1484819
  -OEChem-10051721273D

 36 37  0     0  0  0  0  0  0999 V2000
    0.6123    0.1633    1.4947 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0621    2.2738    0.7987 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1450   -0.4178    0.9278 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7850    0.4751   -0.7879 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0387    1.3732   -2.1190 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3471   -0.5406    0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4754   -1.1209    0.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0651   -1.4728   -1.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7552    0.8440   -0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9495    0.0732    0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3094    0.8086    0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4785    0.9005   -0.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6780    1.1500    0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7742    0.1518    0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4335   -1.1080   -0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0693    0.5431    0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4539   -2.0363   -0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0896   -0.3853    0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7819   -1.6750   -0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2050   -2.1084    1.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4021   -1.2297    0.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6869   -0.4763    1.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3724   -1.0513   -1.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6453   -2.4271   -0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9913   -1.6967   -1.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8375    1.5638    0.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7324    0.7983   -0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0572    1.2605   -1.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1967   -0.7125    1.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4157   -1.4279   -0.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3375    1.5391    0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9126    1.6953   -2.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6454    1.4279   -2.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149   -3.0404   -0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1239   -0.1044    0.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5764   -2.3978   -0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  2  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 29  1  0  0  0  0
  4 10  2  0  0  0  0
  4 12  1  0  0  0  0
  5 12  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 17 19  2  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08778

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$