.7469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6424 1.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3961 0.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3098 -0.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5029 -0.2451 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.9509 -0.8582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1972 -0.5227 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.2834 0.2979 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.0904 0.4694 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.9154 -0.9596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6703 0.8499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8857 0.5949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2726 1.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5243 0.9334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1077 1.5168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8942 2.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4776 2.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2640 3.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4861 1.9438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4827 -0.9352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6779 1.1839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1972 -1.3477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4865 0.0844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0591 0.3501 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 + 1 6 2 0 0 0 0 + 1 7 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 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 8 15 1 0 0 0 0 + 11 15 1 0 0 0 0 + 11 16 1 1 0 0 0 + 17 18 2 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 + 19 25 1 6 0 0 0 + 14 17 1 1 0 0 0 + 13 26 1 6 0 0 0 + 5 9 2 0 0 0 0 + 15 27 1 1 0 0 0 + 13 28 1 1 0 0 0 + 14 29 1 6 0 0 0 + 19 30 1 1 0 0 0 +M END +> <Name> +Ciprostene + +> <MolecularFormula> +C22H36O4 + +> <MolecularWeight> +364.52 + +> <ExactMass> +364.2614 + +> <HeavyAtoms> +26 + +> <Rings> +2 + +> <AromaticRings> +0 + +> <MolecularVolume> +391.68 + +> <RotatableBonds> +10 + +> <HydrogenBondDonors> +3 + +> <HydrogenBondAcceptors> +4 + +> <SLogP> +5.03 + +> <SMR> +104.83 + +> <TPSA> +77.76 + +> <Fsp3Carbons> +0.77 + +> <Sp3Carbons> +17 + +> <MolecularComplexity> +40 + +$$$$ +Inogatran + NPC 12051113412D + + 31 32 0 0 0 0 999 V2000 + 1.1667 -3.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1667 -4.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8787 -4.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5907 -4.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5907 -3.4417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8787 -3.0250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.3000 -3.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2958 -2.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0125 -3.4375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.7250 -3.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7208 -2.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4350 -1.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4329 -0.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7181 -0.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0039 -0.9617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0044 -1.7893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0083 -4.2625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7208 -4.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4333 -4.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4292 -3.4333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1458 -4.6708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8708 -2.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5833 -1.7833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1542 -1.7958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4458 -2.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2708 -1.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9792 -2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6958 -1.8208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4042 -2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1208 -1.8333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4083 -3.0625 0.0000 N 0 0 0 0 0 0 0 0 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 + 7 8 2 0 0 0 0 + 9 17 1 1 0 0 0 + 1 6 1 0 0 0 0 + 17 18 1 0 0 0 0 + 7 9 1 0 0 0 0 + 18 19 1 0 0 0 0 + 2 3 1 0 0 0 0 + 19 20 2 0 0 0 0 + 9 10 1 0 0 0 0 + 19 21 1 0 0 0 0 + 3 4 1 0 0 0 0 + 6 22 1 1 0 0 0 + 10 11 1 0 0 0 0 + 22 23 2 0 0 0 0 + 11 12 1 0 0 0 0 + 22 24 1 0 0 0 0 + 4 5 1 0 0 0 0 + 24 25 1 0 0 0 0 + 5 6 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 1 0 0 0 0 + 5 7 1 0 0 0 0 + 27 28 1 0 0 0 0 + 1 2 1 0 0 0 0 + 28 29 1 0 0 0 0 + 11 16 1 0 0 0 0 + 29 30 1 0 0 0 0 + 12 13 1 0 0 0 0 + 29 31 2 0 0 0 0 +M END +> <Name> +Inogatran + +> <MolecularFormula> +C21H38N6O4 + +> <MolecularWeight> +438.56 + +> <ExactMass> +438.2955 + +> <HeavyAtoms> +31 + +> <Rings> +2 + +> <AromaticRings> +0 + +> <MolecularVolume> +437.74 + +> <RotatableBonds> +12 + +> <HydrogenBondDonors> +6 + +> <HydrogenBondAcceptors> +10 + +> <SLogP> +2.08 + +> <SMR> +120.50 + +> <TPSA> +160.64 + +> <Fsp3Carbons> +0.81 + +> <Sp3Carbons> +17 + +> <MolecularComplexity> +60 + +$$$$ +Ouabain + NPC 12051113412D + + 43 48 0 0 0 0 999 V2000 + -0.2327 0.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.4863 0.6113 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.2327 -0.6460 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.9416 0.6113 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.1806 1.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1916 0.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.4863 1.4070 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.4863 -1.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9416 -1.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2327 -1.4695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6605 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4660 1.2785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8234 1.8723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9037 0.6113 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.1916 -0.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1916 1.8307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1563 2.2651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6605 -0.6460 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.9037 1.4070 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.6958 0.3508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9975 -0.2153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3623 -1.0493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6958 1.6813 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.9975 2.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1786 1.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8765 -2.0565 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.9633 2.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4353 -2.7480 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.6857 -2.0668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7410 3.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7694 2.4353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8556 -3.4842 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.6223 -2.7618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0993 -2.7896 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.4460 3.7205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0716 3.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6823 -3.4947 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.4353 -4.1965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9155 -2.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8773 3.4322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0750 -4.2140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4863 -0.2137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1916 1.0125 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 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 + 5 13 1 0 0 0 0 + 6 14 1 0 0 0 0 + 6 15 1 0 0 0 0 + 7 16 1 0 0 0 0 + 7 17 1 6 0 0 0 + 9 18 1 0 0 0 0 + 14 19 1 0 0 0 0 + 14 20 1 0 0 0 0 + 14 21 1 1 0 0 0 + 18 22 1 1 0 0 0 + 19 23 1 0 0 0 0 + 19 24 1 1 0 0 0 + 20 25 1 0 0 0 0 + 26 22 1 1 0 0 0 + 23 27 1 1 0 0 0 + 26 28 1 0 0 0 0 + 26 29 1 0 0 0 0 + 27 30 1 0 0 0 0 + 27 31 2 0 0 0 0 + 28 32 1 0 0 0 0 + 28 33 1 6 0 0 0 + 29 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 + 32 38 1 6 0 0 0 + 34 39 1 6 0 0 0 + 36 40 2 0 0 0 0 + 37 41 1 1 0 0 0 + 8 15 1 0 0 0 0 + 11 18 1 0 0 0 0 + 16 19 1 0 0 0 0 + 23 25 1 0 0 0 0 + 34 37 1 0 0 0 0 + 35 36 1 0 0 0 0 + 2 42 1 6 0 0 0 + 6 43 1 1 0 0 0 +M END +> <Name> +Ouabain + +> <MolecularFormula> +C29H44O12 + +> <MolecularWeight> +584.65 + +> <ExactMass> +584.2833 + +> <HeavyAtoms> +41 + +> <Rings> +6 + +> <AromaticRings> +0 + +> <MolecularVolume> +536.30 + +> <RotatableBonds> +4 + +> <HydrogenBondDonors> +8 + +> <HydrogenBondAcceptors> +12 + +> <SLogP> +1.92 + +> <SMR> +144.70 + +> <TPSA> +210.74 + +> <Fsp3Carbons> +0.90 + +> <Sp3Carbons> +26 + +> <MolecularComplexity> +55 + +$$$$ +Desoxycortone + NPC 12051113412D + + 24 27 0 0 1 0 999 V2000 + 0.8476 1.4194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9064 0.5965 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.1919 1.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5226 0.5965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5226 -0.2285 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.1919 -0.6410 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.1919 -1.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5226 -1.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2371 -1.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9515 -1.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6660 -1.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3805 -1.8785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6660 -0.6410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9515 -0.2285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2371 -0.6410 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.2371 0.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9064 -0.2285 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.6910 -0.4835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1759 0.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6910 0.8514 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.9459 1.6360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3939 2.2491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7529 1.8076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0078 2.5922 0.0000 O 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 + 5 4 1 1 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 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 1 0 0 0 0 + 14 15 1 0 0 0 0 + 5 15 1 0 0 0 0 + 9 15 1 0 0 0 0 + 15 16 1 1 0 0 0 + 6 17 1 0 0 0 0 + 2 17 1 0 0 0 0 + 17 18 1 1 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 2 20 1 0 0 0 0 + 20 21 1 1 0 0 0 + 21 22 2 0 0 0 0 + 21 23 1 0 0 0 0 + 23 24 1 0 0 0 0 +M END +> <Name> +Desoxycortone + +> <MolecularFormula> +C21H30O3 + +> <MolecularWeight> +330.46 + +> <ExactMass> +330.2195 + +> <HeavyAtoms> +24 + +> <Rings> +4 + +> <AromaticRings> +0 + +> <MolecularVolume> +340.87 + +> <RotatableBonds> +2 + +> <HydrogenBondDonors> +1 + +> <HydrogenBondAcceptors> +3 + +> <SLogP> +3.98 + +> <SMR> +92.78 + +> <TPSA> +54.37 + +> <Fsp3Carbons> +0.81 + +> <Sp3Carbons> +17 + +> <MolecularComplexity> +44 + +$$$$ +Hydroxyprogesterone caproate + NPC 12051113412D + + 34 37 0 0 0 0 999 V2000 + 0.7956 0.5384 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.0080 0.2853 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.2737 -0.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6313 0.8398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7956 1.3622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0080 -0.5464 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.7191 0.6911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0080 1.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7956 -0.7915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2259 0.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2009 1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4264 1.8282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7191 -0.9522 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.4304 0.2853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9974 0.5946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0774 -0.5022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4304 -0.5464 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.7191 -1.7839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1380 1.3903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1416 -0.9522 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.4304 -2.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8813 1.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1416 -1.7839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8608 -0.5464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1416 -0.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0582 2.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8608 -2.