73437845
  -OEChem-09162219173D

 51 54  0     0  0  0  0  0  0999 V2000
    2.5051    0.8813    1.4347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5526   -0.2997   -2.3500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3302   -0.1316   -0.3640 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6079   -1.3270    0.6816 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0510    3.5571    0.1284 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3484   -0.3588    0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1509   -1.1219    1.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0984   -0.0425   -0.7459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1697   -0.3973    1.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7508    0.6491   -0.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413   -1.1571    0.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8215   -0.4263    0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4181   -0.5223   -1.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5010   -1.2754   -0.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1791   -0.6216   -1.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5590    0.4473    1.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5965   -0.6602    0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2743    0.0566   -1.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6542    1.1255    0.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4395   -2.6640   -0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0119    0.9300   -0.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7516    0.7781    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4610   -3.3850    0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5135   -2.6756    0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4145    1.4206   -0.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2383    1.5236    1.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5365    2.7993   -0.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4130    2.8977    1.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0993   -2.1270    0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2737   -1.2380    2.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8525    0.6429   -1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1182   -0.9679   -1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9929   -0.9933    1.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1891    0.5694    1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7394    1.6411   -0.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5783    0.7917   -2.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5545   -2.1446    0.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8333   -1.3488    1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291    0.6826    2.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6222   -1.3072   -1.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2936    0.6075    2.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5544   -0.0974   -2.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2290    1.8052    1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6009   -3.1946   -0.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8651    1.4576   -1.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4339   -4.4679    0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3351   -3.1909    1.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8284    0.8732   -1.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7224    1.0593    1.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0446    3.3481   -1.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0329    3.5241    1.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 39  1  0  0  0  0
  2 13  2  0  0  0  0
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  8 31  1  0  0  0  0
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  9 34  1  0  0  0  0
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 28 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16987

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1(CC2=CC=CC=C2)CCN(CC1)C(=O)C1=CC=CN=C1C1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H23N3O2/c27-22(20-7-4-12-25-21(20)19-8-13-24-14-9-19)26-15-10-23(28,11-16-26)17-18-5-2-1-3-6-18/h1-9,12-14,28H,10-11,15-17H2

> <INCHI_KEY>
XKUZMIUSBMCVPP-UHFFFAOYSA-N

> <FORMULA>
C23H23N3O2

> <MOLECULAR_WEIGHT>
373.456

> <EXACT_MASS>
373.179026993

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0008261691988761433

> <JCHEM_AVERAGE_POLARIZABILITY>
40.61937082611671

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-benzyl-1-{[2,4'-bipyridine]-3-carbonyl}piperidin-4-ol

> <ALOGPS_LOGP>
2.11

> <JCHEM_LOGP>
2.123931704000001

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.581625809129068

> <JCHEM_PKA_STRONGEST_BASIC>
3.9117576673867624

> <JCHEM_POLAR_SURFACE_AREA>
66.32

> <JCHEM_REFRACTIVITY>
108.3617

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$