Mercurial > repos > deepakjadmin > mayatool3_test3
diff mayachemtools/data/Sample1.sdf @ 0:73ae111cf86f draft
Uploaded
| author | deepakjadmin |
|---|---|
| date | Wed, 20 Jan 2016 11:55:01 -0500 |
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| children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/mayachemtools/data/Sample1.sdf Wed Jan 20 11:55:01 2016 -0500 @@ -0,0 +1,12230 @@ +Spirilene + NPC 12051113412D + + 29 32 0 0 0 0 999 V2000 + 9.2769 6.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6077 5.8095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6951 5.0190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9460 5.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8586 5.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5658 6.7088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9879 6.7088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2769 7.9635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8590 10.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8172 6.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1479 10.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7408 6.0605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5658 10.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5658 7.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9879 7.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4369 10.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1479 9.2142 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H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0099 -1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 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 + 5 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 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 + 13 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 7 17 1 0 0 0 0 + 11 17 1 0 0 0 0 + 8 18 1 0 0 0 0 + 3 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 + 3 21 1 0 0 0 0 + 21 22 1 1 0 0 0 + 21 23 1 6 0 0 0 + 23 24 3 0 0 0 0 + 17 25 1 1 0 0 0 + 7 26 1 6 0 0 0 + 8 27 1 1 0 0 0 + 18 28 1 6 0 0 0 + 3 2 1 1 0 0 0 +M END +> <Name> +Etonogestrel + +> <MolecularFormula> +C22H28O2 + +> <MolecularWeight> +324.46 + +> <ExactMass> +324.2089 + +> <HeavyAtoms> +24 + +> <Rings> +4 + +> <AromaticRings> +0 + +> <MolecularVolume> +344.10 + +> <RotatableBonds> +1 + +> <HydrogenBondDonors> +1 + +> <HydrogenBondAcceptors> +2 + +> <SLogP> +4.34 + +> <SMR> +95.53 + +> <TPSA> +37.30 + +> <Fsp3Carbons> +0.68 + +> <Sp3Carbons> +15 + +> <MolecularComplexity> +43 + +$$$$ +Diacetylmorphine + NPC 12051113412D + + 29 33 0 0 0 0 999 V2000 + 0.1416 -0.0666 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.1443 0.7578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5828 -0.4802 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.8549 -0.4913 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.1416 -0.9410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5607 1.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8549 1.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1741 0.3358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5828 -1.3128 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.5710 -0.0666 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.8466 -1.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6598 -0.9410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5607 1.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5710 0.7578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8549 1.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1138 -1.7181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2656 -1.8180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1261 -0.4913 0.0000 N 0 0 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1.3959 -2.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5393 -2.0740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1275 -1.3591 0.0000 C 0 0 0 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 0 0 0 0 0 0 0 0 0 0 0 + 0.0773 0.5912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4796 1.3115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0570 2.0200 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.4593 2.7403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0367 3.4488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7882 3.4371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4390 4.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0164 4.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4187 5.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2436 5.6096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0888 6.4200 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0148 5.9028 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6662 4.9011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2639 4.1808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7679 2.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1702 1.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9951 1.2763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4178 1.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0154 2.7051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1905 2.7169 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 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 + 7 9 1 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 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 + 10 16 1 0 0 0 0 + 15 17 1 1 0 0 0 + 12 17 1 6 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 1 0 0 0 + 21 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 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+31 + +> <Rings> +3 + +> <AromaticRings> +1 + +> <MolecularVolume> +412.86 + +> <RotatableBonds> +9 + +> <HydrogenBondDonors> +5 + +> <HydrogenBondAcceptors> +9 + +> <SLogP> +1.95 + +> <SMR> +117.43 + +> <TPSA> +148.61 + +> <Fsp3Carbons> +0.55 + +> <Sp3Carbons> +12 + +> <MolecularComplexity> +62 + +$$$$ +Elzasonan + NPC 12051113412D + + 29 32 0 0 0 0 999 V2000 + 3.7519 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0374 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3229 0.8243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3229 1.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0374 2.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7519 1.6493 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0374 -0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4658 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1800 0.8261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8914 0.4160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6057 0.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6085 1.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8929 2.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.0663 -12.7161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 14.9330 -11.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.6441 -12.7161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 17.8192 -10.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.9330 -10.