# compounds

name: [NO NAME]
definition_checksum: 05ee4e72f24adde785ddf0d4b55e78fd
format: sdf
definition:
[NO NAME]
  Mrv0541 04221219462D          
Created with ChemWriter - http://chemwriter.com
 91 96  0  0  1  0            999 V2000
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M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00014

> <SMILES>
CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C59H84N18O14/c1-31(2)22-40(49(82)68-39(12-8-20-64-57(60)61)56(89)77-21-9-13-46(77)55(88)75-76-58(62)90)69-54(87)45(29-91-59(3,4)5)74-50(83)41(23-32-14-16-35(79)17-15-32)70-53(86)44(28-78)73-51(84)42(24-33-26-65-37-11-7-6-10-36(33)37)71-52(85)43(25-34-27-63-30-66-34)72-48(81)38-18-19-47(80)67-38/h6-7,10-11,14-17,26-27,30-31,38-46,65,78-79H,8-9,12-13,18-25,28-29H2,1-5H3,(H,63,66)(H,67,80)(H,68,82)(H,69,87)(H,70,86)(H,71,85)(H,72,81)(H,73,84)(H,74,83)(H,75,88)(H4,60,61,64)(H3,62,76,90)/t38-,39-,40-,41-,42-,43-,44-,45+,46-/m0/s1

> <INCHI_KEY>
InChIKey=BLCLNMBMMGCOAS-URPVMXJPSA-N

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
131.22118283534343

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_EXACT_MASS>
1268.641439486

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C59H84N18O14

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-[(2S)-2-[(2S)-2-[(2R)-3-(tert-butoxy)-2-[(2S)-2-[(2S)-3-hydroxy-2-[(2S)-2-[(2S)-3-(1H-imidazol-5-yl)-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}propanamido]-3-(1H-indol-3-yl)propanamido]propanamido]-3-(4-hydroxyphenyl)propanamido]propanamido]-4-methylpentanamido]-5-[(diaminomethylidene)amino]pentanoyl]-N-(carbamoylamino)pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
0.30

> <JCHEM_LOGP>
-5.17557331843203

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MASS>
1269.4105

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
9.818594492171766

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.267832115311407

> <JCHEM_PKA_STRONGEST_BASIC>
10.816089522841512

> <JCHEM_POLAR_SURFACE_AREA>
495.8899999999997

> <JCHEM_REFRACTIVITY>
325.83880000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(2S)-2-[(2S)-2-[(2R)-3-(tert-butoxy)-2-[(2S)-2-[(2S)-3-hydroxy-2-[(2S)-2-[(2S)-3-(3H-imidazol-4-yl)-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}propanamido]-3-(1H-indol-3-yl)propanamido]propanamido]-3-(4-hydroxyphenyl)propanamido]propanamido]-4-methylpentanamido]-5-[(diaminomethylidene)amino]pentanoyl]-N-(carbamoylamino)pyrrolidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00014

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Goserelin

> <BRANDS>
Zoladex

> <SALTS>
Goserelin acetate

$$$$


name: [NO NAME]
definition_checksum: 66078905d00681fd29a1fae8d1267ec4
format: sdf
definition:
[NO NAME]
  Mrv0541 04221221522D          
Created with ChemWriter - http://chemwriter.com
 74 77  0  0  1  0            999 V2000
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    3.5503   -7.4601    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2693   -7.8646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00035

> <SMILES>
NC(=O)CC[C@@H]1NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C46H64N14O12S2/c47-35(62)15-14-29-40(67)58-32(22-36(48)63)43(70)59-33(45(72)60-18-5-9-34(60)44(71)56-28(8-4-17-52-46(50)51)39(66)53-23-37(49)64)24-74-73-19-16-38(65)54-30(21-26-10-12-27(61)13-11-26)41(68)57-31(42(69)55-29)20-25-6-2-1-3-7-25/h1-3,6-7,10-13,28-34,61H,4-5,8-9,14-24H2,(H2,47,62)(H2,48,63)(H2,49,64)(H,53,66)(H,54,65)(H,55,69)(H,56,71)(H,57,68)(H,58,67)(H,59,70)(H4,50,51,52)/t28-,29-,30-,31-,32-,33-,34-/m0/s1

> <INCHI_KEY>
InChIKey=NFLWUMRGJYTJIN-NXBWRCJVSA-N

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
106.19431389130182

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_EXACT_MASS>
1068.426954962

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C46H64N14O12S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(2S)-1-{[(4R,7S,10S,13S,16S)-13-benzyl-10-(2-carbamoylethyl)-7-(carbamoylmethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}pyrrolidin-2-yl]formamido}-5-carbamimidamido-N-(carbamoylmethyl)pentanamide

> <ALOGPS_LOGP>
-1.04

> <JCHEM_LOGP>
-6.128255121522684

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MASS>
1069.217

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.344258946590854

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.496980961426173

> <JCHEM_PKA_STRONGEST_BASIC>
11.771940185101531

> <JCHEM_POLAR_SURFACE_AREA>
435.40999999999985

> <JCHEM_REFRACTIVITY>
279.7799

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
desmopressin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00035

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Desmopressin

> <SYNONYMS>
1-(3-mercaptopropionic acid)-8-D-arginine-vasopressin; 1-deamino-8-D-arginine vasopressin; 1-Desamino-8-D-arginine vasopressin; DDAVP; Desmopresina; Desmopressine; Desmopressinum

> <BRANDS>
Adiuretin; DDAVP; DesmoMelt; Minirin; Stimate

> <SALTS>
Desmopressin acetate

$$$$


name: [NO NAME]
definition_checksum: 8b048573ecd58bb116f5193ee88604d7
format: sdf
definition:
[NO NAME]
  Mrv0541 04221219592D          
Created with ChemWriter - http://chemwriter.com
102107  0  0  1  0            999 V2000
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M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00050

> <SMILES>
CC(C)C[C@H](NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@@H](CC1=CN=CC=C1)NC(=O)[C@@H](CC1=CC=C(Cl)C=C1)NC(=O)[C@@H](CC1=CC2=CC=CC=C2C=C1)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C70H92ClN17O14/c1-39(2)31-52(61(94)82-51(15-9-28-77-69(73)74)68(101)88-30-10-16-58(88)67(100)79-40(3)59(72)92)83-60(93)50(14-8-29-78-70(75)102)81-63(96)54(34-43-20-25-49(91)26-21-43)86-66(99)57(38-89)87-65(98)56(36-45-11-7-27-76-37-45)85-64(97)55(33-42-18-23-48(71)24-19-42)84-62(95)53(80-41(4)90)35-44-17-22-46-12-5-6-13-47(46)32-44/h5-7,11-13,17-27,32,37,39-40,50-58,89,91H,8-10,14-16,28-31,33-36,38H2,1-4H3,(H2,72,92)(H,79,100)(H,80,90)(H,81,96)(H,82,94)(H,83,93)(H,84,95)(H,85,97)(H,86,99)(H,87,98)(H4,73,74,77)(H3,75,78,102)/t40-,50-,51+,52+,53-,54+,55-,56-,57+,58+/m1/s1

> <INCHI_KEY>
InChIKey=SBNPWPIBESPSIF-MHWMIDJBSA-N

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
148.0903995678307

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_EXACT_MASS>
1429.669818444

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C70H92ClN17O14

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(2S)-5-carbamimidamido-1-[(2S)-2-{[(1R)-1-carbamoylethyl]carbamoyl}pyrrolidin-1-yl]-1-oxopentan-2-yl]-2-[(2R)-5-(carbamoylamino)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2R)-3-(4-chlorophenyl)-2-[(2R)-2-acetamido-3-(naphthalen-2-yl)propanamido]propanamido]-3-(pyridin-3-yl)propanamido]-3-hydroxypropanamido]-3-(4-hydroxyphenyl)propanamido]pentanamido]-4-methylpentanamide

> <ALOGPS_LOGP>
1.33

> <JCHEM_LOGP>
-1.7055381771284417

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MASS>
1431.038

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.590298082972675

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.49145482134492

> <JCHEM_PKA_STRONGEST_BASIC>
11.109391789497042

> <JCHEM_POLAR_SURFACE_AREA>
495.66999999999985

> <JCHEM_REFRACTIVITY>
384.1588000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cetrorelix

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00050

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Cetrorelix

> <SYNONYMS>
Cetrorelixum

> <BRANDS>
Cetrotide

> <SALTS>
Cetrorelix Acetate

$$$$


definition_checksum: d103c086e9d507784c0c5efe881e12d9
format: sdf
definition:
 
  Mrv0541 06161306402D          
 
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M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00091

> <SMILES>
CCC1NC(=O)C(C(O)C(C)C\C=C\C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)N(C)C(=O)C(NC(=O)C(CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+

> <INCHI_KEY>
InChIKey=PMATZTZNYRCHOR-IMVLJIQENA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
133.243698122054

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
1201.841368071

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C62H111N11O12

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
30-ethyl-33-[(4E)-1-hydroxy-2-methylhex-4-en-1-yl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-bis(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecone

> <ALOGPS_LOGP>
4.12

> <JCHEM_LOGP>
3.638157327333332

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MASS>
1202.6112

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.234112317341314

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.825701333808036

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3937129676327564

> <JCHEM_POLAR_SURFACE_AREA>
278.79999999999995

> <JCHEM_REFRACTIVITY>
327.1417

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclosporin A

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00091

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Cyclosporine

> <SYNONYMS>
Ciclosporin; CsA; CyA; Cyclosporin A

> <BRANDS>
Gengraf; Neoral ; Restasis ; Sandimmune ; Sangcya

$$$$


definition_checksum: af019f2a3d76c82bd35667b9d2bf7993
format: sdf
definition:
  Mrv0541 10031320352D          

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   10.9970   -8.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00093

> <SMILES>
NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O

> <INCHI_IDENTIFIER>
InChI=1/C46H65N13O11S2/c47-18-8-7-14-29(40(64)52-23-38(51)62)54-45(69)35-15-9-19-59(35)46(70)34-25-72-71-24-28(48)39(63)55-31(20-26-10-3-1-4-11-26)43(67)56-32(21-27-12-5-2-6-13-27)42(66)53-30(16-17-36(49)60)41(65)57-33(22-37(50)61)44(68)58-34/h1-6,10-13,28-35H,7-9,14-25,47-48H2,(H2,49,60)(H2,50,61)(H2,51,62)(H,52,64)(H,53,66)(H,54,69)(H,55,63)(H,56,67)(H,57,65)(H,58,68)/t28-,29-,30-,31-,32-,33-,34-,35-/s2

> <INCHI_KEY>
InChIKey=SFKQVVDKFKYTNA-YVGXZPIDNA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
103.93121703841666

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_EXACT_MASS>
1039.436791367

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C46H65N13O11S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-6-amino-2-{[(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-13,16-dibenzyl-10-(2-carbamoylethyl)-7-(carbamoylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl]pyrrolidin-2-yl]formamido}-N-(carbamoylmethyl)hexanamide

> <ALOGPS_LOGP>
-1.11

> <JCHEM_LOGP>
-5.835369634601158

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MASS>
1040.219

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
11.7997867962954

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.385350067635363

> <JCHEM_PKA_STRONGEST_BASIC>
10.176531109821177

> <JCHEM_POLAR_SURFACE_AREA>
405.3199999999998

> <JCHEM_REFRACTIVITY>
264.7915

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
felypressin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00093

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Felypressin

> <SYNONYMS>
2-(L-phenylalanine)-8-L-lysinevasopressin; Felipresina; Felypressin; Felypressine; Felypressinum; PLV-2

> <BRANDS>
Colupressine; Octapressin

$$$$


name: [NO NAME]
definition_checksum: 72b3351e88c6847073668ff4a22d6d95
format: sdf
definition:
[NO NAME]
  Mrv0541 04221221592D          
Created with ChemWriter - http://chemwriter.com
 71 75  0  0  1  0            999 V2000
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M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00104

> <SMILES>
C[C@@H](O)[C@@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)CC2=CC=CC=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@H](CC2=CNC3=C2C=CC=C3)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)O)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C49H66N10O10S2/c1-28(61)39(25-60)56-48(68)41-27-71-70-26-40(57-43(63)34(51)21-30-13-5-3-6-14-30)47(67)54-37(22-31-15-7-4-8-16-31)45(65)55-38(23-32-24-52-35-18-10-9-17-33(32)35)46(66)53-36(19-11-12-20-50)44(64)59-42(29(2)62)49(69)58-41/h3-10,13-18,24,28-29,34,36-42,52,60-62H,11-12,19-23,25-27,50-51H2,1-2H3,(H,53,66)(H,54,67)(H,55,65)(H,56,68)(H,57,63)(H,58,69)(H,59,64)/t28-,29?,34-,36+,37+,38-,39-,40+,41+,42+/m1/s1

> <INCHI_KEY>
InChIKey=DEQANNDTNATYII-RRCPSWKPSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
105.27526217411165

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_EXACT_MASS>
1018.440479762

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C49H66N10O10S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,7S,10S,13R,16S,19R)-19-[(2R)-2-amino-3-phenylpropanamido]-10-(4-aminobutyl)-16-benzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-7-(1-hydroxyethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carboxamide

> <ALOGPS_LOGP>
0.42

> <JCHEM_LOGP>
-1.4112649113972529

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MASS>
1019.239

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
11.802606911063746

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.401008168102587

> <JCHEM_PKA_STRONGEST_BASIC>
10.173664169156496

> <JCHEM_POLAR_SURFACE_AREA>
332.22

> <JCHEM_REFRACTIVITY>
269.76959999999985

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,7S,10S,13R,16S,19R)-19-[(2R)-2-amino-3-phenylpropanamido]-10-(4-aminobutyl)-16-benzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-7-(1-hydroxyethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00104

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Octreotide

> <SYNONYMS>
Octreotida; Octreotidum; Octrotide

> <BRANDS>
Sandostatin; Sandostatin LAR

> <SALTS>
Octreotide acetate

$$$$


definition_checksum: 586582b5f90c8cb923556c3b1131ab7f
format: sdf
definition:
  Mrv0541 04191211592D          

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   -1.7811   -8.9994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9645   -6.6099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3000   -5.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3770   -7.3244    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1974   -7.4107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8457   -7.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6780   -5.6590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5030   -6.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1984   -6.5819    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4419   -6.6140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0601    0.1366    0.0000 Co  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4324    2.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0593    3.8036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 46  1  2  0  0  0  0
  1  2  1  0  0  0  0
 60  1  1  0  0  0  0
 48  2  1  0  0  0  0
  2 93  1  0  0  0  0
 48  3  1  0  0  0  0
 48 50  1  0  0  0  0
  3  4  1  1  0  0  0
  3 60  1  0  0  0  0
  4  5  1  0  0  0  0
  5 67  1  0  0  0  0
  5  6  2  0  0  0  0
 50  7  1  0  0  0  0
 50 14  1  0  0  0  0
  7  8  2  0  0  0  0
  9  8  1  0  0  0  0
  8 44  1  0  0  0  0
  9 10  1  6  0  0  0
 14  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 62  1  0  0  0  0
 12 13  2  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 66  1  0  0  0  0
 17 18  2  0  0  0  0
 44 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 34  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 31  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 65  1  0  0  0  0
 29 30  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 34 35  1  6  0  0  0
 34 39  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 64  1  0  0  0  0
 37 38  2  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  1  0  0  0
 41 42  1  0  0  0  0
 42 63  1  0  0  0  0
 42 43  2  0  0  0  0
 20 93  8  0  0  0  0
  7 93  8  0  0  0  0
 24 93  8  0  0  0  0
 44 45  1  0  0  0  0
 46 47  1  0  0  0  0
 48 49  1  1  0  0  0
 50 51  1  6  0  0  0
 59 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 55  1  0  0  0  0
 53 54  2  0  0  0  0
 56 55  1  0  0  0  0
 57 56  1  0  0  0  0
 57 89  1  1  0  0  0
 57 58  1  1  0  0  0
 57 90  1  0  0  0  0
 60 59  1  6  0  0  0
 60 61  1  1  0  0  0
 46 25  1  0  0  0  0
 68 70  2  0  0  0  0
 68 75  1  0  0  0  0
 72 69  2  0  0  0  0
 69 77  1  0  0  0  0
 70 73  1  0  0  0  0
 70 72  1  0  0  0  0
 71 74  1  0  0  0  0
 71 73  2  0  0  0  0
 74 72  1  0  0  0  0
 79 74  1  1  0  0  0
 77 75  2  0  0  0  0
 75 76  1  0  0  0  0
 77 78  1  0  0  0  0
 79 84  1  0  0  0  0
 79 80  1  0  0  0  0
 81 80  1  0  0  0  0
 86 81  1  0  0  0  0
 81 82  1  6  0  0  0
 82 83  1  0  0  0  0
 84 86  1  0  0  0  0
 84 85  1  1  0  0  0
 86 87  1  1  0  0  0
 91 87  1  0  0  0  0
 91 88  1  0  0  0  0
 91 89  1  0  0  0  0
 91 92  2  0  0  0  0
 93 94  1  0  0  0  0
 94 95  3  0  0  0  0
 73 93  8  0  0  0  0
M  STY  4   1 DAT   2 DAT   3 DAT   4 DAT
M  SAL   1  2  20  93
M  SDT   1 MRV_COORDINATE_BOND_TYPE                              
M  SDD   1     0.0000    0.0000    DR    ALL  0       0  
M  SED   1 59
M  SAL   2  2   7  93
M  SDT   2 MRV_COORDINATE_BOND_TYPE                              
M  SDD   2     0.0000    0.0000    DR    ALL  0       0  
M  SED   2 60
M  SAL   3  2  24  93
M  SDT   3 MRV_COORDINATE_BOND_TYPE                              
M  SDD   3     0.0000    0.0000    DR    ALL  0       0  
M  SED   3 61
M  SAL   4  2  73  93
M  SDT   4 MRV_COORDINATE_BOND_TYPE                              
M  SDD   4     0.0000    0.0000    DR    ALL  0       0  
M  SED   4 106
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00115

> <SMILES>
OC[C@H]1O[C@@H]([C@H](O)[C@@H]1OP(O)(=O)O[C@]([H])(C)CNC(=O)CC[C@]1(C)[C@@H](CC(=O)N)[C@@]2([H])N([Co]C#N)\C1=C(C)/C1=N/C(=C\C3=N\C(=C(C)/C4=N[C@]2(C)[C@@](C)(CC(=O)N)[C@@H]4CCC(=O)N)\[C@@](C)(CC(=O)N)[C@@H]3CCC(=O)N)/C(C)(C)[C@@H]1CCC(=O)N)N1C=NC2=CC(C)=C(C)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C62H90N13O14P.CN.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-2;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;/q;;+1/p-1/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1

> <INCHI_KEY>
InChIKey=SEKGMJVHSBBHRD-WZHZPDAFSA-M

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_EXACT_MASS>
1355.575230332

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C63H89CoN14O14P

> <JCHEM_GHOSE_FILTER>
0

> <ALOGPS_LOGP>
1.87

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MASS>
1356.3731

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8410431729042473

> <JCHEM_PKA_STRONGEST_BASIC>
8.771751821130694

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.84e-02 g/l

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00115

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
Cyanocobalamin

> <SYNONYMS>
Cyanocob(III)alamin; Vitamin B12; Vitamin B12 complex

> <BRANDS>
Bedodeka; Bedoz; Berubigen; Betalin; Cobione; Cobolin-M; Crystamine; Cyanoject; Cyomin; Cytakon; Cytamen; Dicopac; Nascobal; Neuroforte-R; Primabalt; Rubramin PC; Vitabee 12

$$$$


name: 116
definition_checksum: 24e772a8b04611e5dd4ea07ab8731492
format: sdf
definition:
116
  Mrv0541 02231214272D          

 32 34  0  0  1  0            999 V2000
    3.5220   -0.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9988    1.0569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8598    0.2429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1501   -0.9974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8502    2.7179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4213    2.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9740   -1.0107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9740   -2.7179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1504   -1.4292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.6894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.4518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7180   -0.1779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.6894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214   -1.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214   -2.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4343   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -2.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8633   -1.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4309    0.2374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4277    1.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5793   -1.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8601   -0.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2890   -0.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2922   -1.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5730    0.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1406    1.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    0.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1469   -0.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1374    2.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2 30  2  0  0  0  0
  3 31  1  0  0  0  0
  4 31  2  0  0  0  0
  5 32  1  0  0  0  0
  6 32  2  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
 10 18  1  0  0  0  0
 10 21  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  2  0  0  0  0
 22 12  1  1  0  0  0
 12 30  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 19 24  2  0  0  0  0
 19 25  1  0  0  0  0
 22 23  1  0  0  0  0
 22 31  1  0  0  0  0
 23 29  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 30  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00116

> <SMILES>
NC1=NC(=O)C2=C(NCC(CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N2)N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t11?,12-/m0/s1

> <INCHI_KEY>
InChIKey=MSTNYGQPCMXVAQ-KIYNQFGBSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
42.9531289011855

