Mrv1572004221605182D          

 13 14  0  0  0  0            999 V2000
    5.7725    2.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1594    3.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6010    1.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3748    2.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8163    1.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.1152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538    0.3532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    1.8053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637    1.0206    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM018950

> <DATABASE_NAME>
chemdb

> <SMILES>
NC1=C(SC(=N)N1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H9N3S/c10-8-7(13-9(11)12-8)6-4-2-1-3-5-6/h1-5H,10H2,(H2,11,12)

> <INCHI_KEY>
UPOYFZYFGWBUKL-UHFFFAOYSA-N

> <FORMULA>
C9H9N3S

> <MOLECULAR_WEIGHT>
191.25

> <EXACT_MASS>
191.051718476

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
19.82553879256212

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-imino-5-phenyl-2,3-dihydro-1,3-thiazol-4-amine

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
1.3631810800000002

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.357038153575452

> <JCHEM_PKA_STRONGEST_BASIC>
3.9733756537262135

> <JCHEM_POLAR_SURFACE_AREA>
61.900000000000006

> <JCHEM_REFRACTIVITY>
75.92919999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amiphenazole

> <JCHEM_VEBER_RULE>
0

> <NAME>
Amiphenazole

> <CAS>
490-55-1

$$$$