Mrv0541 02231218002D          

 24 28  0  0  1  0            999 V2000
    1.6375   -0.1348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9656   -1.6359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8713    2.0345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1418    3.3313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126   -0.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768    0.6165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8938   -0.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1504   -0.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3032   -2.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7296    0.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6409   -1.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7498   -1.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4561   -0.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3792   -2.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456   -2.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1556   -3.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4647    1.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9398   -2.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6395   -3.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9390   -2.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5354    2.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6852    2.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8524    2.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7340    2.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 17  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 21  2  0  0  0  0
  4 23  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  1  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 11 18  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04885

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NC=CN1C[C@H]1CCC2=C(C3=CC=CC4=C3N2CCC4)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H21N3O/c1-13-21-9-11-22(13)12-15-7-8-17-18(20(15)24)16-6-2-4-14-5-3-10-23(17)19(14)16/h2,4,6,9,11,15H,3,5,7-8,10,12H2,1H3/t15-/m1/s1

> <INCHI_KEY>
NCNFDKWULDWJDS-OAHLLOKOSA-N

> <FORMULA>
C20H21N3O

> <MOLECULAR_WEIGHT>
319.4002

> <EXACT_MASS>
319.168462309

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.688434805848684

> <JCHEM_AVERAGE_POLARIZABILITY>
35.88080001372209

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(12R)-12-[(2-methyl-1H-imidazol-1-yl)methyl]-1-azatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-5(16),6,8,10(15)-tetraen-11-one

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
2.8344223416666674

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.158670833702562

> <JCHEM_PKA_STRONGEST_BASIC>
7.344313884541224

> <JCHEM_POLAR_SURFACE_AREA>
39.82

> <JCHEM_REFRACTIVITY>
94.69010000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04885

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Cilansetron

> <SYNONYMS>
Cilansetron

$$$$