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
445.170981503

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H23N7O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(4-{[(2-amino-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid

> <ALOGPS_LOGP>
-0.96

> <JCHEM_LOGP>
-4.212630310185438

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MASS>
445.4292

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.863700981959142

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5095693878577654

> <JCHEM_PKA_STRONGEST_BASIC>
3.5846826310688993

> <JCHEM_POLAR_SURFACE_AREA>
207.27000000000004

> <JCHEM_REFRACTIVITY>
121.3866

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00116

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
Tetrahydrofolic acid

> <SYNONYMS>
5,6,7,8-tetrahydrofolate; 5,6,7,8-tetrahydrofolic acid; tetrahydrofolate

$$$$


name: 117
definition_checksum: 2341ff0cffc88b8b26ec268afa2699ea
format: sdf
definition:
117
  Mrv0541 02231214272D          

 11 11  0  0  1  0            999 V2000
    5.7803    0.3693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3388   -0.9898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3174   -0.7099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2111    0.8791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049    0.5597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7695   -0.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3826    0.0721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9849   -0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1672   -0.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7299    0.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  7  4  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00117

> <SMILES>
N[C@@H](CC1=CN=CN1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1

> <INCHI_KEY>
InChIKey=HNDVDQJCIGZPNO-YFKPBYRVSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
14.670259477860855

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
155.069476547

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H9N3O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid

> <ALOGPS_LOGP>
-3.09

> <JCHEM_LOGP>
-3.6160224799542067

> <ALOGPS_LOGS>
-0.40

> <JCHEM_MASS>
155.1546

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.941172308417478

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.849972676704367

> <JCHEM_PKA_STRONGEST_BASIC>
9.437137464922305

> <JCHEM_POLAR_SURFACE_AREA>
92

> <JCHEM_REFRACTIVITY>
38.059

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.20e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-histidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00117

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
L-Histidine

> <SYNONYMS>
(S)-4-(2-Amino-2-carboxyethyl)imidazole; (S)-a-Amino-1H-imidazole-4-propanoic acid; (S)-alpha-Amino-1H-imidazole-4-propionic acid; (S)-α-amino-1H-Imidazole-4-propanoic acid; Histidine; L-(-)-Histidine; L-(−)-histidine; L-Histidin

$$$$


name: 118
definition_checksum: e0fdd3a3d32884f6a4668df53a75a1b8
format: sdf
definition:
118
  Mrv0541 02231214272D          

 27 29  0  0  1  0            999 V2000
    6.3238    1.4141    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
    4.9010    0.4421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8647    2.3086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8071    0.8583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8349    2.1917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2515    0.8872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -0.5957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -1.9234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.4345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3287    2.8654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.9096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9025    1.2671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1182    1.5235    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6321    0.8569    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1159    0.1886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5707    1.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9922    1.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411   -1.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7452    1.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4086    0.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4135    2.0447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645   -2.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1667    1.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 22  1  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
 14  3  1  6  0  0  0
 15  4  1  6  0  0  0
  5 26  1  0  0  0  0
  6 26  2  0  0  0  0
 16  7  1  1  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 20  2  0  0  0  0
  8 23  1  0  0  0  0
  9 19  2  0  0  0  0
  9 27  1  0  0  0  0
 24 10  1  6  0  0  0
 11 25  1  0  0  0  0
 11 27  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 18 21  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  CHG  1   1   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00118

> <SMILES>
C[S+](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8+,10+,11+,14+,27?/m0/s1

> <INCHI_KEY>
InChIKey=MEFKEPWMEQBLKI-AIRLBKTGSA-O

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
40.37055337429547

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
399.145063566

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C15H23N6O5S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(3S)-3-amino-3-carboxypropyl]({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl})methylsulfanium

> <ALOGPS_LOGP>
-1.99

> <JCHEM_LOGP>
-5.323736887411236

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MASS>
399.445

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.44425067645944

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.705726717875554

> <JCHEM_PKA_STRONGEST_BASIC>
9.414380956786056

> <JCHEM_POLAR_SURFACE_AREA>
182.63000000000002

> <JCHEM_REFRACTIVITY>
96.2349

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
SAMe

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00118

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
S-Adenosylmethionine

> <SYNONYMS>
Acylcarnitine; AdoMet; S-adenosyl-L-methionine; SAM

> <BRANDS>
Sam-Sulfate; SAMe; SAMe Rx-Mood

> <SALTS>
S-Adenosylmethionine butanedisulfonate; S-Adenosylmethionine disulfate ditosylate; S-Adenosylmethionine disulfate monotosylate; S-Adenosylmethionine disulfate tosylate; S-Adenosylmethionine tosylate

$$$$


definition_checksum: 422fc811ed9c6f182f4f831faa2b39f8
format: sdf
definition:
  Mrv0541 02231214272D          

  6  5  0  0  0  0            999 V2000
    2.0928    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2361   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  4  2  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00119

> <SMILES>
CC(=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)

> <INCHI_KEY>
InChIKey=LCTONWCANYUPML-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
7.3105058729791725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
88.016043994

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H4O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-oxopropanoic acid

> <ALOGPS_LOGP>
-0.38

> <JCHEM_LOGP>
0.06587395333333337

> <ALOGPS_LOGS>
0.18

> <JCHEM_MASS>
88.0621

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.93012330309767

> <JCHEM_PKA_STRONGEST_BASIC>
-9.583170381128017

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
17.9897

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyruvic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00119

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
Pyruvic acid

> <SYNONYMS>
2-ketopropionic acid; 2-Oxopropanoic acid; a-Ketopropionic acid; Acetylformic acid; BTS; Pyroracemic acid; α-ketopropionic acid

$$$$


name: 120
definition_checksum: bef74bf66ef676fe0ff63a243efc7a79
format: sdf
definition:
120
  Mrv0541 02231214272D          

 12 12  0  0  1  0            999 V2000
    3.7934    1.8067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.8067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.1568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.5692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3644   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  5  3  1  1  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00120

> <SMILES>
N[C@@H](CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1

> <INCHI_KEY>
InChIKey=COLNVLDHVKWLRT-QMMMGPOBSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
17.031976384631157

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
165.078978601

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H11NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-phenylpropanoic acid

> <ALOGPS_LOGP>
-1.35

> <JCHEM_LOGP>
-1.184438468740489

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MASS>
165.1891

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.469229772182635

> <JCHEM_PKA_STRONGEST_BASIC>
9.446936344396194

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
45.11630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-phenylalanine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00120

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
L-Phenylalanine

> <SYNONYMS>
(S)-2-Amino-3-phenylpropionic acid; (S)-alpha-Amino-beta-phenylpropionic acid; 3-phenyl-L-alanine; Phe; β-phenyl-L-alanine

$$$$


name: 121
definition_checksum: 8590ac7ebe42e74b66304626c8aa42ea
format: sdf
definition:
121
  Mrv0541 02231214272D          

 18 19  0  0  1  0            999 V2000
    5.0072   -1.4297    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -1.4297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7167    2.0975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3583    2.5414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9603   -0.7622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9603   -2.0972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7448   -1.0172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7448   -1.8423    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5257   -0.7658    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5257   -2.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7819    0.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5893    0.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752   -1.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8456    0.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6530    1.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9093    1.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7458   -0.3571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7458   -2.5023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  1  0  0  0  0
  4 16  2  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  1  0  0  0
  8 10  1  0  0  0  0
  8 18  1  1  0  0  0
  9 11  1  6  0  0  0
 11 12  1  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00121

> <SMILES>
[H][C@]12CS[C@@H](CCCCC(O)=O)[C@@]1([H])NC(=O)N2

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1

> <INCHI_KEY>
InChIKey=YBJHBAHKTGYVGT-ZKWXMUAHSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
24.919241783202757

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
244.088163078

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H16N2O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanoic acid

> <ALOGPS_LOGP>
0.17

> <JCHEM_LOGP>
0.31942364800000006

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MASS>
244.311

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.546990539562877

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.4043165776835425

> <JCHEM_PKA_STRONGEST_BASIC>
-1.863639696129737

> <JCHEM_POLAR_SURFACE_AREA>
78.42999999999999

> <JCHEM_REFRACTIVITY>
60.0509

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00121

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
Biotin

> <SYNONYMS>
(+)-cis-Hexahydro-2-oxo-1H-thieno[3,4]imidazole-4-valeric acid; cis-(+)-Tetrahydro-2-oxothieno[3,4]imidazoline-4-valeric acid; Coenzyme R; D-Biotin; D(+)-Biotin; Vitamin B7; Vitamin H

> <BRANDS>
Appearex; Biodermatin; Meribin; Nail-ex

$$$$


name: 122
definition_checksum: a8d6c775bd725e447f37098c9f1f88b0
format: sdf
definition:
122
  Mrv0541 02261416092D          

  7  6  0  0  0  0            999 V2000
    4.5080    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.0791    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7936    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00122

> <SMILES>
C[N+](C)(C)CCO

> <INCHI_IDENTIFIER>
InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1

> <INCHI_KEY>
InChIKey=OEYIOHPDSNJKLS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
12.565613058013364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
104.107539075

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C5H14NO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-hydroxyethyl)trimethylazanium

> <ALOGPS_LOGP>
-3.59

> <JCHEM_LOGP>
-4.662269162805079

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MASS>
104.1708

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.968714076810006

> <JCHEM_PKA_STRONGEST_BASIC>
-3.249884462803304

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
42.194

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
choline

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00122

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
Choline

> <SYNONYMS>
Bilineurine; Choline ion; N-trimethylethanolamine; N,N,N-trimethylethanol-ammonium; trimethylethanolamine

$$$$


definition_checksum: d77914a805fea4267e5e6efcee21fd78
format: sdf
definition:
  Mrv0541 09081311422D          

 10  9  0  0  0  0            999 V2000
    2.5006   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0717   -1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  9  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00123

> <SMILES>
NCCCC[C@H](N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/s2

> <INCHI_KEY>
InChIKey=KDXKERNSBIXSRK-MLHKIVSYNA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
15.838971425094222

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
146.105527702

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H14N2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2,6-diaminohexanoic acid

> <ALOGPS_LOGP>
-3.76

> <JCHEM_LOGP>
-3.2145347205442243

> <ALOGPS_LOGS>
-0.14

> <JCHEM_MASS>
146.1876

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7382862451337

> <JCHEM_PKA_STRONGEST_BASIC>
10.288061623041543

> <JCHEM_POLAR_SURFACE_AREA>
89.34

> <JCHEM_REFRACTIVITY>
37.8095

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-lysine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00123

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
L-Lysine

> <SYNONYMS>
(S)-2,6-diaminohexanoic acid; (S)-lysine; (S)-α,ε-diaminocaproic acid; 6-ammonio-L-norleucine; L-lys; LYS; lysine acid

$$$$


definition_checksum: 41dc2d919e9cebca535c4b02de192b2e
format: sdf
definition:
  Mrv0541 09081311462D          

 12 11  0  0  1  0            999 V2000
    2.0243    0.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0243    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388   -0.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3099   -0.2750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3099   -1.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5954    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8335    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5480   -0.2750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2625    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2625    0.9625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9770   -0.2750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  4  5  1  1  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
  7  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00125

> <SMILES>
N[C@@H](CCCNC(N)=N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1

> <INCHI_KEY>
InChIKey=ODKSFYDXXFIFQN-BYPYZUCNSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
17.798401753142926

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
174.111675712

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H14N4O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-5-carbamimidamidopentanoic acid

> <ALOGPS_LOGP>
-3.49

> <JCHEM_LOGP>
-3.1559373774200568

> <ALOGPS_LOGS>
-1.88

> <JCHEM_MASS>
174.201

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4118378885304885

> <JCHEM_PKA_STRONGEST_BASIC>
12.41100429474531

> <JCHEM_POLAR_SURFACE_AREA>
125.21999999999998

> <JCHEM_REFRACTIVITY>
53.9231

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-arginine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00125

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
L-Arginine

> <SYNONYMS>
(S)-2-amino-5-guanidinopentanoic acid; (S)-2-Amino-5-guanidinovaleric acid; Arg; L-(+)-Arginine; L-Arg

> <BRANDS>
R-Gene 10

> <SALTS>
L-Arginine Hydrochloride

$$$$


definition_checksum: 1a58b24c92b5b6c856cd56a0ac13cd18
format: sdf
definition:
  Mrv0541 02231214272D          

 13 13  0  0  1  0            999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974   -1.9370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8974   -1.9370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521   -0.2300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8109   -0.0724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0964   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819   -0.0724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3819    0.7526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -0.4849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2508   -1.0683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
 12  1  1  0  0  0  0
  7  2  1  0  0  0  0
  6  3  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
 12  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 12 10  1  0  0  0  0
 10 11  1  6  0  0  0
 12 13  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00126

> <SMILES>
[H][C@@]1(OC(=O)C(O)=C1O)[C@@H](O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1

> <INCHI_KEY>
InChIKey=CIWBSHSKHKDKBQ-JLAZNSOCSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
14.93252509217066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
176.032087988

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H8O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
-1.58

> <JCHEM_LOGP>
-1.9135588756666668

> <ALOGPS_LOGS>
0.14

> <JCHEM_MASS>
176.1241

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.19770144834119

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.359917442787388

> <JCHEM_PKA_STRONGEST_BASIC>
-2.979728932431362

> <JCHEM_POLAR_SURFACE_AREA>
107.22

> <JCHEM_REFRACTIVITY>
37.0321

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.45e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vitamin C

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00126

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
Vitamin C

> <SYNONYMS>
Ascorbate; Ascorbic Acid; L-(+)-ascorbic acid; L-Ascorbate; L-Ascorbic Acid

> <BRANDS>
Ascoltin; Ascorbicap

$$$$


name: 127
definition_checksum: a8eecbc9e45a3dbdb4399f69e708e3de
format: sdf
definition:
127
  Mrv0541 02231214272D          

 14 13  0  0  0  0            999 V2000
    4.9504    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5226   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0928    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3804   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3793    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0938   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6650   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8082    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2361   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2371    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9515   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00127

> <SMILES>
NCCCNCCCCNCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2

> <INCHI_KEY>
InChIKey=PFNFFQXMRSDOHW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
26.694691643339333

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
202.215746852

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H26N4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-aminopropyl)({4-[(3-aminopropyl)amino]butyl})amine

> <ALOGPS_LOGP>
-0.66

> <JCHEM_LOGP>
-1.4540076160000006

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MASS>
202.3402

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <JCHEM_PKA_STRONGEST_BASIC>
11.099251803165696

> <JCHEM_POLAR_SURFACE_AREA>
76.1

> <JCHEM_REFRACTIVITY>
62.558200000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
spermine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00127

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
Spermine

> <SYNONYMS>
4,9-Diaza-1,12-dodecanediamine; 4,9-Diazadodecane-1,12-diamine; N,N'-Bis(3-aminopropyl)-1,4-butanediamine

> <SALTS>
Spermine dihydrate

$$$$


name: 128
definition_checksum: 47594245e9a136d768b47a170a1e4f46
format: sdf
definition:
128
  Mrv0541 02231214282D          

  9  8  0  0  1  0            999 V2000
    5.6655   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.9034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.0784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00128

> <SMILES>
N[C@@H](CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1

> <INCHI_KEY>
InChIKey=CKLJMWTZIZZHCS-REOHCLBHSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
11.284232994701322

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
133.037507717

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H7NO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-aminobutanedioic acid

> <ALOGPS_LOGP>
-3.52

> <JCHEM_LOGP>
-3.5037527551764525

> <ALOGPS_LOGS>
0.03

> <JCHEM_MASS>
133.1027

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.113750094894903

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7025435921010494

> <JCHEM_PKA_STRONGEST_BASIC>
9.614153755159162

> <JCHEM_POLAR_SURFACE_AREA>
100.61999999999999

> <JCHEM_REFRACTIVITY>
26.5327

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-aspartic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00128

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
L-Aspartic Acid

> <SYNONYMS>
(S)-2-aminobutanedioic acid; (S)-2-aminosuccinic acid; 2-Aminosuccinic acid; Aspartic acid; L-Asp; L-Asparaginsäure; L-Aspartate

$$$$


definition_checksum: b644ef07568b431c3a71036ba3f8334f
format: sdf
definition:
  Mrv0541 09081312202D          

  9  8  0  0  1  0            999 V2000
   -1.6671    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -0.1833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1908    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    1.0542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3816   -0.1833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -1.0083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -0.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  1  1  0  0  0  0
  4  8  1  1  0  0  0
  9  5  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00129

> <SMILES>
NCCC[C@H](N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1

> <INCHI_KEY>
InChIKey=AHLPHDHHMVZTML-BYPYZUCNSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
13.853261407645917

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
132.089877638

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H12N2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2,5-diaminopentanoic acid

> <ALOGPS_LOGP>
-3.64

> <JCHEM_LOGP>
-3.6582876081320586

> <ALOGPS_LOGS>
0.11

> <JCHEM_MASS>
132.161

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.666422703275891

> <JCHEM_PKA_STRONGEST_BASIC>
10.2868213384358

> <JCHEM_POLAR_SURFACE_AREA>
89.34

> <JCHEM_REFRACTIVITY>
33.20850000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ornithine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00129

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
L-Ornithine

> <SYNONYMS>
(S)-2,5-Diaminopentanoate; (S)-2,5-Diaminopentanoic acid; (S)-2,5-diaminovaleric acid; (S)-ornithine; (S)-α,δ-diaminovaleric acid

$$$$


definition_checksum: 9d4e71f96a98f39fc6d30f66acea550e
format: sdf
definition:
  Mrv0541 09081312232D          

 10  9  0  0  1  0            999 V2000
   -2.1434   -0.1768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.1768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.0606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.0018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 10  2  2  0  0  0  0
  3  8  2  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  5  9  1  1  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00130

> <SMILES>
N[C@@H](CCC(N)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1

> <INCHI_KEY>
InChIKey=ZDXPYRJPNDTMRX-VKHMYHEASA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
13.868279050213303

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
146.069142196

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H10N2O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-carbamoylbutanoic acid

> <ALOGPS_LOGP>
-3.32

> <JCHEM_LOGP>
-4.001133427477374

> <ALOGPS_LOGS>
-0.17

> <JCHEM_MASS>
146.1445

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.244890833030507

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1473021419115033

> <JCHEM_PKA_STRONGEST_BASIC>
9.312090619404756

> <JCHEM_POLAR_SURFACE_AREA>
106.41

> <JCHEM_REFRACTIVITY>
33.1099

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.78e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-glutamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00130

> <DRUG_GROUPS>
approved; investigational; nutraceutical

> <GENERIC_NAME>
L-Glutamine

> <SYNONYMS>
(2S)-2-amino-4-carbamoylbutanoic acid; (S)-2,5-diamino-5-oxopentanoic acid; Glutamic acid 5-amide; Glutamic acid amide; L-(+)-glutamine; L-2-aminoglutaramic acid; L-glutamic acid γ-amide; L-Glutaminsäure-5-amid; Levoglutamide

> <BRANDS>
Earthlink Science Glutamine Chews Chocolate; Glutamine Express; Glutamine Fuel Mega; Glutamine Fuel Powder ; L-Glutamine Power; NutreStore

$$$$


name: 131
definition_checksum: ae1ba917170ecff95f9bbb3611d7b8e3
format: sdf
definition:
131
  Mrv0541 02231214282D          

 23 25  0  0  1  0            999 V2000
    6.9922    2.1365    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.9010    0.6808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8071    1.0969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8647    2.5471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3238    1.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4759    1.4682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6604    2.6202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5084    2.8048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -0.3570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -1.6848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.1959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.6710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    1.0955    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1182    1.7621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1159    0.4272    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9025    1.5058    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5707    1.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411   -1.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
 14  3  1  6  0  0  0
 15  4  1  6  0  0  0
  5 18  1  0  0  0  0
 16  9  1  1  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 20  2  0  0  0  0
 10 21  1  0  0  0  0
 11 19  2  0  0  0  0
 11 23  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  2  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00131

> <SMILES>
NC1=C2N=CN([C@@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
InChIKey=UDMBCSSLTHHNCD-KQYNXXCUSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
29.99861349032206

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
347.063084339

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H14N5O7P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-3.13

> <JCHEM_LOGP>
-4.788289391565842

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MASS>
347.2212

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.281813567799993

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2265723729422926

> <JCHEM_PKA_STRONGEST_BASIC>
4.965390321358218

> <JCHEM_POLAR_SURFACE_AREA>
186.07000000000002

> <JCHEM_REFRACTIVITY>
74.06850000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00131

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
Adenosine monophosphate

> <SYNONYMS>
5'-Adenosine monophosphate; 5'-Adenylic acid; 5'-AMP; Adenosine 5'-(dihydrogen phosphate); Adenosine 5'-monophosphate; Adenosine 5'-phosphate; Adenosine phosphate; Adenosine-5'-Monophosphate; Adenosine-5'-monophosphoric acid; Adenylate; Adenylic acid; AMP; Phosaden; Phosphaden