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2219 -10.2481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3853 -10.6664 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 12.6742 -10.2481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3853 -11.4612 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 11.9631 -10.6664 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 12.6742 -11.8795 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 14.0964 -11.8795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9631 -11.4612 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 11.2520 -10.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6742 -12.7161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2520 -11.8795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 18.5303 -10.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 18.5303 -9.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 19.2414 -10.6664 0.0000 C 0 0 0 0 0 0 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<RotatableBonds> +9 + +> <HydrogenBondDonors> +2 + +> <HydrogenBondAcceptors> +9 + +> <SLogP> +2.47 + +> <SMR> +119.95 + +> <TPSA> +128.03 + +> <Fsp3Carbons> +0.55 + +> <Sp3Carbons> +12 + +> <MolecularComplexity> +63 + +$$$$ +Tigemonam + NPC 12051113412D + + 28 29 0 0 0 0 999 V2000 + 3.8712 -2.6322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6971 -1.8063 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.8712 -1.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6971 -2.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4188 -4.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4736 -2.5988 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1320 -4.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7471 -4.1089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4104 -1.4016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1237 -1.8145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1619 -3.0535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0839 -4.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1601 -5.3854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3341 -5.3854 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8453 -4.5969 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<SLogP> +1.66 + +> <SMR> +156.41 + +> <TPSA> +205.76 + +> <Fsp3Carbons> +0.52 + +> <Sp3Carbons> +15 + +> <MolecularComplexity> +71 + +$$$$ +Ruboxistaurin + NPC 12051113412D + + 35 40 0 0 0 0 999 V2000 + -0.7895 2.7103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5337 1.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2020 1.4391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3016 3.3828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5298 3.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5593 4.1661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1131 4.6542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7854 4.1661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0177 2.7104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4288 1.4329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7566 1.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4288 0.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2021 0.6141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7141 0.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4832 0.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7099 -0.6232 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 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<SLogP> +5.66 + +> <SMR> +117.32 + +> <TPSA> +38.01 + +> <Fsp3Carbons> +0.39 + +> <Sp3Carbons> +9 + +> <MolecularComplexity> +58 + +$$$$ +Rotigotine + NPC 12051113412D + + 22 24 0 0 1 0 999 V2000 + -3.5724 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1434 -0.4125 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0 + -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0392 -1.7269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5912 -2.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1787 -3.0545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6282 -2.8830 0.0000 S 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 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8579 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5724 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1434 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4289 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 7 11 1 0 0 0 0 + 12 4 1 6 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 + 12 17 1 0 0 0 0 + 16 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 + 15 21 1 0 0 0 0 + 21 22 1 0 0 0 0 +M END +> <Name> +Rotigotine + +> <MolecularFormula> +C19H25NOS + +> <MolecularWeight> +315.47 + +> <ExactMass> +315.1657 + +> <HeavyAtoms> +22 + +> <Rings> +3 + +> <AromaticRings> +2 + +> <MolecularVolume> +303.48 + +> <RotatableBonds> +6 + +> <HydrogenBondDonors> +1 + +> <HydrogenBondAcceptors> +2 + +> <SLogP> +5.12 + +> <SMR> +95.30 + +> <TPSA> +23.47 + +> <Fsp3Carbons> +0.47 + +> <Sp3Carbons> +9 + +> <MolecularComplexity> +58 + +$$$$ +Fluoxymesterone + NPC 12051113412D + + 26 29 0 0 1 0 999 V2000 + 2.0292 1.0181 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.0409 1.8430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5142 0.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0292 -0.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2446 -0.0618 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.5301 -0.4743 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.5301 -1.2993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1843 -1.7118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8988 -1.2993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6133 -1.7118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3277 -1.2993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0422 -1.7118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3277 -0.4743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6133 -0.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8988 -0.4743 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.8772 0.3504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1843 -0.0618 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.1939 -0.8868 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1843 0.7632 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.8988 1.1757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5301 1.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2446 0.7632 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.1859 1.5861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2446 -0.8868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5301 0.3507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7437 1.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 1 0 0 0 + 1 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 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 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 + 9 15 1 0 0 0 0 + 15 16 1 1 0 0 0 + 15 17 1 0 0 0 0 + 6 17 1 0 0 0 0 + 17 18 1 6 0 0 0 + 17 19 1 0 0 0 0 + 19 20 1 1 0 0 0 + 19 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 1 22 1 0 0 0 0 + 5 22 1 0 0 0 0 + 22 23 1 1 0 0 0 + 5 24 1 6 0 0 0 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-2.6412 -1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3557 -1.9958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6412 -0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9267 -0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2123 -0.7583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.2249 0.0665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4978 -0.3458 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.5131 -1.1707 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4978 0.4792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.2123 0.8917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2167 0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9312 0.4792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.8724 1.