BL4
  Mrv0541 02241213272D          

 22 25  0  0  0  0            999 V2000
   -0.4442   -1.9965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4442   -1.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2703   -0.7590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3566   -1.5795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0549   -1.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5399   -0.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0549    0.3209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3099    1.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1168    1.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3718    2.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8198    2.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0128    2.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7578    1.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2703    0.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4442    0.4785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1586    0.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1586   -0.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8731    0.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5876    0.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5876   -0.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8731   -1.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8731   -1.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  3  5  1  0  0  0  0
  3  4  1  6  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  7 14  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  8  2  0  0  0  0
 14  3  1  0  0  0  0
 15 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17  2  1  0  0  0  0
 17 21  2  0  0  0  0
 18 16  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07468

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
NJBBBRZNBVLTRZ-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>
-4.475452554919175e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
31.36818327445447

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aS)-3a-hydroxy-5-methyl-1-phenyl-1H,2H,3H,3aH,4H-pyrrolo[2,3-b]quinolin-4-one

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
2.8795248213333338

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.545473726950306

> <JCHEM_PKA_STRONGEST_BASIC>
2.3802735905903454

> <JCHEM_POLAR_SURFACE_AREA>
52.9

> <JCHEM_REFRACTIVITY>
87.24510000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07468

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3aS)-3a-hydroxy-5-methyl-1-phenyl-1,2,3,3a-tetrahydro-4H-pyrrolo[2,3-b]quinolin-4-one

$$$$