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5840 -0.9522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8054 2.7523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5840 -1.7839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3113 -2.2019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0080 -1.2818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4425 -1.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7191 -0.1272 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 6 0 0 0 + 1 5 1 1 0 0 0 + 2 6 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 8 1 1 0 0 0 + 3 9 1 0 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 2 0 0 0 0 + 13 17 1 0 0 0 0 + 13 18 1 0 0 0 0 + 15 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 1 0 0 0 0 + 20 24 1 0 0 0 0 + 20 25 1 1 0 0 0 + 22 26 1 0 0 0 0 + 23 27 2 0 0 0 0 + 24 28 1 0 0 0 0 + 26 29 1 0 0 0 0 + 27 30 1 0 0 0 0 + 30 31 2 0 0 0 0 + 6 9 1 0 0 0 0 + 14 17 1 0 0 0 0 + 21 23 1 0 0 0 0 + 28 30 1 0 0 0 0 + 6 32 1 6 0 0 0 + 17 33 1 6 0 0 0 + 13 34 1 1 0 0 0 +M END +> <Name> +Hydroxyprogesterone caproate + +> <MolecularFormula> +C27H40O4 + +> <MolecularWeight> +428.60 + +> <ExactMass> +428.2927 + +> <HeavyAtoms> +31 + +> <Rings> +4 + +> <AromaticRings> +0 + +> <MolecularVolume> +450.82 + +> <RotatableBonds> +7 + +> <HydrogenBondDonors> +0 + +> <HydrogenBondAcceptors> +4 + +> <SLogP> +6.26 + +> <SMR> +120.87 + +> <TPSA> +60.44 + +> <Fsp3Carbons> +0.81 + +> <Sp3Carbons> +22 + +> <MolecularComplexity> +39 + +$$$$ +Triclabendazole + NPC 12051113412D + + 21 23 0 0 0 0 999 V2000 + 3.5136 -0.2624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1011 -0.9769 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2761 -0.9769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7912 -0.3094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0066 -0.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2921 -0.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4223 -0.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1368 -0.1519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1368 0.6731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4223 1.0856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4223 1.9106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1368 2.3231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8513 1.9106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5658 2.3231 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8513 1.0856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5658 0.6731 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4223 -1.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1368 -1.8019 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2921 -1.8019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0066 -1.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7912 -1.6443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 + 9 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 7 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 5 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 3 21 1 0 0 0 0 +M END +> <Name> +Triclabendazole + +> <MolecularFormula> +C14H9Cl3N2OS + +> <MolecularWeight> +359.66 + +> <ExactMass> +357.9501 + +> <HeavyAtoms> +21 + +> <Rings> +3 + +> <AromaticRings> +3 + +> <MolecularVolume> +257.43 + +> <RotatableBonds> +3 + +> <HydrogenBondDonors> +1 + +> <HydrogenBondAcceptors> +3 + +> <SLogP> +5.88 + +> <SMR> +89.35 + +> <TPSA> +37.91 + +> <Fsp3Carbons> +0.07 + +> <Sp3Carbons> +1 + +> <MolecularComplexity> +61 + +$$$$ +Eprosartan + NPC 12051113412D + + 30 32 0 0 0 0 999 V2000 + -4.7391 -3.8584 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5629 -3.8152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7765 -3.0183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0846 -2.5690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4434 -3.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0527 -2.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1818 -3.2624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4467 -3.6370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8634 -3.0536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2379 -2.3185 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4321 -1.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6082 -1.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1589 -0.7620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3351 -0.8052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0395 -1.5403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4098 -2.2322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2337 -2.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8067 -0.6756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8814 -2.1026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8634 -1.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0485 -3.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2471 -3.9529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0620 -4.0819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3576 -4.8521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6361 -1.8642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4330 -2.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0164 -1.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6465 -2.8746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8132 -1.7079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8028 -0.6975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 15 16 1 0 0 0 0 + 3 4 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 12 1 0 0 0 0 + 7 8 1 0 0 0 0 + 11 18 2 0 0 0 0 + 8 9 2 0 0 0 0 + 11 19 1 0 0 0 0 + 9 10 1 0 0 0 0 + 15 20 1 0 0 0 0 + 20 10 1 0 0 0 0 + 10 6 1 0 0 0 0 + 9 21 1 0 0 0 0 + 5 1 1 0 0 0 0 + 21 22 1 0 0 0 0 + 6 7 2 0 0 0 0 + 22 23 1 0 0 0 0 + 11 12 1 0 0 0 0 + 23 24 1 0 0 0 0 + 6 25 1 0 0 0 0 + 12 13 2 0 0 0 0 + 25 26 2 0 0 0 0 + 4 5 2 0 0 0 0 + 26 27 1 0 0 0 0 + 13 14 1 0 0 0 0 + 26 28 1 0 0 0 0 + 2 3 2 0 0 0 0 + 27 29 1 0 0 0 0 + 14 15 2 0 0 0 0 + 27 30 2 0 0 0 0 + 28 5 1 0 0 0 0 +M END +> <Name> +Eprosartan + +> <MolecularFormula> +C23H24N2O4S + +> <MolecularWeight> +424.51 + +> <ExactMass> +424.1457 + +> <HeavyAtoms> +30 + +> <Rings> +3 + +> <AromaticRings> +3 + +> <MolecularVolume> +385.95 + +> <RotatableBonds> +10 + +> <HydrogenBondDonors> +2 + +> <HydrogenBondAcceptors> +6 + +> <SLogP> +4.74 + +> <SMR> +116.98 + +> <TPSA> +92.42 + +> <Fsp3Carbons> +0.26 + +> <Sp3Carbons> +6 + +> <MolecularComplexity> +58 + +$$$$ +Nifurfoline + NPC 12051113412D + + 24 26 0 0 0 0 999 V2000 + 6.2729 -0.4099 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 + 5.5585 -0.8224 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 + 4.8440 -0.4099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5585 -1.6474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2259 -2.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9710 -2.9169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1460 -2.9169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8910 -2.1323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6611 -3.5843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8406 -3.4981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3556 -4.1655 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6106 -4.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9431 -5.4351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9431 -6.2601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2757 -4.9502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4911 -5.2051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8780 -4.6531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0934 -4.9080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5197 -4.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3482 -3.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4364 -3.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0495 -3.8461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5306 -4.1655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0457 -3.4981 0.0000 O 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 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 + 4 8 1 0 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 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 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 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 + 17 22 1 0 0 0 0 + 15 23 1 0 0 0 0 + 11 23 1 0 0 0 0 + 23 24 2 0 0 0 0 +M CHG 2 1 -1 2 1 +M END +> <Name> +Nifurfoline + +> <MolecularFormula> +C13H15N5O6 + +> <MolecularWeight> +337.29 + +> <ExactMass> +337.1022 + +> <HeavyAtoms> +24 + +> <Rings> +3 + +> <AromaticRings> +1 + +> <MolecularVolume> +277.38 + +> <RotatableBonds> +5 + +> <HydrogenBondDonors> +0 + +> <HydrogenBondAcceptors> +11 + +> <SLogP> +1.50 + +> <SMR> +81.61 + +> <TPSA> +123.80 + +> <Fsp3Carbons> +0.46 + +> <Sp3Carbons> +6 + +> <MolecularComplexity> +74 + +$$$$ +Clometocillin + NPC 12051113412D + + 28 30 0 0 0 0 999 V2000 + 8.9237 -3.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4388 -2.7784 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 7.6542 -3.8583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 7.6542 -3.0334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8292 -3.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8292 -3.8583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 6.2459 -2.4499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7274 -3.2592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6759 -3.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6636 -1.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0884 -1.3930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4634 -1.7822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6569 -4.6592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2458 -4.4416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5250 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8083 -4.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0917 -4.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5276 -3.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8065 -5.2583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3875 -5.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0934 -3.1928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3775 -2.7804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6610 -3.1949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6647 -4.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3811 -4.4347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9454 -2.7843 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9523 -4.4420 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4388 -4.1132 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4 5 1 0 0 0 0 + 3 13 1 1 0 0 0 + 5 6 1 0 0 0 0 + 6 14 1 6 0 0 0 + 6 3 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 5 7 2 0 0 0 0 + 16 17 1 0 0 0 0 + 15 18 2 0 0 0 0 + 1 8 1 0 0 0 0 + 16 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 1 9 1 0 0 0 0 + 17 21 2 0 0 0 0 + 21 22 1 0 0 0 0 + 2 10 1 1 0 0 0 + 22 23 2 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 + 25 17 1 0 0 0 0 + 23 26 1 0 0 0 0 + 10 12 2 0 0 0 0 + 24 27 1 0 0 0 0 + 3 28 1 0 0 0 0 + 4 3 1 0 0 0 0 + 2 4 1 0 0 0 0 + 28 1 1 0 0 0 0 + 2 1 1 0 0 0 0 +M END +> <Name> +Clometocillin + +> <MolecularFormula> +C17H18Cl2N2O5S + +> <MolecularWeight> +433.31 + +> <ExactMass> +432.0313 + +> <HeavyAtoms> +27 + +> <Rings> +3 + +> <AromaticRings> +1 + +> <MolecularVolume> +353.72 + +> <RotatableBonds> +5 + +> <HydrogenBondDonors> +2 + +> <HydrogenBondAcceptors> +7 + +> <SLogP> +3.46 + +> <SMR> +103.92 + +> <TPSA> +95.94 + +> <Fsp3Carbons> +0.47 + +> <Sp3Carbons> +8 + +> <MolecularComplexity> +66 + +$$$$ +Hydrocortamate + NPC 12051113412D + + 37 40 0 0 0 0 999 V2000 + 2.5079 -0.7989 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.5079 -1.6193 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.3021 -0.5463 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.7959 -0.3921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5046 0.0379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7959 -2.0360 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.3021 -1.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7909 -1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2955 0.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2045 -0.5331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0935 -0.7989 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.0935 -1.6193 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.7959 -2.8664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8665 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6358 0.6876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3684 -0.3921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3684 -2.0360 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.0935 -3.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8665 1.2454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3684 -2.8664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3471 -1.6193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3684 -1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6147 1.5802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3471 -3.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0591 -2.