20152440
  -OEChem-10261720143D

 42 45  0     1  0  0  0  0  0999 V2000
    0.6857    1.2688    1.1053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2354    3.3167    0.2841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3688   -1.8007   -0.3718 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3380    0.2968   -0.5156 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2426    1.3899   -0.1849 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6029   -0.9328    0.7434 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0799   -2.3699    0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -2.7596    0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0625   -1.6604   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8434   -0.3436    0.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4701    0.1049    0.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3756   -0.7932   -0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0770    0.3502    0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0145   -0.5875   -0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9903   -3.0352   -0.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4968    1.6837    0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3473   -0.2545   -0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6418    0.2231   -0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8269    2.0293    0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0916    1.5933   -0.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7365    1.0733   -0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2816    2.2486   -0.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2543   -1.0412    0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2586   -0.7055    1.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7111   -2.4422    1.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8980   -3.0943    0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5064   -3.7005    0.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3241   -2.9207   -0.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7117   -0.5943   -1.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9319   -1.7060   -0.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2430   -3.6802   -1.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4218   -3.5222    0.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7649   -2.8166   -1.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7918    2.4343    0.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0662   -0.9908   -0.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1314    1.9283   -1.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7672    1.3566   -0.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4957    3.2945   -0.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6802   -1.4907    1.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3242   -1.7605   -0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2689   -0.8609    0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4812    3.8464    0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 19  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 20  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 19  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 21  1  0  0  0  0
 20 22  2  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>
DBMET01834

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LMMFEGYKXLPLFC-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([H])=C(O)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)10-12-3-5-16-17(18(12)23)14-9-13(22)4-6-15(14)20(16)2/h4,6-9,12,22H,3,5,10H2,1-2H3

> <INCHI_KEY>
LMMFEGYKXLPLFC-UHFFFAOYSA-N

> <FORMULA>
C18H19N3O2

> <MOLECULAR_WEIGHT>
309.369

> <EXACT_MASS>
309.147726864

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
34.17423784855569

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
1.9352171622681786

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.280752827235304

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.114101181459429

> <JCHEM_PKA_STRONGEST_BASIC>
7.336871486912197

> <JCHEM_POLAR_SURFACE_AREA>
60.05

> <JCHEM_REFRACTIVITY>
88.7604

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.28e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$