118737587
  -OEChem-11012217323D

 43 46  0     1  0  0  0  0  0999 V2000
   -5.7290    2.6135   -0.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4768    2.9198   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5346    0.4146   -1.2357 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1484   -0.7017   -0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8939    0.4207   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5305   -0.3444    0.0150 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0547    0.3446    1.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0706    0.3571   -1.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5756    0.4686    1.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0347    1.1308   -0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0157   -0.4395    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3959   -1.6891    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2434    0.7221    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2317   -0.6155   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0038   -1.7772   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8515    0.6342    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8646   -1.8630   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1695   -1.4589   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1660   -0.0156   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3760    0.7026   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2771   -2.2974   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5220   -0.1224   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4727   -1.5521   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4468    2.1482   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9342   -1.3679    0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6241    1.3479    1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7590   -0.2220    2.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7504   -0.1953   -2.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6673    1.3724   -1.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9276    1.0514    2.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0262   -0.5285    1.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7068    2.1772   -0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1297    1.1378   -0.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8570    0.8866   -2.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9841   -2.6028    0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7053    1.7054    0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5859   -2.7777   -0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2898    1.5647    0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4426   -2.8579   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2538   -3.3781   -0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5166    0.3232   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4180   -2.0945   -0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7605    3.5941   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 43  1  0  0  0  0
  2 24  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 34  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 17  1  0  0  0  0
  5 19  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
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 13 36  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 37  1  0  0  0  0
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 17 18  2  0  0  0  0
 17 39  1  0  0  0  0
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 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 23  2  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03567

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C1=CC=CC2=CN(N=C12)C1=CC=C(C=C1)[C@@H]1CCCNC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H19N3O2/c23-19(24)17-5-1-3-15-12-22(21-18(15)17)16-8-6-13(7-9-16)14-4-2-10-20-11-14/h1,3,5-9,12,14,20H,2,4,10-11H2,(H,23,24)/t14-/m1/s1

> <INCHI_KEY>
HDQHGRLURKGIFL-CQSZACIVSA-N

> <FORMULA>
C19H19N3O2

> <MOLECULAR_WEIGHT>
321.38

> <EXACT_MASS>
321.147726864

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.3471055632313427

> <JCHEM_AVERAGE_POLARIZABILITY>
35.96677587549315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{4-[(3S)-piperidin-3-yl]phenyl}-2H-indazole-7-carboxylic acid

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
0.8031082309274743

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4519929920266264

> <JCHEM_PKA_STRONGEST_BASIC>
10.087912710609292

> <JCHEM_POLAR_SURFACE_AREA>
67.15

> <JCHEM_REFRACTIVITY>
93.0981

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{4-[(3S)-piperidin-3-yl]phenyl}indazole-7-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$