4595
  -OEChem-10051719253D

 41 44  0     1  0  0  0  0  0999 V2000
    0.8253    1.0488    1.3014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6613   -1.3397   -0.4516 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9959    0.1029   -0.5578 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7173    1.4580   -0.2637 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784   -1.2331    0.7488 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6255   -2.5795    0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5502   -2.6918   -0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3560   -1.4474   -0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9324   -0.2196    0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4288   -0.0313    0.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1877   -1.1067   -0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0343    0.6775    0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1036   -0.0514   -0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4676   -2.4125   -0.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2357    2.0395    0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3599    0.5168   -0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2713    0.2321   -0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5932    1.3090   -1.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4876    2.6193    0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5321    1.8676   -0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6759    2.1346   -0.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0214   -0.8932    0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0529   -1.1833    1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2331   -2.6834    1.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3178   -3.4153    0.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1450   -3.5740    0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1777   -2.8279   -1.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5381   -1.0612   -1.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8545   -1.9643   -0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9914   -2.8959   -0.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801   -2.0056   -1.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8264   -3.1292   -1.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4334    2.6428    1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1826   -0.0592   -0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6165    1.4793   -1.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6446    3.6686    0.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4967    2.3375   -0.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7591    3.1811   -1.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9959   -0.5507    0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4860   -1.3251    1.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2020   -1.6782   -0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 17  2  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 19  1  0  0  0  0
 15 33  1  0  0  0  0
 16 20  1  0  0  0  0
 16 34  1  0  0  0  0
 17 22  1  0  0  0  0
 18 21  2  0  0  0  0
 18 35  1  0  0  0  0
 19 20  2  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00904

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2

> <INCHI_IDENTIFIER>
InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3

> <INCHI_KEY>
FELGMEQIXOGIFQ-UHFFFAOYSA-N

> <FORMULA>
C18H19N3O

> <MOLECULAR_WEIGHT>
293.363

> <EXACT_MASS>
293.152812245

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6884348057950048

> <JCHEM_AVERAGE_POLARIZABILITY>
33.16037978817858

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-methyl-3-[(2-methyl-1H-imidazol-1-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazol-4-one

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
2.3499651703333324

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.126268472929226

> <JCHEM_PKA_STRONGEST_BASIC>
7.3443138844877165

> <JCHEM_POLAR_SURFACE_AREA>
39.82

> <JCHEM_REFRACTIVITY>
86.77950000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$