19734439
  -OEChem-10261720143D

 42 45  0     1  0  0  0  0  0999 V2000
    0.9047    1.3655    1.1545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3175   -0.4265   -0.7865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4832   -1.3569   -0.2754 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4032    0.1548   -0.5465 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4167    1.0442   -0.2521 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5836   -0.9122    0.7417 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9234   -2.2923    0.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2789   -2.5495    0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1602   -1.3550    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7997   -0.0724    0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5633    0.2343    0.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3340   -0.8313   -0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9605    0.7446    0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -0.0866   -0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2262   -2.5237   -0.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2381    2.1104    0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2992    0.3831   -0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7023   -0.0568   -0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2813    1.4748   -0.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5333    2.5922    0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5468    1.7400   -0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5366    2.0029   -0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1943   -1.3836    0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2800   -0.7654    1.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5760   -2.3428    2.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6613   -3.0942    0.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7962   -3.4468    0.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0638   -2.7365   -0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6729   -0.5530   -1.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7885   -1.7919   -0.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7513   -2.2812   -1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5579   -3.3620   -0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9315   -2.7903    0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4613    2.7913    0.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3513    1.9109   -1.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7488    3.6444    0.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5415    2.1488   -0.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    3.0241   -0.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5979   -1.7850    1.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1702   -2.0936   -0.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2308   -1.3126    0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1260    0.1065   -0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 17  1  0  0  0  0
  2 42  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 12  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 18  2  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 20  2  0  0  0  0
 16 34  1  0  0  0  0
 17 21  2  0  0  0  0
 18 23  1  0  0  0  0
 19 22  2  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01836

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]C1=C([H])N(C(=N1)C([H])([H])[H])C([H])([H])C1([H])C(=O)C2=C(N(C3=C(O)C([H])=C([H])C([H])=C23)C([H])([H])[H])C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H19N3O2/c1-11-19-8-9-21(11)10-12-6-7-14-16(18(12)23)13-4-3-5-15(22)17(13)20(14)2/h3-5,8-9,12,22H,6-7,10H2,1-2H3

> <INCHI_KEY>
XVDKMEPUFIAQFH-UHFFFAOYSA-N

> <FORMULA>
C18H19N3O2

> <MOLECULAR_WEIGHT>
309.369

> <EXACT_MASS>
309.147726864

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
34.037312147723455

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
1.9297595308017137

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.275831123593807

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.045135503149957

> <JCHEM_PKA_STRONGEST_BASIC>
7.335577656504649

> <JCHEM_POLAR_SURFACE_AREA>
60.05

> <JCHEM_REFRACTIVITY>
88.7604

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-hydroxy-9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one

> <JCHEM_VEBER_RULE>
0

$$$$