1613
  -OEChem-02092012003D

 41 44  0     0  0  0  0  0  0999 V2000
   -1.0621   -1.7696    1.5343 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7952   -0.2916   -1.5883 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6289    1.3552   -0.1869 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5564    1.4275   -2.0771 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164    2.6437    1.2347 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1381   -3.9686   -1.1230 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4941   -2.4805   -1.6402 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.3715    1.5657 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -0.7725    1.2890 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5422    0.7595    1.3748 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5723    0.2099    2.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7468    0.4845   -0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0454    1.6510    0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3190   -0.7395    0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9311    1.6072    0.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6965   -0.1308    1.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6016    0.1097    0.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5172   -1.2858    0.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0479   -2.0348    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8060    0.5080   -1.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3972    2.8518   -0.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7228    0.7260    0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7173   -0.0624   -0.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5123   -2.0839    0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1567    1.7058   -1.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4539    2.8754   -1.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6114   -1.4489   -0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9013    0.5923   -1.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4515   -2.8100   -0.9557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8507   -0.5522    3.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4329    1.1510    3.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9662   -2.6524    1.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1135   -1.8705    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3711   -0.3788   -1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8629    3.7752   -0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8064    1.8096    0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4361   -3.1669    0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9770    1.7256   -2.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7285    3.8055   -1.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3824   -2.0662   -0.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7740   -4.5069   -1.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  2 28  1  0  0  0  0
  3 28  1  0  0  0  0
  4 28  1  0  0  0  0
  5 15  2  0  0  0  0
  6 29  1  0  0  0  0
  6 41  1  0  0  0  0
  7 29  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 14  2  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 16  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  2  0  0  0  0
 13 15  1  0  0  0  0
 13 21  2  0  0  0  0
 14 19  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 24  1  0  0  0  0
 19 29  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 25  1  0  0  0  0
 20 34  1  0  0  0  0
 21 26  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  2  0  0  0  0
 22 36  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 27  2  0  0  0  0
 24 37  1  0  0  0  0
 25 26  2  0  0  0  0
 25 38  1  0  0  0  0
 26 39  1  0  0  0  0
 27 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08772

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CC1=NN(CC2=NC3=C(S2)C=CC(=C3)C(F)(F)F)C(=O)C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H12F3N3O3S/c20-19(21,22)10-5-6-15-14(7-10)23-16(29-15)9-25-18(28)12-4-2-1-3-11(12)13(24-25)8-17(26)27/h1-7H,8-9H2,(H,26,27)

> <INCHI_KEY>
BCSVCWVQNOXFGL-UHFFFAOYSA-N

> <FORMULA>
C19H12F3N3O3S

> <MOLECULAR_WEIGHT>
419.377

> <EXACT_MASS>
419.05514657

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9990892683422268

> <JCHEM_AVERAGE_POLARIZABILITY>
37.58909266645579

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl}-3,4-dihydrophthalazin-1-yl)acetic acid

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
3.6301295226026484

> <ALOGPS_LOGS>
-5.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9735389717620064

> <JCHEM_PKA_STRONGEST_BASIC>
2.307006060052536

> <JCHEM_POLAR_SURFACE_AREA>
82.86

> <JCHEM_REFRACTIVITY>
98.22109999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(2,6-dichlorophenyl)-2-{[3-(hydroxymethyl)phenyl]amino}-8-methylpyrido[2,3-d]pyrimidin-7-one

> <JCHEM_VEBER_RULE>
0

$$$$