> <BRANDS>
My-B-Den

$$$$


name: 132
definition_checksum: 3bf4234ff1444aa32788be6ecbe2c668
format: sdf
definition:
132
  Mrv0541 02231214282D          

 20 19  0  0  0  0            999 V2000
    2.3645    3.2217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00132

> <SMILES>
CC\C=C/C\C=C/C\C=C/CCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-

> <INCHI_KEY>
InChIKey=DTOSIQBPPRVQHS-PDBXOOCHSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
34.980361006818654

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
278.224580204

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H30O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid

> <ALOGPS_LOGP>
6.62

> <JCHEM_LOGP>
6.059955137666666

> <ALOGPS_LOGS>
-6.02

> <JCHEM_MASS>
278.4296

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.988167283903808

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
89.6354

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.66e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-linolenic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00132

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
Alpha-Linolenic Acid

> <SYNONYMS>
(9,12,15)-linolenic acid; (9Z,12Z,15Z)-Octadecatrienoic acid; (Z,Z,Z)-9,12,15-octadecatrienoic acid; 9-cis,12-cis,15-cis-octadecatrienoic acid; 9,12,15-Octadecatrienoic acid; ALA; alpha-Linolenic acid; α-linolenic acid

$$$$


definition_checksum: 65367a17658b14346a0fdf9a5982b8a3
format: sdf
definition:
  Mrv0541 09081312422D          

  7  6  0  0  1  0            999 V2000
    0.6124    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1021   -0.1768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8165    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269   -0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6124    1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1021   -1.0018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5310   -0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  2  0  0  0  0
  4  1  1  0  0  0  0
  3  2  1  0  0  0  0
  2  6  1  1  0  0  0
  7  3  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00133

> <SMILES>
N[C@@H](CO)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1

> <INCHI_KEY>
InChIKey=MTCFGRXMJLQNBG-REOHCLBHSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
9.386631521233845

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
105.042593095

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H7NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-hydroxypropanoic acid

> <ALOGPS_LOGP>
-3.42

> <JCHEM_LOGP>
-3.8877352328917727

> <ALOGPS_LOGS>
0.66

> <JCHEM_MASS>
105.0926

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.166073878847005

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.033990015469951

> <JCHEM_PKA_STRONGEST_BASIC>
8.931303956589883

> <JCHEM_POLAR_SURFACE_AREA>
83.55

> <JCHEM_REFRACTIVITY>
22.040999999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.80e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-serine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00133

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
L-Serine

> <SYNONYMS>
(S)-(−)-serine; (S)-2-Amino-3-hydroxypropanoic acid; (S)-alpha-Amino-beta-hydroxypropionic acid; (S)-Serine; beta-Hydroxy-L-alanine; beta-Hydroxyalanine; L-(-)-Serine; L-(−)-serine; L-2-Amino-3-hydroxypropionic acid; L-3-Hydroxy-2-aminopropionic acid; L-3-Hydroxy-alanine; L-Ser; L-Serin; Ser; Serine

$$$$


name: 134
definition_checksum: 9bba4072682d2ab3e35e6201801789aa
format: sdf
definition:
134
  Mrv0541 02231214282D          

  9  8  0  0  1  0            999 V2000
    2.3642   -1.4436    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5075    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7930    1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3642    1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787    0.6187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3642   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7930    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  6  4  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00134

> <SMILES>
CSCC[C@H](N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1

> <INCHI_KEY>
InChIKey=FFEARJCKVFRZRR-BYPYZUCNSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
15.504513637142168

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
149.051049291

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H11NO2S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-(methylsulfanyl)butanoic acid

> <ALOGPS_LOGP>
-1.85

> <JCHEM_LOGP>
-2.189326616871282

> <ALOGPS_LOGS>
-0.80

> <JCHEM_MASS>
149.211

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5319210041042344

> <JCHEM_PKA_STRONGEST_BASIC>
9.502323343916569

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
37.586000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-methionine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00134

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
L-Methionine

> <SYNONYMS>
(S)-2-amino-4-(methylthio)butanoic acid; (S)-2-amino-4-(methylthio)butyric acid; (S)-methionine; L-(-)-Methionine; L-a-Amino-g-methylthiobutyric acid; L-α-amino-γ-methylmercaptobutyric acid; Met; Methionine

> <BRANDS>
Acimethin

$$$$


name: 135
definition_checksum: 9938e1cacfa5fc8dc1954f26da8c89b7
format: sdf
definition:
135
  Mrv0541 02231214282D          

 13 13  0  0  1  0            999 V2000
    3.7934    2.3471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    2.3471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.6971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.1096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3644   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  2  0  0  0  0
  6  4  1  1  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00135

> <SMILES>
N[C@@H](CC1=CC=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1

> <INCHI_KEY>
InChIKey=OUYCCCASQSFEME-QMMMGPOBSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
18.011281585413425

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
181.073893223

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H11NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
-2.39

> <JCHEM_LOGP>
-1.4885940366836234

> <ALOGPS_LOGS>
-1.37

> <JCHEM_MASS>
181.1885

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.792157836784154

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9998472511533611

> <JCHEM_PKA_STRONGEST_BASIC>
9.185299922384795

> <JCHEM_POLAR_SURFACE_AREA>
83.55

> <JCHEM_REFRACTIVITY>
47.09720000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-tyrosine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00135

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
L-Tyrosine

> <SYNONYMS>
(−)-α-amino-p-hydroxyhydrocinnamic acid; (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid; (S)-(-)-Tyrosine; (S)-2-Amino-3-(p-hydroxyphenyl)propionic acid; (S)-3-(p-Hydroxyphenyl)alanine; (S)-Tyrosine; (S)-α-amino-4-hydroxybenzenepropanoic acid; 4-hydroxy-L-phenylalanine; Tyr

$$$$


definition_checksum: 6a8c7e9cb463fa50811db0503f367bfb
format: sdf
definition:
  Mrv0541 04191212032D          

 32 34  0  0  1  0            999 V2000
   -1.0890    1.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0890   -0.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101   -0.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8950    0.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8035    0.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0890   -1.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8035    0.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8035   -1.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8035   -2.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0890   -2.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5179   -2.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3745   -2.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5179   -3.6735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8035   -4.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2324   -4.0860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3044    2.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101    1.9440    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1246    2.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8390    1.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9825    2.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2680    1.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5535    2.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101    1.1190    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1246    1.5315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3745    0.0390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3745   -0.7860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3745    0.8640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3745    1.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2680    1.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9825    1.5315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0890   -3.6735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3745   -4.0860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 25 27  1  0  0  0  0
 27 23  1  0  0  0  0
 27  1  1  0  0  0  0
 25  2  1  0  0  0  0
 25  3  1  0  0  0  0
 23  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 31 14  1  0  0  0  0
 13 15  1  6  0  0  0
  3  4  1  0  0  0  0
  5  7  1  0  0  0  0
 13 14  1  0  0  0  0
 23 17  1  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 22  1  0  0  0  0
 22 29  1  0  0  0  0
 29 20  1  0  0  0  0
 29 21  1  0  0  0  0
 23 24  1  6  0  0  0
 25 26  1  6  0  0  0
 27 28  1  1  0  0  0
 29 30  1  0  0  0  0
 31 32  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00136

> <SMILES>
C[C@H](CCCC(C)(C)O)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1

> <INCHI_KEY>
InChIKey=GMRQFYUYWCNGIN-NKMMMXOESA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
51.02439043535808

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
416.329045274

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H44O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,5Z)-5-{2-[(1R,3aS,4E,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol

> <ALOGPS_LOGP>
5.51

> <JCHEM_LOGP>
4.3507409966666675

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MASS>
416.6365

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.288747760735944

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.392873609845417

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2544418727034898

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
126.53249999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calcitriol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00136

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
Calcitriol

> <SYNONYMS>
1,25-DHCC; 1,25-dihydroxycholecalciferol; 1α,25-dihydroxycholecalciferol; 1α,25-dihydroxyvitamin D3; 1α,25(OH)2D3

> <BRANDS>
Calcijex; Calcitriol Oral Solution; Decostriol; Rocaltrol; Vectical

$$$$


name: 137
definition_checksum: 3cc879cded60d4f5c982dcf86bf85be5
format: sdf
definition:
137
  Mrv0541 02231214282D          

 42 43  0  0  1  0            999 V2000
    3.1895   -8.4564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6200    8.4564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -6.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -5.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -7.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -7.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041   -6.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3344    6.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -5.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -6.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3344    7.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041   -7.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6200    7.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6200    5.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -5.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9054    7.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9054    6.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7469    5.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1594    6.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185   -5.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041   -4.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6200    5.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1909    5.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9054    4.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9054    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6200    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1909    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1909    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4765    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4765    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7620    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1909    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7620    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  6 12  1  0  0  0  0
  7 12  2  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
 11 13  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 22  1  0  0  0  0
 15 21  2  0  0  0  0
 16 17  1  0  0  0  0
 17 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 28  2  0  0  0  0
 25 27  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  2  0  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 35  2  0  0  0  0
 33 34  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  2  0  0  0  0
 35 36  1  0  0  0  0
 36 39  2  0  0  0  0
 36 40  1  0  0  0  0
 38 41  1  0  0  0  0
 39 42  1  0  0  0  0
 41 42  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00137

> <SMILES>
C\C(\C=C\C=C(/C)\C=C\C1C(C)=CC(O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+

> <INCHI_KEY>
InChIKey=KBPHJBAIARWVSC-DKLMTRRASA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
72.78858976064993

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
568.428031036

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C40H56O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-ol

> <ALOGPS_LOGP>
8.29

> <JCHEM_LOGP>
8.550209330666668

> <ALOGPS_LOGS>
-5.89

> <JCHEM_MASS>
568.8714

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.907213404525137

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.21727233987641

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9139435291721482

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
195.06340000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.32e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
xanthophyll

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00137

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
Xanthophyll

$$$$


definition_checksum: 20900e52ba8c45867f0ca0caebe2d06d
format: sdf
definition:
  Mrv0541 09241310162D          

 14 13  0  0  0  0            999 V2000
    2.5076    0.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7931   -0.2350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5076    1.0025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7931   -1.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3642   -0.2350    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0787    0.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2221   -0.2350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4937   -0.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7792    0.1775    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4937   -1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7792    1.0025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3503    0.1775    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0648   -0.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2082    0.1775    0.0000 O   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
  2  4  1  1  0  0  0
  2  6  1  0  0  0  0
  5  6  1  0  0  0  0
  7  1  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  1  0  0  0
  9 13  1  0  0  0  0
 12 13  1  0  0  0  0
 14  8  1  0  0  0  0
  5 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00138

> <SMILES>
N[C@@H](CSSC[C@H](N)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/s2

> <INCHI_KEY>
InChIKey=LEVWYRKDKASIDU-SEFKMRKONA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
22.772305661240047

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
240.023848262

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H12N2O4S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-{[(2R)-2-amino-2-carboxyethyl]disulfanyl}propanoic acid

> <ALOGPS_LOGP>
-3.16

> <JCHEM_LOGP>
-5.897687960059564

> <ALOGPS_LOGS>
-1.16

> <JCHEM_MASS>
240.3

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.267408279723485

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5564231091903382

> <JCHEM_PKA_STRONGEST_BASIC>
9.342140596747571

> <JCHEM_POLAR_SURFACE_AREA>
126.64000000000001

> <JCHEM_REFRACTIVITY>
54.87179999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-cystine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00138

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
L-Cystine

> <SYNONYMS>
(R,R)-3,3'-dithiobis(2-aminopropanoic acid); L-alpha-Diamino-beta-dithiolactic acid; L-Dicysteine; β,β'-dithiodialanine

$$$$


name: 139
definition_checksum: deecf506d5870e49cc5e141aa2eb1ab6
format: sdf
definition:
139
  Mrv0541 02231214282D          

  8  7  0  0  0  0            999 V2000
    2.0928    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6650   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9504    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2361   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9504    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00139

> <SMILES>
OC(=O)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)

> <INCHI_KEY>
InChIKey=KDYFGRWQOYBRFD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
10.141334051490274

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
118.02660868

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H6O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butanedioic acid

> <ALOGPS_LOGP>
-0.53

> <JCHEM_LOGP>
-0.3984829673333332

> <ALOGPS_LOGS>
0.25

> <JCHEM_MASS>
118.088

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.6869121792916

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.554166510976347

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
23.537

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
succinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00139

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
Succinic acid

> <SYNONYMS>
1,2-Ethanedicarboxylic acid; Amber acid; Asuccin; Bernsteinsaure; Butanedioic acid; Butanedionic acid; Spirit of amber

$$$$


definition_checksum: 8a6d027bf6541c12e430be5760c7d881
format: sdf
definition:
  Mrv0541 02231214282D          

 27 29  0  0  0  0            999 V2000
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   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
   -0.7145    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  1  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
   -1.4289    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   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
   -2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 O   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
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16  3  1  0  0  0  0
 16  1  1  0  0  0  0
  4 10  1  0  0  0  0
 10  2  2  0  0  0  0
 11  1  2  0  0  0  0
  2  1  1  0  0  0  0
  2 12  1  0  0  0  0
 11  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15  9  1  0  0  0  0
  5  3  2  0  0  0  0
  3  4  1  0  0  0  0
  6  4  2  0  0  0  0
  5  8  1  0  0  0  0
  8  7  2  0  0  0  0
  7  6  1  0  0  0  0
  9 14  2  0  0  0  0
 12 13  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  6  0  0  0
 19 21  1  0  0  0  0
 19 22  1  1  0  0  0
 21 23  1  0  0  0  0
 21 24  1  6  0  0  0
 23 25  1  0  0  0  0
  8 26  1  0  0  0  0
  7 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00140

> <SMILES>
CC1=C(C)C=C2N(C[C@H](O)[C@H](O)[C@H](O)CO)C3=NC(=O)NC(=O)C3=NC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1

> <INCHI_KEY>
InChIKey=AUNGANRZJHBGPY-SCRDCRAPSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
37.50068947047601

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
376.138284392

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H20N4O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2H,3H,4H,10H-benzo[g]pteridine-2,4-dione

> <ALOGPS_LOGP>
-1.05

> <JCHEM_LOGP>
-0.9165402600000004

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MASS>
376.3639

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.85283377128792

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.969939518005925

> <JCHEM_PKA_STRONGEST_BASIC>
0.7575464260653612

> <JCHEM_POLAR_SURFACE_AREA>
155.04999999999998

> <JCHEM_REFRACTIVITY>
96.2684

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
riboflavin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00140

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
Riboflavin

> <SYNONYMS>
Lactoflavin; Lactoflavine; Riboflavina; Riboflavine; Riboflavinum; Vitamin B2; Vitamin G

> <BRANDS>
Bisulase

> <SALTS>
Riboflavin phosphate sodium dihydrate

$$$$


definition_checksum: fcc358a8d4f2ebed31eb1393b639ec43
format: sdf
definition:
  Mrv0541 04191212032D          

 16 15  0  0  1  0            999 V2000
   12.1995   -5.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4851   -5.8626    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7706   -5.4501    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0561   -5.8626    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3417   -5.4501    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1995   -4.6251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7706   -4.6251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0561   -6.6876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3417   -4.6251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9140   -5.8626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6271   -5.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9127   -5.4501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4851   -6.6876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1995   -7.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9140   -6.6876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1995   -7.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
  2  1  1  0  0  0  0
 10  1  1  0  0  0  0
  2 13  1  6  0  0  0
  3  2  1  0  0  0  0
  3  7  1  6  0  0  0
  4  3  1  0  0  0  0
  4  8  1  6  0  0  0
  5  4  1  0  0  0  0
  5  9  1  1  0  0  0
 11  5  1  0  0  0  0
 11 12  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00141

> <SMILES>
[H]C(=O)[C@H](NC(C)=O)[C@@H](O)[C@H](O)[C@H](O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6+,7+,8+/m0/s1

> <INCHI_KEY>
InChIKey=MBLBDJOUHNCFQT-LXGUWJNJSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
20.489506839444218

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
221.089937217

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H15NO6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide

> <ALOGPS_LOGP>
-2.10

> <JCHEM_LOGP>
-3.8563957566666667

> <ALOGPS_LOGS>
-0.18

> <JCHEM_MASS>
221.2078

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.800488730738557

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.564821144474056

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1597845911248257

> <JCHEM_POLAR_SURFACE_AREA>
127.09

> <JCHEM_REFRACTIVITY>
48.4469

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-acetyl-D-glucosamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00141

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
N-Acetyl-D-glucosamine

> <SYNONYMS>
2-Acetamido-2-deoxy-D-glucose; aldehydo-N-acetyl-D-glucosamine; D-GlcNAc; N-Acetylchitosamine

$$$$


name: 143
definition_checksum: edd81c6d5aaf97e6769d54cb92a27d53
format: sdf
definition:
143
  Mrv0541 02231214282D          

 20 19  0  0  1  0            999 V2000
    6.3799   -1.1096    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.6971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668    0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524   -0.6971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.5404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.1279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.1279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220    0.5404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 15  2  0  0  0  0
  3 17  2  0  0  0  0
  4 18  1  0  0  0  0
  5 18  2  0  0  0  0
  6 20  1  0  0  0  0
  7 20  2  0  0  0  0
 13  8  1  6  0  0  0
  8 15  1  0  0  0  0
 14  9  1  1  0  0  0
 10 17  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00143

> <SMILES>
N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1

> <INCHI_KEY>
InChIKey=RWSXRVCMGQZWBV-WDSKDSINSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
29.112831939770334

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
307.083805981

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H17N3O6S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-sulfanylethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-2.74

> <JCHEM_LOGP>
-4.884693972571516

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MASS>
307.323

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.7373139999664193

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9366094710123818

> <JCHEM_PKA_STRONGEST_BASIC>
9.223740958328674

> <JCHEM_POLAR_SURFACE_AREA>
158.82000000000002

> <JCHEM_REFRACTIVITY>
69.11490000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-{[(1R)-1-(carboxymethylcarbamoyl)-2-sulfanylethyl]carbamoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00143

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
Glutathione

> <SYNONYMS>
5-L-Glutamyl-L-cysteinylglycine; gamma-L-Glutamyl-L-cysteinyl-glycine; Glutathione-SH; GSH; N-(N-gamma-L-Glutamyl-L-cysteinyl)glycine

> <BRANDS>
Isethion

$$$$


name: 6323481
definition_checksum: cc888334d433e806d84e319083d8fd74
format: sdf
definition:
6323481
  Mrv0541 02231214282D          

 25 24  0  0  1  0            999 V2000
    7.3659    1.1096    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.6971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    1.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9534    1.8241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7784    0.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    1.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    2.3472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.6971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9370    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    1.5222    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6500    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
 13  2  1  1  0  0  0
  2 17  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 22  1  0  0  0  0
  5 19  1  0  0  0  0
  8 17  2  0  0  0  0
  9 22  2  0  0  0  0
 10 24  1  0  0  0  0
 11 24  2  0  0  0  0
 20 12  1  6  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 24  1  0  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00144

> <SMILES>
CCCC(=O)O[C@H](COC(=O)CC)COP(O)(=O)OC[C@H](N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H24NO10P/c1-3-5-12(16)24-9(6-21-11(15)4-2)7-22-25(19,20)23-8-10(14)13(17)18/h9-10H,3-8,14H2,1-2H3,(H,17,18)(H,19,20)/t9-,10+/m1/s1

> <INCHI_KEY>
InChIKey=UNJJBGNPUUVVFQ-ZJUUUORDSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
35.58252897815828

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
385.113782505

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H24NO10P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-({[(2R)-2-(butanoyloxy)-3-(propanoyloxy)propoxy](hydroxy)phosphoryl}oxy)propanoic acid

> <ALOGPS_LOGP>
-1.02

> <JCHEM_LOGP>
-1.6207098594369584

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MASS>
385.3041

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.17839601565745

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4680339991867495

> <JCHEM_PKA_STRONGEST_BASIC>
9.376604467850063

> <JCHEM_POLAR_SURFACE_AREA>
171.67999999999998

> <JCHEM_REFRACTIVITY>
81.8088

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.70e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{[(2R)-2-(butanoyloxy)-3-(propanoyloxy)propoxy(hydroxy)phosphoryl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00144

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
Phosphatidylserine

> <SYNONYMS>
Phosphatidyl-L-serine; PS; Ptd-L-Ser

> <BRANDS>
LifeExtension PS Caps

$$$$


definition_checksum: bbf1ac1bda0070008fe0991a83640cb5
format: sdf
definition:
  Mrv0541 02231214282D          

  5  4  0  0  0  0            999 V2000
    2.0930    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00145

> <SMILES>
NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)

> <INCHI_KEY>
InChIKey=DHMQDGOQFOQNFH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
6.647019971293105

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
75.032028409

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H5NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-aminoacetic acid

> <ALOGPS_LOGP>
-3.34

> <JCHEM_LOGP>
-3.409459573132419

> <ALOGPS_LOGS>
0.87

> <JCHEM_MASS>
75.0666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3074568824727404