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2513 1.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6147 2.1970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0591 -2.8664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9470 1.5802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7779 -3.2864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5836 1.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9470 2.2561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2662 1.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6131 2.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0865 -2.4029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7884 -1.2054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5020 -2.4029 0.0000 H 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 + 2 7 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 9 1 0 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 1 0 0 0 0 + 23 27 2 0 0 0 0 + 24 28 1 0 0 0 0 + 26 29 1 0 0 0 0 + 28 30 2 0 0 0 0 + 29 31 1 0 0 0 0 + 29 32 1 0 0 0 0 + 31 33 1 0 0 0 0 + 32 34 1 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 28 1 0 0 0 0 + 12 35 1 6 0 0 0 + 6 36 1 1 0 0 0 + 1 2 1 0 0 0 0 + 2 37 1 6 0 0 0 + 1 3 1 0 0 0 0 +M END +> <Name> +Hydrocortamate + +> <MolecularFormula> +C27H41NO6 + +> <MolecularWeight> +475.62 + +> <ExactMass> +475.2934 + +> <HeavyAtoms> +34 + +> <Rings> +4 + +> <AromaticRings> +0 + +> <MolecularVolume> +479.40 + +> <RotatableBonds> +8 + +> <HydrogenBondDonors> +2 + +> <HydrogenBondAcceptors> +7 + +> <SLogP> +4.39 + +> <SMR> +129.79 + +> <TPSA> +104.14 + +> <Fsp3Carbons> +0.81 + +> <Sp3Carbons> +22 + +> <MolecularComplexity> +59 + +$$$$ +Medrysone + NPC 12051113412D + + 28 31 0 0 0 0 999 V2000 + -0.3301 -0.0654 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.3728 -0.4781 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.0444 -0.4781 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.3301 0.7570 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.0843 -0.0654 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.3728 -1.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0444 -1.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7617 -0.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0444 0.3443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3728 1.1696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0444 1.1696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0843 0.7570 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.8783 -0.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3301 -1.7161 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.7617 -1.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4759 -0.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8783 1.0075 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.0843 1.6393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3934 0.3757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3301 -2.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4759 -1.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1259 1.7929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1788 -1.7389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6534 2.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8487 2.1088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3728 0.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0843 -0.8904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3301 -0.8904 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 + 4 11 1 1 0 0 0 + 5 12 1 0 0 0 0 + 5 13 1 0 0 0 0 + 6 14 1 0 0 0 0 + 7 15 2 0 0 0 0 + 8 16 1 0 0 0 0 + 12 17 1 0 0 0 0 + 12 18 1 1 0 0 0 + 13 19 1 0 0 0 0 + 14 20 1 6 0 0 0 + 15 21 1 0 0 0 0 + 17 22 1 1 0 0 0 + 21 23 2 0 0 0 0 + 22 24 1 0 0 0 0 + 22 25 2 0 0 0 0 + 7 14 1 0 0 0 0 + 10 12 1 0 0 0 0 + 16 21 1 0 0 0 0 + 17 19 1 0 0 0 0 + 2 26 1 1 0 0 0 + 5 27 1 6 0 0 0 + 1 28 1 6 0 0 0 +M END +> <Name> +Medrysone + +> <MolecularFormula> +C22H32O3 + +> <MolecularWeight> +344.49 + +> <ExactMass> +344.2351 + +> <HeavyAtoms> +25 + +> <Rings> +4 + +> <AromaticRings> +0 + +> <MolecularVolume> +358.17 + +> <RotatableBonds> +1 + +> <HydrogenBondDonors> +1 + +> <HydrogenBondAcceptors> +3 + +> <SLogP> +4.23 + +> <SMR> +97.33 + +> <TPSA> +54.37 + +> <Fsp3Carbons> +0.82 + +> <Sp3Carbons> +18 + +> <MolecularComplexity> +40 + +$$$$ +Desoxycorticosterone acetate + NPC 12051113412D + + 30 33 0 0 1 0 999 V2000 + 3.9131 1.8372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3610 2.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6160 3.2349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5541 2.2788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2991 1.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4922 1.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9401 1.9357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2372 0.5380 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.7222 -0.1295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2372 -0.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4526 -0.5420 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.2619 -0.9545 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.2619 -1.7795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9763 -2.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6908 -1.7795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4053 -2.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1197 -1.7795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8342 -2.1920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1197 -0.9545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4053 -0.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6908 -0.9545 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.6908 -0.1295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9763 -0.5420 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.9763 0.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2619 0.6955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4526 0.2830 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.3939 1.1060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9763 -1.3670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2619 -0.1295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4526 -1.3670 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 + 2 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 + 8 6 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 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 + 17 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 15 21 1 0 0 0 0 + 21 22 1 1 0 0 0 + 21 23 1 0 0 0 0 + 12 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 + 8 26 1 0 0 0 0 + 11 26 1 0 0 0 0 + 26 27 1 1 0 0 0 + 23 28 1 6 0 0 0 + 12 29 1 1 0 0 0 + 11 30 1 6 0 0 0 +M END +> <Name> +Desoxycorticosterone acetate + +> <MolecularFormula> +C23H32O4 + +> <MolecularWeight> +372.50 + +> <ExactMass> +372.2301 + +> <HeavyAtoms> +27 + +> <Rings> +4 + +> <AromaticRings> +0 + +> <MolecularVolume> +381.62 + +> <RotatableBonds> +4 + +> <HydrogenBondDonors> +0 + +> <HydrogenBondAcceptors> +4 + +> <SLogP> +4.55 + +> <SMR> +102.33 + +> <TPSA> +60.44 + +> <Fsp3Carbons> +0.78 + +> <Sp3Carbons> +18 + +> <MolecularComplexity> +40 + +$$$$ +Sitogluside + NPC 12051113412D + + 44 48 0 0 0 0 999 V2000 + -0.7591 -4.8077 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.0661 -4.8036 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.4709 -4.0892 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.0589 -3.3790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7663 -3.3832 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.1796 -4.0975 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.1805 -2.6694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1661 -5.5257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2962 -4.0850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0047 -4.1017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4833 -5.5155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7693 -1.9539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0048 -3.6678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7203 -4.0749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7084 -2.4313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9957 -2.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4239 -2.8386 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.4259 -3.6593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1339 -4.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8442 -3.6557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1297 -2.4241 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.8397 -2.8376 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.8441 -1.1975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1288 -1.6049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5540 -1.6108 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.5474 -2.4343 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 6.3406 -1.3607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4286 -0.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6115 -0.5791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 7.9685 -1.0573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0456 -2.3233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3242 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7842 -0.9028 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.4177 -2.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5475 -0.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1220 -3.2468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7559 -3.2302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8348 -2.0089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0734 0.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0594 -0.1248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1359 -1.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8707 0.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3300 -2.6955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8202 -2.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 21 22 1 0 0 0 0 + 6 10 1 6 0 0 0 + 3 4 1 0 0 0 0 + 2 11 1 6 0 0 0 + 4 5 1 0 0 0 0 + 21 24 1 0 0 0 0 + 22 26 1 0 0 0 0 + 25 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 7 12 1 0 0 0 0 + 5 6 1 0 0 0 0 + 9 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 5 7 1 1 0 0 0 + 1 2 1 0 0 0 0 + 27 29 1 0 0 0 0 + 30 28 1 0 0 0 0 + 28 29 1 0 0 0 0 + 13 16 1 0 0 0 0 + 14 18 1 0 0 0 0 + 17 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 30 33 1 0 0 0 0 + 31 32 1 0 0 0 0 + 32 33 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 34 1 1 0 0 0 + 1 8 1 1 0 0 0 + 25 35 1 1 0 0 0 + 1 6 1 0 0 0 0 + 21 36 1 6 0 0 0 + 3 9 1 1 0 0 0 + 26 37 1 6 0 0 0 + 2 3 1 0 0 0 0 + 22 38 1 1 0 0 0 + 17 21 1 0 0 0 0 + 29 39 1 6 0 0 0 + 18 19 2 0 0 0 0 + 33 40 1 1 0 0 0 + 19 20 1 0 0 0 0 + 32 41 1 0 0 0 0 + 20 22 1 0 0 0 0 + 40 42 1 0 0 0 0 + 26 43 1 0 0 0 0 + 25 26 1 0 0 0 0 + 27 25 1 0 0 0 0 + 43 44 1 0 0 0 0 + 27 44 1 0 0 0 0 +M END +> <Name> +Sitogluside + +> <MolecularFormula> +C35H60O6 + +> <MolecularWeight> +576.85 + +> <ExactMass> +576.4390 + +> <HeavyAtoms> +41 + +> <Rings> +5 + +> <AromaticRings> +0 + +> <MolecularVolume> +602.36 + +> <RotatableBonds> +9 + +> <HydrogenBondDonors> +4 + +> <HydrogenBondAcceptors> +6 + +> <SLogP> +7.85 + +> <SMR> +164.41 + +> <TPSA> +101.45 + +> <Fsp3Carbons> +0.94 + +> <Sp3Carbons> +33 + +> <MolecularComplexity> +53 + +$$$$ +Quingestrone + NPC 12051113412D + + 31 35 0 0 0 0 999 V2000 + 1.8512 0.8850 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.8512 0.0622 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.6360 1.1393 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.1259 1.2963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9296 1.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1259 -0.3464 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.6360 -0.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1232 0.4764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8877 1.9243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4195 0.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4195 0.0622 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.1259 -1.1746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3383 2.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6969 2.0948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3005 -0.3464 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.4195 -1.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3005 -1.1746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0068 0.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3005 0.4764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0068 -1.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7186 -0.3464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7186 -1.1746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4357 -1.5860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1503 -1.1746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9108 -1.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2341 -0.3464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4656 -0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0434 -0.