24178120
  -OEChem-10051721033D

 38 41  0     1  0  0  0  0  0999 V2000
    0.4962    2.0702   -1.6165 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3223    2.7659    0.7750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7573    0.7779    0.0347 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2280   -0.6361   -0.0557 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3517    1.8107   -0.2296 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6118    2.7899    0.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9969    2.2254    0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3980    0.4974   -0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7505    1.7848    0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276    0.4802    0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7881   -0.1289    0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6372   -0.6561   -0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8200    0.3961    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2829   -1.8873   -0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5841   -1.4037    0.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0396    0.2249   -0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6751   -1.9786   -0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4411   -0.8396    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6312   -2.3249    0.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0866   -0.6965   -0.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3434   -3.3004   -0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8824   -1.9713    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5079    3.8171    0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4737    2.7933    1.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7269    2.5052    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3270    2.5967   -0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6452    3.0241   -1.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4296    1.2770    0.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905   -2.7840   -0.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6436   -1.7104    1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2308    1.2047   -0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5244   -0.9026    0.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4757   -3.3143    1.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0607   -0.4223   -0.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4200   -3.8149    0.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7827   -3.9353   -1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3500   -3.1829   -0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6983   -2.6879    0.1248 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 18  2  0  0  0  0
 13 28  1  0  0  0  0
 14 17  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>
DB07469

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$