ZYS
  Mrv0541 02241214192D          

 19 20  0  0  0  0            999 V2000
   -1.4657    2.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7513    2.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1638    1.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3388    2.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0368    1.6862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0368    0.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6306    0.3763    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7042    0.3763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4493   -0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9342   -1.0758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3757   -0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8606   -1.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6811   -0.9895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5251   -1.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100   -2.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6744   -3.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1460   -3.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6310   -2.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2954   -1.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08778

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(C)NC1=NC(N)=C(S1)C(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H17N3OS/c1-14(2,3)17-13-16-12(15)11(19-13)10(18)9-7-5-4-6-8-9/h4-8H,15H2,1-3H3,(H,16,17)

> <INCHI_KEY>
KEHNGAHNKVLUSC-UHFFFAOYSA-N

> <FORMULA>
C14H17N3OS

> <MOLECULAR_WEIGHT>
275.369

> <EXACT_MASS>
275.109232871

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.4797698518164975e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
29.843867156918776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-benzoyl-N2-tert-butyl-1,3-thiazole-2,4-diamine

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
3.850350409666667

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.487080900835682

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.36692454099203

> <JCHEM_PKA_STRONGEST_BASIC>
2.395173969234264

> <JCHEM_POLAR_SURFACE_AREA>
68.00999999999999

> <JCHEM_REFRACTIVITY>
80.11260000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08778

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[4-amino-2-(tert-butylamino)-1,3-thiazol-5-yl](phenyl)methanone

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