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1259 0.4786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4195 -0.7628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8512 -0.7628 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 + 9 13 1 0 0 0 0 + 9 14 2 0 0 0 0 + 11 15 1 0 0 0 0 + 12 16 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 18 1 0 0 0 0 + 15 19 1 1 0 0 0 + 17 20 1 0 0 0 0 + 18 21 1 0 0 0 0 + 20 22 2 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 1 0 0 0 0 + 25 27 1 0 0 0 0 + 26 28 1 0 0 0 0 + 7 8 1 0 0 0 0 + 10 11 1 0 0 0 0 + 16 17 2 0 0 0 0 + 21 22 1 0 0 0 0 + 27 28 1 0 0 0 0 + 6 29 1 1 0 0 0 + 11 30 1 6 0 0 0 + 2 31 1 6 0 0 0 +M END +> <Name> +Quingestrone + +> <MolecularFormula> +C26H38O2 + +> <MolecularWeight> +382.58 + +> <ExactMass> +382.2872 + +> <HeavyAtoms> +28 + +> <Rings> +5 + +> <AromaticRings> +0 + +> <MolecularVolume> +406.22 + +> <RotatableBonds> +3 + +> <HydrogenBondDonors> +0 + +> <HydrogenBondAcceptors> +2 + +> <SLogP> +6.89 + +> <SMR> +113.19 + +> <TPSA> +26.30 + +> <Fsp3Carbons> +0.81 + +> <Sp3Carbons> +21 + +> <MolecularComplexity> +36 + +$$$$ +Clocortolone acetate + NPC 12051113412D + + 33 36 0 0 0 0 999 V2000 + 0.4918 -2.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4918 -1.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2063 -1.3851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2063 -3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9207 -2.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6353 -3.0352 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.3497 -2.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3497 -1.7976 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.0642 -1.3851 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.8488 -1.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3337 -0.9726 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.8488 -0.3052 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 5.1037 0.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5204 1.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0642 -0.5601 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.0642 0.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3497 -0.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6353 -0.5601 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.6353 -1.3851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9207 -1.7976 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.9207 -0.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2227 -3.0352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9006 0.6930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1588 -0.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9207 -0.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6353 -3.8602 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6353 -2.2102 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7339 1.8597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5308 2.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7443 2.8702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1141 1.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3497 -0.9726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0642 -2.2102 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 + 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 1 0 0 0 + 13 14 1 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 + 1 22 2 0 0 0 0 + 13 23 2 0 0 0 0 + 11 24 1 6 0 0 0 + 18 25 1 1 0 0 0 + 6 26 1 6 0 0 0 + 19 27 1 0 0 0 0 + 29 30 2 0 0 0 0 + 29 31 1 0 0 0 0 + 28 29 1 0 0 0 0 + 14 28 1 0 0 0 0 + 8 32 1 1 0 0 0 + 9 33 1 6 0 0 0 +M END +> <Name> +Clocortolone acetate + +> <MolecularFormula> +C24H30ClFO5 + +> <MolecularWeight> +452.94 + +> <ExactMass> +452.1766 + +> <HeavyAtoms> +31 + +> <Rings> +4 + +> <AromaticRings> +0 + +> <MolecularVolume> +426.35 + +> <RotatableBonds> +4 + +> <HydrogenBondDonors> +1 + +> <HydrogenBondAcceptors> +5 + +> <SLogP> +4.71 + +> <SMR> +115.08 + +> <TPSA> +80.67 + +> <Fsp3Carbons> +0.71 + +> <Sp3Carbons> +17 + +> <MolecularComplexity> +48 + +$$$$ +Zorubicin + NPC 12051113412D + + 48 53 0 0 0 0 999 V2000 + 0.2375 0.6647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2375 -0.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9520 1.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4769 1.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4769 -0.5728 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.9520 -0.5728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6665 0.6647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9520 1.9022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1914 0.6647 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.1914 -0.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4769 -1.3978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6665 -0.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9520 -1.3978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3810 1.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9959 0.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7521 1.2699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0644 -2.1123 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.3810 -0.5728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0954 0.6647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3810 1.9022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2397 1.6358 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5565 0.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7606 -2.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4769 -2.8268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0954 -0.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3810 -1.3978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8099 1.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0441 1.8187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1731 -2.8268 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.0644 -3.5412 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.8099 -0.5728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5244 0.6647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2879 2.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7606 -3.5412 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.9981 -2.8268 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4769 -4.2557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5244 -0.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8099 -1.3978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0924 2.7898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7273 3.2121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1731 -4.2557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0954 -1.8103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3362 3.5779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6530 2.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1407 3.7609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4575 2.3675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7013 3.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8894 -2.1123 0.0000 H 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 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 11 1 1 0 0 0 + 6 12 1 0 0 0 0 + 6 13 1 0 0 0 0 + 7 14 1 0 0 0 0 + 9 15 1 6 0 0 0 + 9 16 1 1 0 0 0 + 11 17 1 0 0 0 0 + 12 18 1 0 0 0 0 + 14 19 1 0 0 0 0 + 14 20 2 0 0 0 0 + 15 21 2 0 0 0 0 + 15 22 1 0 0 0 0 + 17 23 1 0 0 0 0 + 17 24 1 0 0 0 0 + 18 25 1 0 0 0 0 + 18 26 2 0 0 0 0 + 19 27 1 0 0 0 0 + 21 28 1 0 0 0 0 + 23 29 1 0 0 0 0 + 24 30 1 0 0 0 0 + 25 31 1 0 0 0 0 + 27 32 2 0 0 0 0 + 28 33 1 0 0 0 0 + 29 34 1 0 0 0 0 + 29 35 1 1 0 0 0 + 30 36 1 1 0 0 0 + 31 37 2 0 0 0 0 + 31 38 1 0 0 0 0 + 33 39 1 0 0 0 0 + 33 40 2 0 0 0 0 + 34 41 1 1 0 0 0 + 38 42 1 0 0 0 0 + 39 43 2 0 0 0 0 + 39 44 1 0 0 0 0 + 43 45 1 0 0 0 0 + 44 46 2 0 0 0 0 + 45 47 2 0 0 0 0 + 7 12 2 0 0 0 0 + 9 10 1 0 0 0 0 + 19 25 2 0 0 0 0 + 30 34 1 0 0 0 0 + 32 37 1 0 0 0 0 + 46 47 1 0 0 0 0 + 17 48 1 1 0 0 0 +M END +> <Name> +Zorubicin + +> <MolecularFormula> +C34H35N3O10 + +> <MolecularWeight> +645.66 + +> <ExactMass> +645.2322 + +> <HeavyAtoms> +47 + +> <Rings> +6 + +> <AromaticRings> +3 + +> <MolecularVolume> +576.48 + +> <RotatableBonds> +6 + +> <HydrogenBondDonors> +6 + +> <HydrogenBondAcceptors> +13 + +> <SLogP> +3.68 + +> <SMR> +169.24 + +> <TPSA> +212.30 + +> <Fsp3Carbons> +0.35 + +> <Sp3Carbons> +12 + +> <MolecularComplexity> +74 + +$$$$ +Novobiocin + NPC 12051113412D + + 44 47 0 0 1 0 999 V2000 + -5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2868 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 2 0 0 0 0 0 0 0 0 0 + -2.8579 0.0000 0.0000 C 0 0 1 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 + -3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2868 0.8250 0.0000 N 0 0 0 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 + -2.1434 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.4289 0.0000 0.0000 O 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 + -1.4289 -1.6500 0.0000 O 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 + 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -2.4750 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 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 + 1.4289 0.0000 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 + 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 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2868 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 + 5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4302 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1447 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8592 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5737 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8592 -1.2375 0.0000 C 0 0 0 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 + 2.1434 -1.2375 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 + 1.4289 -1.6500 0.0000 O 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 + -3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0095 -1.9371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3969 -1.2663 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 6 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 2 0 0 0 0 + 4 9 1 0 0 0 0 + 9 10 1 1 0 0 0 + 9 11 1 0 0 0 0 + 11 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 + 14 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 13 19 1 0 0 0 0 + 17 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 1 0 0 0 0 + 24 25 2 0 0 0 0 + 24 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 1 0 0 0 0 + 32 33 1 0 0 0 0 + 33 34 2 0 0 0 0 + 34 35 1 0 0 0 0 + 34 36 1 0 0 0 0 + 31 37 2 0 0 0 0 + 26 37 1 0 0 0 0 + 22 38 2 0 0 0 0 + 38 39 1 0 0 0 0 + 38 40 1 0 0 0 0 + 16 40 1 0 0 0 0 + 11 41 1 0 0 0 0 + 41 42 1 0 0 0 0 + 3 42 1 0 0 0 0 + 42 43 1 0 0 0 0 + 42 44 1 0 0 0 0 +M END +> <Name> +Novobiocin + +> <MolecularFormula> +C31H36N2O11 + +> <MolecularWeight> +612.62 + +> <ExactMass> +612.2319 + +> <HeavyAtoms> +44 + +> <Rings> +4 + +> <AromaticRings> +3 + +> <MolecularVolume> +552.37 + +> <RotatableBonds> +9 + +> <HydrogenBondDonors> +5 + +> <HydrogenBondAcceptors> +13 + +> <SLogP> +5.96 + +> <SMR> +161.59 + +> <TPSA> +202.08 + +> <Fsp3Carbons> +0.39 + +> <Sp3Carbons> +12 + +> <MolecularComplexity> +69 + +$$$$ +Mexrenoate + NPC 12051113412D + + 33 36 0 0 0 0 999 V2000 + -0.7333 -4.8181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7333 -5.6431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0213 -6.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0213 -4.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6911 -4.8181 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.6876 -5.6431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3963 -6.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1135 -5.6491 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.4033 -4.4060 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.1131 -4.8266 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.1300 -3.1799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4087 -3.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8394 -3.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.8256 -4.4218 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.6282 -3.3552 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.4476 -6.0568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6837 -3.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3961 -5.2304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1049 -4.0009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8174 -5.2429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8266 -6.0641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8239 -6.8892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5428 -5.6538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5374 -7.