330
  Mrv0541 02241213082D          

 31 35  0  0  0  0            999 V2000
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    0.4451   -3.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5438   -2.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1162   -1.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1507   -1.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2186   -1.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1051   -3.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0064   -4.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6664   -5.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251   -4.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5238   -3.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8638   -3.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8749   -2.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9736   -3.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6233   -1.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1846   -2.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8663   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9889   -2.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6706   -0.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2319   -1.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1300   -3.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9517   -4.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2987   -4.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3241   -0.4294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9756   -1.1167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9992   -2.1719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9136   -0.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2477   -4.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1490   -5.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7830   -3.1872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1204   -4.8317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4  5  1  0  0  0  0
  5 24  2  0  0  0  0
  5 25  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  2  0  0  0  0
  7 12  2  0  0  0  0
  7  8  1  0  0  0  0
  8 28  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 15  1  0  0  0  0
 13 14  2  0  0  0  0
 14 30  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
 21 22  1  0  0  0  0
 21 30  1  0  0  0  0
 22 23  1  0  0  0  0
 23 31  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07006

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=CC=C1C1=CC2=C(C3=C(C=CC(O)=C3)N2CCCO)C2=C1C(=O)NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H20N2O5/c1-31-19-6-3-2-5-14(19)15-12-18-20(22-21(15)23(29)25-24(22)30)16-11-13(28)7-8-17(16)26(18)9-4-10-27/h2-3,5-8,11-12,27-28H,4,9-10H2,1H3,(H,25,29,30)

> <INCHI_KEY>
AOGOZJCRIFBTTN-UHFFFAOYSA-N

> <FORMULA>
C24H20N2O5

> <MOLECULAR_WEIGHT>
416.426

> <EXACT_MASS>
416.13722176

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.07719038868218714

> <JCHEM_AVERAGE_POLARIZABILITY>
44.0747574143504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-hydroxy-6-(3-hydroxypropyl)-4-(2-methoxyphenyl)-1H,2H,3H,6H-pyrrolo[3,4-c]carbazole-1,3-dione

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
2.5905854790000005

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.421806588119301

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.103705167574322

> <JCHEM_PKA_STRONGEST_BASIC>
-2.39502556196983

> <JCHEM_POLAR_SURFACE_AREA>
100.79

> <JCHEM_REFRACTIVITY>
116.36369999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07006

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
9-HYDROXY-6-(3-HYDROXYPROPYL)-4-(2-METHOXYPHENYL)PYRROLO[3,4-C]CARBAZOLE-1,3(2H,6H)-DIONE

$$$$