> <JCHEM_PKA_STRONGEST_BASIC>
9.240341660583645

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
16.0034

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.52e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glycine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00145

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
Glycine

> <SYNONYMS>
Aminoacetic acid; Aminoethanoic acid; Gly

> <BRANDS>
Gyn-Hydralin

$$$$


definition_checksum: d21dc90bb26c129c44a55b90a7fb9db5
format: sdf
definition:
  Mrv0541 04191212102D          

 31 33  0  0  1  0            999 V2000
   -1.0890    1.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0890   -0.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101   -0.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8950    0.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8035    0.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0890   -1.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8035    0.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8035   -1.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8035   -2.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0890   -2.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5179   -2.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0890   -3.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3745   -2.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5179   -3.6735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8035   -4.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2324   -4.0860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3044    2.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101    1.9440    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1246    2.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8390    1.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9825    2.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2680    1.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5535    2.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101    1.1190    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1246    1.5315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3745    0.0390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3745   -0.7860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3745    0.8640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3745    1.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2680    1.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9825    1.5315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 26 28  1  0  0  0  0
 28 24  1  0  0  0  0
 28  1  1  0  0  0  0
 26  2  1  0  0  0  0
 26  3  1  0  0  0  0
 24  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  6  0  0  0
  3  4  1  0  0  0  0
  5  7  1  0  0  0  0
 14 15  1  0  0  0  0
 24 18  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 23  1  0  0  0  0
 23 30  1  0  0  0  0
 30 21  1  0  0  0  0
 30 22  1  0  0  0  0
 24 25  1  6  0  0  0
 26 27  1  6  0  0  0
 28 29  1  1  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00146

> <SMILES>
C[C@H](CCCC(C)(C)O)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11+,22-12-/t20-,23+,24-,25+,27-/m1/s1

> <INCHI_KEY>
InChIKey=JWUBBDSIWDLEOM-DTOXIADCSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
50.319516931050124

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
400.334130652

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H44O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3Z)-3-{2-[(1R,3aS,4E,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol

> <ALOGPS_LOGP>
6.71

> <JCHEM_LOGP>
5.654346069666669

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MASS>
400.6371

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.53076846661296

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.384341369959035

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9842558878714639

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
125.06059999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
25-hydroxycholecalciferol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00146

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
Calcidiol

> <SYNONYMS>
(3β,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-3,25-diol; 25-hydroxycholecalciferol; 25-Hydroxyvitamin D3; Calcifediol; Calcifediol Anhydrous; Calcifediolum

> <BRANDS>
Calderol; Caldiol; De Kai; Dedrogyl; Didrogyl; Hidroferol

$$$$


name: 147
definition_checksum: 15438cc2550f7a17d3f6b64c4a384493
format: sdf
definition:
147
  Mrv0541 02231214282D          

 12 12  0  0  0  0            999 V2000
    2.0930    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3 12  2  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00147

> <SMILES>
CC1=NC=C(CO)C(C=O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3

> <INCHI_KEY>
InChIKey=RADKZDMFGJYCBB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
16.28064098837296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
167.058243159

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H9NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde

> <ALOGPS_LOGP>
0.02

> <JCHEM_LOGP>
0.17853081366666687

> <ALOGPS_LOGS>
-1.16

> <JCHEM_MASS>
167.162

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.658014655901226

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.971193899104745

> <JCHEM_PKA_STRONGEST_BASIC>
4.110818751313327

> <JCHEM_POLAR_SURFACE_AREA>
70.42

> <JCHEM_REFRACTIVITY>
43.8734

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyridoxal

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00147

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
Pyridoxal

> <SYNONYMS>
Pyridoxaldehyde

$$$$


name: 148
definition_checksum: 8cdb691db050b5b147eb2f32e5447a89
format: sdf
definition:
148
  Mrv0541 02231214282D          

  9  8  0  0  0  0            999 V2000
    5.6655   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.9034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00148

> <SMILES>
CN(CC(O)=O)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)

> <INCHI_KEY>
InChIKey=CVSVTCORWBXHQV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
12.170880209533152

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
131.069476547

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H9N3O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(1-methylcarbamimidamido)acetic acid

> <ALOGPS_LOGP>
-1.59

> <JCHEM_LOGP>
-2.8642238844128185

> <ALOGPS_LOGS>
-1.50

> <JCHEM_MASS>
131.1332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.501029063602651

> <JCHEM_PKA_STRONGEST_BASIC>
12.429771248504041

> <JCHEM_POLAR_SURFACE_AREA>
90.41

> <JCHEM_REFRACTIVITY>
42.0127

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
creatine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00148

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
Creatine

> <SYNONYMS>
(alpha-Methylguanido)acetic acid; (N-methylcarbamimidamido)acetic acid; (α-methylguanido)acetic acid; alpha-Methylguanidino acetic acid; Creatin; Kreatin; Methylglycocyamine; N-(aminoiminomethyl)-N-methylglycine; N-Amidinosarcosine; N-Methyl-N-guanylglycine

$$$$


definition_checksum: c12336d9f01bb0393ea74e9b83108624
format: sdf
definition:
  Mrv0541 04191212102D          

  9  8  0  0  1  0            999 V2000
    1.7862   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3572   -1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  6  4  1  0  0  0  0
  3  6  1  0  0  0  0
  8  3  1  0  0  0  0
  2  8  1  0  0  0  0
  4  5  2  0  0  0  0
  6  7  1  1  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00149

> <SMILES>
CC(C)C[C@H](N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1

> <INCHI_KEY>
InChIKey=ROHFNLRQFUQHCH-YFKPBYRVSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
14.159799841670571

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
131.094628665

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H13NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-methylpentanoic acid

> <ALOGPS_LOGP>
-1.82

> <JCHEM_LOGP>
-1.5861571715466434

> <ALOGPS_LOGS>
-0.27

> <JCHEM_MASS>
131.1729

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.787708882185853

> <JCHEM_PKA_STRONGEST_BASIC>
9.51901425787269

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
34.1709

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.98e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-leucine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00149

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
L-Leucine

> <SYNONYMS>
(2S)-2-Amino-4-methylpentanoic acid; (2S)-alpha-2-Amino-4-methylvaleric acid; (2S)-alpha-Leucine; (S)-(+)-Leucine; (S)-Leucine; 2-Amino-4-methylvaleric acid; Leu; Leucine

$$$$


name: 150
definition_checksum: 70d24a1723b219a944842c415de76962
format: sdf
definition:
150
  Mrv0541 02231214282D          

 15 16  0  0  1  0            999 V2000
    5.9868    1.6183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6286    2.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -1.6183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4742    0.0498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -0.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159    0.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232    0.6639    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0791   -1.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -0.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795    1.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  8  4  1  1  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00150

> <SMILES>
N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1

> <INCHI_KEY>
InChIKey=QIVBCDIJIAJPQS-VIFPVBQESA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
21.04741401319241

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
204.089877638

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H12N2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid

> <ALOGPS_LOGP>
-1.10

> <JCHEM_LOGP>
-1.0854569138833579

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MASS>
204.2252

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.1565885064574

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5439286383469866

> <JCHEM_PKA_STRONGEST_BASIC>
9.396082567807317

> <JCHEM_POLAR_SURFACE_AREA>
79.11

> <JCHEM_REFRACTIVITY>
56.20280000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-tryptophan

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00150

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
L-Tryptophan

> <SYNONYMS>
(S)-alpha-Amino-beta-(3-indolyl)-propionic acid; (S)-Tryptophan; (S)-α-amino-1H-indole-3-propanoic acid; L-(-)-Tryptophan; L-(−)-tryptophan; L-β-3-indolylalanine; Trp; Tryptophan

> <BRANDS>
Alti-Tryptophan

$$$$


definition_checksum: 9deef293a15475de9eae9ea060e8abb9
format: sdf
definition:
  Mrv0541 09241312162D          

  7  6  0  0  0  0            999 V2000
    0.6124    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1021   -0.1768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8165    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269   -0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6124    1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1021   -1.0018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5310   -0.1768    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  2  0  0  0  0
  4  1  1  0  0  0  0
  3  2  1  0  0  0  0
  2  6  1  1  0  0  0
  7  3  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00151

> <SMILES>
N[C@@H](CS)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/s2

> <INCHI_KEY>
InChIKey=XUJNEKJLAYXESH-RUOZJJLTNA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
11.405322792266677

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
121.019749163

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H7NO2S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-sulfanylpropanoic acid

> <ALOGPS_LOGP>
-2.57

> <JCHEM_LOGP>
-2.7921332976482773

> <ALOGPS_LOGS>
-0.72

> <JCHEM_MASS>
121.158

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.171891903949282

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.345995198078135

> <JCHEM_PKA_STRONGEST_BASIC>
9.053809511128133

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
28.2236

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-cysteine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00151

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
L-Cysteine

> <SYNONYMS>
(2R)-2-amino-3-mercaptopropanoic acid; (2R)-2-amino-3-sulfanylpropanoic acid; (R)-2-Amino-3-mercaptopropanoic acid; Cys; L-2-Amino-3-mercaptopropionic acid; L-Cys

$$$$


name: 152
definition_checksum: 2e76a3b0f4df6406e3a9fb9bc65eead8
format: sdf
definition:
152
  Mrv0541 02231214282D          

 18 19  0  0  0  0            999 V2000
    1.9050    0.8501    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3643    2.9387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3175   -0.4194    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7465   -2.8945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4610   -1.6570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3175   -2.8945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9849    0.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3175   -1.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300    0.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149    1.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319   -1.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7696   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8794    2.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319   -2.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7465   -1.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4610   -2.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1754   -2.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  2  0  0  0  0
  4 15  2  0  0  0  0
  4 17  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  2  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 17 18  1  0  0  0  0
M  CHG  1   3   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00152

> <SMILES>
CC1=C(CCO)SC=[N+]1CC1=CN=C(C)N=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1

> <INCHI_KEY>
InChIKey=JZRWCGZRTZMZEH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
28.144123736361827

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
265.112306876

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C12H17N4OS

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium

> <ALOGPS_LOGP>
-2.11

> <JCHEM_LOGP>
-3.0974126491384126

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MASS>
265.355

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.255646949944182

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.504603864004356

> <JCHEM_PKA_STRONGEST_BASIC>
5.537548442171222

> <JCHEM_POLAR_SURFACE_AREA>
75.91

> <JCHEM_REFRACTIVITY>
73.39970000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00152

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
Thiamine

> <SYNONYMS>
Aneurin; Antiberiberi factor; Thiamin; thiamine(1+); thiamine(1+) ion; thiaminium; Vitamin B1

> <BRANDS>
Betalin S; Betaxin; Biamine

> <SALTS>
Thiamine Hydrochloride

$$$$


name: 153
definition_checksum: a331dfb778aa14fb767f4d2e8ce1f307
format: sdf
definition:
153
  Mrv0541 02231214282D          

 31 33  0  0  1  0            999 V2000
    1.6500   -3.9985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.9517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2886    1.2030    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5080    0.1266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7701    0.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886   -0.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5449    1.9872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7935   -0.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9939    2.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3522    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6086    2.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4158    3.1117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0791   -2.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6721    3.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9668    2.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.5859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7935   -3.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1211    4.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    4.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9406    1.3054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5779   -0.5297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 24  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  1  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 30  1  6  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 31  1  6  0  0  0
  5  6  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  6  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  2  0  0  0  0
 11 12  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
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  1  0  0  0
 19 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 29  2  0  0  0  0
 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00153

> <SMILES>
CC(C)[C@@H](C)\C=C\[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C

> <INCHI_IDENTIFIER>
InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1

> <INCHI_KEY>
InChIKey=MECHNRXZTMCUDQ-RKHKHRCZSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
50.73329446982394

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
396.33921603

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C28H44O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3Z)-3-{2-[(1R,3aS,4E,7aR)-1-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol

> <ALOGPS_LOGP>
7.59

> <JCHEM_LOGP>
7.050558194333334

> <ALOGPS_LOGS>
-5.96

> <JCHEM_MASS>
396.6484

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.384341369959035

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3184890847799178

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
128.88969999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.33e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ergocalciferol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00153

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
Ergocalciferol

> <SYNONYMS>
Ergocalciferol; Vitamin D2

> <BRANDS>
Calcidol; Deltalin; Drisdol

$$$$


name: 5280581
definition_checksum: d98305d355023ad48e9ffc5fa49aa0a3
format: sdf
definition:
5280581
  Mrv0541 02231214292D          

 22 21  0  0  0  0            999 V2000
    1.6500    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 16  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00154

> <SMILES>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13H,2-5,8,11,14-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-

> <INCHI_KEY>
InChIKey=HOBAELRKJCKHQD-QNEBEIHSSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
39.01409630612153

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
306.255880332

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H34O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8Z,11Z,14Z)-icosa-8,11,14-trienoic acid

> <ALOGPS_LOGP>
7.24

> <JCHEM_LOGP>
6.9490924676666666

> <ALOGPS_LOGS>
-6.60

> <JCHEM_MASS>
306.4828

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.885823686047827

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
98.83739999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.71e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gamma-homolinolenic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00154

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
Dihomo-γ-linolenic acid

> <SYNONYMS>
(8Z,11Z,14Z)-Icosatrienoic acid; (Z,Z,Z)-8,11,14-Eicosatrienoic acid; (Z,Z,Z)-8,11,14-Icosatrienoic acid; 20:3, n-6,9,12 all-cis; 8,11,14-Eicosatrienoic Acid; 8c,11c,14c-eicosatrienoic acid; all-cis-8,11,14-eicosatrienoic acid; all-cis-8,11,14-icosatrienoic acid; all-cis-eicosa-8,11,14-trienoic acid; all-cis-icosa-8,11,14-trienoic acid; C20:3, n-6,9,12 all-cis; cis,cis,cis-8,11,14-eicosatrienoic acid; DGLA; Dihomo-gamma-linolenic acid; eicosa-8Z,11Z,14Z-trienoic acid; gamma-Homolinolenic acid; Homo-gamma-linolenic acid

> <BRANDS>
Star GLA; Tona-lean 1000 CLA

$$$$


name: 155
definition_checksum: 83e90ec0f56bc0e311a2f1a9a663e315
format: sdf
definition:
155
  Mrv0541 02231214292D          

 12 11  0  0  1  0            999 V2000
    5.6655    1.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.7308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.2193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.9818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.9058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.2193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.4933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  9  5  1  6  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00155

> <SMILES>
N[C@@H](CCCNC(N)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1

> <INCHI_KEY>
InChIKey=RHGKLRLOHDJJDR-BYPYZUCNSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
17.347578183664673

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
175.095691297

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H13N3O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-5-(carbamoylamino)pentanoic acid

> <ALOGPS_LOGP>
-3.27

> <JCHEM_LOGP>
-3.9319578381140263

> <ALOGPS_LOGS>
-0.90

> <JCHEM_MASS>
175.1857

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.333969157335531

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2682474980163243

> <JCHEM_PKA_STRONGEST_BASIC>
9.225134668659093

> <JCHEM_POLAR_SURFACE_AREA>
118.43999999999998

> <JCHEM_REFRACTIVITY>
41.329

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-citrulline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00155

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
L-Citrulline

> <SYNONYMS>
(S)-2-Amino-5-ureidopentanoic acid; 2-Amino-5-ureidovaleric acid; Citrulline; delta-Ureidonorvaline; L-2-Amino-5-ureidovaleric acid; N5-(Aminocarbonyl)ornithine; N5-Carbamoyl-L-ornithine; N5-carbamoylornithine; α-amino-δ-ureidovaleric acid; δ-ureidonorvaline

$$$$


definition_checksum: 3c4dccf60f5e2b81d7c7f782666411aa
format: sdf
definition:
  Mrv0541 09241312372D          

  8  7  0  0  0  0            999 V2000
    0.7145    0.9281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.3094    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -1.1344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.1031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    0.9281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  4  5  1  1  0  0  0
  6  4  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00156

> <SMILES>
C[C@@H](O)[C@H](N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/s2

> <INCHI_KEY>
InChIKey=AYFVYJQAPQTCCC-FGNFWGHYNA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
11.078258022254149

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
119.058243159

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H9NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R)-2-amino-3-hydroxybutanoic acid

> <ALOGPS_LOGP>
-3.01

> <JCHEM_LOGP>
-3.4709635238772347

> <ALOGPS_LOGS>
0.60

> <JCHEM_MASS>
119.1192

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.953369305664726

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.207432028688761

> <JCHEM_PKA_STRONGEST_BASIC>
9.002504827404067

> <JCHEM_POLAR_SURFACE_AREA>
83.55

> <JCHEM_REFRACTIVITY>
26.4598

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.77e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-threonine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00156

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
L-Threonine

> <SYNONYMS>
(2S,3R)-(-)-Threonine; (2S)-threonine; 2-Amino-3-hydroxybutyric acid; L-(-)-Threonine; L-2-Amino-3-hydroxybutyric acid; L-alpha-amino-beta-hydroxybutyric acid; L-Threonin; L-α-amino-β-hydroxybutyric acid; Thr; Threonine

$$$$


name: 158
definition_checksum: 32ad03f539a76893f706e22eb1f8a4ac
format: sdf
definition:
158
  Mrv0541 02231214292D          

 32 34  0  0  1  0            999 V2000
   12.8598    0.2286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9988    1.0426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1501   -1.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8502    2.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4213    2.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7180   -0.1921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1504   -1.4434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9740   -1.0250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.7036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9740   -2.7322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.4661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.7036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4309    0.2231    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4277    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1406    1.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    0.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2890   -0.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1469   -0.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8633   -1.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4343   -1.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2922   -1.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5730    0.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5793   -1.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8601   -0.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214   -1.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1374    2.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -2.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214   -2.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 17  2  0  0  0  0
  3 19  2  0  0  0  0
  4 27  1  0  0  0  0
  5 27  2  0  0  0  0
  6 31  2  0  0  0  0
 14  7  1  1  0  0  0
  7 17  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 26  1  0  0  0  0
  9 28  2  0  0  0  0
 10 29  1  0  0  0  0
 10 32  1  0  0  0  0
 11 29  2  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  2  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 26 30  2  0  0  0  0
 28 29  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00158

> <SMILES>
NC1=NC(=O)C2=NC(CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)=CN=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1

> <INCHI_KEY>
InChIKey=OVBPIULPVIDEAO-LBPRGKRZSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
42.05656599350642

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
441.139681375

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H19N7O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid

> <ALOGPS_LOGP>
-0.04

> <JCHEM_LOGP>
-0.6822492521481692

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MASS>
441.3975

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.173203635301818

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3738733533368284

> <JCHEM_PKA_STRONGEST_BASIC>
2.0868651603506487

> <JCHEM_POLAR_SURFACE_AREA>
208.99000000000004

> <JCHEM_REFRACTIVITY>
111.01120000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
folic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00158

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
Folic Acid

> <SYNONYMS>
Folacin; Folate; PGA; Pteroyl-L-glutamate; Pteroyl-L-glutamic acid; Pteroyl-L-monoglutamic acid; Pteroylglutamic acid; Vitamin B9; Vitamin Bc; Vitamin M

> <BRANDS>
Acfol; Fefol; Folvite

$$$$


definition_checksum: e61814dec40e6e94bc2685ec0edbd8f5
format: sdf
definition:
 
  Mrv0541 05281313312D          
 
 22 21  0  0  0  0            999 V2000
   12.8416  -10.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6781  -10.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0886  -11.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3892  -11.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3775  -10.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1003  -10.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5409  -10.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9369  -10.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8299  -11.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6898  -11.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0769  -10.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4009  -10.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3658  -11.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2375  -10.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6547  -10.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9486  -11.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9018  -11.3357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6547  -10.0808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7015  -10.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5381  -10.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2492  -11.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9603  -10.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  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
 15 18  2  0  0  0  0
 16 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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00159

> <SMILES>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,16-15-

> <INCHI_KEY>
InChIKey=JAZBEHYOTPTENJ-JLNKQSITSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
35.92931841565799

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
302.224580204

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H30O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid

> <ALOGPS_LOGP>
6.53

> <JCHEM_LOGP>
6.225249154333334

> <ALOGPS_LOGS>
-6.02

> <JCHEM_MASS>
302.451

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.819771840522258

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
101.07059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.89e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
eicosapentaenoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00159

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
Icosapent

> <SYNONYMS>
all-cis-5,8,11,14,17-eicosapentaenoic acid; all-cis-5,8,11,14,17-icosapentaenoic acid; all-cis-icosa-5,8,11,14,17-pentaenoic acid; cis-5,8,11,14,17-EPA; Eicosapentaenoic acid; EPA; Timnodonic acid

$$$$


definition_checksum: 2b6e0aa5904847d8e75fef8823c22742
format: sdf
definition:
  Mrv0541 09241312462D          

  6  5  0  0  0  0            999 V2000
    1.8187    0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1042   -0.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5331   -0.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8187    1.0500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1042   -1.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3897    0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  2  0  0  0  0
  3  1  1  0  0  0  0
  2  6  1  0  0  0  0
  2  5  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00160

