BIT
  Mrv0541 02231215502D          

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    0.3399    2.1503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3399    1.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0544    0.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7689    1.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4833    0.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1978    1.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4833    0.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0544    0.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7689   -0.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3745    0.9128    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3745    0.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3399   -0.3247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1592   -0.1671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8621   -1.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2211   -1.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB01944

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB01944

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00711

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(S)-blebbistatin

$$$$