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7158 0.7341 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.1912 1.4083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7275 1.5590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4477 1.9614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0189 1.9816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0306 2.8065 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2167 0.0667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9312 -1.1708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 6 0 0 0 + 2 3 1 0 0 0 0 + 4 3 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 2 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 + 8 14 1 0 0 0 0 + 14 15 1 1 0 0 0 + 14 16 1 0 0 0 0 + 5 16 1 0 0 0 0 + 16 17 1 6 0 0 0 + 16 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 + 4 21 1 0 0 0 0 + 21 22 1 1 0 0 0 + 21 23 1 0 0 0 0 + 2 23 1 0 0 0 0 + 23 24 1 6 0 0 0 + 23 25 1 1 0 0 0 + 25 26 2 0 0 0 0 + 25 27 1 0 0 0 0 + 27 28 1 0 0 0 0 + 5 29 1 1 0 0 0 + 4 30 1 6 0 0 0 +M END +> <Name> +Mometasone + +> <MolecularFormula> +C22H28Cl2O4 + +> <MolecularWeight> +427.36 + +> <ExactMass> +426.1365 + +> <HeavyAtoms> +28 + +> <Rings> +4 + +> <AromaticRings> +0 + +> <MolecularVolume> +394.74 + +> <RotatableBonds> +2 + +> <HydrogenBondDonors> +2 + +> <HydrogenBondAcceptors> +4 + +> <SLogP> +4.56 + +> <SMR> +110.35 + +> <TPSA> +74.60 + +> <Fsp3Carbons> +0.73 + +> <Sp3Carbons> +16 + +> <MolecularComplexity> +48 + +$$$$ +Femoxetine + NPC 12051113412D + + 23 25 0 0 1 0 999 V2000 + 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 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 + 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2868 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5724 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2868 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8579 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1434 -2.8875 0.0000 C 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 + 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 1 1 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 9 15 1 0 0 0 0 + 15 16 1 6 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 + 20 21 2 0 0 0 0 + 16 21 1 0 0 0 0 + 6 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 3 23 1 0 0 0 0 +M END +> <Name> +Femoxetine + +> <MolecularFormula> +C20H25NO2 + +> <MolecularWeight> +311.42 + +> <ExactMass> +311.1885 + +> <HeavyAtoms> +23 + +> <Rings> +3 + +> <AromaticRings> +2 + +> <MolecularVolume> +308.42 + +> <RotatableBonds> +5 + +> <HydrogenBondDonors> +0 + +> <HydrogenBondAcceptors> +3 + +> <SLogP> +4.66 + +> <SMR> +94.75 + +> <TPSA> +21.70 + +> <Fsp3Carbons> +0.40 + +> <Sp3Carbons> +8 + +> <MolecularComplexity> +53 + +$$$$ +Lonafarnib + NPC 12051113412D + + 36 40 0 0 1 0 999 V2000 + 0.1153 5.6850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5969 5.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3136 5.6772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5924 4.4436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3046 4.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3001 3.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5834 2.7936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5789 1.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1378 1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8500 1.9764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1423 0.7350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5699 0.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5654 -0.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1513 -0.9149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8635 -0.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8590 0.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 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+> <RotatableBonds> +9 + +> <HydrogenBondDonors> +1 + +> <HydrogenBondAcceptors> +9 + +> <SLogP> +5.07 + +> <SMR> +138.71 + +> <TPSA> +111.01 + +> <Fsp3Carbons> +0.36 + +> <Sp3Carbons> +10 + +> <MolecularComplexity> +71 + +$$$$ +Sertraline + NPC 12051113412D + + 20 22 0 0 0 0 999 V2000 + -0.2585 -5.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2585 -5.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4541 -6.2563 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.4541 -4.6047 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.1669 -5.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1653 -5.8457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8768 -6.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5907 -5.8461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5883 -5.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8760 -4.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4462 -3.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4462 -7.0822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1599 -3.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1524 -2.5359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4327 -2.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2809 -2.5531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2699 -3.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4254 -1.3013 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8643 -2.1147 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1595 -7.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9 10 2 0 0 0 0 + 10 5 1 0 0 0 0 + 4 11 1 1 0 0 0 + 1 2 1 0 0 0 0 + 3 12 1 1 0 0 0 + 5 6 2 0 0 0 0 + 11 13 2 0 0 0 0 + 1 4 1 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 + 2 3 1 0 0 0 0 + 15 16 1 0 0 0 0 + 7 8 2 0 0 0 0 + 16 17 2 0 0 0 0 + 17 11 1 0 0 0 0 + 3 6 1 0 0 0 0 + 15 18 1 0 0 0 0 + 8 9 1 0 0 0 0 + 14 19 1 0 0 0 0 + 5 4 1 0 0 0 0 + 12 20 1 0 0 0 0 +M END +> <Name> +Sertraline + +> <MolecularFormula> +C17H17Cl2N + +> <MolecularWeight> +306.23 + +> <ExactMass> +305.0738 + +> <HeavyAtoms> +20 + +> <Rings> +3 + +> <AromaticRings> +2 + +> <MolecularVolume> +269.36 + +> <RotatableBonds> +2 + +> <HydrogenBondDonors> +1 + +> <HydrogenBondAcceptors> +1 + +> <SLogP> +5.18 + +> <SMR> 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N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2067 1.0620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9231 0.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4368 -2.2239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1531 -1.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8694 -2.2197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1572 -0.9870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6955 -2.7944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4826 -2.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1947 -2.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9069 -2.7986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9028 -3.