I4A
  Mrv0541 02241213452D          

 27 30  0  0  0  0            999 V2000
    3.4126    0.6582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6028    0.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0613    1.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3346   -0.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5248   -0.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2565   -1.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4316   -1.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0346   -1.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8574   -1.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4172   -1.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2926   -0.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5772   -0.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1901   -0.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7980   -1.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6078   -1.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8761   -0.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8657    0.0588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8798    0.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1724    1.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1865    2.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5208    2.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5067    3.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2141    3.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2147    3.7829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2422    2.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2563    1.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5490    0.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  4  1  0  0  0  0
  3  2  2  0  0  0  0
  4 16  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6 14  2  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  7  2  0  0  0  0
 14 15  1  0  0  0  0
 16 15  2  0  0  0  0
 17  5  1  0  0  0  0
 17 13  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 22 24  2  0  0  0  0
 23 22  1  0  0  0  0
 25 21  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07945

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)C1=CC=CC(CN2C3=C(CCCCC3)C3=CC=CC(C(O)=O)=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H22N2O3/c23-21(25)15-7-4-6-14(12-15)13-24-19-11-3-1-2-8-16(19)17-9-5-10-18(20(17)24)22(26)27/h4-7,9-10,12H,1-3,8,11,13H2,(H2,23,25)(H,26,27)

> <INCHI_KEY>
GKBQRPKZHUFGOB-UHFFFAOYSA-N

> <FORMULA>
C22H22N2O3

> <MOLECULAR_WEIGHT>
362.4217

> <EXACT_MASS>
362.16304258

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996604176778666

> <JCHEM_AVERAGE_POLARIZABILITY>
39.39218239415487

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(3-carbamoylphenyl)methyl]-5H,6H,7H,8H,9H,10H-cyclohepta[b]indole-4-carboxylic acid

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
4.1892967290000005

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.510861123375161

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.531132001151925

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3408823532486139

> <JCHEM_POLAR_SURFACE_AREA>
85.32

> <JCHEM_REFRACTIVITY>
105.10309999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07945

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(3-carbamoylbenzyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxylic acid

$$$$