BL6
  Mrv0541 02241213272D          

 22 25  0  0  0  0            999 V2000
    1.0223    1.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3079    1.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4066    1.1193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1912    1.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6762    0.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7368    1.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4513    0.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0223    0.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4066    0.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4462   -0.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8941   -1.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1491   -2.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2531   -0.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3079    2.3568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4928    1.9398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1912    0.0393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5081   -1.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9560   -2.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3079   -0.1182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7368   -0.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1657   -0.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4513    1.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  6  0  0  0
  4  5  1  0  0  0  0
  5 16  1  0  0  0  0
  6 22  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  2  0  0  0  0
  8 19  1  0  0  0  0
  8 20  2  0  0  0  0
  9 16  1  0  0  0  0
  9 19  2  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 18  2  0  0  0  0
 13 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07469

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=C2C(=C1)N=C1N(CC[C@@]1(O)C2=O)C1=CC=CC=C1

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

> <INCHI_KEY>
KAJFGRLMKVNMLH-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>
-6.093097668593154e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
31.643065479775732

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aS)-3a-hydroxy-7-methyl-1-phenyl-1H,2H,3H,3aH,4H-pyrrolo[2,3-b]quinolin-4-one

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
2.8795248213333338

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.548730578573176

> <JCHEM_PKA_STRONGEST_BASIC>
2.345823606532463

> <JCHEM_POLAR_SURFACE_AREA>
52.9

> <JCHEM_REFRACTIVITY>
87.24510000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07469

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3aS)-3a-hydroxy-7-methyl-1-phenyl-1,2,3,3a-tetrahydro-4H-pyrrolo[2,3-b]quinolin-4-one

$$$$