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6190 -2.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6149 -1.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3312 -2.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1280 0.2055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1175 -1.2025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7 8 2 0 0 0 0 + 15 16 1 0 0 0 0 + 8 17 1 0 0 0 0 + 16 17 1 0 0 0 0 + 14 4 1 1 0 0 0 + 8 9 1 0 0 0 0 + 1 18 1 0 0 0 0 + 4 5 1 0 0 0 0 + 18 19 1 0 0 0 0 + 9 10 2 0 0 0 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1.1481 -1.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1289 -0.8820 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.8458 -1.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5641 -0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5747 -0.0769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8666 0.3464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8630 1.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1409 1.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4236 1.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4634 0.3551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1535 -0.0620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.2678 0.0121 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8128 0.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6360 0.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0395 1.3643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8613 1.3177 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6198 2.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7953 2.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3892 1.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3107 -0.8140 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.9716 -0.3152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3876 -1.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1535 0.7630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8941 -1.3973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6910 -1.1838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6805 -2.1942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2743 -1.7672 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 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 + 12 11 1 0 0 0 0 + 3 12 1 0 0 0 0 + 7 12 1 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 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 16 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 10 20 1 0 0 0 0 + 14 20 2 0 0 0 0 + 13 21 1 0 0 0 0 + 21 22 1 1 0 0 0 + 21 23 1 0 0 0 0 + 3 23 1 0 0 0 0 + 12 24 1 6 0 0 0 + 21 25 1 6 0 0 0 + 25 26 1 0 0 0 0 + 25 27 2 0 0 0 0 + 26 28 1 0 0 0 0 +M END +> <Name> +Brovincamine + +> <MolecularFormula> +C21H25BrN2O3 + +> <MolecularWeight> 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<MolecularComplexity> +51 + +$$$$ +Viquidil + NPC 12051113412D + + 24 26 0 0 0 0 999 V2000 + 0.9621 -1.5016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9609 -2.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6765 -2.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6747 -1.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3909 -1.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3917 -2.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1077 -2.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8235 -2.3219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8187 -1.4910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1020 -1.0834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1094 -3.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3951 -3.9774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8255 -3.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5382 -3.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2515 -3.9668 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.2522 -4.7899 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 5.9613 -5.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6744 -4.7887 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6738 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<HydrogenBondDonors> +1 + +> <HydrogenBondAcceptors> +4 + +> <SLogP> +4.19 + +> <SMR> +97.50 + +> <TPSA> +51.22 + +> <Fsp3Carbons> +0.40 + +> <Sp3Carbons> +8 + +> <MolecularComplexity> +63 + +$$$$ +Tipredane + NPC 12051113412D + + 30 33 0 0 0 0 999 V2000 + -0.5966 -0.1827 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.1142 -0.5966 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.3189 -0.5966 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.5966 0.6337 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.6051 -0.7536 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8279 -0.1827 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.1142 -1.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3189 -1.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0268 -0.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3189 0.2312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1142 1.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3189 1.0477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8279 0.6337 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.6072 -0.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5966 -1.8384 0.0000 C 0 0 0 0 0 0 0 0 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N 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8331 -4.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1175 -3.9466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5715 -5.5765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5715 -6.4017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2838 -6.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9960 -6.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9960 -5.5765 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2838 -5.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8547 -6.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1378 -6.3976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8505 -7.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7054 -5.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4181 -5.5807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1308 -5.1723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8435 -5.5849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5562 -5.1764 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2689 -5.5890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9816 -5.1806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6943 -5.5932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5450 -3.9385 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0 0 2 0 0 0 0 0 0 0 0 0 + 3.2317 0.4843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6609 0.4896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5164 0.0698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7998 0.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8015 1.3076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0857 1.7197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3695 1.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3734 0.