118560618
  -OEChem-12152013163D

 49 52  0     0  0  0  0  0  0999 V2000
   -6.7412   -2.9269   -1.1933 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6270   -1.3049   -2.1473 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5762   -2.7801   -0.9214 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8747    2.9317   -1.0609 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6280    2.3586    0.6501 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9160    2.0276   -0.4098 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0155    1.9826    0.5868 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -0.3267   -1.0545 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7158   -4.9095    0.3368 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9239   -1.2132    0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3519   -0.8324    0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6329   -1.8421    1.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8162   -0.2033    0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7123   -2.0757   -1.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9305    1.1005   -0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6871   -0.5815    1.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9161    2.0261    0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6725    0.3439    1.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7870    1.6478    0.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7019    2.6370    1.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6180    2.6652    0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8688    2.2869   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    1.7496   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0357    2.5242   -1.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3802    2.3479   -1.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6037    0.2775    0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2776   -0.3721    1.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5648   -1.7292    1.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1607   -2.3858    0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4472   -1.6462   -0.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4668   -3.7773    0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3477   -1.5440    2.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5509    0.1332    0.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9507   -2.8758    1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1550   -1.1845   -0.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8016    1.4071   -0.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5854   -1.5951    1.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0160    3.0379   -0.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7964    0.0366    1.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1202    3.6508    1.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2733    2.4553    2.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    2.1536    1.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5838    2.2893    0.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9025    2.1770   -0.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3106    2.7865   -2.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9817    2.4209   -2.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8181    0.1479    2.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3197   -2.2615    2.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9122   -2.0998   -1.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  1  0  0  0  0
  4 21  2  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  5 42  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  6 25  1  0  0  0  0
  7 22  2  0  0  0  0
  8 26  2  0  0  0  0
  8 30  1  0  0  0  0
  9 31  3  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 35  1  0  0  0  0
 12 32  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  2  0  0  0  0
 16 37  1  0  0  0  0
 17 19  2  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 22 24  1  0  0  0  0
 23 26  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 25  2  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 47  1  0  0  0  0
 28 29  1  0  0  0  0
 28 48  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16241

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC(F)(F)C1(CC1)C1=CC=C(CC(=O)NC2=NN(CC3=NC=C(C=C3)C#N)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H18F3N5O/c23-22(24,25)21(8-9-21)17-4-1-15(2-5-17)11-20(31)28-19-7-10-30(29-19)14-18-6-3-16(12-26)13-27-18/h1-7,10,13H,8-9,11,14H2,(H,28,29,31)

> <INCHI_KEY>
LSYANGLAZUZYFX-UHFFFAOYSA-N

> <FORMULA>
C22H18F3N5O

> <MOLECULAR_WEIGHT>
425.415

> <EXACT_MASS>
425.146344709

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.918091630538991e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
40.26564051520555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{1-[(5-cyanopyridin-2-yl)methyl]-1H-pyrazol-3-yl}-2-{4-[1-(trifluoromethyl)cyclopropyl]phenyl}acetamide

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
3.9577398199999996

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.296381602281786

> <JCHEM_PKA_STRONGEST_BASIC>
1.2450266041559106

> <JCHEM_POLAR_SURFACE_AREA>
83.6

> <JCHEM_REFRACTIVITY>
120.31110000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.36e-03 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

$$$$