10411846
  -OEChem-10051721013D

 45 48  0     0  0  0  0  0  0999 V2000
    2.5557    1.1339   -2.1537 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5939    2.0485   -1.1773 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1867   -3.6994    1.1194 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7349    2.0419    3.2656 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3444   -1.4071   -2.0193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3761    0.5553   -1.3051 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3289   -1.7449   -0.4028 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8680    0.9784    0.9776 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7771   -3.8801   -0.5519 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8213    1.6273    1.3988 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3600    1.1054    2.5579 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8103    1.3991   -1.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0527    0.3804   -1.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8482    1.8127   -1.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2932    2.6779   -2.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0634    2.8975   -1.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3947   -0.9949   -1.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2126    1.4076   -0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7454    1.5236    0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1238   -3.0856   -0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3314    0.3414    0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6080    2.6879   -0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6315   -5.1115    0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1173    0.6950    0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5869    0.7222    2.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8456    0.5558    1.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1222    2.9022    1.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3792   -5.2069    0.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2409    1.8361    2.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5493   -6.1995   -0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9254    3.5163   -2.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4746    3.8952   -1.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0931   -1.2934    0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0370   -0.6660    0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235    3.5314   -0.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5362    1.6336   -0.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9259    0.0008   -0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8118    0.2392    1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2858    0.2700    2.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9396   -0.2743    2.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4302    3.8988    1.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6755   -6.0597    1.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5730   -6.9951    0.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2336   -6.6371   -1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5691   -5.8198   -0.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 18  1  0  0  0  0
  2 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
  3 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 17  2  0  0  0  0
  6 13  1  0  0  0  0
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  8 19  1  0  0  0  0
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 30 44  1  0  0  0  0
 30 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07359

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C=NN=C1SC1=NC(C(=O)NC2=NC(C)=CS2)=C(SC2=CC=C(F)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H15FN6OS3/c1-11-9-28-18(22-11)24-17(27)16-14(29-13-5-3-12(20)4-6-13)7-8-15(23-16)30-19-25-21-10-26(19)2/h3-10H,1-2H3,(H,22,24,27)

> <INCHI_KEY>
SJTQKYKXCYVFHX-UHFFFAOYSA-N

> <FORMULA>
C19H15FN6OS3

> <MOLECULAR_WEIGHT>
458.555

> <EXACT_MASS>
458.045349407

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.001127216964202824

> <JCHEM_AVERAGE_POLARIZABILITY>
45.44017380013157

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(4-fluorophenyl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)-6-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
4.651384255666667

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.94623984979412

> <JCHEM_PKA_STRONGEST_BASIC>
1.5307855461404911

> <JCHEM_POLAR_SURFACE_AREA>
85.59

> <JCHEM_REFRACTIVITY>
121.77489999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$