135860
  -OEChem-02012316193D

 37 39  0     1  0  0  0  0  0999 V2000
   -1.1503   -4.7497    1.0395 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    0.3814   -2.3850 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -0.4298   -2.2949 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6062    1.7024   -1.9552 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1948    2.0463    1.0811 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    2.6413    2.8736 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3456    2.5545    0.8984 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0265    0.2919    0.4667 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6631    1.4841    1.1888 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2268   -0.8974    0.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1780   -0.8713    0.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9644    0.3910    0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2918    0.2026   -0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7007    1.5159    1.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5213    1.4971    2.0309 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8552   -2.1582    0.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9043   -2.0651    0.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1662    0.4168   -0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1047    0.4671   -1.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1255   -3.3414    0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2524   -3.2943    0.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2305    1.2560   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2075   -0.4005   -1.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3530    1.2778   -0.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3299   -0.3787   -2.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4026    0.4603   -1.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9690    0.9727    0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8331   -0.7280   -0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5762    0.6332    2.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9295   -2.2857    0.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9851   -2.0391    0.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6536   -4.2918    0.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3776   -1.0403   -1.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024    3.4142    2.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1879    1.9315   -0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3657   -1.0090   -3.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2758    0.4786   -2.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  1  0  0  0  0
  4 19  1  0  0  0  0
  5 22  1  0  0  0  0
  6 15  1  0  0  0  0
  6 34  1  0  0  0  0
  7 14  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 15 29  1  0  0  0  0
 16 20  2  0  0  0  0
 16 30  1  0  0  0  0
 17 21  2  0  0  0  0
 17 31  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 33  1  0  0  0  0
 24 26  1  0  0  0  0
 24 35  1  0  0  0  0
 25 26  2  0  0  0  0
 25 36  1  0  0  0  0
 26 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03600

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1N=C(C2=CC=CC=C2F)C2=C(C=CC(Cl)=C2)N(CC(F)(F)F)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H11ClF4N2O2/c18-9-5-6-13-11(7-9)14(10-3-1-2-4-12(10)19)23-15(25)16(26)24(13)8-17(20,21)22/h1-7,15,25H,8H2

> <INCHI_KEY>
UUODKRKSEPDUBO-UHFFFAOYSA-N

> <FORMULA>
C17H11ClF4N2O2

> <MOLECULAR_WEIGHT>
386.73

> <EXACT_MASS>
386.044518

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00021213044153731462

> <JCHEM_AVERAGE_POLARIZABILITY>
32.799076122065514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-5-(2-fluorophenyl)-3-hydroxy-1-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-one

> <ALOGPS_LOGP>
3.47

> <JCHEM_LOGP>
3.885145053666667

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.879145353118947

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.67330456856219

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8362019173780877

> <JCHEM_POLAR_SURFACE_AREA>
52.900000000000006

> <JCHEM_REFRACTIVITY>
86.67680000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

> <JCHEM_VEBER_RULE>
0

$$$$