10107393
  -OEChem-05201910453D

 30 32  0     0  0  0  0  0  0999 V2000
    1.0959    1.4248   -0.2661 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9323    2.2516    0.3371 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2561    0.7428   -0.0620 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0322   -1.1208    0.1442 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3619   -0.0903   -0.1341 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639   -0.0687   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2796   -0.0613   -0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6061    0.6082   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3693   -0.7528    0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8688    1.1148    0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8511   -1.2582   -0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9519   -0.0809   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2635    1.1087    0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2456   -1.2643   -0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9067    1.1339   -0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4750   -1.6160    0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9832    0.2581   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7725   -1.0993    0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1375   -1.2302    0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3968    2.0680    0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3223   -2.1919   -0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7520   -2.2048   -0.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.1949   -0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3218   -2.6782    0.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6182   -1.7710    0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8124    0.8184   -0.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8362   -1.6116    1.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0601   -2.0336   -0.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1943   -0.9513    0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2221    1.7024   -0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3 17  1  0  0  0  0
  3 30  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 19  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 11 14  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  2  0  0  0  0
 15 23  1  0  0  0  0
 16 18  2  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 18 25  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15058

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNC1=C(F)C=C(C=C1)C1=NC2=C(S1)C=C(O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C14H11FN2OS/c1-16-11-4-2-8(6-10(11)15)14-17-12-5-3-9(18)7-13(12)19-14/h2-7,16,18H,1H3

> <INCHI_KEY>
VVECGOCJFKTUAX-UHFFFAOYSA-N

> <FORMULA>
C14H11FN2OS

> <MOLECULAR_WEIGHT>
274.31

> <EXACT_MASS>
274.057612319

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
28.20559434624045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[3-fluoro-4-(methylamino)phenyl]-1,3-benzothiazol-6-ol

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
3.450156756666666

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.443589883590757

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.226970482462567

> <JCHEM_PKA_STRONGEST_BASIC>
2.8948341425735085

> <JCHEM_POLAR_SURFACE_AREA>
45.150000000000006

> <JCHEM_REFRACTIVITY>
84.6214

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e-02 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

$$$$