> <SMILES>
C[C@H](N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/s2

> <INCHI_KEY>
InChIKey=QNAYBMKLOCPYGJ-RUOZJJLTNA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
8.487233835110636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
89.047678473

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H7NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-aminopropanoic acid

> <ALOGPS_LOGP>
-3.05

> <JCHEM_LOGP>
-2.840787909732942

> <ALOGPS_LOGS>
0.70

> <JCHEM_MASS>
89.0932

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.474897471379417

> <JCHEM_PKA_STRONGEST_BASIC>
9.476905287351833

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
20.4973

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.47e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-alanine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00160

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
L-Alanine

> <SYNONYMS>
(2S)-2-Aminopropanoic acid; (S)-2-Aminopropanoic acid; (S)-Alanine; ALA; Alanine; L-2-Aminopropionic acid; L-alpha-Alanine; L-α-alanine

$$$$


definition_checksum: 257fe4a5729daa0ea95c7b4ab91ce2a4
format: sdf
definition:
  Mrv0541 09241312492D          

  8  7  0  0  0  0            999 V2000
    0.7145    0.9281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.3094    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -1.1344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  4  5  1  1  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00161

> <SMILES>
CC(C)[C@H](N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/s2

> <INCHI_KEY>
InChIKey=KZSNJWFQEVHDMF-SGAVLPGINA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
12.191412403732404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
117.078978601

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H11NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-methylbutanoic acid

> <ALOGPS_LOGP>
-2.29

> <JCHEM_LOGP>
-1.953136464200883

> <ALOGPS_LOGS>
0.26

> <JCHEM_MASS>
117.1463

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7172733818557755

> <JCHEM_PKA_STRONGEST_BASIC>
9.599176382928611

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
29.4929

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-valine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00161

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
L-Valine

> <SYNONYMS>
(2S)-2-Amino-3-methylbutanoic acid; (S)-Valine; 2-Amino-3-methylbutyric acid; L-(+)-alpha-Aminoisovaleric acid; L-alpha-Amino-beta-methylbutyric acid; Val; Valine

$$$$


definition_checksum: 6414259d89b88075dac64d72415f6562
format: sdf
definition:
  Mrv0541 09031312482D          

 21 21  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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
    7.1447    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4303    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1  2  1  0  0  0  0
  2 15  1  0  0  0  0
  3  2  2  0  0  0  0
 19  3  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  1  6  1  0  0  0  0
  8  7  1  0  0  0  0
 16  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 17  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 18 13  1  0  0  0  0
 15 14  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00162

> <SMILES>
C\C(=C/CO)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+

> <INCHI_KEY>
InChIKey=FPIPGXGPPPQFEQ-OVSJKPMPSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
36.427750862861046

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
286.229665582

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H30O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-ol

> <ALOGPS_LOGP>
6.38

> <JCHEM_LOGP>
4.694093173000001

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MASS>
286.4516

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.435769749539965

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1707943115512176

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
97.92339999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-sol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00162

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
Vitamin A

> <SYNONYMS>
all-trans-retinol; all-trans-retinyl alcohol; all-trans-vitamin A alcohol; Retinol; Vitamin A1

> <BRANDS>
Alphalin; Chocola A

> <SALTS>
Vitamin A palmitate

$$$$


name: 163
definition_checksum: d8f96f13b0007e78779a2897e4899f2a
format: sdf
definition:
163
  Mrv0541 02231214292D          

 31 32  0  0  1  0            999 V2000
    4.9740   -2.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.6223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7215   -1.8770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5465   -1.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7215   -1.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9617   -1.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2021   -0.4576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7867   -1.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9740   -0.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0271   -0.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1313   -2.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4423    0.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2673    0.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6826    0.9619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7923    0.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5076    0.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9229    1.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2729    1.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7478    1.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1631    2.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7533    3.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9881    2.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 14  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  6  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  6  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 16 23  1  6  0  0  0
 18 21  1  0  0  0  0
 19 24  2  0  0  0  0
 19 27  1  0  0  0  0
 20 22  2  0  0  0  0
 20 28  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 22 29  1  0  0  0  0
 25 26  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00163

> <SMILES>
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2C

> <INCHI_IDENTIFIER>
InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1

> <INCHI_KEY>
InChIKey=GVJHHUAWPYXKBD-IEOSBIPESA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
55.28889054764235

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
430.381080844

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C29H50O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-ol

> <ALOGPS_LOGP>
8.84

> <JCHEM_LOGP>
10.507717260000002

> <ALOGPS_LOGS>
-7.79

> <JCHEM_MASS>
430.7061

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.80217812561418

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8526149017762

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
135.37409999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.04e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vitamin E

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00163

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
Vitamin E

> <SYNONYMS>
(+)-alpha-tocopherol; (+)-α-tocopherol; (R,R,R)-alpha-tocopherol; (R,R,R)-α-tocopherol; alpha-Tocopherol; d-alpha-tocopherol; d-α-tocopherol

> <BRANDS>
Amino-Opti-E; Aquasol E

$$$$


definition_checksum: fc05ff576f9f25e463696e0c5c27ea6f
format: sdf
definition:
  Mrv0541 09241312552D          

 12 12  0  0  0  0            999 V2000
    0.7145   -0.4125    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   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   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
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  7  2  1  0  0  0  0
  1  3  2  0  0  0  0
  4  2  2  0  0  0  0
 11  4  1  0  0  0  0
  5  4  1  0  0  0  0
 10  5  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  9  6  1  0  0  0  0
  8  7  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00165

> <SMILES>
CC1=C(O)C(CO)=C(CO)C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3

> <INCHI_KEY>
InChIKey=LXNHXLLTXMVWPM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
17.112304740817212

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
169.073893223

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H11NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol

> <ALOGPS_LOGP>
-0.57

> <JCHEM_LOGP>
-0.9513212983333332

> <ALOGPS_LOGS>
-1.02

> <JCHEM_MASS>
169.1778

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.533140285427315

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.397430003835803

> <JCHEM_PKA_STRONGEST_BASIC>
5.584997111043129

> <JCHEM_POLAR_SURFACE_AREA>
73.58000000000001

> <JCHEM_REFRACTIVITY>
44.1053

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyridoxine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00165

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
Pyridoxine

> <SYNONYMS>
3-hydroxy-4,5-bis(hydroxymethyl)-2-methylpyridine; Pyridoxol; Vitamin B6

> <BRANDS>
Becilan; Beesix; Benadon; Bonasanit; Hexa-Betalin; Hexobion; Nestrex

> <SALTS>
Pyridoxine hydrochloride

$$$$


definition_checksum: 7c3d2b679ba5c13ee686e5e2cf7503d7
format: sdf
definition:
  Mrv0541 04191212102D          

 12 12  0  0  0  0            999 V2000
   -0.0308    0.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817   -0.5669    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6982    0.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4433   -0.5669    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6366    0.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3511    0.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0656    0.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7801    0.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4945    0.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2090    0.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2090    1.4552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9235    0.2177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  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  1  0  0  0  0
 10 12  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00166

> <SMILES>
OC(=O)CCCCC1CCSS1

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)

> <INCHI_KEY>
InChIKey=AGBQKNBQESQNJD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.001838258546407

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
206.043521072

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H14O2S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(1,2-dithiolan-3-yl)pentanoic acid

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
2.1137794076666667

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MASS>
206.326

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.523468122735193

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
54.3714

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thioctic acid dl-form

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00166

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
Lipoic Acid

> <SYNONYMS>
1,2-dithiolane-3-pentanoic acid; 1,2-dithiolane-3-valeric acid; 5-(1,2-dithiolan-3-yl)valeric acid; 5-(dithiolan-3-yl)valeric acid; 5-[3-(1,2-dithiolanyl)]pentanoic acid; 6-thioctic acid; 6-thiotic acid; 6,8-thioctic acid; 6,8-thiotic acid; alpha-Lipoic acid; liponic acid; α-lipoic acid

> <BRANDS>
Biletan

$$$$


name: 167
definition_checksum: 194015d0d1a0e84c19f033bd6bd16557
format: sdf
definition:
167
  Mrv0541 02231214292D          

  9  8  0  0  1  0            999 V2000
    5.2224   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.9034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.3341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7935   -0.0784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  5  3  1  1  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  6  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00167

> <SMILES>
CC[C@H](C)[C@H](N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1

> <INCHI_KEY>
InChIKey=AGPKZVBTJJNPAG-WHFBIAKZSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
14.114543432356673

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
131.094628665

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H13NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-2-amino-3-methylpentanoic acid

> <ALOGPS_LOGP>
-1.73

> <JCHEM_LOGP>
-1.5084066056000942

> <ALOGPS_LOGS>
-0.06

> <JCHEM_MASS>
131.1729

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7913082723326537

> <JCHEM_PKA_STRONGEST_BASIC>
9.591345628135606

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
34.093900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-isoleucine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00167

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
L-Isoleucine

> <SYNONYMS>
(2S,3S)-2-Amino-3-methylpentanoic acid; 2-Amino-3-methylvaleric acid; alpha-amino-beta-methylvaleric acid; Ile; Isoleucine; α-amino-β-methylvaleric acid

$$$$


definition_checksum: 6a5e6b96cae7ff57e7fd8dc7ead573d8
format: sdf
definition:
  Mrv0541 04191212102D          

 21 21  0  0  0  0            999 V2000
   -4.5964   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8820   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1675   -0.8839    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4530   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7385   -0.8839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0241   -0.4714    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3096   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4049   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1193    0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4049    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1193   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8338   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8338    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5964   -1.7089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3109   -0.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1675   -1.7089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4530    0.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0241    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7385    0.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3096    0.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3096    1.5911    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
 10  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  1 14  2  0  0  0  0
  1 15  1  0  0  0  0
  3 16  1  1  0  0  0
  4 17  2  0  0  0  0
  6 18  1  6  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00168

> <SMILES>
COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1

> <INCHI_KEY>
InChIKey=IAOZJIPTCAWIRG-QWRGUYRKSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
29.58065029218276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
294.121571696

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H18N2O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-amino-3-{[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl}propanoic acid

> <ALOGPS_LOGP>
-1.18

> <JCHEM_LOGP>
-2.218210535836386

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MASS>
294.3031

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.17607698877404

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5257229983189755

> <JCHEM_PKA_STRONGEST_BASIC>
8.52525108935207

> <JCHEM_POLAR_SURFACE_AREA>
118.71999999999998

> <JCHEM_REFRACTIVITY>
73.2182

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aspartame

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00168

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
Aspartame

> <SYNONYMS>
1-Methyl N-L-alpha-aspartyl-L-phenylalanate; 1-methyl N-L-α-aspartyl-L-phenylalanate; 3-Amino-N-(alpha-carboxyphenethyl)succinamic acid N-methyl ester; 3-Amino-N-(alpha-methoxycarbonylphenethyl) succinamic acid; 3-Amino-N-(α-carboxyphenethyl)succinamic acid N-methyl ester; 3-Amino-N-(α-methoxycarbonylphenethyl) succinamic acid; Asp-phe-ome; Aspartam; Aspartame; Aspartamo; Aspartamum; Aspartylphenylalanine methyl ester; L-Aspartyl-L-phenylalanine methyl ester

> <BRANDS>
Aminosweet; Canderel; Equal; Nutrasweet

$$$$


definition_checksum: 49c82c1f74ec58659442f031f1898809
format: sdf
definition:
  Mrv0541 04191212102D          

 30 32  0  0  1  0            999 V2000
   -1.0890    1.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0890   -0.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101   -0.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8950    0.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8035    0.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0890   -1.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8035    0.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8035   -1.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8035   -2.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0890   -2.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5179   -2.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0890   -3.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3745   -2.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5179   -3.6735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8035   -4.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2324   -4.0860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3044    2.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101    1.9440    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1246    2.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8390    1.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9825    2.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2680    1.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2680    1.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5535    2.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101    1.1190    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1246    1.5315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3745    0.0390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3745   -0.7860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3745    0.8640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3745    1.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 27 29  1  0  0  0  0
 29 25  1  0  0  0  0
 29  1  1  0  0  0  0
 27  2  1  0  0  0  0
 27  3  1  0  0  0  0
 25  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  6  0  0  0
  3  4  1  0  0  0  0
  5  7  1  0  0  0  0
 14 15  1  0  0  0  0
 25 18  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 24  1  0  0  0  0
 24 22  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  0  0  0  0
 25 26  1  6  0  0  0
 27 28  1  6  0  0  0
 29 30  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00169

> <SMILES>
CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1

> <INCHI_KEY>
InChIKey=QYSXJUFSXHHAJI-YRZJJWOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
49.600072009805885

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
384.33921603

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H44O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3Z)-3-{2-[(1R,3aS,4E,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol

> <ALOGPS_LOGP>
7.98

> <JCHEM_LOGP>
7.125460754666667

> <ALOGPS_LOGS>
-6.01

> <JCHEM_MASS>
384.6377

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.384341369959035

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3184890847799178

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
123.22449999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.80e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vitamin D3

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00169

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
Cholecalciferol

> <SYNONYMS>
(+)-vitamin D3; calciol; CC; Colecalciferol; Vitamin D3

> <BRANDS>
Optimal-D; Vigantol

$$$$


name: 170
definition_checksum: 077e2038df7e768fcef58dfa54401235
format: sdf
definition:
170
  Mrv0541 02231214292D          

 13 14  0  0  0  0            999 V2000
    3.0786   -1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5303   -0.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5303    0.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2777   -0.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2777    0.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  7  8  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00170

> <SMILES>
CC1=CC(=O)C2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3

> <INCHI_KEY>
InChIKey=MJVAVZPDRWSRRC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.63715861491039

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
172.0524295

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H8O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-1,4-dihydronaphthalene-1,4-dione

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
1.88986844

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MASS>
172.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.936644003276722

> <JCHEM_PKA_STRONGEST_BASIC>
-7.157932075900291

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
50.5403

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
menadione

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00170

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
Menadione

> <SYNONYMS>
2-Methyl-1,4-Naphthalenedione; 2-Methyl-1,4-naphthoquinone; Vitamin K3

> <BRANDS>
Synkavite

> <SALTS>
Menadiol diphosphate

$$$$


definition_checksum: 464d75f119b37296993dc75077813afb
format: sdf
definition:
  Mrv0541 09241313202D          

 31 33  0  0  0  0            999 V2000
    2.8984    5.6343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8984    4.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1839    4.3968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1838    3.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8983    3.1593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6128    3.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6128    4.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    4.6517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8824    3.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    3.3168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6524    2.5320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1674    1.8647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6523    1.1971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4368    1.4521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1044    0.9671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4370    2.2771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1044    2.7620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3973    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  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  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
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 31  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 18 20  1  0  0  0  0
 20 19  2  0  0  0  0
 20 22  1  0  0  0  0
 20 21  1  0  0  0  0
 22 24  1  0  0  0  0
 24 23  2  0  0  0  0
 24 26  1  0  0  0  0
 24 25  1  0  0  0  0
 26 29  1  0  0  0  0
 29 27  2  0  0  0  0
 29 28  1  0  0  0  0
 29 30  1  0  0  0  0
 31 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00171

> <SMILES>
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/s2

> <INCHI_KEY>
InChIKey=ZKHQWZAMYRWXGA-YPLCUDRINA-N

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
38.91732303474521

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
506.995745159

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H16N5O13P3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid

> <ALOGPS_LOGP>
-0.84

> <JCHEM_LOGP>
-5.997648923478092

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MASS>
507.181

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.529995495016655

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8952439681660112

> <JCHEM_PKA_STRONGEST_BASIC>
4.995475043764994

> <JCHEM_POLAR_SURFACE_AREA>
279.13

> <JCHEM_REFRACTIVITY>
95.81429999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
adenosine triphosphate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00171

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
Adenosine triphosphate

> <SYNONYMS>
Adenosine 5'-triphosphate; Adenosine-5'-triphosphate; ATP

> <BRANDS>
Atriphos; Striadyne

$$$$


name: 172
definition_checksum: b69e1dbfcfe05d7cf8f5c4d61a11a02e
format: sdf
definition:
172
  Mrv0541 02231214292D          

  8  8  0  0  1  0            999 V2000
    4.3828    0.4358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9413   -0.9233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3176   -0.3463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9850    0.1387    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7301    0.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9050    0.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501    0.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7697   -0.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00172

> <SMILES>
OC(=O)[C@@H]1CCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1

> <INCHI_KEY>
InChIKey=ONIBWKKTOPOVIA-BYPYZUCNSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
11.504032983548152

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
115.063328537

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H9NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-2.71

> <JCHEM_LOGP>
-2.568638276039985

> <ALOGPS_LOGS>
0.50

> <JCHEM_MASS>
115.1305

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9406707712827895

> <JCHEM_PKA_STRONGEST_BASIC>
11.332026115136207

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
28.064299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.65e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-proline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00172

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
L-Proline

> <SYNONYMS>
(-)-2-Pyrrolidinecarboxylic acid; (−)-(S)-proline; (−)-2-pyrrolidinecarboxylic acid; (−)-proline; (S)-2-Carboxypyrrolidine; (S)-2-Pyrrolidinecarboxylic acid; 2-Pyrrolidinecarboxylic acid; L-alpha-pyrrolidinecarboxylic acid; L-Prolin; L-pyrrolidine-2-carboxylic acid; L-α-pyrrolidinecarboxylic acid

$$$$


name: 173
definition_checksum: 049d868a232abf282ece966ae04df59b
format: sdf
definition:
173
  Mrv0541 02231214292D          

 10 11  0  0  0  0            999 V2000
    3.8596    0.1235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -1.2043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.1279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.1096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  2  0  0  0  0
  3  7  2  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00173

> <SMILES>
NC1=C2NC=NC2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)

> <INCHI_KEY>
InChIKey=GFFGJBXGBJISGV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
12.291219062634632

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
135.054495185

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H5N5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7H-purin-6-amine

> <ALOGPS_LOGP>
-0.38

> <JCHEM_LOGP>
-0.5734702306666666

> <ALOGPS_LOGS>
-1.07

> <JCHEM_MASS>
135.1267

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.29344091776159

> <JCHEM_PKA_STRONGEST_BASIC>
5.320371483757757

> <JCHEM_POLAR_SURFACE_AREA>
80.48

> <JCHEM_REFRACTIVITY>
38.2195

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
adenine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00173

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
Adenine

> <SYNONYMS>
6-Aminopurine; Adenin; Vitamin B4

> <BRANDS>
Leuco-4

$$$$


name: 174
definition_checksum: 1c923b18d462995b60fe9e122e645ec8
format: sdf
definition:
174
  Mrv0541 02231214292D          

  9  8  0  0  1  0            999 V2000
    5.6655   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.9034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.0784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  6  4  1  1  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00174

> <SMILES>
N[C@@H](CC(N)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1

> <INCHI_KEY>
InChIKey=DCXYFEDJOCDNAF-REOHCLBHSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
11.67708018795786

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
132.053492132

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H8N2O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-carbamoylpropanoic acid

> <ALOGPS_LOGP>
-3.36

> <JCHEM_LOGP>
-4.2878308444801645

> <ALOGPS_LOGS>
0.10

> <JCHEM_MASS>
132.1179

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.090480696758792

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.99854250149491

> <JCHEM_PKA_STRONGEST_BASIC>
8.43348720502326

> <JCHEM_POLAR_SURFACE_AREA>
106.41

> <JCHEM_REFRACTIVITY>
28.354899999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-asparagine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00174

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
L-Asparagine

> <SYNONYMS>
(2S)-2-amino-3-carbamoylpropanoic acid; (2S)-2,4-diamino-4-oxobutanoic acid; (S)-2-amino-3-carbamoylpropanoic acid; (S)-Asparagine; 2-Aminosuccinamic acid; alpha-aminosuccinamic acid; Asn; Asparagine; Aspartamic acid; L-2-aminosuccinamic acid; L-aspartic acid beta-amide; L-aspartic acid β-amide; α-aminosuccinamic acid

$$$$


name: 175
definition_checksum: d0a52214600b09f500f3c8cb3d1c5439
format: sdf
definition:
175
  Mrv0541 02231214292D          

 31 32  0  0  1  0            999 V2000
    3.0790    0.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.3306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5023   -0.8228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2025   -2.0685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3314   -3.3307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9026   -3.3142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.0931    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5309    1.6521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0790    1.6806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2785    2.0760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5214    0.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.9181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2785    2.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2310    0.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    3.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5309    3.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9913    1.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2215   -0.4186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9312   -0.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9216   -1.6643    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645   -0.3819    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6313   -2.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6217   -2.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7883    1.4332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  1  0  0  0
  1 23  1  0  0  0  0
 15  2  1  6  0  0  0
 21  3  1  6  0  0  0
  4 23  2  0  0  0  0
 24  5  1  6  0  0  0
  6 30  1  0  0  0  0
  7 30  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 31  1  6  0  0  0
  9 11  1  0  0  0  0
  9 12  1  6  0  0  0
 10 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 20  1  6  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  1  0  0  0
 26 30  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00175