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0898 0.0657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2110 -2.2117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5623 -3.9220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9457 0.9002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12 16 2 0 0 0 0 + 7 8 2 0 0 0 0 + 14 17 2 0 0 0 0 + 3 4 1 0 0 0 0 + 14 18 2 0 0 0 0 + 8 9 1 0 0 0 0 + 4 19 1 6 0 0 0 + 4 5 1 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 + 5 1 1 0 0 0 0 + 21 22 1 0 0 0 0 + 10 11 1 0 0 0 0 + 21 23 1 6 0 0 0 + 1 2 1 0 0 0 0 + 22 24 1 0 0 0 0 + 11 12 1 0 0 0 0 + 24 25 1 0 0 0 0 + 3 6 1 0 0 0 0 + 25 26 2 0 0 0 0 + 12 13 1 0 0 0 0 + 26 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0 0 0 0 0 0 0 0 0 + -0.9504 2.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5487 0.7889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3793 0.6313 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.3793 1.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6648 1.8688 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.2359 1.8688 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.2359 2.6938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9761 2.8294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8009 2.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0336 1.4563 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.8586 1.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5487 2.1237 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.2359 1.0438 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.9504 -0.1938 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.5227 -0.6063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3793 2.2813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5786 3.5523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2283 3.5178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3737 2.1237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2359 0.2188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3670 -0.7771 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9504 0.6313 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.9504 1.4563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6648 1.0438 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.6648 0.2188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 1 9 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 + 30 9 1 0 0 0 0 + 9 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 20 1 0 0 0 0 + 20 28 1 0 0 0 0 + 28 19 1 0 0 0 0 + 30 28 1 0 0 0 0 + 11 30 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 12 1 0 0 0 0 + 18 12 1 0 0 0 0 + 12 19 1 0 0 0 0 + 19 8 1 0 0 0 0 + 18 16 1 0 0 0 0 + 8 16 1 0 0 0 0 + 3 21 2 0 0 0 0 + 9 10 1 1 0 0 0 + 11 22 1 1 0 0 0 + 12 13 1 1 0 0 0 + 18 14 1 1 0 0 0 + 14 23 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 24 1 0 0 0 0 + 16 17 1 6 0 0 0 + 18 25 1 6 0 0 0 + 19 26 1 6 0 0 0 + 20 27 1 6 0 0 0 + 28 29 1 1 0 0 0 + 30 31 1 6 0 0 0 +M END +> <Name> +Alclometasone + +> <MolecularFormula> +C22H29ClO5 + +> <MolecularWeight> +408.92 + +> <ExactMass> +408.1704 + +> <HeavyAtoms> +28 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0 0 0 0 0 0 0 + -0.1852 1.7275 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0 + -1.5007 1.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3119 -0.4018 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.3626 -0.5811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0507 -1.9803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6372 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6998 0.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5592 2.1735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0395 -0.3950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.5706 -2.6594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0890 -0.3495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9980 -1.7644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3376 2.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1247 -1.2871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8634 -0.5370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2668 0.3921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0707 1.6763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0195 2.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0968 -1.8879 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 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C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5215 -5.7332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2363 -6.4508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6576 -6.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7375 -5.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5927 -4.8082 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.3856 -4.5767 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.4123 -3.7511 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.6326 -3.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1301 -4.1254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3130 -5.5853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3999 -2.6786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2092 -3.5376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7677 -4.8082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2578 -4.7963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6790 -4.8337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7 8 1 0 0 0 0 + 15 16 1 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 + 4 5 1 0 0 0 0 + 18 19 1 0 0 0 0 + 12 22 2 0 0 0 0 + 2 10 2 0 0 0 0 + 13 20 1 6 0 0 0 + 2 3 1 0 0 0 0 + 15 21 1 6 0 0 0 + 7 11 2 0 0 0 0 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+Dydrogesterone + NPC 12051113412D + + 27 30 0 0 0 0 999 V2000 + -0.3510 -0.1329 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.3543 -0.5144 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.0663 -0.5519 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.3510 0.6711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0697 -0.1056 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.3543 -1.3627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0663 -1.3865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7852 -0.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2639 0.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3270 1.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0697 0.7222 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.8703 -0.3373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2997 -1.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7579 -1.8124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4767 -0.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8362 0.9913 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.8993 1.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3302 0.3543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4869 -1.4241 0.0000 C 0 0 0 0 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<HydrogenBondAcceptors> +5 + +> <SLogP> +2.58 + +> <SMR> +99.60 + +> <TPSA> +91.67 + +> <Fsp3Carbons> +0.68 + +> <Sp3Carbons> +15 + +> <MolecularComplexity> +47 + +$$$$ +Permethrin + NPC 12051113412D + + 26 28 0 0 0 0 999 V2000 + -3.4305 0.1833 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.5279 0.1833 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.9826 0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2131 -0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6535 -0.0599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6208 1.