diff data/Sample2.sdf @ 0:4816e4a8ae95 draft default tip

Uploaded
author deepakjadmin
date Wed, 20 Jan 2016 09:23:18 -0500
parents
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--- /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 @@
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+M  END
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+
+$$$$
+Roxifiban
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+M  END
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+$$$$
+Salazosulfadimidine
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+M  END
+>  <Name>
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+$$$$
+Triamcinolone benetonide
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+ 44 45  1  1  0  0  0
+M  END
+>  <Name>
+Sizofiran
+
+> <MolecularFormula>
+C24H42O21
+
+> <MolecularWeight>
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+
+> <ExactMass>
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+
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+
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+
+> <Sp3Carbons>
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+
+> <MolecularComplexity>
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+
+$$$$
+Gadobenic
+  NPC     12051113412D          
+
+ 36 36  0  0  0  0            999 V2000
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+ 34 36  2  0  0  0  0
+M  END
+>  <Name>
+Gadobenic
+
+> <MolecularFormula>
+C22H31N3O11
+
+> <MolecularWeight>
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+
+> <ExactMass>
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+
+> <HeavyAtoms>
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+
+> <Rings>
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+
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+
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+
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+
+> <HydrogenBondDonors>
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+
+> <HydrogenBondAcceptors>
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+
+> <SLogP>
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+
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+
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+
+> <Fsp3Carbons>
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+
+> <Sp3Carbons>
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+
+> <MolecularComplexity>
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+
+$$$$
+Flunarizine
+  NPC     12051113412D          
+
+ 30 33  0  0  0  0            999 V2000
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+ 29 30  2  0  0  0  0
+M  END
+>  <Name>
+Flunarizine
+
+> <MolecularFormula>
+C26H26F2N2
+
+> <MolecularWeight>
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+
+> <ExactMass>
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+
+> <HeavyAtoms>
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+
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+
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+
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+
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+
+> <SLogP>
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+
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+
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+
+> <Fsp3Carbons>
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+
+> <Sp3Carbons>
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+
+> <MolecularComplexity>
+38
+
+$$$$
+Estramustine phosphate
+  NPC     12051113412D          
+
+ 33 36  0  0  1  0            999 V2000
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+ 30 31  1  0  0  0  0
+ 30 32  1  0  0  0  0
+ 30 33  2  0  0  0  0
+M  END
+>  <Name>
+Estramustine phosphate
+
+> <MolecularFormula>
+C23H32Cl2NO6P
+
+> <MolecularWeight>
+520.38
+
+> <ExactMass>
+519.1344
+
+> <HeavyAtoms>
+33
+
+> <Rings>
+4
+
+> <AromaticRings>
+1
+
+> <MolecularVolume>
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+
+> <RotatableBonds>
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+
+> <HydrogenBondDonors>
+2
+
+> <HydrogenBondAcceptors>
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+
+> <SLogP>
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+
+> <SMR>
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+
+> <TPSA>
+96.30
+
+> <Fsp3Carbons>
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+
+> <Sp3Carbons>
+16
+
+> <MolecularComplexity>
+67
+
+$$$$
+Saperconazole
+  NPC     12051113412D          
+
+ 50 56  0  0  1  0            999 V2000
+    2.0537   -9.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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+$$$$
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+M  END
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+ 47 52  0  0  0  0            999 V2000
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+M  CHG  1   3   1
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+ 37 43  0  0  0  0            999 V2000
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+M  END
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+M  END
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+M  END
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+
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+
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+$$$$
+Clofarabine
+  NPC     12051113412D          
+
+ 20 22  0  0  1  0            999 V2000
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+M  END
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+
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+$$$$
+Clindamycin
+  NPC     12051113412D          
+
+ 33 34  0  0  0  0            999 V2000
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+M  END
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+$$$$
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+M  END
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+M  END
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+$$$$
+Isospaglumic acid
+  NPC     12051113412D          
+
+ 21 20  0  0  1  0            999 V2000
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+M  END
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+
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+M  END
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+
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+
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+$$$$
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+M  END
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+$$$$
+Ciprostene
+  NPC     12051113412D          
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+M  END
+>  <Name>
+Ciprostene
+
+> <MolecularFormula>
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+
+> <MolecularWeight>
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+
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+
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+Hydroxyprogesterone caproate
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+Triclabendazole
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+Eprosartan
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+Desoxycorticosterone acetate
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+M  END
+>  <Name>
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+$$$$
+Sitogluside
+  NPC     12051113412D          
+
+ 44 48  0  0  0  0            999 V2000
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+M  CHG  1  13   1
+M  END
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+M  END
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+$$$$
+Estradiol valerate
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+M  END
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+
+> <MolecularComplexity>
+52
+
+$$$$
+Phenazocine
+  NPC     12051113412D          
+
+ 24 27  0  0  1  0            999 V2000
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+ 19 24  1  0  0  0  0
+M  END
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+Phenazocine
+
+> <MolecularFormula>
+C22H27NO
+
+> <MolecularWeight>
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+
+> <ExactMass>
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+
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+
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+
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+
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+
+> <Fsp3Carbons>
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+
+> <Sp3Carbons>
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+
+> <MolecularComplexity>
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+
+$$$$
+Carsatrin
+  NPC     12051113412D          
+
+ 35 39  0  0  0  0            999 V2000
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+M  END
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+
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+
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+
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+
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+
+$$$$
+Hydrocortisone cypionate
+  NPC     12051113412D          
+
+ 35 39  0  0  1  0            999 V2000
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+M  END
+>  <Name>
+Hydrocortisone cypionate
+
+> <MolecularFormula>
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+
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+
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+
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+
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+
+$$$$
+Chlormadinone
+  NPC     12051113412D          
+
+ 25 28  0  0  1  0            999 V2000
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