449087
  -OEChem-10051720533D

 39 42  0     0  0  0  0  0  0999 V2000
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   -4.6068   -0.0933    1.4320 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4870    0.4473    1.9418 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4820    1.2422    0.9187 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7013   -0.7774   -0.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3843   -1.9077   -1.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2180   -2.1673   -0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5933   -0.2098    0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3806    0.2898   -0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7591    0.6714    0.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6701    2.1449    0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6340    1.5209   -0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8877    1.3582   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5049   -0.3723    0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3604    0.3774    0.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1793   -0.1239   -0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5507    1.6023   -1.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6893    0.8668   -1.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9949   -1.3632    1.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3237   -0.8736   -0.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1336   -2.0984    1.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7968   -1.8540   -0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4280   -0.0468   -1.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8832   -1.9132   -2.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3814   -2.3169   -1.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2768   -2.3473   -0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7706   -2.7468    0.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0419    0.3484   -1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3440   -0.3618    2.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1783    1.4592    1.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7282    3.1487   -0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6476    2.3174    1.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8331    0.1923    1.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1914    2.3621   -1.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1914    1.0742   -2.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4926   -1.5714    2.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8579   -0.6996   -1.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022   -2.8618    1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6831   -2.4267   -0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 29  1  0  0  0  0
  3 10  2  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
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  7 26  1  0  0  0  0
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  8  9  2  0  0  0  0
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  9 28  1  0  0  0  0
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 22 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06944

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RIGZCVNCFXYBEG-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$