89508529
  -OEChem-10051722503D

 50 53  0     1  0  0  0  0  0999 V2000
    0.9041    2.3107    2.9647 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3590    0.5358    2.7847 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8290    0.8535    4.5852 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9351    0.9627    0.0322 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2876    2.3016    1.2003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5087    1.7547   -0.4871 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0002    0.3620    1.1787 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5915   -0.3226   -0.7093 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4680   -2.8360   -0.1550 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0641   -2.5454   -0.5079 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3588   -0.7147    0.4002 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7812   -0.1932   -0.9290 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7575    0.7082   -1.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6576    1.4938   -0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2514   -1.9338    0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6813    1.4288    0.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9794    0.2330    2.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5059    0.5437   -0.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7491    0.8008   -3.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5402    2.3554   -1.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7145   -3.2157    0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8272    0.9913    3.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6220   -1.7990    0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6324    1.6556   -3.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5268    2.4314   -2.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5527   -4.3078   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9560    0.0008   -0.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9097   -4.0667   -0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9254   -1.0004   -0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3318    1.3216   -0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2704   -0.6810   -0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6766    1.6411   -0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6461    0.6398   -0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2602   -1.7099   -0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5180   -1.0585    1.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5723   -1.0466   -1.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336   -0.8265    2.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180    0.6302    3.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0509    0.2076   -3.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2484    2.9708   -1.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6455   -3.3746    0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1230   -0.8388    0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4068   -1.3094   -0.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    1.7185   -4.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2137    3.0981   -3.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562   -5.3158   -0.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6058   -4.8845   -0.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6300   -2.0302   -0.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6396    2.1496   -0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9707    2.6690    0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB12659

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC1=CC=C(NC(=O)[C@@H]2[C@H](N(CC(F)(F)F)C(=O)C3=CC=CC=C23)C2=CC=CN=C2)C=C1C#N

> <INCHI_IDENTIFIER>
InChI=1S/C24H16F4N4O2/c25-19-8-7-16(10-15(19)11-29)31-22(33)20-17-5-1-2-6-18(17)23(34)32(13-24(26,27)28)21(20)14-4-3-9-30-12-14/h1-10,12,20-21H,13H2,(H,31,33)/t20-,21+/m0/s1

> <INCHI_KEY>
VKCPFWKTFZAOTO-LEWJYISDSA-N

> <FORMULA>
C24H16F4N4O2

> <MOLECULAR_WEIGHT>
468.412

> <EXACT_MASS>
468.120938423

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
42.36321772059267

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,4S)-N-(3-cyano-4-fluorophenyl)-1-oxo-3-(pyridin-3-yl)-2-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
3.6445427409999995

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.638978736716666

> <JCHEM_PKA_STRONGEST_BASIC>
4.782166893773173

> <JCHEM_POLAR_SURFACE_AREA>
86.09

> <JCHEM_REFRACTIVITY>
116.11659999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4S)-N-(3-cyano-4-fluorophenyl)-1-oxo-3-(pyridin-3-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$