4TZ
  Mrv0541 02231217472D          

 26 28  0  0  0  0            999 V2000
    3.0136   -1.7836    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0136   -2.6086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8386   -1.7836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0136   -0.9586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1886   -1.7836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5588    0.2789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5588   -0.5461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1463   -1.8156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9713   -1.8156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1311    2.3414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1087   -1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2262   -1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2732    0.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9877    0.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7022    0.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7022    1.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9877    1.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2732    1.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4166    1.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1557    0.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8702    0.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5847    0.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2991    0.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2991   -0.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5847   -0.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8702   -0.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  3  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04601

> <DATABASE_NAME>
drugbank

> <SMILES>
NS(=O)(=O)OC1=CC=C(CN(N2C=NN=C2)C2=CC=C(C=C2)C#N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H14N6O3S/c17-9-13-1-5-15(6-2-13)22(21-11-19-20-12-21)10-14-3-7-16(8-4-14)25-26(18,23)24/h1-8,11-12H,10H2,(H2,18,23,24)

> <INCHI_KEY>
WEXGHQDVDVWOIU-UHFFFAOYSA-N

> <FORMULA>
C16H14N6O3S

> <MOLECULAR_WEIGHT>
370.386

> <EXACT_MASS>
370.084809034

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00010854553709729649

> <JCHEM_AVERAGE_POLARIZABILITY>
35.736422766454794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl)amino]methyl}phenyl sulfamate

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
0.6011347409999999

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.790622492888001

> <JCHEM_PKA_STRONGEST_BASIC>
2.750392655950902

> <JCHEM_POLAR_SURFACE_AREA>
127.13

> <JCHEM_REFRACTIVITY>
107.96790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04601

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[(4-O-SULFAMOYLBENZYL)(4-CYANOPHENYL)AMINO]-4H-[1,2,4]-TRIAZOLE

$$$$