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8340 -2.7715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7566 -2.5372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5264 -2.2405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6550 -1.4230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0133 -0.9043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4252 -1.1267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3969 -3.0575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6058 -4.6899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1019 -4.0307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5 9 1 0 0 0 0 + 6 7 1 0 0 0 0 + 2 16 2 0 0 0 0 + 7 8 1 0 0 0 0 + 5 17 1 1 0 0 0 + 8 10 1 0 0 0 0 + 9 18 1 6 0 0 0 + 9 10 1 0 0 0 0 + 10 19 1 1 0 0 0 + 2 3 1 0 0 0 0 + 14 20 1 6 0 0 0 + 3 6 2 0 0 0 0 + 8 21 1 6 0 0 0 + 5 4 1 0 0 0 0 + 21 22 1 0 0 0 0 + 5 6 1 0 0 0 0 + 21 23 2 0 0 0 0 + 9 12 1 0 0 0 0 + 22 24 1 0 0 0 0 + 10 14 1 0 0 0 0 + 13 25 1 1 0 0 0 + 13 11 1 0 0 0 0 + 15 26 1 0 0 0 0 + 11 12 1 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 1 0 0 0 0 + 28 29 2 0 0 0 0 + 1 2 1 0 0 0 0 + 28 30 1 0 0 0 0 + 15 31 1 1 0 0 0 + 1 4 1 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> +Mexrenoate + +> <MolecularFormula> +C24H34O6 + +> <MolecularWeight> +418.52 + +> <ExactMass> +418.2355 + +> <HeavyAtoms> +30 + +> <Rings> +4 + +> <AromaticRings> +0 + +> <MolecularVolume> +416.50 + +> <RotatableBonds> +5 + +> <HydrogenBondDonors> +2 + +> <HydrogenBondAcceptors> +6 + +> <SLogP> +3.80 + +> <SMR> +109.93 + +> <TPSA> +100.90 + +> <Fsp3Carbons> +0.79 + +> <Sp3Carbons> +19 + +> <MolecularComplexity> +45 + +$$$$ +Trospium + NPC 12051113412D + + 29 33 0 0 1 0 999 V2000 + 4.4910 -2.3779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7761 -2.7897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3643 -2.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7775 -1.3607 0.0000 O 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 + 2.1275 -1.3591 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 + 0.6396 -0.9304 0.0000 C 0 0 2 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 + 0.7400 -1.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0605 -0.5572 0.0000 C 0 0 2 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 + 0.4999 -0.1173 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 + -0.3193 -0.0196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4796 0.7897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2406 1.1922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8459 0.6316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1879 -3.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0129 -3.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4247 -4.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0115 -4.9343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1865 -4.9335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7747 -4.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0612 -3.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0604 -4.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3455 -4.4383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6315 -4.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6323 -3.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3471 -2.7883 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 6 0 0 0 + 6 7 1 0 0 0 0 + 8 7 1 6 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 1 0 0 0 + 6 12 1 0 0 0 0 + 11 13 1 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 + 13 17 1 0 0 0 0 + 2 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 + 2 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 + 28 29 2 0 0 0 0 + 24 29 1 0 0 0 0 +M CHG 1 13 1 +M END +> <Name> +Trospium + +> <MolecularFormula> +C25H30NO3+ + +> <MolecularWeight> +392.51 + +> <ExactMass> +392.2226 + +> <HeavyAtoms> +29 + +> <Rings> +5 + +> <AromaticRings> +2 + +> <MolecularVolume> +377.67 + +> <RotatableBonds> +5 + +> <HydrogenBondDonors> +1 + +> <HydrogenBondAcceptors> +4 + +> <SLogP> +5.20 + +> <SMR> +113.55 + +> <TPSA> +46.53 + +> <Fsp3Carbons> +0.48 + +> <Sp3Carbons> +12 + +> <MolecularComplexity> +54 + +$$$$ +Calcipotriol + NPC 12051113412D + + 30 33 0 0 1 0 999 V2000 + 0.1536 1.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3984 0.7541 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.2054 0.9256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4604 1.7103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2673 1.8818 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.8194 1.2687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5223 2.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1354 3.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3507 3.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1435 -0.0305 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.6284 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1435 -1.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6411 -1.1104 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.6411 -0.2854 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.5549 0.5350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3556 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0701 -0.2854 0.0000 C 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 -1.5229 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 -2.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0701 -3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7845 -3.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7845 -4.8229 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.4990 -5.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0701 -5.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3556 -4.8229 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.6411 -5.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3556 -3.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6411 -3.5854 0.0000 C 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 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 1 0 0 0 + 5 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 7 9 1 0 0 0 0 + 10 2 1 6 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 13 12 1 6 0 0 0 + 13 14 1 0 0 0 0 + 10 14 1 0 0 0 0 + 14 15 1 6 0 0 0 + 14 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 + 13 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 + 24 25 1 1 0 0 0 + 24 26 1 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 1 6 0 0 0 + 27 29 1 0 0 0 0 + 22 29 1 0 0 0 0 + 29 30 2 0 0 0 0 +M END +> <Name> +Calcipotriol + +> <MolecularFormula> +C27H40O3 + +> <MolecularWeight> +412.60 + +> <ExactMass> +412.2977 + +> <HeavyAtoms> +30 + +> <Rings> +4 + +> <AromaticRings> +0 + +> <MolecularVolume> +442.03 + +> <RotatableBonds> +5 + +> <HydrogenBondDonors> +3 + +> <HydrogenBondAcceptors> +3 + +> <SLogP> +5.95 + +> <SMR> +123.30 + +> <TPSA> +60.69 + +> <Fsp3Carbons> +0.70 + +> <Sp3Carbons> +19 + +> <MolecularComplexity> +42 + +$$$$ +Nandrolone decanoate + NPC 12051113412D + + 35 38 0 0 0 0 999 V2000 + 3.5053 -0.5753 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.8817 -1.0091 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.5417 0.1431 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.3914 -0.8487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1853 -0.6519 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.8817 -1.8442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8598 0.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3622 0.5114 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.3301 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8690 -0.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4705 -1.0638 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.1853 0.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2071 -2.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3248 1.4297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4851 -1.8589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7705 -0.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7960 -2.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0776 -1.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0776 -1.8806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6225 -2.2927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0230 -1.5233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8817 -0.0465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1853 -1.6874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4705 0.0228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1156 1.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9086 1.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7017 1.8947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4948 1.4408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2879 1.8990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0810 1.4452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8741 1.9035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6672 1.4496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4603 1.9079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2534 1.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1122 2.7626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5 12 1 0 0 0 0 + 6 13 1 0 0 0 0 + 8 14 1 1 0 0 0 + 11 15 1 0 0 0 0 + 11 16 1 0 0 0 0 + 15 17 2 0 0 0 0 + 16 18 1 0 0 0 0 + 17 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 7 12 1 0 0 0 0 + 8 10 1 0 0 0 0 + 13 15 1 0 0 0 0 + 18 19 1 0 0 0 0 + 1 21 1 6 0 0 0 + 2 22 1 1 0 0 0 + 5 23 1 6 0 0 0 + 11 24 1 1 0 0 0 + 14 25 1 0 0 0 0 + 1 2 1 0 0 0 0 + 25 26 1 0 0 0 0 + 1 3 1 0 0 0 0 + 26 27 1 0 0 0 0 + 1 4 1 0 0 0 0 + 27 28 1 0 0 0 0 + 2 5 1 0 0 0 0 + 28 29 1 0 0 0 0 + 2 6 1 0 0 0 0 + 29 30 1 0 0 0 0 + 3 7 1 0 0 0 0 + 30 31 1 0 0 0 0 + 3 8 1 0 0 0 0 + 31 32 1 0 0 0 0 + 3 9 1 1 0 0 0 + 32 33 1 0 0 0 0 + 4 10 1 0 0 0 0 + 33 34 1 0 0 0 0 + 5 11 1 0 0 0 0 + 25 35 2 0 0 0 0 +M END +> <Name> +Nandrolone decanoate + +> <MolecularFormula> +C28H44O3 + +> <MolecularWeight> +428.65 + +> <ExactMass> +428.3290 + +> <HeavyAtoms> +31 + +> <Rings> +4 + +> <AromaticRings> +0 + +> <MolecularVolume> +461.97 + +> <RotatableBonds> +10 + +> <HydrogenBondDonors> +0 + +> <HydrogenBondAcceptors> +3 + +> <SLogP> +7.47 + +> <SMR> +125.10 + +> <TPSA> +43.37 + +> <Fsp3Carbons> +0.86 + +> <Sp3Carbons> +24 + +> <MolecularComplexity> +38 + +$$$$ +Estradiol valerate + NPC 12051113412D + + 29 32 0 0 0 0 999 V2000 + 0.2882 -0.5662 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.4151 -0.9743 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.2882 0.2607 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.0704 -0.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1390 -0.5662 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.4151 -1.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0704 0.5146 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.4151 0.6588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3053 1.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5611 -0.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8424 -0.9743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1390 0.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1390 -2.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3277 1.2900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8424 -1.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5594 -0.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1374 1.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5594 -2.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2730 -0.9743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3844 2.2438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6795 0.8509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2730 -1.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1872 2.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9832 -2.2129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4446 3.2009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2577 3.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2813 -1.3826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4219 -0.1510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1459 -1.3826 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 + 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 + 1 27 1 6 0 0 0 + 2 28 1 1 0 0 0 + 5 29 1 6 0 0 0 +M END +> <Name> +Estradiol valerate + +> <MolecularFormula> +C23H32O3 + +> <MolecularWeight> +356.50 + +> <ExactMass> +356.2351 + +> <HeavyAtoms> +26 + +> <Rings> +4 + +> <AromaticRings> +1 + +> <MolecularVolume> +361.93 + +> <RotatableBonds> +5 + +> <HydrogenBondDonors> +1 + +> <HydrogenBondAcceptors> +3 + +> <SLogP> +5.64 + +> <SMR> +102.64 + +> <TPSA> +46.53 + +> <Fsp3Carbons> +0.70 + +> <Sp3Carbons> +16 + +> <MolecularComplexity> +43 + +$$$$ +Cinmetacin + NPC 12051113412D + + 26 28 0 0 0 0 999 V2000 + -1.2447 -1.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2447 -0.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4601 -1.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9274 -1.5535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4601 -0.1311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9274 -0.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0248 -0.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2174 -2.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6270 -1.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2357 0.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6270 -0.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8602 -0.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6219 -2.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3603 -1.5535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5234 0.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8007 1.2336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8765 -3.1350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1588 -1.7287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1081 -1.