25161177
  -OEChem-05201911063D

 44 46  0     1  0  0  0  0  0999 V2000
    7.9446    1.2582    0.1896 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -8.7116   -1.3049    0.8459 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3047    1.4362   -0.6856 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3367    0.4661   -2.4883 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6856   -1.1828   -2.0817 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1523    0.8080   -1.3416 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2875    1.6436   -1.4426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5602    0.8508   -1.0605 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8978    0.7470    0.1805 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044    0.8490    1.6658 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0104   -0.0273    1.0723 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9657   -0.8664    2.1042 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3223   -1.5921   -0.7633 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4267   -2.6733   -0.3060 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3221   -1.4065    0.3116 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9043    1.8134    0.1492 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5453    1.3436    0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4117    2.9661    1.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7909    0.7592    0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0126    0.7636   -0.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1355    0.5151    1.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2095    0.5262    0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9149   -0.4092   -0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3758   -0.3310    1.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3956   -0.3592   -0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0394   -0.0607   -0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2401   -0.2796   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0378   -0.9109    0.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1265   -0.0741   -1.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2849   -1.1431    1.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9547   -1.4574   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1247   -2.6675   -0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9026    2.2052   -0.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5165    2.6438    2.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3897    3.3275    0.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7117    3.8085    1.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7692   -0.0181    0.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5739    0.0919    2.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5867   -0.2473    1.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5900    0.3646   -1.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7262   -1.5716    2.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6747   -3.6307   -0.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8441   -0.5648    0.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8216   -2.2859    0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 17  1  0  0  0  0
  3 19  1  0  0  0  0
  4 29  1  0  0  0  0
  5 29  1  0  0  0  0
  6 29  1  0  0  0  0
  7 20  2  0  0  0  0
  8 22  2  0  0  0  0
  9 16  1  0  0  0  0
  9 20  1  0  0  0  0
  9 37  1  0  0  0  0
 10 17  2  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 24  1  0  0  0  0
 11 39  1  0  0  0  0
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 13 23  1  0  0  0  0
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 14 31  2  0  0  0  0
 14 32  1  0  0  0  0
 15 31  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 38  1  0  0  0  0
 23 27  2  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 40  1  0  0  0  0
 27 31  1  0  0  0  0
 28 30  2  0  0  0  0
 30 41  1  0  0  0  0
 32 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15266

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@@H](NC(=O)C1=C(Cl)C(N)=NC=N1)C1=NC=C(S1)C(=O)NC1=NC=C(Cl)C(=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C17H12Cl2F3N7O2S/c1-6(28-15(31)12-11(19)13(23)27-5-26-12)16-25-4-9(32-16)14(30)29-10-2-7(17(20,21)22)8(18)3-24-10/h2-6H,1H3,(H,28,31)(H2,23,26,27)(H,24,29,30)/t6-/m1/s1

> <INCHI_KEY>
VWMJHAFYPMOMGF-ZCFIWIBFSA-N

> <FORMULA>
C17H12Cl2F3N7O2S

> <MOLECULAR_WEIGHT>
506.29

> <EXACT_MASS>
505.0102337

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
43.954800146184006

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-amino-5-chloro-N-[(1R)-1-(5-{[5-chloro-4-(trifluoromethyl)pyridin-2-yl]carbamoyl}-1,3-thiazol-2-yl)ethyl]pyrimidine-4-carboxamide

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
2.9876774726666664

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.4920360524911

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.286586010668815

> <JCHEM_PKA_STRONGEST_BASIC>
2.2890716934588475

> <JCHEM_POLAR_SURFACE_AREA>
135.78000000000003

> <JCHEM_REFRACTIVITY>
114.03869999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

$$$$