Mrv1909 12232016152D          

 12 13  0  0  0  0            999 V2000
    2.7308   -3.2309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058   -3.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6509   -2.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3183   -1.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3183   -1.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6039   -0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6039    0.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9364    0.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1914    1.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0164    1.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2713    0.5861    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9858   -2.4463    0.0000 N   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
  4 12  2  0  0  0  0
  1 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16397

> <DATABASE_NAME>
drugbank

> <SMILES>
N1C=CC(\C=C\C2=CC=CS2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H8N2S/c1-2-9(12-7-1)4-3-8-5-6-10-11-8/h1-7H,(H,10,11)/b4-3+

> <INCHI_KEY>
FOHWAQGURRYJFK-ONEGZZNKSA-N

> <FORMULA>
C9H8N2S

> <MOLECULAR_WEIGHT>
176.24

> <EXACT_MASS>
176.04081944

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
5.51438579493569e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
18.797081320982457

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(1E)-2-(thiophen-2-yl)ethenyl]-1H-pyrazole

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
2.7638133243333334

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.843069070817362

> <JCHEM_PKA_STRONGEST_BASIC>
2.7416341239436433

> <JCHEM_POLAR_SURFACE_AREA>
28.68

> <JCHEM_REFRACTIVITY>
51.643

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{4-[(2S)-2-[(2S)-2-[(methoxycarbonyl)amino]-3-phenylpropanamido]-2-[2-(thiophen-2-yl)-1,3-thiazol-4-yl]ethyl]phenyl}sulfamic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB16397

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Terevalefim

> <SYNONYMS>
Refanalin; Terevalefim

$$$$