> <SMILES>
[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1

> <INCHI_KEY>
InChIKey=TUZYXOIXSAXUGO-PZAWKZKUSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
46.559687533993895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
424.246103506

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H36O7

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
1.6470916203333337

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MASS>
424.5277

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.53379507969305

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.2122988042928835

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7214650667541234

> <JCHEM_POLAR_SURFACE_AREA>
124.28999999999999

> <JCHEM_REFRACTIVITY>
113.59790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pravastatin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00175

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pravastatin

> <BRANDS>
Elisor; Lipostat; Mevalotin; Pravachol; Pravaselect; Selipran

> <SALTS>
Pravastatin Sodium 

$$$$


name: 176
definition_checksum: 2c7042dc453c7324635a11d7ae55d671
format: sdf
definition:
176
  Mrv0541 02231214292D          

 22 22  0  0  0  0            999 V2000
    3.4115    3.0938    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0615    3.0938    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    3.9188    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -3.0938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  1  0  0  0  0
  4 13  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  6 11  2  3  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00176

> <SMILES>
COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3/b20-14+

> <INCHI_KEY>
InChIKey=CJOFXWAVKWHTFT-XSFVSMFZSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
32.44223060664697

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
318.155512541

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H21F3N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-aminoethoxy)({5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene})amine

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
2.7953195803333326

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MASS>
318.3346

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.163029545122631

> <JCHEM_POLAR_SURFACE_AREA>
56.84

> <JCHEM_REFRACTIVITY>
79.1971

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-aminoethoxy)({5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene})amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00176

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Fluvoxamine

> <SYNONYMS>
Fluvoxamina; Fluvoxaminum

> <BRANDS>
Dumirox; Faverin; Fevarin; Floxyfral; Luvox; Maveral

> <SALTS>
Fluvoxamine maleate

$$$$


name: 177
definition_checksum: a612a9df2c951e8091507fdc27e9a865
format: sdf
definition:
177
  Mrv0541 02231214292D          

 32 34  0  0  1  0            999 V2000
    2.0930    1.2209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.0167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.8084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8559    1.2933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1909    1.2933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1109    2.0779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9359    2.0779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.2209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220    2.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -0.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -0.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -1.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -0.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -1.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -1.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 12  2  0  0  0  0
  3 16  2  0  0  0  0
  9  4  1  6  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 31  2  0  0  0  0
  6  8  2  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 15 18  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 25  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 31  1  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00177

> <SMILES>
CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1

> <INCHI_KEY>
InChIKey=ACWBQPMHZXGDFX-QFIPXVFZSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
47.27314752925239

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
435.227039819

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H29N5O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-methyl-2-[N-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)pentanamido]butanoic acid

> <ALOGPS_LOGP>
3.68

> <JCHEM_LOGP>
5.2693789780000015

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MASS>
435.5188

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.399818067465363

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.366355827724827

> <JCHEM_PKA_STRONGEST_BASIC>
-0.11251135131002898

> <JCHEM_POLAR_SURFACE_AREA>
112.07000000000001

> <JCHEM_REFRACTIVITY>
134.7733

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
valsartan

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00177

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Valsartan

> <BRANDS>
Diovan

$$$$


name: 178
definition_checksum: ccef24ce2594f707a43481f36533d753
format: sdf
definition:
178
  Mrv0541 02231214292D          

 32 34  0  0  1  0            999 V2000
    2.8221   -1.1484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1616   -3.4866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1616   -2.0576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7754    2.0888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4163    1.6472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8841   -2.1046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9263    0.0779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6688   -3.1846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6688   -2.3595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8841   -3.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4495   -3.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4495   -2.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3992   -2.7721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9310   -2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6292   -1.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5741   -2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1812   -0.7068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9882   -0.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4783    0.6910    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2854    0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2234    1.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8374    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6444    0.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994    0.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1965    1.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5205    2.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7064    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0035    1.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0725    3.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2584    0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6697   -3.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6697   -1.6995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 16  1  0  0  0  0
  3 16  2  0  0  0  0
  4 21  1  0  0  0  0
  4 26  1  0  0  0  0
  5 21  2  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
 17  7  1  1  0  0  0
 19  7  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 31  1  6  0  0  0
  9 12  1  0  0  0  0
  9 32  1  6  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 30  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00178

> <SMILES>
[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28)/t15-,17-,18-,19-,20-/m0/s1

> <INCHI_KEY>
InChIKey=HDACQVRGBOVJII-JBDAPHQKSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
44.77822453247945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
416.231122144

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H32N2O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3aS,6aS)-1-[(2S)-2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]-octahydrocyclopenta[b]pyrrole-2-carboxylic acid

> <ALOGPS_LOGP>
0.92

> <JCHEM_LOGP>
1.4738114378387788

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MASS>
416.5106

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7489298896886947

> <JCHEM_PKA_STRONGEST_BASIC>
5.203591906368742

> <JCHEM_POLAR_SURFACE_AREA>
95.93999999999998

> <JCHEM_REFRACTIVITY>
111.18680000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ramipril

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00178

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ramipril

> <SYNONYMS>
Ramiprilum

> <BRANDS>
Acovil; Altace; Carasel; Cardace; Delix; Hypren; Lostapres; Pramace; Quark; Ramace; Triatec; Tritace; Vesdil

$$$$


name: 179
definition_checksum: 6bf86883f4e77c80e82486e723ee7056
format: sdf
definition:
179
  Mrv0541 02231214302D          

 22 23  0  0  1  0            999 V2000
    7.0944   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  1  0  0  0
  6  8  1  0  0  0  0
  6 10  1  6  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00179

> <SMILES>
C[C@@H](CC1=CC(O)=C(O)C=C1)[C@H](C)CC1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3/t11-,12+

> <INCHI_KEY>
InChIKey=HCZKYJDFEPMADG-TXEJJXNPSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
33.629093395269315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
302.151809192

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H22O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(2S,3R)-3-[(3,4-dihydroxyphenyl)methyl]-2-methylbutyl]benzene-1,2-diol

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
4.758522743999999

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MASS>
302.3649

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.808299093340917

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.206546692580925

> <JCHEM_PKA_STRONGEST_BASIC>
-6.25042985340511

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
86.619

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
masoprocol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00179

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Masoprocol

> <SYNONYMS>
Masoprocolum; NDGA; Nordihydroguaiaretic acid

> <BRANDS>
Actinex

$$$$


name: 82153
definition_checksum: d32e400fd1f71ed9bd7c4ad5a3fe2c96
format: sdf
definition:
82153
  Mrv0541 02231214302D          

 35 39  0  0  1  0            999 V2000
    2.4287   -0.6672    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4742   -0.8731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9362   -2.0786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3411    1.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2460    0.5198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7528   -0.1526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.3594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0556   -0.2347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3411   -0.6472    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6266   -0.2347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6637   -0.7851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6266    0.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3294   -1.5340    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5137   -1.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0556    0.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3411    1.0027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8891    1.0314    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8891   -0.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7701    0.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416   -0.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6423   -1.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3315   -0.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416    0.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6067    1.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9098    1.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0849   -0.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0542   -2.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4494   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3629    1.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416    2.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3629    1.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7743   -1.0602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6320   -0.9360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2339    0.2397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0450   -2.1751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 20  1  1  6  0  0  0
  2 11  1  0  0  0  0
  2 21  1  0  0  0  0
  3 13  1  0  0  0  0
  3 21  1  0  0  0  0
 16  4  1  1  0  0  0
  5 22  2  0  0  0  0
  6 26  1  0  0  0  0
  7 31  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 19  1  1  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 32  1  6  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 10 33  1  1  0  0  0
 11 13  1  0  0  0  0
 11 22  1  1  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 34  1  6  0  0  0
 13 14  1  0  0  0  0
 13 35  1  1  0  0  0
 15 16  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  1  0  0  0
 17 25  1  0  0  0  0
 18 20  1  0  0  0  0
 20 23  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
 22 26  1  0  0  0  0
 23 29  2  0  0  0  0
 25 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00180

> <SMILES>
[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C24H31FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h5-7,13-14,16-17,19-20,26,28H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,20+,22-,23-,24+/m0/s1

> <INCHI_KEY>
InChIKey=XSFJVAJPIHIPKU-XWCQMRHXSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
44.8827770842984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
434.210466929

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H31FO6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-16-one

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
1.5607916399999988

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MASS>
434.4977

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.735839924715098

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.72674558190128

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8515426282134735

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
111.8852

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flunisolide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00180

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Flunisolide

> <BRANDS>
AeroBid; Aerospan; Bronalide; Nasalide; Nasarel; Rhinalar; Syntaris

$$$$


name: 181
definition_checksum: a0df6c1d939a0e6ee7359af306af6093
format: sdf
definition:
181
  Mrv0541 02231214302D          

 14 14  0  0  1  0            999 V2000
    3.5220   -2.7308    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.2193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.2193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.5693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00181

> <SMILES>
NCC(CC(O)=O)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)

> <INCHI_KEY>
InChIKey=KPYSYYIEGFHWSV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
21.126856164006483

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
213.05565634

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H12ClNO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-3-(4-chlorophenyl)butanoic acid

> <ALOGPS_LOGP>
-0.82

> <JCHEM_LOGP>
-0.7824002601230235

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MASS>
213.661

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.88689479330878

> <JCHEM_PKA_STRONGEST_BASIC>
9.792014945506153

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
54.82920000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+-)-baclofen

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00181

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Baclofen

> <BRANDS>
Baclon; Gablofen; Kemstro; Lioresal; Lioresal Intrathecal; Nu-Baclofen; Pms-Baclofen

$$$$


definition_checksum: bdcb5593218788ffa179a1b357e142bb
format: sdf
definition:
  Mrv0541 04191212102D          

 10 10  0  0  0  0            999 V2000
   -0.1480    0.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1480   -0.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8625    0.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5665    0.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8625   -1.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5770    0.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2809    0.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5770   -0.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2809   -0.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9954    0.6169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00182

> <SMILES>
CC(N)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3

> <INCHI_KEY>
InChIKey=KWTSXDURSIMDCE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.174738885675872

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
135.104799421

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H13N

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-phenylpropan-2-amine

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
1.8042504816666665

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MASS>
135.2062

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.01443581771614

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
43.7052

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amphetamine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00182

> <DRUG_GROUPS>
approved; illicit

> <GENERIC_NAME>
Amphetamine

> <SYNONYMS>
1-phenyl-2-aminopropane; Amfetamine; Desoxynorephedrine; α-methylbenzeneethaneamine; α-methylphenethylamine; β-aminopropylbenzene; β-phenylisopropylamine

$$$$


name: 183
definition_checksum: 346b5c37afdd964db35c9a7244fcc8f0
format: sdf
definition:
183
  Mrv0541 02231214302D          

 54 56  0  0  1  0            999 V2000
    6.8736    0.4439    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1047   -1.9087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446   -0.2366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8624    2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6558   -2.5227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9917    1.6055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5406    4.0246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0552    2.5599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6669   -4.8088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3723   -3.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7465   -1.4647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5922   -3.4770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7082    0.7177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9776   -5.1451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3087   -4.3649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8353    2.6263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4135    2.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0252   -5.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8324   -5.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7688   -6.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 46  1  0  0  0  0
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 20 11  1  6  0  0  0
 11 22  1  0  0  0  0
 18 12  1  1  0  0  0
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 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 25  1  0  0  0  0
 21 24  1  0  0  0  0
 21 28  2  0  0  0  0
 23 29  1  0  0  0  0
 24 27  1  0  0  0  0
 24 31  2  0  0  0  0
 26 30  1  0  0  0  0
 26 32  1  0  0  0  0
 27 35  2  0  0  0  0
 30 42  1  0  0  0  0
 31 38  1  0  0  0  0
 33 37  1  0  0  0  0
 33 43  1  0  0  0  0
 34 36  1  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  1  0  0  0  0
 38 39  2  0  0  0  0
 41 44  2  0  0  0  0
 41 45  1  0  0  0  0
 44 47  1  0  0  0  0
 45 48  2  0  0  0  0
 47 51  2  0  0  0  0
 48 51  1  0  0  0  0
 49 52  1  0  0  0  0
 49 53  1  0  0  0  0
 49 54  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00183

> <SMILES>
CSCC[C@H](NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)CCNC(=O)OCC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H49N7O9S/c1-22(2)21-53-37(52)39-15-13-31(45)41-29(18-24-20-40-26-12-8-7-11-25(24)26)35(50)42-27(14-16-54-3)34(49)44-30(19-32(46)47)36(51)43-28(33(38)48)17-23-9-5-4-6-10-23/h4-12,20,22,27-30,40H,13-19,21H2,1-3H3,(H2,38,48)(H,39,52)(H,41,45)(H,42,50)(H,43,51)(H,44,49)(H,46,47)/t27-,28-,29-,30-/m0/s1

> <INCHI_KEY>
InChIKey=ALXRNCVIQSDJAO-KRCBVYEFSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
80.95967172062929

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
767.331246891

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C37H49N7O9S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}-3-[(2S)-2-[(2S)-3-(1H-indol-3-yl)-2-(3-{[(2-methylpropoxy)carbonyl]amino}propanamido)propanamido]-4-(methylsulfanyl)butanamido]propanoic acid

> <ALOGPS_LOGP>
1.57

> <JCHEM_LOGP>
1.2399906879999985

> <ALOGPS_LOGS>
-5.40

> <JCHEM_MASS>
767.891

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.773765030130772

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.996262069151544

> <JCHEM_POLAR_SURFACE_AREA>
250.91

> <JCHEM_REFRACTIVITY>
199.9748

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentagastrin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00183

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pentagastrin

> <BRANDS>
Peptavlon

$$$$


name: 184
definition_checksum: bbaeff9d7274d904352dda7d99602170
format: sdf
definition:
184
  Mrv0541 02231214302D          

 12 13  0  0  1  0            999 V2000
    2.4347    1.0877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3876   -1.4598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1022    0.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7696    1.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5147    1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896    1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1022   -0.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166   -0.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3876   -0.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166   -1.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1022   -1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00184

> <SMILES>
CN1CCCC1C1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3

> <INCHI_KEY>
InChIKey=SNICXCGAKADSCV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.6152877327242

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
162.115698458

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H14N2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(1-methylpyrrolidin-2-yl)pyridine

> <ALOGPS_LOGP>
0.87

> <JCHEM_LOGP>
1.1625346926666664

> <ALOGPS_LOGS>
-0.24

> <JCHEM_MASS>
162.2316

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.861872125269352

> <JCHEM_POLAR_SURFACE_AREA>
16.130000000000003

> <JCHEM_REFRACTIVITY>
49.65500000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.33e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nicotine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00184

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Nicotine

> <SYNONYMS>
(±)-nicotine; (R,S)-nicotine; (RS)-nicotine; Nicotin; Nikotin

> <BRANDS>
Habitrol; Nicoderm; Nicoderm CQ; Nicorette; Nicotrol

$$$$


definition_checksum: ea0ef57d6d05b5ea08c01ae465a2293a
format: sdf
definition:
  Mrv0541 04191212102D          

 13 15  0  0  0  0            999 V2000
   -0.4743    0.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993    0.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7118   -0.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993   -1.3902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4743   -1.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4743   -0.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993   -0.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3340    0.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0618   -0.6757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5042   -1.2759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2499   -0.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1448   -0.1047    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9737   -1.3188    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  9  1  0  0  0  0
  1  9  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00185

> <SMILES>
CC1O[C@@]2(CS1)CN1CCC2CC1

> <INCHI_IDENTIFIER>
InChI=1S/C10H17NOS/c1-8-12-10(7-13-8)6-11-4-2-9(10)3-5-11/h8-9H,2-7H2,1H3/t8?,10-/m1/s1

> <INCHI_KEY>
InChIKey=WUTYZMFRCNBCHQ-LHIURRSHSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.890825721634357

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
199.103084861

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H17NOS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-5'-methyl-4-azaspiro[bicyclo[2.2.2]octane-2,2'-[1,4]oxathiolane]

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
0.996406311666666

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MASS>
199.313

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.594400747003007

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
55.92209999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cevimeline

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00185

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cevimeline

> <BRANDS>
Evoxac; Saligren

> <SALTS>
Cevimeline hydrochloride

$$$$


name: 186
definition_checksum: 26cadde4e2a192c078d08d4182201bd2
format: sdf
definition:
186
  Mrv0541 02231214302D          

 21 23  0  0  1  0            999 V2000
    2.5467   -2.3783    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6080   -1.4841    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8811    2.3401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3403    2.3401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1838    0.9518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0375    0.9518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1106   -0.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8540    0.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3674    0.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4989   -0.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5231    1.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1881   -1.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6981    1.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4818   -1.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7076   -1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3760   -1.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2669   -0.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0210   -1.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9120   -0.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -1.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  1  0  0  0  0
  4 13  2  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00186

> <SMILES>
OC1N=C(C2=CC=CC=C2Cl)C2=C(NC1=O)C=CC(Cl)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20)

> <INCHI_KEY>
InChIKey=DIWRORZWFLOCLC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
30.334841164498854

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
320.011932988

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H10Cl2N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-5-(2-chlorophenyl)-3-hydroxy-2,3-dihydro-1H-1,4-benzodiazepin-2-one

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
3.527325488

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MASS>
321.158

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.461590649872107

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.606301472079005

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2363530659722866

> <JCHEM_POLAR_SURFACE_AREA>
61.69

> <JCHEM_REFRACTIVITY>
82.6992

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lorazepam

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00186

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Lorazepam

> <SYNONYMS>
(±)-Lorazepam; Lormetazepam; Methyllorazepam; N-Methyllorazepam; O-Chlorooxazepam; O-Chloroxazepam

> <BRANDS>
Almazine; Anxiedin; Ativan; Idalprem; Lorabenz; Lorsilan; Somagerol; Temesta; Wypax

$$$$


name: 187
definition_checksum: 1405782173a7930ad0ebfbf3eec67ad4
format: sdf
definition:
187
  Mrv0541 02231214302D          

 21 21  0  0  1  0            999 V2000
    3.0790    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    3.5062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2  6  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 20  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00187

> <SMILES>
COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3

> <INCHI_KEY>
InChIKey=AQNDDEOPVVGCPG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
33.67622024849671

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
295.178358293

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H25NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 3-(4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)propanoate

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
1.8224301829999994

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MASS>
295.374

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.087971415863226

> <JCHEM_PKA_STRONGEST_BASIC>
9.666166605708492

> <JCHEM_POLAR_SURFACE_AREA>
67.78999999999999

> <JCHEM_REFRACTIVITY>
81.0532

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+-)-esmolol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00187

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Esmolol

> <BRANDS>
Brevibloc

> <SALTS>
Esmolol Hydrochloride

$$$$


definition_checksum: 3bc1ca5a9583921bd3ea2b142bfc9258
format: sdf
definition:
  Mrv0541 04191212102D          

 28 29  0  0  1  0            999 V2000
    6.9269  -17.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9269  -18.6223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2124  -17.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2124  -19.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4979  -17.7973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4979  -18.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6414  -17.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3558  -17.7973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6414  -16.5598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0703  -17.3848    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7848  -17.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0703  -16.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7848  -16.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7848  -15.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4993  -16.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4994  -14.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2138  -16.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2138  -15.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7848  -18.6223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4993  -17.3848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2138  -17.7973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9282  -17.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6427  -17.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3572  -17.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6427  -18.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2138  -18.6223    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   10.4993  -19.0348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9282  -19.0348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10  8  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  2  0  0  0  0
 16 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  2  0  0  0  0
 12 13  1  0  0  0  0
 11 19  2  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 21 26  1  1  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00188

> <SMILES>
CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O

> <INCHI_IDENTIFIER>
InChI=1S/C19H25BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17-/m0/s1

> <INCHI_KEY>
InChIKey=GXJABQQUPOEUTA-RDJZCZTQSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
40.47959960860195

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
384.196885774

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H25BN4O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1R)-3-methyl-1-[(2S)-3-phenyl-2-(pyrazin-2-ylformamido)propanamido]butyl]boronic acid

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
1.5303000000000004

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MASS>
384.237

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.82409734011327

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.037310355452274

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6960069020998824

> <JCHEM_POLAR_SURFACE_AREA>
124.44000000000001

> <JCHEM_REFRACTIVITY>
99.37379999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-3-methyl-1-[(2S)-3-phenyl-2-(pyrazin-2-ylformamido)propanamido]butylboronic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00188

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Bortezomib

> <BRANDS>
Velcade

$$$$


definition_checksum: b5b2861d5cc570bd198e8a03fa4f13e1
format: sdf
definition:
  Mrv0541 04191212102D          

 10  9  0  0  0  0            999 V2000
    6.2861   -7.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9920   -7.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6978   -7.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4037   -7.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1202   -7.7717    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4035   -6.5294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3967   -6.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5693   -6.6390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5724   -7.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8054   -5.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  4  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  1  9  1  0  0  0  0
  7 10  3  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00189