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3445 1.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2131 -1.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8145 0.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6535 -0.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0029 -1.6324 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4305 -1.6324 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0317 0.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7192 0.3491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4243 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7192 1.1741 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0 0 0 0 0 0 0 0 0 0 0 0 + -1.8482 -2.5447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5688 -1.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2897 -0.4828 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.4172 0.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5688 -0.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4308 -3.1309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0068 -0.0793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3034 1.1689 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.0172 0.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7206 -0.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3069 1.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0276 2.3965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4034 2.4170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7413 1.9792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.4585 2.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7309 1.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1654 1.9689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4412 0.7414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0034 -0.8966 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 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-5.7898 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 6.3525 -6.6025 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 7.1584 -5.4557 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.6513 -5.3770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3493 -5.0558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6513 -7.0284 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 7.8728 -5.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1584 -4.7479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9370 -5.7898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9370 -6.6025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6513 -7.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2127 -7.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9370 -8.2768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2127 -7.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4986 -6.6025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4986 -8.2768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7711 -7.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7711 -7.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0536 -8.2768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5481 -4.6483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2251 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0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8089 0.5326 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.5921 -0.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6151 -1.9339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3329 -1.5209 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.0421 -0.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3329 0.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0968 0.9455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5921 0.7917 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.8914 1.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0791 0.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0421 -1.9339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7626 -0.6950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.8484 1.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7626 -1.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4803 -0.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6572 1.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4803 -1.9339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9136 2.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2098 1.1364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7196 2.7057 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<HydrogenBondDonors> +0 + +> <HydrogenBondAcceptors> +3 + +> <SLogP> +5.45 + +> <SMR> +101.96 + +> <TPSA> +43.37 + +> <Fsp3Carbons> +0.91 + +> <Sp3Carbons> +21 + +> <MolecularComplexity> +34 + +$$$$ +Enalapril + NPC 12051113412D + + 27 28 0 0 1 0 999 V2000 + -1.3879 2.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6807 2.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6951 1.5556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0121 1.1308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7336 1.5307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0024 0.3059 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.7239 -0.0941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4311 0.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1526 -0.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1670 -0.8941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8886 -1.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5958 -0.8691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5813 -0.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8598 0.3557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7048 -0.1190 0.0000 N 0 0 0 0 0 0 0 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<HydrogenBondDonors> +3 + +> <HydrogenBondAcceptors> +7 + +> <SLogP> +0.83 + +> <SMR> +68.87 + +> <TPSA> +112.67 + +> <Fsp3Carbons> +0.56 + +> <Sp3Carbons> +5 + +> <MolecularComplexity> +73 + +$$$$ +Biapenem + NPC 12051113412D + + 26 29 0 0 0 0 999 V2000 + 0.3141 -0.5763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1709 -1.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1709 0.0912 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.9555 -0.1638 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.9555 -0.9888 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7805 -0.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7805 -0.1638 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.8211 2.3371 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1567 1.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0006 2.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8291 1.4439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5436 1.0314 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 + 2.3720 0.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5516 0.1382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2160 0.8919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 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