9978312
  -OEChem-10051720593D

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    5.2900    3.1666    0.0601 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3576   -5.3278    1.5631 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2989   -5.1892   -0.7011 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933   -0.9370   -0.4233 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8517    3.5564    0.4409 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7488    1.0581   -0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4833   -0.3057   -0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1741    1.2216   -0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7296   -0.0412   -0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3774    1.8707    0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6650    1.3366    0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8550   -2.3591   -0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8193   -0.8519   -0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9141   -0.0029   -0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5020    3.3092    0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0601    2.3135    0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1089   -0.2641   -0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6161    2.4257    0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9853   -3.1740    0.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2506   -0.5547   -0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4423    2.1071   -0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9576    0.8352   -0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8415   -1.0076    1.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9502   -0.6345   -1.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2162   -4.6502    0.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1307   -1.5397    1.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2394   -1.1664   -1.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8296   -1.6190   -0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0062   -2.7124   -1.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7330   -2.5047   -1.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9676   -1.9176   -0.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6818    3.3145    0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5222   -1.2530   -0.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8279   -2.7963    1.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0729   -3.0680    1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2407    4.4786    0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0325    0.6873   -0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3108   -0.9524    1.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5052   -0.2855   -2.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5904   -1.8919    1.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7839   -1.2280   -2.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7677    3.9733    0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8335   -2.0331   -0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5218   -6.2834    1.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 20  2  0  0  0  0
  3 23  1  0  0  0  0
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  6  9  1  0  0  0  0
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 30 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07265

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JDARUOOLJCFUOY-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$