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0723 0.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8682 0.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1207 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4360 -0.2270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9630 1.4028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2966 -0.0429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5393 0.7532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 4 1 0 0 0 0 + 2 6 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 2 0 0 0 0 + 7 12 1 0 0 0 0 + 8 13 1 0 0 0 0 + 9 14 1 0 0 0 0 + 10 15 1 0 0 0 0 + 10 16 2 0 0 0 0 + 13 17 1 0 0 0 0 + 13 18 2 0 0 0 0 + 14 19 1 0 0 0 0 + 15 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 23 2 0 0 0 0 + 22 24 2 0 0 0 0 + 23 25 1 0 0 0 0 + 24 26 1 0 0 0 0 + 9 11 1 0 0 0 0 + 25 26 2 0 0 0 0 + 1 3 1 0 0 0 0 + 1 2 2 0 0 0 0 + 5 2 1 0 0 0 0 + 3 7 2 0 0 0 0 + 5 7 1 0 0 0 0 +M END +> <Name> +Cinmetacin + +> <MolecularFormula> +C21H19NO4 + +> <MolecularWeight> +349.38 + +> <ExactMass> +349.1314 + +> <HeavyAtoms> +26 + +> <Rings> +3 + +> <AromaticRings> +3 + +> <MolecularVolume> +321.84 + +> <RotatableBonds> +5 + +> <HydrogenBondDonors> +1 + +> <HydrogenBondAcceptors> +5 + +> <SLogP> +3.94 + +> <SMR> +100.67 + +> <TPSA> +68.53 + +> <Fsp3Carbons> +0.14 + +> <Sp3Carbons> +3 + +> <MolecularComplexity> +59 + +$$$$ +Dimoxaprost + NPC 12051113412D + + 27 27 0 0 0 0 999 V2000 + 0.3875 -3.6084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2125 -3.6084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4693 -2.8242 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.8000 -2.3375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.1349 -2.8242 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.6167 -4.3208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5833 -2.4083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1792 -2.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7917 -1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0750 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0708 -0.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.6458 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3625 -0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0792 0.1417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7958 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5125 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0625 0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2375 0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7833 0.1417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8917 -2.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7167 -2.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4292 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1417 -2.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8542 -2.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5667 -2.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5625 -3.6333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2792 -2.3917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13 14 1 0 0 0 0 + 5 7 1 6 0 0 0 + 14 15 1 0 0 0 0 + 2 3 1 0 0 0 0 + 15 16 1 0 0 0 0 + 3 8 1 6 0 0 0 + 12 17 1 0 0 0 0 + 3 4 1 0 0 0 0 + 12 18 1 0 0 0 0 + 4 9 1 1 0 0 0 + 11 19 1 1 0 0 0 + 4 5 1 0 0 0 0 + 8 20 1 0 0 0 0 + 9 10 2 0 0 0 0 + 20 21 2 0 0 0 0 + 5 1 1 0 0 0 0 + 21 22 1 0 0 0 0 + 10 11 1 0 0 0 0 + 22 23 1 0 0 0 0 + 1 2 1 0 0 0 0 + 23 24 1 0 0 0 0 + 11 12 1 0 0 0 0 + 24 25 1 0 0 0 0 + 2 6 2 0 0 0 0 + 25 26 2 0 0 0 0 + 12 13 1 0 0 0 0 + 25 27 1 0 0 0 0 +M END +> <Name> +Dimoxaprost + +> <MolecularFormula> +C21H34O6 + +> <MolecularWeight> +382.49 + +> <ExactMass> +382.2355 + +> <HeavyAtoms> +27 + +> <Rings> +1 + +> <AromaticRings> +0 + +> <MolecularVolume> +401.68 + +> <RotatableBonds> +12 + +> <HydrogenBondDonors> +3 + +> <HydrogenBondAcceptors> +6 + +> <SLogP> +3.88 + +> <SMR> +105.28 + +> <TPSA> +104.06 + +> <Fsp3Carbons> +0.71 + +> <Sp3Carbons> +15 + +> <MolecularComplexity> +44 + +$$$$ +Moxestrol + NPC 12051113412D + + 27 30 0 0 0 0 999 V2000 + 4.0168 -4.7851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0156 -5.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7291 -6.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7272 -4.3736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4414 -4.7814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4402 -5.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1517 -6.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8693 -5.6095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1542 -4.3670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 6.8661 -4.7852 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 6.8776 -3.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1566 -3.5444 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 7.5895 -3.5564 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 7.5779 -4.3825 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.3779 -3.3134 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.3022 -6.0206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4462 -3.1284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5824 -2.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3882 -2.5466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1956 -3.1293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0310 -2.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4516 -2.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8661 -3.9599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5779 -5.2078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1542 -5.1923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3592 -4.6485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8536 -3.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9 12 1 0 0 0 0 + 10 14 1 0 0 0 0 + 13 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 6 2 0 0 0 0 + 1 2 2 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 16 1 0 0 0 0 + 8 10 1 0 0 0 0 + 12 17 1 1 0 0 0 + 9 10 1 0 0 0 0 + 13 18 1 1 0 0 0 + 5 4 2 0 0 0 0 + 15 19 1 1 0 0 0 + 4 1 1 0 0 0 0 + 15 20 1 6 0 0 0 + 5 6 1 0 0 0 0 + 20 21 3 0 0 0 0 + 17 22 1 0 0 0 0 + 10 23 1 1 0 0 0 + 14 24 1 6 0 0 0 + 9 25 1 6 0 0 0 + 14 26 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 13 1 0 0 0 0 + 26 27 1 0 0 0 0 + 15 27 1 0 0 0 0 +M END +> <Name> +Moxestrol + +> <MolecularFormula> +C21H26O3 + +> <MolecularWeight> +326.43 + +> <ExactMass> +326.1882 + +> <HeavyAtoms> +24 + +> <Rings> +4 + +> <AromaticRings> +1 + +> <MolecularVolume> +324.69 + +> <RotatableBonds> +1 + +> <HydrogenBondDonors> +2 + +> <HydrogenBondAcceptors> +3 + +> <SLogP> +3.81 + +> <SMR> +93.71 + +> <TPSA> +49.69 + +> <Fsp3Carbons> +0.62 + +> <Sp3Carbons> +13 + +> <MolecularComplexity> +45 + +$$$$ +Piriqualone + NPC 12051113412D + + 26 29 0 0 0 0 999 V2000 + 1.2229 -0.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5131 -1.1442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5171 -1.9636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2301 -2.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9330 -1.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9392 -1.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6495 -2.3544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3542 -1.9395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3440 -1.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6332 -0.7202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6558 -3.2363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0745 -2.3453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0814 -3.1706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8009 -3.5763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5136 -3.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5022 -2.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7822 -1.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0548 -0.6959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7760 -1.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0444 0.1308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7551 0.5532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4746 0.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1849 0.5697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1748 1.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4486 1.8015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7413 1.3773 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5 6 2 0 0 0 0 + 12 13 2 0 0 0 0 + 1 2 2 0 0 0 0 + 13 14 1 0 0 0 0 + 6 7 1 0 0 0 0 + 14 15 2 0 0 0 0 + 3 4 2 0 0 0 0 + 15 16 1 0 0 0 0 + 7 8 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 12 1 0 0 0 0 + 17 19 1 0 0 0 0 + 4 6 1 0 0 0 0 + 9 18 1 0 0 0 0 + 8 9 1 0 0 0 0 + 5 1 1 0 0 0 0 + 18 20 2 0 0 0 0 + 9 10 2 0 0 0 0 + 20 21 1 0 0 0 0 + 10 5 1 0 0 0 0 + 21 22 2 0 0 0 0 + 22 23 1 0 0 0 0 + 7 11 2 0 0 0 0 + 23 24 2 0 0 0 0 + 2 3 1 0 0 0 0 + 24 25 1 0 0 0 0 + 8 12 1 0 0 0 0 + 25 26 2 0 0 0 0 + 26 21 1 0 0 0 0 +M END +> <Name> +Piriqualone + +> <MolecularFormula> +C22H17N3O + +> <MolecularWeight> +339.39 + +> <ExactMass> +339.1372 + +> <HeavyAtoms> +26 + +> <Rings> +4 + +> <AromaticRings> +4 + +> <MolecularVolume> +306.23 + +> <RotatableBonds> +3 + +> <HydrogenBondDonors> +0 + +> <HydrogenBondAcceptors> +4 + +> <SLogP> +5.16 + +> <SMR> +105.35 + +> <TPSA> +47.78 + +> <Fsp3Carbons> +0.05 + +> <Sp3Carbons> +1 + +> <MolecularComplexity> +52 + +$$$$ +Phenazocine + NPC 12051113412D + + 24 27 0 0 1 0 999 V2000 + 2.1310 0.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7132 -0.1214 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.1634 -0.5574 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.2248 -1.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8127 -2.0914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5633 -2.8778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1196 -3.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9253 -3.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4817 -3.9190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1748 -2.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6184 -1.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5820 -0.9250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.1512 -0.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6220 -0.9357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1175 -1.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2444 -0.5581 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0 + -0.2917 0.0690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1028 -0.0817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6389 0.5454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4500 0.3947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9861 1.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7110 1.7996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8999 1.9503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3638 1.3232 0.0000 C 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 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 + 8 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 5 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 2 12 1 0 0 0 0 + 12 13 1 1 0 0 0 + 12 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 3 16 1 1 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 + 23 24 2 0 0 0 0 + 19 24 1 0 0 0 0 +M END +> <Name> +Phenazocine + +> <MolecularFormula> +C22H27NO + +> <MolecularWeight> +321.46 + +> <ExactMass> +321.2093 + +> <HeavyAtoms> +24 + +> <Rings> +4 + +> <AromaticRings> +2 + +> <MolecularVolume> +321.87 + +> <RotatableBonds> +3 + +> <HydrogenBondDonors> +1 + +> <HydrogenBondAcceptors> +2 + +> <SLogP> +5.02 + +> <SMR> +99.94 + +> <TPSA> +23.47 + +> <Fsp3Carbons> +0.45 + +> <Sp3Carbons> +10 + +> <MolecularComplexity> +54 + +$$$$ +Carsatrin + NPC 12051113412D + + 35 39 0 0 0 0 999 V2000 + -1.5111 -4.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7967 -3.6064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7967 -5.2564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0822 -4.8439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0822 -4.0189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5111 -4.8439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2958 -5.0989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7807 -4.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2958 -3.7640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6323 2.1686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6323 1.3436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3467 2.5811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0822 2.5811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0822 0.9311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3467 0.9311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0612 2.1686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3467 3.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0822 3.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7967 2.1686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0822 0.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3467 0.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7757 2.5811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0612 3.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7967 3.