Mrv0541 04191212132D          

 30 32  0  0  0  0            999 V2000
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    4.3618   -4.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0780   -4.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7899   -4.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7899   -5.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0780   -6.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6476   -6.0482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5047   -4.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2190   -4.8114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9338   -4.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6479   -4.8124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9343   -3.5744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3624   -3.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7913   -3.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2183   -5.6364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9325   -6.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2166   -7.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  8  1  0  0  0  0
  2  3  1  0  0  0  0
 13 14  2  0  0  0  0
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  8  9  1  0  0  0  0
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  3  4  2  0  0  0  0
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  9 10  1  0  0  0  0
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  4  5  1  0  0  0  0
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  5  6  2  0  0  0  0
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  6  1  1  0  0  0  0
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  1  7  1  0  0  0  0
  1  2  2  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
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 29 30  2  0  0  0  0
 30 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00522

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=CC=C(NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)C2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H20N2O5/c26-19-12-6-15(7-13-19)14-20(25-21(27)16-4-2-1-3-5-16)22(28)24-18-10-8-17(9-11-18)23(29)30/h1-13,20,26H,14H2,(H,24,28)(H,25,27)(H,29,30)/t20-/m0/s1

> <INCHI_KEY>
SPPTWHFVYKCNNK-FQEVSTJZSA-N

> <FORMULA>
C23H20N2O5

> <MOLECULAR_WEIGHT>
404.4153

> <EXACT_MASS>
404.13722176

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0016894972916037

> <JCHEM_AVERAGE_POLARIZABILITY>
42.120778712062936

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(2S)-3-(4-hydroxyphenyl)-2-(phenylformamido)propanamido]benzoic acid

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
3.5389555783333333

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.503912519104427

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.157471380782726

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3006283420418345

> <JCHEM_POLAR_SURFACE_AREA>
115.73000000000002

> <JCHEM_REFRACTIVITY>
112.745

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00522

> <SECONDARY_ACCESSION_NUMBERS>
APRD00818

> <DRUG_GROUPS>
investigational; withdrawn

> <GENERIC_NAME>
Bentiromide

> <SYNONYMS>
Bentiromide; Bentiromido; Bentiromidum; BTPABA; PFT

> <INTERNATIONAL_BRANDS>
PFD

$$$$