839
  Mrv0541 02241213192D          

 30 34  0  0  0  0            999 V2000
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    2.1340   -1.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6593   -0.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7870   -2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9653   -2.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6183   -2.9232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1912   -3.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0199   -3.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242   -3.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0672   -4.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5059   -5.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7489   -6.0091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7016   -5.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4586   -4.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8311   -1.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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 23 24  2  0  0  0  0
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 29 30  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07265

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CCN1C2=C(C=C(O)C=C2)C2=C1C=C(C1=C2C(=O)NC1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H16N2O5/c26-13-6-7-16-15(10-13)19-17(25(16)9-8-18(27)28)11-14(12-4-2-1-3-5-12)20-21(19)23(30)24-22(20)29/h1-7,10-11,26H,8-9H2,(H,27,28)(H,24,29,30)

> <INCHI_KEY>
JDARUOOLJCFUOY-UHFFFAOYSA-N

> <FORMULA>
C23H16N2O5

> <MOLECULAR_WEIGHT>
400.3835

> <EXACT_MASS>
400.105921632

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0719179789869777

> <JCHEM_AVERAGE_POLARIZABILITY>
41.512917684685846

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{9-hydroxy-1,3-dioxo-4-phenyl-1H,2H,3H,6H-pyrrolo[3,4-c]carbazol-6-yl}propanoic acid

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
3.093395062333333

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.13105482748002

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.0738288825834035

> <JCHEM_PKA_STRONGEST_BASIC>
-5.550821912768692

> <JCHEM_POLAR_SURFACE_AREA>
108.63

> <JCHEM_REFRACTIVITY>
109.52680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07265

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(9-HYDROXY-1,3-DIOXO-4-PHENYL-2,3-DIHYDROPYRROLO[3,4-C]CARBAZOL-6(1H)-YL)PROPANOIC ACID

$$$$