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5111 2.5811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6323 -0.3064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7757 3.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5111 3.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6323 -1.1314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4902 3.8186 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2256 3.8186 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0822 -1.5439 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.0822 -2.3689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7967 -1.1314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7967 -2.7814 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 5 2 2 0 0 0 0 + 3 4 2 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 2 0 0 0 0 + 9 1 1 0 0 0 0 + 2 1 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 3 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 13 1 0 0 0 0 + 11 14 1 0 0 0 0 + 11 15 1 0 0 0 0 + 12 16 1 0 0 0 0 + 12 17 2 0 0 0 0 + 13 18 2 0 0 0 0 + 13 19 1 0 0 0 0 + 14 20 1 0 0 0 0 + 15 21 1 0 0 0 0 + 16 22 2 0 0 0 0 + 17 23 1 0 0 0 0 + 18 24 1 0 0 0 0 + 19 25 2 0 0 0 0 + 20 26 1 0 0 0 0 + 22 27 1 0 0 0 0 + 24 28 2 0 0 0 0 + 26 29 1 0 0 0 0 + 27 30 1 0 0 0 0 + 28 31 1 0 0 0 0 + 29 32 1 0 0 0 0 + 32 33 1 0 0 0 0 + 32 34 1 1 0 0 0 + 33 35 1 0 0 0 0 + 21 26 1 0 0 0 0 + 23 27 2 0 0 0 0 + 25 28 1 0 0 0 0 + 35 2 1 0 0 0 0 +M END +> <Name> +Carsatrin + +> <MolecularFormula> +C25H26F2N6OS + +> <MolecularWeight> +496.58 + +> <ExactMass> +496.1857 + +> <HeavyAtoms> +35 + +> <Rings> +5 + +> <AromaticRings> +4 + +> <MolecularVolume> +414.70 + +> <RotatableBonds> +8 + +> <HydrogenBondDonors> +2 + +> <HydrogenBondAcceptors> +7 + +> <SLogP> +5.33 + +> <SMR> +134.45 + +> <TPSA> +81.17 + +> <Fsp3Carbons> +0.32 + +> <Sp3Carbons> +8 + +> <MolecularComplexity> +69 + +$$$$ +Hydrocortisone cypionate + NPC 12051113412D + + 35 39 0 0 1 0 999 V2000 + 4.0984 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5399 0.3219 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.3218 0.5851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4849 1.3938 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 5.2668 1.6569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8661 1.9394 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.0842 1.6762 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.4653 2.2218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6284 3.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4103 3.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5734 4.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3553 4.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5183 5.1743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9741 3.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8110 3.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0291 2.7481 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.6480 2.2025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9211 0.8675 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.2110 0.4475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3909 -0.3576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2123 -0.4352 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.2296 -1.2600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9268 -0.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9268 -1.6727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6412 -0.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3557 -0.8477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0702 -0.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0702 0.3898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7846 -0.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4991 -0.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2136 -0.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9673 -0.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5193 -1.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1068 -1.8397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2998 -1.6682 0.0000 C 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 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 6 0 0 0 + 8 9 1 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 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 + 6 16 1 1 0 0 0 + 10 16 1 0 0 0 0 + 16 17 1 1 0 0 0 + 7 18 1 0 0 0 0 + 2 18 1 0 0 0 0 + 18 19 1 1 0 0 0 + 19 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 + 21 23 1 1 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 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 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 + 34 35 1 0 0 0 0 + 31 35 1 0 0 0 0 +M END +> <Name> +Hydrocortisone cypionate + +> <MolecularFormula> +C29H42O6 + +> <MolecularWeight> +486.64 + +> <ExactMass> +486.2981 + +> <HeavyAtoms> +35 + +> <Rings> +5 + +> <AromaticRings> +0 + +> <MolecularVolume> +490.64 + +> <RotatableBonds> +7 + +> <HydrogenBondDonors> +2 + +> <HydrogenBondAcceptors> +6 + +> <SLogP> +5.16 + +> <SMR> +131.72 + +> <TPSA> +100.90 + +> <Fsp3Carbons> +0.83 + +> <Sp3Carbons> +24 + +> <MolecularComplexity> +47 + +$$$$ +Chlormadinone + NPC 12051113412D + + 25 28 0 0 1 0 999 V2000 + 1.8580 -2.4369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2042 -1.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0259 -1.6135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7288 -1.0139 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.7405 -1.8388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2137 -0.3464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7288 0.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9442 0.0661 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.2297 0.4786 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.2297 1.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4847 1.7161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4847 2.5411 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1992 1.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9137 1.7161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6282 1.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3426 1.7161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6282 0.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9137 0.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1992 0.4786 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.1992 -0.3464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4847 0.0661 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.4847 -0.7589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2297 -1.1714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9442 -0.7589 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.8854 -1.5818 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 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 8 7 1 6 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 1 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 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 6 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> +Chlormadinone + +> <MolecularFormula> +C21H27ClO3 + +> <MolecularWeight> +362.89 + +> <ExactMass> +362.1649 + +> <HeavyAtoms> +25 + +> <Rings> +4 + +> <AromaticRings> +0 + +> <MolecularVolume> +353.44 + +> <RotatableBonds> +1 + +> <HydrogenBondDonors> +1 + +> <HydrogenBondAcceptors> +3 + +> <SLogP> +4.47 + +> <SMR> +97.55 + +> <TPSA> +54.37 + +> <Fsp3Carbons> +0.71 + +> <Sp3Carbons> +15 + +> <MolecularComplexity> +46 + +$$$$ +Melengestrol + NPC 12051113412D + + 32 35 0 0 0 0 999 V2000 + 1.3521 0.8164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.5612 0.5577 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.8441 0.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9171 1.3849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2209 1.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5612 -0.2734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.1421 0.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5612 1.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3521 -0.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6714 0.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6204 1.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5358 2.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7603 2.1940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1421 -0.6633 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.8528 0.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0286 0.8893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8609 1.9462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8528 -0.2734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.1421 -1.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5708 -0.6633 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.8528 -1.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5708 -1.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2779 -0.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5708 0.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8528 -2.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2779 -1.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0067 -0.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0067 -1.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7211 -1.9134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1421 0.1617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5612 -1.0984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6393 -1.0702 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 6 0 0 0 + 1 5 1 1 0 0 0 + 2 6 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 8 1 1 0 0 0 + 3 9 1 0 0 0 0 + 3 10 2 0 0 0 0 + 4 11 1 0 0 0 0 + 5 12 1 0 0 0 0 + 5 13 2 0 0 0 0 + 6 14 1 0 0 0 0 + 7 15 1 0 0 0 0 + 11 16 1 0 0 0 0 + 11 17 2 0 0 0 0 + 14 18 1 0 0 0 0 + 14 19 1 0 0 0 0 + 18 20 1 0 0 0 0 + 19 21 2 0 0 0 0 + 20 22 1 0 0 0 0 + 20 23 1 0 0 0 0 + 20 24 1 1 0 0 0 + 21 25 1 0 0 0 0 + 22 26 2 0 0 0 0 + 23 27 1 0 0 0 0 + 26 28 1 0 0 0 0 + 28 29 2 0 0 0 0 + 6 9 1 0 0 0 0 + 15 18 1 0 0 0 0 + 21 22 1 0 0 0 0 + 27 28 1 0 0 0 0 + 14 30 1 1 0 0 0 + 6 31 1 6 0 0 0 + 18 32 1 6 0 0 0 +M END +> <Name> +Melengestrol + +> <MolecularFormula> +C25H32O4 + +> <MolecularWeight> +396.52 + +> <ExactMass> +396.2301 + +> <HeavyAtoms> +29 + +> <Rings> +4 + +> <AromaticRings> +0 + +> <MolecularVolume> +410.94 + +> <RotatableBonds> +3 + +> <HydrogenBondDonors> +0 + +> <HydrogenBondAcceptors> +4 + +> <SLogP> +5.03 + +> <SMR> +111.45 + +> <TPSA> +60.44 + +> <Fsp3Carbons> +0.64 + +> <Sp3Carbons> +16 + +> <MolecularComplexity> +39 + +$$$$ +Ceftezole + NPC 12051113412D + + 28 31 0 0 1 0 999 V2000 + 0.8011 -2.5103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0866 -2.0978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6278 -2.5103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0866 -1.2728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8011 -0.8603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5156 -1.2728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2301 -0.8603 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9445 -1.2728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0308 -2.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8377 -2.2648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2502 -1.5503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6982 -0.9372 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8011 -0.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0866 0.3772 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6278 -0.0353 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.4528 -0.0353 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.0362 0.5481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8227 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0258 1.5585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4060 1.9283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1925 2.7252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4223 3.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4655 3.8448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2624 4.0583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7117 3.3664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4528 -0.8603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0362 -1.4436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6278 -0.8603 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 + 2 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 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 8 12 1 0 0 0 0 + 5 13 1 0 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 1 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 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 + 16 26 1 0 0 0 0 + 26 27 2 0 0 0 0 + 26 28 1 0 0 0 0 + 4 28 1 0 0 0 0 + 15 28 1 0 0 0 0 +M END +> <Name> +Ceftezole + +> <MolecularFormula> +C13H12N8O4S3 + +> <MolecularWeight> +440.48 + +> <ExactMass> +440.0144 + +> <HeavyAtoms> +28 + +> <Rings> +4 + +> <AromaticRings> +2 + +> <MolecularVolume> +319.79 + +> <RotatableBonds> +7 + +> <HydrogenBondDonors> +2 + +> <HydrogenBondAcceptors> +12 + +> <SLogP> +0.20 + +> <SMR> +100.14 + +> <TPSA> +156.09 + +> <Fsp3Carbons> +0.38 + +> <Sp3Carbons> +5 + +> <MolecularComplexity> +74 + +$$$$ +Enviradene + NPC 12051113412D + + 25 27 0 0 0 0 999 V2000 + 0.9114 -0.