> <SMILES>
[H]C(Cl)=CC(O)(CC)C#C

> <INCHI_IDENTIFIER>
InChI=1S/C7H9ClO/c1-3-7(9,4-2)5-6-8/h1,5-6,9H,4H2,2H3/b6-5+

> <INCHI_KEY>
InChIKey=ZEHYJZXQEQOSON-AATRIKPKSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.766102172119936

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
144.034192617

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H9ClO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-chloro-3-ethylpent-1-en-4-yn-3-ol

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
1.620819461

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MASS>
144.599

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.877910831568652

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7270018022718725

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
38.6382

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethchlorvynol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00189

> <DRUG_GROUPS>
approved; illicit; withdrawn

> <GENERIC_NAME>
Ethchlorvynol

> <SYNONYMS>
1-chloro-3-ethyl-1-penten-4-yn-3-ol; 1-Chloro-3-ethyl-pent-1-en-4-yn-3-ol; 3-(beta-chlorovinyl)-1-pentyn-3-ol; 3-(β-chlorovinyl)-1-pentyn-3-ol; ethyl β-chlorovinyl ethynyl carbinol; β-chlorovinyl ethyl ethynyl carbinol

> <BRANDS>
Arvynol; Nostel; Placidyl; Roeridorm; Serenesil

$$$$


definition_checksum: 61f184bd74f434aacf0c34fec8d646af
format: sdf
definition:
  Mrv0541 04191212102D          

 17 16  0  0  1  0            999 V2000
    5.4359   -5.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4359   -6.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7214   -5.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7214   -7.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0069   -5.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0069   -6.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2925   -5.5067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2925   -7.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1504   -5.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8649   -5.9191    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5793   -5.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2938   -5.9191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5793   -4.6816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4609   -6.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2859   -6.6299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8814   -7.3490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6477   -7.2561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  1  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
 11 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  1  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00190

> <SMILES>
O.C[C@@](CC1=CC(O)=C(O)C=C1)(NN)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N2O4.H2O/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6;/h2-4,12-14H,5,11H2,1H3,(H,15,16);1H2/t10-;/m0./s1

> <INCHI_KEY>
InChIKey=QTAOMKOIBXZKND-PPHPATTJSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
21.80680833634624

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
244.105921632

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H16N2O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid hydrate

> <JCHEM_LOGP>
-1.1881937632359745

> <JCHEM_MASS>
244.2444

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.286504270710413

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5892224049198584

> <JCHEM_PKA_STRONGEST_BASIC>
5.65429312819232

> <JCHEM_POLAR_SURFACE_AREA>
115.80999999999999

> <JCHEM_REFRACTIVITY>
68.7683

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
carbidopa hydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00190

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Carbidopa

> <SYNONYMS>
(S)-(−)-carbidopa hydrate; (S)-carbidopa hydrate; carbidopa hydrate; Carbidopa monohydrate; Carbidopum

> <BRANDS>
Lodosyn

$$$$


name: 191
definition_checksum: a8940a313858928d8c47fd87d1e342eb
format: sdf
definition:
191
  Mrv0541 02231214302D          

 11 11  0  0  0  0            999 V2000
    3.7935    1.3943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665    1.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00191

> <SMILES>
CC(C)(N)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N/c1-10(2,11)8-9-6-4-3-5-7-9/h3-7H,8,11H2,1-2H3

> <INCHI_KEY>
InChIKey=DHHVAGZRUROJKS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.87496804528466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
149.120449485

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H15N

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-1-phenylpropan-2-amine

> <ALOGPS_LOGP>
2.32

> <JCHEM_LOGP>
2.0848271499999997

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MASS>
149.2328

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.248513745149388

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
48.34340000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phentermine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00191

> <DRUG_GROUPS>
approved; illicit

> <GENERIC_NAME>
Phentermine

> <SYNONYMS>
alpha,alpha-Dimethylphenethylamine

> <BRANDS>
Adipex-P; Duromine; Fastin; Ionamin; Obenix; Phentercot; Phentride; Pro-Fast; Suprenza; Zantryl

> <SALTS>
Phentermine Hydrochloride

$$$$


name: 192
definition_checksum: eb7f40b2d8d0e21bdd86a70826b9c711
format: sdf
definition:
192
  Mrv0541 02231214302D          

 23 25  0  0  0  0            999 V2000
    6.8716    0.2479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9554    0.8291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7156    1.0879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5662   -0.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0813    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2336   -0.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8988   -0.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9787   -1.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1537   -1.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2608    0.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0512    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7759    0.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714   -0.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5439   -2.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5887   -2.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6513   -1.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4812   -1.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3858   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7467   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4705    1.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8061    2.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  1  0  0  0  0
  2 21  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  2  0  0  0  0
  7  9  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  2  0  0  0  0
 10 12  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00192

> <SMILES>
CC(C)NCCCC1(C(N)=O)C2=CC=CC=C2C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N2O/c1-14(2)22-13-7-12-20(19(21)23)17-10-5-3-8-15(17)16-9-4-6-11-18(16)20/h3-6,8-11,14,22H,7,12-13H2,1-2H3,(H2,21,23)

> <INCHI_KEY>
InChIKey=UCEWGESNIULAGX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
35.559437215246476

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
308.1888634

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H24N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-{3-[(propan-2-yl)amino]propyl}-9H-fluorene-9-carboxamide

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
3.262375880333332

> <ALOGPS_LOGS>
-5.54

> <JCHEM_MASS>
308.4174

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.505978990594087

> <JCHEM_PKA_STRONGEST_BASIC>
10.404717133138073

> <JCHEM_POLAR_SURFACE_AREA>
55.120000000000005

> <JCHEM_REFRACTIVITY>
94.04620000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.96e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
indecainide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00192

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Indecainide

> <SYNONYMS>
Indecainida; Indecainidum

> <BRANDS>
Decabid

> <SALTS>
Indecainide hydrochloride

$$$$


name: 193
definition_checksum: df6b8b7aff64d2e450ad81f006434e76
format: sdf
definition:
193
  Mrv0541 02231214302D          

 19 20  0  0  1  0            999 V2000
    4.0955    0.4678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9830    1.1823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6592    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5080   -0.2467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7935   -1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205    0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7455    0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1580    1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7455    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3955    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  6  0  0  0
  2 16  1  0  0  0  0
  2 19  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  6  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00193

> <SMILES>
COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1

> <INCHI_KEY>
InChIKey=TVYLLZQTGLZFBW-ZBFHGGJFSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
30.45298386410416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
263.188529049

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H25NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
2.4498614993333323

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MASS>
263.3752

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.79521779464169

> <JCHEM_PKA_STRONGEST_BASIC>
9.231111081713522

> <JCHEM_POLAR_SURFACE_AREA>
32.7

> <JCHEM_REFRACTIVITY>
78.26920000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tramadol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00193

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Tramadol

> <BRANDS>
ConZip; Durela; Ralivia; Rybix; Ryzolt; Tramal; Tridural; Ultram; Zytram XL 

> <SALTS>
Tramadol Hydrochloride 

$$$$


name: 32326
definition_checksum: 6fb27e6aa466e5aae329efed3bbd64ff
format: sdf
definition:
32326
  Mrv0541 02231214302D          

 19 21  0  0  1  0            999 V2000
    3.6940    3.6075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001    4.0236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6576    5.4739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1168    4.5794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6526    2.5697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6526    1.2419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    2.7308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    1.4933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    0.2558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    4.0222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9089    3.3538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9112    4.6888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6954    4.4325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3637    4.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1341    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
 10  2  1  1  0  0  0
 12  3  1  6  0  0  0
  4 14  1  0  0  0  0
 11  5  1  1  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  2  0  0  0  0
  6 17  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  2  0  0  0  0
  8 18  2  0  0  0  0
  8 19  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00194

> <SMILES>
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7+,10-/m1/s1

> <INCHI_KEY>
InChIKey=OIRDTQYFTABQOQ-UHTZMRCNSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
24.491812595571652

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
267.096753929

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H13N5O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

> <ALOGPS_LOGP>
-1.21

> <JCHEM_LOGP>
-2.0909638716666668

> <ALOGPS_LOGS>
-1.28

> <JCHEM_MASS>
267.2413

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.891216627250436

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.454003289052789

> <JCHEM_PKA_STRONGEST_BASIC>
4.9884408144871495

> <JCHEM_POLAR_SURFACE_AREA>
139.54

> <JCHEM_REFRACTIVITY>
63.1956

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
adenine arabinoside

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00194

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Vidarabine

> <SYNONYMS>
9-beta-D-arabinofuranosyl-adenine; 9-beta-D-Arabinofuranosyladenine; 9-β-D-arabinofuranosyl-9H-purin-6-amine; 9-β-D-arabinofuranosyladenine; Spongoadenosine

> <BRANDS>
Arasena-A; Vira-A

$$$$


name: 195
definition_checksum: 60b35e676e1bf51c8cd6240a0257a9c7
format: sdf
definition:
195
  Mrv0541 02231214302D          

 22 23  0  0  1  0            999 V2000
    2.7770   -3.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    1.3885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    3.0385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205    3.8636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -4.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -5.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -5.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -3.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -2.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916   -1.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916   -1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    2.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205    3.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    4.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3495    3.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    5.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00195

> <SMILES>
CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3

> <INCHI_KEY>
InChIKey=NWIUTZDMDHAVTP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.05289125557385

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
307.214743799

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H29NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3-{4-[2-(cyclopropylmethoxy)ethyl]phenoxy}-2-hydroxypropyl)(propan-2-yl)amine

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
2.539234387333333

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MASS>
307.4278

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.087971415863102

> <JCHEM_PKA_STRONGEST_BASIC>
9.666166605708497

> <JCHEM_POLAR_SURFACE_AREA>
50.72

> <JCHEM_REFRACTIVITY>
88.63960000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
betaxolol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00195

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Betaxolol

> <SYNONYMS>
Betaxololum

> <BRANDS>
Betaxon; Betoptic; Betoptic S; Kerlone

> <SALTS>
Betaxolol Hydrochloride

$$$$


name: 196
definition_checksum: 6e00fce65d87b4b7e05b0cce58545208
format: sdf
definition:
196
  Mrv0541 02231214302D          

 22 24  0  0  0  0            999 V2000
    1.6500   -0.2897    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.7647    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540    0.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.7728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    0.1228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5471    1.4371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3721    0.4583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6867    2.7647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5117   -0.8693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040    0.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8796    2.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7046   -0.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992    2.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9242   -0.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 19  1  0  0  0  0
  6 21  2  0  0  0  0
  7 22  2  0  0  0  0
  8 18  2  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 22  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
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 20  2  0  0  0  0
 17 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00196

> <SMILES>
OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2

> <INCHI_KEY>
InChIKey=RFHAOTPXVQNOHP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
26.521181986617826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
306.104065446

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H12F2N6O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2,4-difluorophenyl)-1,3-bis(1H-1,2,4-triazol-1-yl)propan-2-ol

> <ALOGPS_LOGP>
0.58

> <JCHEM_LOGP>
0.5609582823333339

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MASS>
306.2708

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.707208218459204

> <JCHEM_PKA_STRONGEST_BASIC>
2.563235647156804

> <JCHEM_POLAR_SURFACE_AREA>
81.65

> <JCHEM_REFRACTIVITY>
97.1995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluconazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00196

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Fluconazole

> <BRANDS>
Diflucan; Elazor; Flucazol; Flucostat; Flunizol; Monicure; Pritenzol; Trican; Triflucan

$$$$


name: 65028
definition_checksum: 360978a71f4ad7312e20bbc293a1f29c
format: sdf
definition:
65028
  Mrv0541 02231214302D          

 22 22  0  0  1  0            999 V2000
    3.7935    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.8563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.0313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9370    0.6188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5080    0.6188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9370   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  1  0  0  0
  1 13  1  0  0  0  0
  2 16  1  0  0  0  0
  2 21  1  0  0  0  0
  3 16  2  0  0  0  0
  4 17  2  0  0  0  0
  7  5  1  6  0  0  0
  5 17  1  0  0  0  0
  8  6  1  1  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00198

> <SMILES>
CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1

> <INCHI_KEY>
InChIKey=VSZGPKBBMSAYNT-RRFJBIMHSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
34.64840068047427

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
312.204907394

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H28N2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl (3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylate

> <ALOGPS_LOGP>
1.30

> <JCHEM_LOGP>
1.1625985496666666

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MASS>
312.4045

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.033633753738549

> <JCHEM_PKA_STRONGEST_BASIC>
9.308437965946721

> <JCHEM_POLAR_SURFACE_AREA>
90.64999999999999

> <JCHEM_REFRACTIVITY>
84.20340000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oseltamivir

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00198

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oseltamivir

> <SYNONYMS>
(−)-oseltamivir

> <SALTS>
Oseltamivir phosphate

$$$$


name: 12560
definition_checksum: 011fe6bdb58884d5b8a88b532e926000
format: sdf
definition:
12560
  Mrv0541 02231214302D          

 51 53  0  0  1  0            999 V2000
    4.5376   -0.9760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376    0.4529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9887   -2.4873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    1.1675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0127    1.8819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    3.4214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876   -0.9760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    3.3109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0471    1.3810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2057    0.9833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2502   -1.6905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0127    0.4529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626   -0.9760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7751   -0.2615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7751   -1.6905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3626    0.4529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6001   -1.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7751    1.1675    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0127   -0.9760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1251   -1.6905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1251    1.1675    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1251    2.5964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6001   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -1.6905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8876   -2.4050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5376    1.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1918   -2.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    2.5964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2502   -0.2615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2502    1.1675    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3001   -3.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8377    0.4529    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8876    1.8819    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8377   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -3.1195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8377    1.8819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6001    1.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626    1.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1876   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396    3.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0752   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9260    0.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2502    2.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376   -3.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8377    3.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396    3.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15  1  1  6  0  0  0
 22  1  1  6  0  0  0
 18  2  1  6  0  0  0
 23  2  1  6  0  0  0
 17  3  1  1  0  0  0
  4 22  1  0  0  0  0
  4 37  1  0  0  0  0
  5 23  1  0  0  0  0
  5 35  1  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
 24  7  1  6  0  0  0
  7 51  1  0  0  0  0
 26  8  1  1  0  0  0
 30  9  1  6  0  0  0
 32 10  1  1  0  0  0
 34 11  1  1  0  0  0
 12 36  2  0  0  0  0
 13 39  2  0  0  0  0
 27 14  1  6  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 25  1  6  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  1  0  0  0
 21 36  1  0  0  0  0
 21 41  1  1  0  0  0
 22 26  1  0  0  0  0
 23 28  1  0  0  0  0
 24 28  1  0  0  0  0
 24 30  1  0  0  0  0
 24 42  1  0  0  0  0
 26 27  1  0  0  0  0
 27 33  1  0  0  0  0
 30 35  1  0  0  0  0
 31 34  1  0  0  0  0
 31 36  1  0  0  0  0
 31 43  1  1  0  0  0
 32 34  1  0  0  0  0
 32 38  1  0  0  0  0
 32 44  1  0  0  0  0
 33 37  1  0  0  0  0
 35 46  1  1  0  0  0
 37 47  1  6  0  0  0
 38 45  1  6  0  0  0
 45 50  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00199

> <SMILES>
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1

> <INCHI_KEY>
InChIKey=ULGZDMOVFRHVEP-RWJQBGPGSA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
78.21474107799995

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
733.461241235

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C37H67NO13

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
2.596388847333333

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MASS>
733.9268

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.90862050588721

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.438841177083088

> <JCHEM_PKA_STRONGEST_BASIC>
8.380974796874835

> <JCHEM_POLAR_SURFACE_AREA>
193.91

> <JCHEM_REFRACTIVITY>
186.03709999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
erythromycin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00199

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Erythromycin

> <SYNONYMS>
3''-O-demethylerythromycin; Abomacetin; Erythromycin A; Erythromycin C

> <BRANDS>
Akne-Mycin; E.E.S; E.E.S.; Ery; Ery-Ped; ERY-TAB; Eryc; Erygel; Erythra-Derm; Ilosone; ILOTYCIN; Staticin; T-stat

$$$$


definition_checksum: fdc80bdefdc34ba3392c88c10526b7e3
format: sdf
definition:
  Mrv0541 04191212102D          

 94105  0  0  1  0            999 V2000
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   -0.7591   -0.7620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7591    0.9361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6472    1.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3596    2.1164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4780    2.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8302    3.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9487    4.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7149    4.5657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7940    1.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9183    0.9361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7425    0.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1566    0.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7425   -0.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0900    2.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3677   -0.4036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1231   -5.0734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4556   -6.2294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1575   -6.7815    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0712   -7.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4324    2.9513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2175   -6.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5777   -7.0408    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 20 21  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 67 84  1  0  0  0  0
 11 64  8  0  0  0  0
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 15 64  8  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  1  0  0  0
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 40 41  1  1  0  0  0
 27 16  1  0  0  0  0
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 55 50  1  1  0  0  0
 53 51  2  0  0  0  0
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 55 60  1  0  0  0  0
 55 56  1  0  0  0  0
 57 56  1  0  0  0  0
 62 57  1  0  0  0  0
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 67 68  1  6  0  0  0
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 70 72  1  0  0  0  0
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 90 94  1  0  0  0  0
 49 64  8  0  0  0  0
M  CHG  2  64   1  94  -1
M  STY  4   1 DAT   2 DAT   3 DAT   4 DAT
M  SAL   1  2  11  64
M  SDT   1 MRV_COORDINATE_BOND_TYPE                              
M  SDD   1     0.0000    0.0000    DR    ALL  0       0  
M  SED   1 40
M  SAL   2  2   3  64
M  SDT   2 MRV_COORDINATE_BOND_TYPE                              
M  SDD   2     0.0000    0.0000    DR    ALL  0       0  
M  SED   2 41
M  SAL   3  2  15  64
M  SDT   3 MRV_COORDINATE_BOND_TYPE                              
M  SDD   3     0.0000    0.0000    DR    ALL  0       0  
M  SED   3 42
M  SAL   4  2  49  64
M  SDT   4 MRV_COORDINATE_BOND_TYPE                              
M  SDD   4     0.0000    0.0000    DR    ALL  0       0  
M  SED   4 105
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00200

> <SMILES>
[H]O[Co+]N1\C2=C(C)/C3=N/C(=C\C4=N\C(=C(C)/C5=N[C@@](C)([C@@]1([H])[C@H](CC(=O)N)[C@@]2(C)CCC(=O)NC[C@@H](C)OP(=O)([O-])O[C@H]1[C@@H](O)[C@H](O[C@@H]1CO)N1C=NC2=CC(C)=C(C)C=C12)[C@@](C)(CC(N)=O)[C@@H]5CCC(=O)N)\[C@@](C)(CC(=O)N)[C@@H]4CCC(=O)N)/C(C)(C)[C@@H]3CCC(=O)N

> <INCHI_IDENTIFIER>
InChI=1S/C62H90N13O14P.Co.H2O/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;1H2/q;+3;/p-3/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1

> <INCHI_KEY>
InChIKey=YOZNUFWCRFCGIH-WZHZPDAFSA-K

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_EXACT_MASS>
1345.567070949

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C62H89CoN13O15P

> <JCHEM_GHOSE_FILTER>
0

> <ALOGPS_LOGP>
2.53

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MASS>
1346.3551

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8410833510977307

> <JCHEM_PKA_STRONGEST_BASIC>
8.78252512721196

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.46e-02 g/l

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00200

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Hydroxocobalamin

> <SYNONYMS>
Hydroxycobalamin; Vitamin B-12b

> <BRANDS>
Alpha-Redisol; Cyanokit; Hydrocobamine

$$$$


name: 201
definition_checksum: a362373e9eb7c6b3eee5a37dc1eab564
format: sdf
definition:
201
  Mrv0541 02231214312D          

 14 15  0  0  0  0            999 V2000
    3.0791    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741    0.6639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -0.6639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0556    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8305    1.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00201

> <SMILES>
CN1C=NC2=C1C(=O)N(C)C(=O)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3

> <INCHI_KEY>
InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
18.954930921384214

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
194.080375584

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H10N4O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

> <ALOGPS_LOGP>
-0.24

> <JCHEM_LOGP>
-0.5456455916666669

> <ALOGPS_LOGS>
-1.25

> <JCHEM_MASS>
194.1906

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9241843687844741

> <JCHEM_POLAR_SURFACE_AREA>
58.440000000000005

> <JCHEM_REFRACTIVITY>
49.8312

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
caffeine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00201

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Caffeine

> <SYNONYMS>
1-methyltheobromine; 1,3,7-trimethylpurine-2,6-dione; 1,3,7-trimethylxanthine; 7-methyltheophylline; Anhydrous caffeine; Cafeína; Caféine; Coffein; Guaranine; Koffein; Mateína; Methyltheobromine; Theine

> <BRANDS>
Cafcit; Caffedrine; Dexitac; Durvitan; Enerjets; No-Doz; Pep-Back; Quick Pep; Vivarin; Wake-Up

