ME1
  Mrv0541 02241213552D          

 27 29  0  0  0  0            999 V2000
    5.0624    3.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6499    2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8430    2.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6133    3.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8989    3.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5301    3.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2446    3.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9590    3.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6735    3.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2446    4.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1024    4.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8169    5.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1024    6.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7567    3.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5104    3.7246    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0423    3.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0423    4.6265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3278    3.3890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1844    3.8015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5301    2.5640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6735    4.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9590    5.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3880    5.0390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8169    5.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3880    5.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6735    6.2765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8829    3.1977    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 27  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  2  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 21  2  0  0  0  0
 10 22  2  0  0  0  0
 11 12  2  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 24  2  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 21 23  1  0  0  0  0
 21 22  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08173

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=CC=C(S1)C(=O)NCCNC(=O)C1=CC=C(C=C1)N1C=CC=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H16ClN3O3S/c20-16-9-8-15(27-16)19(26)22-11-10-21-18(25)13-4-6-14(7-5-13)23-12-2-1-3-17(23)24/h1-9,12H,10-11H2,(H,21,25)(H,22,26)

> <INCHI_KEY>
UCKHUNHXYMAFQM-UHFFFAOYSA-N

> <FORMULA>
C19H16ClN3O3S

> <MOLECULAR_WEIGHT>
401.867

> <EXACT_MASS>
401.06008979

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.5531683990330887e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
41.56807162010097

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{2-[(5-chlorothiophen-2-yl)formamido]ethyl}-4-(2-oxo-1,2-dihydropyridin-1-yl)benzamide

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
2.531772029333333

> <ALOGPS_LOGS>
-5.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.817057176746589

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.591799464377349

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7700014442166918

> <JCHEM_POLAR_SURFACE_AREA>
78.51

> <JCHEM_REFRACTIVITY>
105.61339999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08173

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-CHLORO-N-(2-(4-(2-OXOPYRIDIN-1(2H)-YL)BENZAMIDO)ETHYL)THIOPHENE-2-CARBOXAMIDE

$$$$