Mrv1718010261720142D          

 41 44  0  0  0  0            999 V2000
    6.7725    0.1866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2205    0.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4000    0.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9875   -0.0010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0645    1.4672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6775    2.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3920    1.6067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5913    2.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4118    2.9259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5051    3.6602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7708    2.7534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    1.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3818    2.4543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6775    2.2254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5124    0.8541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435    1.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -1.1567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.6387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    1.9817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -1.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1089   -1.5105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -2.3355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7589   -1.5105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2840   -1.1877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9883   -0.9589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3477   -0.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7253   -0.0681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 19 31  1  0  0  0  0
 22 31  1  0  0  0  0
 21 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 20 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 15 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01835

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DBMET01835

> <NAME>
7-OH-ondansetron

> <UNII>
FA93J3KSIH

$$$$