292
  Mrv0541 02241213052D          

 22 25  0  0  0  0            999 V2000
   -3.7546    1.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0009    1.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0871    1.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7516    0.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9446    0.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8584   -0.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6120   -0.9962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1641   -0.3831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1439   -1.0732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4294   -0.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2851   -1.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9995   -0.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7140   -1.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4285   -0.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4285    0.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7140    0.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9995    0.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1429    0.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1429   -1.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8574   -0.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8574    0.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4294    0.1643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 18 21  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06944

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C(CC1=CC2=C(C=CC=C2)C=C1)NC1=CC(=NN1)C1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C18H17N3O/c22-18(19-17-11-16(20-21-17)14-7-8-14)10-12-5-6-13-3-1-2-4-15(13)9-12/h1-6,9,11,14H,7-8,10H2,(H2,19,20,21,22)

> <INCHI_KEY>
RIGZCVNCFXYBEG-UHFFFAOYSA-N

> <FORMULA>
C18H17N3O

> <MOLECULAR_WEIGHT>
291.3471

> <EXACT_MASS>
291.137162181

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0001021822693326974

> <JCHEM_AVERAGE_POLARIZABILITY>
32.3121037917049

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(3-cyclopropyl-1H-pyrazol-5-yl)-2-(naphthalen-2-yl)acetamide

> <ALOGPS_LOGP>
3.80

> <JCHEM_LOGP>
3.339414152

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.264931769761553

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.77447001336992

> <JCHEM_PKA_STRONGEST_BASIC>
3.075564087154658

> <JCHEM_POLAR_SURFACE_AREA>
57.78

> <JCHEM_REFRACTIVITY>
87.02450000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06944

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(3-cyclopropyl-1H-pyrazol-5-yl)-2-(2-naphthyl)acetamide

$$$$