> <SALTS>
Caffeine citrate

$$$$


name: 202
definition_checksum: 8c990dc95302f72c3b9f5f2f15708973
format: sdf
definition:
202
  Mrv0541 02231214312D          

 20 19  0  0  0  0            999 V2000
    4.5077    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0799   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2221   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3655    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.2063    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.2233    0.2063    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.0789    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5088   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7768   -0.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9519    0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6358   -0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8108    0.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9376    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7944    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9366    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6511   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2221   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3655    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 19  1  0  0  0  0
  2 16  1  0  0  0  0
  2 20  1  0  0  0  0
  3 19  2  0  0  0  0
  4 20  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  CHG  2   5   1   6   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00202

> <SMILES>
C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C14H30N2O4/c1-15(2,3)9-11-19-13(17)7-8-14(18)20-12-10-16(4,5)6/h7-12H2,1-6H3/q+2

> <INCHI_KEY>
InChIKey=AXOIZCJOOAYSMI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
33.154778734073865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
290.220557458

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_FORMULA>
C14H30N2O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl[2-({4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl}oxy)ethyl]azanium

> <ALOGPS_LOGP>
-2.49

> <JCHEM_LOGP>
-8.394079043610159

> <ALOGPS_LOGS>
-5.68

> <JCHEM_MASS>
290.399

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
-6.751914352242649

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
100.94059999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.57e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
succinylcholine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00202

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Succinylcholine

> <SYNONYMS>
Dicholine succinate; Succinocholine; Succinoylcholine; Succinylbischoline; Succinyldicholine; Suxamethonium

> <BRANDS>
Anectine; Quelicin; Scoline; Sucostrin

> <SALTS>
Succinylcholine Chloride

$$$$


name: 5212
definition_checksum: 408bdcdbe1691187f726b4f4b299e4a9
format: sdf
definition:
5212
  Mrv0541 02231214312D          

 33 36  0  0  0  0            999 V2000
    4.5080   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -2.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5756   -1.4889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0571   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5756   -0.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8318    0.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6391    0.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8318   -2.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8954    1.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1 16  1  0  0  0  0
  4 23  1  0  0  0  0
  4 32  1  0  0  0  0
  5 28  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 30  1  0  0  0  0
 10 25  2  0  0  0  0
 11 21  2  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 22 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 24  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 31  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00203

> <SMILES>
CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29)

> <INCHI_KEY>
InChIKey=BNRNXUUZRGQAQC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
51.177398593346254

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
474.204924168

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H30N6O4S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[2-ethoxy-5-(4-methylpiperazine-1-sulfonyl)phenyl]-1-methyl-3-propyl-1H,4H,7H-pyrazolo[4,3-d]pyrimidin-7-one

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
1.6464821276953228

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MASS>
474.576

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.271521788115507

> <JCHEM_PKA_STRONGEST_BASIC>
5.9693714214707825

> <JCHEM_POLAR_SURFACE_AREA>
109.13

> <JCHEM_REFRACTIVITY>
139.44050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sildenafil

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00203

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Sildenafil

> <BRANDS>
Revatio; Viagra

> <SALTS>
Sildenafil Citrate

$$$$


name: 204
definition_checksum: 28286075682adc6ae2c438efeda8ac2c
format: sdf
definition:
204
  Mrv0541 02231214312D          

 29 30  0  0  1  0            999 V2000
    5.9370    5.1564    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -5.1564    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3495    4.4419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5245    5.8708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -4.4419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -5.8708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    4.7439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -4.7439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    5.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -5.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  9  1  0  0  0  0
  1 28  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  2 10  1  0  0  0  0
  2 29  1  0  0  0  0
  3 15  1  0  0  0  0
  3 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  9 19  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00204

> <SMILES>
CN(CCOC1=CC=C(NS(C)(=O)=O)C=C1)CCC1=CC=C(NS(C)(=O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H27N3O5S2/c1-22(13-12-16-4-6-17(7-5-16)20-28(2,23)24)14-15-27-19-10-8-18(9-11-19)21-29(3,25)26/h4-11,20-21H,12-15H2,1-3H3

> <INCHI_KEY>
InChIKey=IXTMWRCNAAVVAI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
46.0314497578555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
441.139212369

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H27N3O5S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[4-(2-{[2-(4-methanesulfonamidophenoxy)ethyl](methyl)amino}ethyl)phenyl]methanesulfonamide

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
0.2379157528062352

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MASS>
441.565

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.777111708152624

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.145184001473005

> <JCHEM_PKA_STRONGEST_BASIC>
8.989392984355275

> <JCHEM_POLAR_SURFACE_AREA>
104.81

> <JCHEM_REFRACTIVITY>
113.27430000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dofetilide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00204

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Dofetilide

> <SYNONYMS>
Dofetilida; Dofetilidum

> <BRANDS>
Tikosyn

$$$$


name: 205
definition_checksum: 0b5acc130d5876fda15c159f8d30be53
format: sdf
definition:
205
  Mrv0541 02231214312D          

 17 18  0  0  0  0            999 V2000
    3.5220    3.0154    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.5222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.5222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.2846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.7597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  2  0  0  0  0
  3 10  2  0  0  0  0
  3 14  1  0  0  0  0
  4 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00205

> <SMILES>
CCC1=C(C(N)=NC(N)=N1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)

> <INCHI_KEY>
InChIKey=WKSAUQYGYAYLPV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
25.794130782433673

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
248.082874143

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H13ClN4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine

> <ALOGPS_LOGP>
2.62

> <JCHEM_LOGP>
2.748303154333333

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MASS>
248.711

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.222043955485603

> <JCHEM_PKA_STRONGEST_BASIC>
7.773183579634736

> <JCHEM_POLAR_SURFACE_AREA>
77.82

> <JCHEM_REFRACTIVITY>
71.54200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyrimethamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00205

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pyrimethamine

> <SYNONYMS>
2,4-Diamino-5-chlorophenyl-6-ethylpyrimidine; CD; Chloridine; Chloridyn; Diaminopyritamin; Ethylpyrimidine; Pirimetamina; Primethamine

> <BRANDS>
Daraprim

> <SALTS>
Pyrimethamine Hydrochloride

$$$$


name: 206
definition_checksum: 0feabe4799f7ab6fc1aed53814803dab
format: sdf
definition:
206
  Mrv0541 02231214312D          

 47 52  0  0  1  0            999 V2000
    9.0369   -1.7075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1915   -0.4251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5976   -2.1233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468   -1.1549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4832    0.9737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2049    1.5700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8723   -1.7140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4557    1.0837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9716   -0.4836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1074    1.7459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0836    0.8240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6474    0.1264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2224    0.7650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8083    0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9109   -0.7290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5553    1.1328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9505    1.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1007    0.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7849   -0.9219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3839   -0.2567    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7484    1.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8524    2.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4935    2.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0455    2.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3518   -1.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6734    2.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4206    1.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8431   -1.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1111    2.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7411    0.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880    1.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2743    2.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0110    1.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0385   -2.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5488    0.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0984    0.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8067   -0.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6143   -0.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9060    0.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1639   -0.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3226   -2.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1977    1.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5212    0.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2001   -0.3590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6583    1.2606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1100    0.6457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 19  1  1  6  0  0  0
  1 28  1  0  0  0  0
 20  2  1  1  0  0  0
  2 30  1  0  0  0  0
  3 25  1  0  0  0  0
  3 34  1  0  0  0  0
  4 25  2  0  0  0  0
  5 30  2  0  0  0  0
  6 33  1  0  0  0  0
  6 40  1  0  0  0  0
  7 38  1  0  0  0  0
  7 42  1  0  0  0  0
  8 39  1  0  0  0  0
  8 43  1  0  0  0  0
  9 41  1  0  0  0  0
  9 44  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 22  1  0  0  0  0
 11 21  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 45  1  6  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 46  1  6  0  0  0
 14 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 25  1  1  0  0  0
 16 21  1  0  0  0  0
 16 47  1  1  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 29  1  0  0  0  0
 27 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 35  1  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 36 39  1  0  0  0  0
 37 38  2  0  0  0  0
 38 41  1  0  0  0  0
 39 41  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00206

> <SMILES>
[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2

> <INCHI_IDENTIFIER>
InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1

> <INCHI_KEY>
InChIKey=QEVHRUUCFGRFIF-MDEJGZGSSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
66.05009821117685

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
608.273380888

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C33H40N2O9

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-[(3,4,5-trimethoxyphenyl)carbonyloxy]-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8-tetraene-19-carboxylate

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
3.531495942666668

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MASS>
608.6787

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.29011270669428

> <JCHEM_PKA_STRONGEST_BASIC>
7.559517906091002

> <JCHEM_POLAR_SURFACE_AREA>
117.78

> <JCHEM_REFRACTIVITY>
161.41849999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
reserpine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00206

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Reserpine

> <SYNONYMS>
(−)-reserpine; 3,4,5-trimethoxybenzoyl methyl reserpate

> <BRANDS>
Apoplon; Hiserpia; Novoreserpine; Reserfia; Serpalan; Serpanray; Serpasil

$$$$


definition_checksum: f884f52853b08800ac9ea449dfe8fdd8
format: sdf
definition:
  Mrv0541 04191212112D          

 52 54  0  0  0  0            999 V2000
   -3.2657    2.7280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7679    2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6782    2.0135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3554    1.9962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7679    1.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1845    0.6984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1845   -0.1266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7679   -0.7100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7679   -1.5350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4823   -1.9475    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1968   -1.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1968   -0.7100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9113   -0.2975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9113    0.5275    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3279    1.1109    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2657    3.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4751    2.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5310    0.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6258    0.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4823   -2.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876    0.9119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5585    2.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700    0.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6258    0.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6258   -0.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9113   -1.9475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4508   -0.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6394   -4.0318    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7987   -1.3996    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9737   -1.3996    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5612   -2.1141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9736   -2.8286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7986   -2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2112   -2.1141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1856   -4.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0519   -4.7463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6395   -5.4608    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1855   -5.4608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5981   -4.7463    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3820   -0.8162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2228   -6.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1814   -5.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5611   -3.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0362   -2.1141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1814   -4.1629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5980   -6.1752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0064   -4.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195   -1.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4487   -2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4824   -0.2975    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
  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
 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  3  1  0  0  0  0
  1 16  1  0  0  0  0
  3 17  1  1  0  0  0
 15 18  1  1  0  0  0
 14 19  1  1  0  0  0
 10 20  1  1  0  0  0
  6 21  1  1  0  0  0
  4 22  1  6  0  0  0
  6 23  1  6  0  0  0
 14 24  1  6  0  0  0
 13 25  1  6  0  0  0
  9 26  1  6  0  0  0
  7 27  1  6  0  0  0
 11 28  2  0  0  0  0
 25 29  1  0  0  0  0
 32 27  1  1  0  0  0
 30 26  1  1  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
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 37 30  1  0  0  0  0
 30 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
 31 42  1  6  0  0  0
 39 43  1  6  0  0  0
 41 44  1  6  0  0  0
 34 45  1  1  0  0  0
 36 46  1  1  0  0  0
 41 47  1  1  0  0  0
 40 48  1  1  0  0  0
 47 49  1  0  0  0  0
 46 50  1  0  0  0  0
 46 51  1  0  0  0  0
  8 52  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00207

> <SMILES>
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22+,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1

> <INCHI_KEY>
InChIKey=MQTOSJVFKKJCRP-BICOPXKESA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
83.10923293200645

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
748.508525778

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C38H72N2O12

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-2-ethyl-3,4,10-trihydroxy-13-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
2.4447815993333313

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MASS>
748.9845

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
12.89815406880848

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.428323628576404

> <JCHEM_PKA_STRONGEST_BASIC>
9.569664875084948

> <JCHEM_POLAR_SURFACE_AREA>
180.08

> <JCHEM_REFRACTIVITY>
194.1082

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
azithromycin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00207

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Azithromycin

> <SYNONYMS>
Azithromycine; Azithromycinum; Azitromicina

> <BRANDS>
AzaSite; Azenil; Azibiot; Azin; Azithrocin; Azitromax; Aztrin; Hemomycin; Misultina; Penalox; Sumamed; Vinzam; Zifin; Zithromax; Zitrocin; Zitrotek; Zmax

> <SALTS>
Azithromycin dihydrate

$$$$


name: 208
definition_checksum: 84b6862a3141ab270a5da99847be4115
format: sdf
definition:
208
  Mrv0541 02231214312D          

 17 19  0  0  1  0            999 V2000
    2.3645    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7176   -1.0764    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7176    0.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1991   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00208

> <SMILES>
ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2

> <INCHI_IDENTIFIER>
InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2

> <INCHI_KEY>
InChIKey=PHWBOXQYWZNQIN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.988709092303782

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
263.05354785

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H14ClNS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(2-chlorophenyl)methyl]-4H,5H,6H,7H-thieno[3,2-c]pyridine

> <ALOGPS_LOGP>
4.25

> <JCHEM_LOGP>
4.195930255999999

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MASS>
263.786

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.305803495158597

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
74.32800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ticlopidine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00208

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ticlopidine

> <BRANDS>
Ticlid

> <SALTS>
Ticlopidine Hydrochloride

$$$$


name: 5596
definition_checksum: 57c9ea40396407e322027f9db3e86f0d
format: sdf
definition:
5596
  Mrv0541 02231214312D          

 29 33  0  0  1  0            999 V2000
    7.3397    0.4677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9699   -0.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5636    0.2542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558    0.6113    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.7088    1.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4952    1.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    2.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6886    2.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8696   -0.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2020    0.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2472    1.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9016    0.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5428    0.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5532   -0.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3501   -0.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1470   -0.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1366   -1.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7304   -0.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7200   -1.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3606   -1.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3397   -1.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5273   -0.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5065   -2.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1575   -1.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1261   -2.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7408   -1.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7096   -2.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  2  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  9 15  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 25 29  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  CHG  1   4   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00209

> <SMILES>
OC(C(=O)OC1CC2CCC(C1)[N+]21CCCC1)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1

> <INCHI_KEY>
InChIKey=OYYDSUSKLWTMMQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
43.18387341881153

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
392.222568831

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C25H30NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2-hydroxy-2,2-diphenylacetyl)oxy]-8$l^{5}-azaspiro[bicyclo[3.2.1]octane-8,1'-pyrrolidin]-8-ylium

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
-0.5009602721384119

> <ALOGPS_LOGS>
-6.81

> <JCHEM_MASS>
392.5106

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.049373508646704

> <JCHEM_PKA_STRONGEST_BASIC>
-4.52680402731793

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
124.03830000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.68e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2-hydroxy-2,2-diphenylacetyl)oxy]-8$l^{5}-azaspiro[bicyclo[3.2.1]octane-8,1'-pyrrolidin]-8-ylium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00209

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Trospium

> <BRANDS>
Flotros; Regurin; Sanctura; Spasmex; Spasmolyt; Spasmoplex; Tropez OD; Trosec

> <SALTS>
Trospium chloride

$$$$


name: 210
definition_checksum: 9897e07f11a202a9e3d58740404bd2b8
format: sdf
definition:
210
  Mrv0541 02231214312D          

 31 36  0  0  0  0            999 V2000
    2.4469   -3.8851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9958    3.7168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3746    3.3417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0407   -3.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1604   -3.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4205   -3.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7306   -2.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3504   -3.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7306   -3.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0407   -2.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9076   -4.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1604   -2.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4205   -2.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4574   -2.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6604   -3.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6709   -2.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0875   -1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0770   -2.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2906   -1.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3010   -0.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7177   -0.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0979   -0.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9312    0.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3114    0.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7280    0.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3142    1.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9633    1.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5302    2.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3603    2.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5769    3.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 21  1  0  0  0  0
  2 31  1  0  0  0  0
  3 31  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  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
 24 27  1  0  0  0  0
 25 26  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00210

> <SMILES>
COC1=C(C=C(C=C1)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O)C12CC3CC(CC(C3)C1)C2

> <INCHI_IDENTIFIER>
InChI=1S/C28H28O3/c1-31-26-7-6-23(21-2-3-22-12-24(27(29)30)5-4-20(22)11-21)13-25(26)28-14-17-8-18(15-28)10-19(9-17)16-28/h2-7,11-13,17-19H,8-10,14-16H2,1H3,(H,29,30)

> <INCHI_KEY>
InChIKey=LZCDAPDGXCYOEH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
47.65154823585963

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
412.203844762

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C28H28O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[3-(adamantan-1-yl)-4-methoxyphenyl]naphthalene-2-carboxylic acid

> <ALOGPS_LOGP>
6.06

> <JCHEM_LOGP>
6.458501423666666

> <ALOGPS_LOGS>
-8.01

> <JCHEM_MASS>
412.5201

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9892612421177724

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8289204668822325

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
122.07189999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.01e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
adapalene

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00210

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Adapalene

> <SYNONYMS>
Adapaleno; Adapalenum

> <BRANDS>
Adaferin; Differin

$$$$


name: 211
definition_checksum: 01cc1cdf8da4e8575f69c1d45994db67
format: sdf
definition:
211
  Mrv0541 02231214312D          

 18 18  0  0  1  0            999 V2000
    3.0791    0.3630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.5246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.1880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.8381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -3.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 17  1  0  0  0  0
  3 12  1  0  0  0  0
  3 18  1  0  0  0  0
  4 15  2  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00211

> <SMILES>
COC1=CC(C(O)CNC(=O)CN)=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H18N2O4/c1-17-8-3-4-11(18-2)9(5-8)10(15)7-14-12(16)6-13/h3-5,10,15H,6-7,13H2,1-2H3,(H,14,16)

> <INCHI_KEY>
InChIKey=PTKSEFOSCHHMPD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
26.649608228886468

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
254.126657074

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H18N2O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]acetamide

> <ALOGPS_LOGP>
-0.49

> <JCHEM_LOGP>
-0.9519464609999999

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MASS>
254.2823

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.25703281593573

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.765053491042249

> <JCHEM_PKA_STRONGEST_BASIC>
8.139313298334233

> <JCHEM_POLAR_SURFACE_AREA>
93.80999999999999

> <JCHEM_REFRACTIVITY>
66.22380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
midodrine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00211

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Midodrine

> <SYNONYMS>
Midodrin; Midodrina; Midodrinum

> <BRANDS>
ProAmatine

> <SALTS>
Midodrine Hydrochloride

$$$$


name: 212
definition_checksum: 460cdfdb49345fcd5f05cbf4312fcfb9
format: sdf
definition:
212
  Mrv0541 02231214312D          

 44 47  0  0  1  0            999 V2000
    6.3799    1.9668    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.3168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.7293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.3168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    1.2523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.3794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.7293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.9207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.5082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4662   -2.9787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6857   -2.4358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.7293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220    0.3168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -0.5082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -1.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -3.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.9207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6655   -1.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.7293    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0944    1.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7925    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5069    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0780    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2050    3.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1336   -1.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    0.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    1.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732   -3.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    0.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    1.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    1.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
 15  2  1  6  0  0  0
 16  3  1  1  0  0  0
  4 25  2  0  0  0  0
  7 31  2  0  0  0  0
 17  8  1  6  0  0  0
  8 25  1  0  0  0  0
 26  9  1  1  0  0  0
  9 31  1  0  0  0  0
 10 33  1  0  0  0  0
 10 41  1  0  0  0  0
 11 38  1  0  0  0  0
 11 41  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 33  1  0  0  0  0
 28 29  1  6  0  0  0
 28 31  1  0  0  0  0
 28 32  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 30 36  1  0  0  0  0
 32 37  1  0  0  0  0
 33 38  2  0  0  0  0
 37 39  2  0  0  0  0
 37 40  1  0  0  0  0
 39 42  1  0  0  0  0
 40 43  2  0  0  0  0
 42 44  2  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00212

> <SMILES>
CC(C)(C)S(=O)(=O)C[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@H](CC1CCCCC1)[C@H](O)[C@H](O)C1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C33H50N4O6S/c1-33(2,3)44(42,43)20-25(16-22-10-6-4-7-11-22)31(40)37-28(18-26-19-34-21-35-26)32(41)36-27(17-23-12-8-5-9-13-23)30(39)29(38)24-14-15-24/h4,6-7,10-11,19,21,23-25,27-30,38-39H,5,8-9,12-18,20H2,1-3H3,(H,34,35)(H,36,41)(H,37,40)/t25-,27+,28-,29+,30-/m0/s1

> <INCHI_KEY>
InChIKey=UXIGZRQVLGFTOU-PUNKFERVSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
68.66935288867195

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
630.345106042

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C33H50N4O6S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2R)-2-benzyl-3-(2-methylpropane-2-sulfonyl)propanamido]-N-[(2R,3S,4R)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]-3-(1H-imidazol-5-yl)propanamide

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
2.3680428553333313

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MASS>
630.838

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.924078501455423

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.323535355459672

> <JCHEM_PKA_STRONGEST_BASIC>
6.743018412630483

> <JCHEM_POLAR_SURFACE_AREA>
161.47999999999996

> <JCHEM_REFRACTIVITY>
169.59929999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
remikiren

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00212

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Remikiren

$$$$


