71749264
  -OEChem-10261720143D

 42 45  0     1  0  0  0  0  0999 V2000
    0.8786   -1.1972    1.1777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8684   -1.7828   -0.2725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3631    1.6241   -0.3924 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4213   -0.2947   -0.5939 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2820   -1.4002   -0.0964 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6776    1.0152    0.6434 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0936    2.4387    0.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0962    2.7104   -0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0407    1.5685   -0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7488    0.2894    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5973   -0.0686    0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4177    0.8226   -0.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9524   -0.4689    0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9470    0.3927   -0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0557    2.7971   -0.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3024   -1.8042    0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2703   -0.0176   -0.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6484   -0.2531    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2624   -1.5481   -1.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6222   -2.2269    0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5896   -1.3455   -0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233   -2.2119   -0.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1547    0.9608    0.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3577    0.8728    1.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8737    3.1913    0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7531    2.5648    1.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2540    2.8190   -1.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5711    3.6520    0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9937    1.7072   -0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7484    0.5617   -1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4850    3.3208   -0.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3542    3.4437   -1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8395    2.4942   -1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5622   -2.5069    0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0301    0.6648   -0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3711   -1.8505   -1.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8799   -3.2587    0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6842   -3.2330   -1.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0833    1.8406    0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119    1.1560    1.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2111    0.8338    0.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9198   -2.7214   -0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 21  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
 17 35  1  0  0  0  0
 18 23  1  0  0  0  0
 19 22  2  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 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>
DBMET01835

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DTJUCZWBHDEFRB-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([H])C(O)=C([H])C([H])=C23)C([H])([H])[H])C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H19N3O2/c1-11-19-7-8-21(11)10-12-3-6-15-17(18(12)23)14-5-4-13(22)9-16(14)20(15)2/h4-5,7-9,12,22H,3,6,10H2,1-2H3

> <INCHI_KEY>
DTJUCZWBHDEFRB-UHFFFAOYSA-N

> <FORMULA>
C18H19N3O2

> <MOLECULAR_WEIGHT>
309.369

> <EXACT_MASS>
309.147726864

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
34.253187823303094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-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>
2.0463998486666664

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.15558166151191

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.499997908062657

> <JCHEM_PKA_STRONGEST_BASIC>
7.341268641465358

> <JCHEM_POLAR_SURFACE_AREA>
60.05

> <JCHEM_REFRACTIVITY>
88.76039999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.20e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$