CK7
  Mrv0541 02231216292D          

 23 25  0  0  0  0            999 V2000
   -0.1022    3.7826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1022    2.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5652    2.4727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3103    1.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7952    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697    2.4727    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5147    1.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9997    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6641    0.2669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8201    1.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3051    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9695   -0.3143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1490   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8135   -1.1542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0070   -1.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4919   -0.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3426   -1.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1631   -2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4986   -2.8340    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.3191   -2.9202    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0137   -3.5014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6480   -1.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3124   -0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 22 23  2  0  0  0  0
M  CHG  2  19   1  20  -1
M  END
> <DATABASE_ID>
DB02833

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(SC(N)=N1)C1=NC(NC2=CC=CC(=C2)[N+]([O-])=O)=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H12N6O2S/c1-8-12(23-13(15)17-8)11-5-6-16-14(19-11)18-9-3-2-4-10(7-9)20(21)22/h2-7H,1H3,(H2,15,17)(H,16,18,19)

> <INCHI_KEY>
DYTKVFHLKPDNRW-UHFFFAOYSA-N

> <FORMULA>
C14H12N6O2S

> <MOLECULAR_WEIGHT>
328.349

> <EXACT_MASS>
328.074244348

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0011494158348030806

> <JCHEM_AVERAGE_POLARIZABILITY>
32.72963042434785

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-(3-nitrophenyl)pyrimidin-2-amine

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
2.783700217333333

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.52904975563638

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.570301711470448

> <JCHEM_PKA_STRONGEST_BASIC>
4.069448938287523

> <JCHEM_POLAR_SURFACE_AREA>
119.86000000000001

> <JCHEM_REFRACTIVITY>
85.9969

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02833

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00930

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[4-(2-Amino-4-Methyl-Thiazol-5-Yl)-Pyrimidin-2-Yl]-(3-Nitro-Phenyl)-Amine

$$$$