57582353
  -OEChem-10051722473D

 41 43  0     0  0  0  0  0  0999 V2000
   -2.8898    2.3833   -1.8131 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.7940   -1.9058    0.9689 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2803   -0.9754   -1.3546 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5207    0.3680    0.4180 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9342   -0.8711   -0.1648 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3706    1.0166    1.1588 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7829    1.6628    1.8967 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1132   -0.3993    0.2751 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5811    0.2308   -0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0218    0.1793   -0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9680    0.9493    0.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7681   -0.4635   -0.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1285    0.3290    0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7231   -0.8328    0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6136   -0.4188   -0.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7070    1.1069   -0.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8939   -0.0069    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1094   -0.9175    0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4825   -0.2636   -0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0933    1.0224   -1.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7944    0.0102   -0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4296    1.1075    0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8766   -2.1874   -0.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7987    0.8096    0.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2095   -1.9336    0.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1953   -1.0437   -1.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2012   -1.5628    1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1752   -0.9817   -1.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8400    0.9272    1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6419    1.7379   -1.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8695    0.0030   -0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9155    2.0113    0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7340   -2.0739   -1.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8147   -2.7140   -0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508   -2.7432   -0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5803    1.4237    1.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6620    2.0455    1.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2982    2.1681    2.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6836   -1.0332    1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4807   -2.1107   -0.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5908   -2.7826    1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 18  1  0  0  0  0
  2 25  1  0  0  0  0
  3 19  2  0  0  0  0
  4 13  1  0  0  0  0
  4 19  1  0  0  0  0
  4 29  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 23  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  2  0  0  0  0
  7 11  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8 24  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  2  0  0  0  0
 12 15  2  0  0  0  0
 12 26  1  0  0  0  0
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 17 19  1  0  0  0  0
 17 22  2  0  0  0  0
 18 21  1  0  0  0  0
 20 21  2  0  0  0  0
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 22 32  1  0  0  0  0
 23 33  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
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 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12468

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=C(Cl)C(=C1)C1=CC=C(NC(=O)C2=CC=NN2C)N=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C17H16ClN5O2/c1-23-14(7-8-20-23)17(24)22-15-6-4-11(16(19)21-15)12-9-10(25-2)3-5-13(12)18/h3-9H,1-2H3,(H3,19,21,22,24)

> <INCHI_KEY>
ZRJGMDIPCQOGNI-UHFFFAOYSA-N

> <FORMULA>
C17H16ClN5O2

> <MOLECULAR_WEIGHT>
357.8

> <EXACT_MASS>
357.0992525

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
36.423118973467446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[6-amino-5-(2-chloro-5-methoxyphenyl)pyridin-2-yl]-1-methyl-1H-pyrazole-5-carboxamide

> <ALOGPS_LOGP>
2.66

> <JCHEM_LOGP>
2.6489072546666668

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.996783247866137

> <JCHEM_PKA_STRONGEST_BASIC>
3.98943552495371

> <JCHEM_POLAR_SURFACE_AREA>
95.06

> <JCHEM_REFRACTIVITY>
109.94709999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[6-amino-5-(2-chloro-5-methoxyphenyl)pyridin-2-yl]-2-methylpyrazole-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$