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7063 0.0341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9114 -1.0278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2243 0.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2004 -0.6161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9704 0.7978 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7063 -1.2947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1931 -1.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4742 -0.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0351 -0.6161 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2833 1.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7256 0.4543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3765 1.5247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4998 -1.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1896 0.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5310 0.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2749 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9278 -0.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1868 1.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6150 0.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9165 -0.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8881 1.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3475 -0.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6462 -1.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3560 -0.9852 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 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 + 6 12 2 0 0 0 0 + 6 13 2 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 + 11 17 1 0 0 0 0 + 15 18 1 0 0 0 0 + 15 19 2 0 0 0 0 + 18 20 2 0 0 0 0 + 18 21 1 0 0 0 0 + 19 22 1 0 0 0 0 + 20 23 1 0 0 0 0 + 21 24 2 0 0 0 0 + 23 25 2 0 0 0 0 + 5 7 2 0 0 0 0 + 9 14 1 0 0 0 0 + 24 25 1 0 0 0 0 +M END +> <Name> +Enviradene + +> <MolecularFormula> +C19H21N3O2S + +> <MolecularWeight> +355.45 + +> <ExactMass> +355.1354 + +> <HeavyAtoms> +25 + +> <Rings> +3 + +> <AromaticRings> +3 + +> <MolecularVolume> +315.45 + +> <RotatableBonds> +3 + +> <HydrogenBondDonors> +1 + +> <HydrogenBondAcceptors> +5 + +> <SLogP> +5.02 + +> <SMR> +103.35 + +> <TPSA> +77.98 + +> <Fsp3Carbons> +0.21 + +> <Sp3Carbons> +4 + +> <MolecularComplexity> +68 + +$$$$ +Hydroxyprogesterone + NPC 12051113412D + + 27 30 0 0 0 0 999 V2000 + 0.2316 -0.5419 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.9471 -0.1274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.4886 -0.1274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.2316 -1.3618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9471 0.7087 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.7276 -0.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2020 -0.5419 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.4886 0.7087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4886 -1.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7276 0.9611 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.2316 1.1116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9471 1.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2116 0.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2020 -1.3618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9175 -0.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2020 0.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8272 1.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7350 0.8037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9175 -1.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6239 -0.5419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3501 2.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3992 1.7577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6239 -1.3618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3510 -1.7925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2408 0.1992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0467 -0.9124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4980 -0.8198 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 0 0 0 0 + 7 16 1 1 0 0 0 + 10 17 1 1 0 0 0 + 10 18 1 6 0 0 0 + 14 19 2 0 0 0 0 + 15 20 1 0 0 0 0 + 17 21 1 0 0 0 0 + 17 22 2 0 0 0 0 + 19 23 1 0 0 0 0 + 23 24 2 0 0 0 0 + 8 11 1 0 0 0 0 + 9 14 1 0 0 0 0 + 10 13 1 0 0 0 0 + 20 23 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> +Hydroxyprogesterone + +> <MolecularFormula> +C21H30O3 + +> <MolecularWeight> +330.46 + +> <ExactMass> +330.2195 + +> <HeavyAtoms> +24 + +> <Rings> +4 + +> <AromaticRings> +0 + +> <MolecularVolume> +340.87 + +> <RotatableBonds> +1 + +> <HydrogenBondDonors> +1 + +> <HydrogenBondAcceptors> +3 + +> <SLogP> +4.12 + +> <SMR> +92.85 + +> <TPSA> +54.37 + +> <Fsp3Carbons> +0.81 + +> <Sp3Carbons> +17 + +> <MolecularComplexity> +42 + +$$$$ +Finrozole + NPC 12051113412D + + 26 28 0 0 0 0 999 V2000 + 2.0690 -2.5541 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0 + 1.2501 -2.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1193 -3.4961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8553 -3.8733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4417 -3.2906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4816 -1.8423 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.8919 -2.5554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7659 -1.4255 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.1803 -0.7147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3576 -0.7111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2082 -0.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2071 -1.4230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9198 -1.8349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6344 -1.4225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6316 -0.5944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9180 -0.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0901 -0.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0913 -1.4194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3784 -1.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3802 -0.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3332 -0.5907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3320 -1.4213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0469 -1.8356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3425 -0.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8029 -0.1830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0533 0.2339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 9 8 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 11 1 0 0 0 0 + 8 10 1 1 0 0 0 + 1 2 1 0 0 0 0 + 17 18 2 0 0 0 0 + 3 4 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 22 2 0 0 0 0 + 4 5 2 0 0 0 0 + 21 20 2 0 0 0 0 + 20 17 1 0 0 0 0 + 21 22 1 0 0 0 0 + 5 1 1 0 0 0 0 + 6 1 1 1 0 0 0 + 11 12 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 8 1 0 0 0 0 + 8 6 1 0 0 0 0 + 6 12 1 0 0 0 0 + 6 7 1 6 0 0 0 + 15 24 1 0 0 0 0 + 12 13 1 0 0 0 0 + 17 25 1 0 0 0 0 + 2 3 2 0 0 0 0 + 24 26 3 0 0 0 0 +M END +> <Name> +Finrozole + +> <MolecularFormula> +C18H15FN4O + +> <MolecularWeight> +322.34 + +> <ExactMass> +322.1230 + +> <HeavyAtoms> +24 + +> <Rings> +3 + +> <AromaticRings> +3 + +> <MolecularVolume> +282.64 + +> <RotatableBonds> +5 + +> <HydrogenBondDonors> +1 + +> <HydrogenBondAcceptors> +5 + +> <SLogP> +2.77 + +> <SMR> +85.94 + +> <TPSA> +74.73 + +> <Fsp3Carbons> +0.17 + +> <Sp3Carbons> +3 + +> <MolecularComplexity> +52 + +$$$$ +Pentagestrone + NPC 12051113412D + + 29 33 0 0 1 0 999 V2000 + 2.4176 -2.9084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7638 -2.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5855 -2.0850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2884 -1.4853 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.3001 -2.3103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7733 -0.8179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2884 -0.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5038 -0.4054 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.7893 0.0071 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.7893 0.8321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0749 1.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6396 0.8321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3541 1.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0686 0.8321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0686 0.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3541 -0.4054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6396 0.0071 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.6396 -0.8179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0749 -0.4054 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.0749 -1.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7893 -1.6429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5038 -1.2304 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.4450 -2.0533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7830 1.2446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7830 2.0696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1156 2.5545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3705 3.3391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1955 3.3391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4505 2.5545 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 6 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 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 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 12 17 1 0 0 0 0 + 17 18 1 1 0 0 0 + 17 19 1 0 0 0 0 + 9 19 1 0 0 0 0 + 19 20 1 6 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 4 22 1 0 0 0 0 + 8 22 1 0 0 0 0 + 22 23 1 6 0 0 0 + 14 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 + 28 29 1 0 0 0 0 + 25 29 1 0 0 0 0 +M END +> <Name> +Pentagestrone + +> <MolecularFormula> +C26H38O3 + +> <MolecularWeight> +398.58 + +> <ExactMass> +398.2821 + +> <HeavyAtoms> +29 + +> <Rings> +5 + +> <AromaticRings> +0 + +> <MolecularVolume> +415.01 + +> <RotatableBonds> +3 + +> <HydrogenBondDonors> +1 + +> <HydrogenBondAcceptors> +3 + +> <SLogP> +6.30 + +> <SMR> +115.16 + +> <TPSA> +46.53 + +> <Fsp3Carbons> +0.81 + +> <Sp3Carbons> +21 + +> <MolecularComplexity> +42 + +$$$$ +Mepitiostane + NPC 12051113412D + + 34 39 0 0 0 0 999 V2000 + -0.3052 -0.9802 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.0241 -0.5741 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.4190 -0.5586 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.3052 -1.8052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7457 -0.9802 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.0241 0.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4009 0.2664 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.1948 -0.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0241 -2.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7457 -1.8052 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.4491 -0.5741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9552 -0.1836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3207 0.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1793 0.5198 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.6077 1.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6577 -0.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4491 -2.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1707 -0.9802 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.4509 1.3164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1707 -1.8052 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.8923 -1.3991 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2577 1.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9043 0.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5293 2.2293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8931 2.2914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5793 1.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3543 2.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1302 2.2914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0957 -0.1836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2311 -1.3707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6259 -1.3552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5311 -2.5991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1707 -0.1552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1707 -2.6302 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 1 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 + 18 21 1 0 0 0 0 + 19 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 24 1 0 0 0 0 + 22 25 1 0 0 0 0 + 23 26 1 0 0 0 0 + 24 27 1 0 0 0 0 + 25 28 1 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 + 20 21 1 0 0 0 0 + 26 27 1 0 0 0 0 + 1 29 1 1 0 0 0 + 2 30 1 6 0 0 0 + 3 31 1 6 0 0 0 + 10 32 1 6 0 0 0 + 18 33 1 1 0 0 0 + 20 34 1 1 0 0 0 +M END +> <Name> +Mepitiostane + +> <MolecularFormula> +C25H40O2S + +> <MolecularWeight> +404.65 + +> <ExactMass> +404.2749 + +> <HeavyAtoms> +28 + +> <Rings> +6 + +> <AromaticRings> +0 + +> <MolecularVolume> +402.99 + +> <RotatableBonds> +3 + +> <HydrogenBondDonors> +0 + +> <HydrogenBondAcceptors> +2 + +> <SLogP> +7.57 + +> <SMR> +117.41 + +> <TPSA> +18.46 + +> <Fsp3Carbons> +1.00 + +> <Sp3Carbons> +25 + +> <MolecularComplexity> +41 + +$$$$