24178119
  -OEChem-10051721033D

 38 41  0     1  0  0  0  0  0999 V2000
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   -2.6461    2.1669   -0.7523 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6686    0.8145   -0.0449 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0803   -0.8783    0.1135 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5660    1.5255    0.2478 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2271    2.6241   -0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6874    2.2801   -0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3689    0.3361    0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9553    1.2797   -0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4266   -0.1085   -0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8232    0.0719   -0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4704   -1.1089    0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7920   -0.4014   -0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9211   -2.4191    0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8027   -1.2297   -0.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168    0.6190    0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2175   -1.7125    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2850   -2.7189    0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8479    0.6292   -0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9755   -1.9842   -0.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1896   -0.1356    0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1689   -1.4371   -0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0225    3.6314   -0.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0697    2.5850   -1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3526    2.6503   -0.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9767    2.7162    0.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0095    2.7099    1.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2082   -3.2215    0.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9105   -1.6826   -0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0671    1.6250    0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2725   -1.9725    0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6186   -3.7410    0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7826    1.4320    0.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7720    1.0392   -1.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8556    0.2074   -0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9622   -2.9940   -1.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1189    0.2892    0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0825   -2.0239   -0.1613 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
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 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07468

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$