57770545
  -OEChem-12152013033D

 48 50  0     1  0  0  0  0  0999 V2000
    4.1838    0.6232   -2.6555 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -8.6531   -1.7916   -0.2714 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5198   -0.7481    1.6315 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9134    0.3655   -0.1876 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2535    2.0587    0.6977 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6374    0.6668    0.5502 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7036   -2.8657    0.4079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4692    1.0202   -0.3547 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1421    0.0142    1.3069 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6263    0.0664   -0.4411 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6958    0.8139    0.4659 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7112    1.6694    0.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4264    2.1438   -0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3350    0.5222   -0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0973   -0.0793   -1.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5759   -0.2512   -0.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    0.2691    0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8302    1.1142    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6709    0.2958   -1.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4202   -0.2215    0.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0127    0.0447   -0.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8480   -0.4931    0.8488 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4546   -0.2250    1.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4282   -1.6898    0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0188   -0.1132   -0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6021   -1.2376   -0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6986   -0.4903    0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9681   -1.4224   -0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0215    0.6006    0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1605   -0.6598    0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4989    1.3463    1.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4078    2.5143    0.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6472    2.6264   -1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0622    2.8933    0.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1204    0.1288   -2.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3735   -1.0263   -0.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0199   -1.0942   -1.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7394    0.0661   -1.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9540   -0.6874    1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7072   -0.4256    2.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2014   -0.6443   -1.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -1.5372   -1.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4799   -1.8372    0.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0276   -1.9622   -1.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5547    0.4689    0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4455   -2.2972   -1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5387    1.3608    1.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1051   -3.5981   -0.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 30  1  0  0  0  0
  3 30  1  0  0  0  0
  4 30  1  0  0  0  0
  5 18  2  0  0  0  0
  6 22  1  0  0  0  0
  6 45  1  0  0  0  0
  7 24  1  0  0  0  0
  7 48  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  9 17  1  0  0  0  0
  9 23  2  0  0  0  0
 10 18  1  0  0  0  0
 10 25  1  0  0  0  0
 10 41  1  0  0  0  0
 11 25  2  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  2  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 26  1  0  0  0  0
 26 28  2  0  0  0  0
 26 44  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16060

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC[C@@H](O)C1=CN=C(C(Cl)=C1)C1=CCN(CC1)C(=O)NC1=CC=C(C=N1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C19H18ClF3N4O3/c20-14-7-12(15(29)10-28)8-25-17(14)11-3-5-27(6-4-11)18(30)26-16-2-1-13(9-24-16)19(21,22)23/h1-3,7-9,15,28-29H,4-6,10H2,(H,24,26,30)/t15-/m1/s1

> <INCHI_KEY>
BMWVHVOIXZOJTJ-OAHLLOKOSA-N

> <FORMULA>
C19H18ClF3N4O3

> <MOLECULAR_WEIGHT>
442.82

> <EXACT_MASS>
442.1019526

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0006107843962639696

> <JCHEM_AVERAGE_POLARIZABILITY>
40.7060531654245

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-chloro-5-[(1S)-1,2-dihydroxyethyl]-N-[5-(trifluoromethyl)pyridin-2-yl]-1',2',3',6'-tetrahydro-[2,4'-bipyridine]-1'-carboxamide

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
2.114184744

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.377161992181021

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.74011321830093

> <JCHEM_PKA_STRONGEST_BASIC>
2.98251989485293

> <JCHEM_POLAR_SURFACE_AREA>
98.58

> <JCHEM_REFRACTIVITY>
106.05730000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxoprop-1-en-1-yl]phenyl (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate

> <JCHEM_VEBER_RULE>
0

$$$$