VIN
  Mrv0541 02241214162D          

 32 37  0  0  0  0            999 V2000
    1.0819   -0.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4181    0.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2614   -0.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6946   -0.6552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9336    1.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2385    0.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2230    0.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0748   -0.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4094   -0.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6077   -1.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1131    1.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1058    2.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8520    1.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0436    0.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8953   -1.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1938   -0.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2748   -1.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2219    1.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3916    2.5384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    0.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5280    1.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8073    0.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1879   -2.7815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0287    2.1590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2003   -0.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6847    0.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5052    0.1371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9896    0.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8102    0.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6535    1.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  1  1  0  0  0  0
  3  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  2  1  0  0  0  0
  6  9  1  0  0  0  0
  7  3  2  0  0  0  0
  9  4  1  0  0  0  0
  9 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11  5  2  0  0  0  0
 11  7  1  0  0  0  0
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 13  6  2  0  0  0  0
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 14  7  1  0  0  0  0
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 15  8  1  0  0  0  0
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 29 28  1  0  0  0  0
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 30 32  1  0  0  0  0
 31 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08703

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)OC1=CC=C2C(CCC3=C2C2=C(C=NC2=O)C2=C3N(CCO)C3=CC=CC=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H24N2O3/c1-15(2)32-17-8-10-18-16(13-17)7-9-20-23(18)25-21(14-28-27(25)31)24-19-5-3-4-6-22(19)29(11-12-30)26(20)24/h3-6,8,10,13-15,30H,7,9,11-12H2,1-2H3

> <INCHI_KEY>
FGKKIHITEICGMN-UHFFFAOYSA-N

> <FORMULA>
C27H24N2O3

> <MOLECULAR_WEIGHT>
424.4911

> <EXACT_MASS>
424.178692644

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.9805303307036307e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
48.25585922875888

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2-hydroxyethyl)-20-(propan-2-yloxy)-3,13-diazahexacyclo[14.8.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tetracosa-1(16),2(10),4,6,8,11(15),12,17,19,21-decaen-14-one

> <ALOGPS_LOGP>
4.53

> <JCHEM_LOGP>
4.593111158

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.449383273438285

> <JCHEM_PKA_STRONGEST_BASIC>
0.4791015344210986

> <JCHEM_POLAR_SURFACE_AREA>
63.81999999999999

> <JCHEM_REFRACTIVITY>
126.3277

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.79e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08703

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
12-(2-hydroxyethyl)-2-(1-methylethoxy)-13,14-dihydronaphtho[2,1-a]pyrrolo[3,4-c]carbazol-5(12H)-one

$$$$