RT3
  Mrv0541 02241214082D          

 29 31  0  0  0  0            999 V2000
   -6.3202    1.4491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6057    1.0366    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0182    0.3221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1932    1.7511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8912    0.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1768    1.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4623    0.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7478    1.0366    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8912   -0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1768   -0.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4623   -0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7478   -0.6134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0334   -0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0334    0.6241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3189   -0.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6044   -0.2009    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1100   -0.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1100   -1.4384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8245   -0.2009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8245    0.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5390   -0.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5390   -1.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2535   -0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2535    0.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5390    1.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9679   -0.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9679   -1.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6824   -1.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2535   -1.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  2  1  2  0  0  0  0
  2  3  2  0  0  0  0
  4  2  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
  9  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11  7  2  0  0  0  0
 13 15  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 17 18  2  0  0  0  0
 19 21  1  0  0  0  0
 20 25  1  0  0  0  0
 20 19  1  0  0  0  0
 21 23  2  0  0  0  0
 21 22  1  0  0  0  0
 22 29  2  0  0  0  0
 23 26  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 29 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08494

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC2=C(C=C1)N(CCC2)C(=O)SCC(=O)NC1=C(Cl)C=C(C=C1)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H20ClN3O4S2/c1-12-4-7-17-13(9-12)3-2-8-23(17)19(25)28-11-18(24)22-16-6-5-14(10-15(16)20)29(21,26)27/h4-7,9-10H,2-3,8,11H2,1H3,(H,22,24)(H2,21,26,27)

> <INCHI_KEY>
AWAKIULNKVOBKE-UHFFFAOYSA-N

> <FORMULA>
C19H20ClN3O4S2

> <MOLECULAR_WEIGHT>
453.963

> <EXACT_MASS>
453.05837523

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.002523886488729502

> <JCHEM_AVERAGE_POLARIZABILITY>
46.449264768441125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2-chloro-4-sulfamoylphenyl)-2-(6-methyl-1,2,3,4-tetrahydroquinoline-1-carbonylsulfanyl)acetamide

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
3.257848214666666

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.14045956445275

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.59808702220493

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8674349761872152

> <JCHEM_POLAR_SURFACE_AREA>
109.56999999999998

> <JCHEM_REFRACTIVITY>
116.38019999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08494

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-{2-[(2-chloro-4-sulfamoylphenyl)amino]-2-oxoethyl} 6-methyl-3,4-dihydroquinoline-1(2H)-carbothioate

$$$$