5287792
  -OEChem-10051719453D

 38 41  0     1  0  0  0  0  0999 V2000
    0.5287    1.9874   -1.5879 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    2.5025    0.7985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7788    0.7827    0.0543 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1171   -0.7433   -0.1029 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3850    1.6959   -0.2073 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5109    2.7105    0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9310    2.2396    0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400    0.4252   -0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    1.5707    0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3823    0.2326    0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8619   -0.0614    0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5227   -0.8472   -0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7678    0.0634    0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0917   -2.1092   -0.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7574   -1.3839    0.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1252    0.3579   -0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3121   -1.2015   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767   -2.2852   -0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8576   -2.2414    0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2254   -0.4995   -0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7896   -1.3967    0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0916   -1.7991    0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3501    3.7400    0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3604    2.6735    1.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6350    2.5379    0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2517    2.6572   -0.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7332    2.9338   -1.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4215    0.9093    0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4558   -2.9702   -0.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8296   -1.7625    0.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2654    1.3607   -0.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8910   -3.2763   -0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7563   -3.2506    0.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1861   -0.1562   -0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2513   -0.7078    0.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0431   -2.4117    0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2294   -1.2245   -0.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9486   -2.4661    0.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 27  1  0  0  0  0
  2  9  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  8  2  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 13 17  2  0  0  0  0
 13 28  1  0  0  0  0
 14 18  2  0  0  0  0
 14 29  1  0  0  0  0
 15 19  1  0  0  0  0
 15 30  1  0  0  0  0
 16 20  2  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 32  1  0  0  0  0
 19 22  2  0  0  0  0
 19 33  1  0  0  0  0
 20 22  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01944

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC=C2N=C3N(CC[C@@]3(O)C(=O)C2=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H16N2O2/c1-12-7-8-15-14(11-12)16(21)18(22)9-10-20(17(18)19-15)13-5-3-2-4-6-13/h2-8,11,22H,9-10H2,1H3/t18-/m1/s1

> <INCHI_KEY>
LZAXPYOBKSJSEX-GOSISDBHSA-N

> <FORMULA>
C18H16N2O2

> <MOLECULAR_WEIGHT>
292.3318

> <EXACT_MASS>
292.121177766

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.486876745193749e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
31.71346493782814

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aS)-3a-hydroxy-6-methyl-1-phenyl-1H,2H,3H,3aH,4H-pyrrolo[2,3-b]quinolin-4-one

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
2.8795248213333338

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.537417038192183

> <JCHEM_PKA_STRONGEST_BASIC>
2.731453494563788

> <JCHEM_POLAR_SURFACE_AREA>
52.9

> <JCHEM_REFRACTIVITY>
87.24510000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$