826
  Mrv0541 02231217222D          

 30 34  0  0  0  0            999 V2000
    6.5105   -1.9180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9585   -1.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1515   -1.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5995   -0.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8544   -0.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6614    0.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2134   -0.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3024    0.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5573    1.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4954    0.3629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405   -0.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335   -0.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8815    0.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1364    0.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9434    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4690    1.2894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8015    0.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0565    0.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5045   -0.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3025   -0.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5575    0.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0054    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4690    2.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1835    2.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1835    3.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8979    3.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6124    3.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3269    3.7644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6124    2.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8979    2.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 30  2  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04030

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC=C(CN2C3=C(CCN(C3)C(=O)C3=CC=C(O)C=C3)C3=CC=CC=C23)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H22N2O3/c28-19-9-5-17(6-10-19)15-27-23-4-2-1-3-21(23)22-13-14-26(16-24(22)27)25(30)18-7-11-20(29)12-8-18/h1-12,28-29H,13-16H2

> <INCHI_KEY>
ADXYEWMDAGIULV-UHFFFAOYSA-N

> <FORMULA>
C25H22N2O3

> <MOLECULAR_WEIGHT>
398.4538

> <EXACT_MASS>
398.16304258

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.034810179382652955

> <JCHEM_AVERAGE_POLARIZABILITY>
44.18462189067915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{9-[(4-hydroxyphenyl)methyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}phenol

> <ALOGPS_LOGP>
4.33

> <JCHEM_LOGP>
4.395381521666667

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.258758034782247

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.450197005543394

> <JCHEM_PKA_STRONGEST_BASIC>
-1.189136077475772

> <JCHEM_POLAR_SURFACE_AREA>
65.7

> <JCHEM_REFRACTIVITY>
117.28710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04030

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00323

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,3,4,9-Tetrahydro-2-(Hydroxybenzoyl)-9-[(4-Hydroxyphenyl)Methyl]-6-Methoxy-2h-Pyrido[3,4-B]Indole

$$$$