RRR
  Mrv0541 02241214072D          

 28 31  0  0  0  0            999 V2000
    1.8884   -3.2890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6731   -3.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6731   -2.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3875   -1.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1020   -2.2090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1020   -3.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3875   -3.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8884   -1.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4035   -2.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5785   -2.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1660   -1.9071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6590   -1.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715   -2.6215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715   -1.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6590   -0.4781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1660   -0.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5785   -1.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715    0.2364    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570    0.6489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -0.1761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4840    0.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715    1.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4840    2.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3045    2.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4760    3.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7615    3.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6753    4.5060    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1484    3.1334    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08488

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=CC=C(S1)\C=C\S(=O)(=O)N1CCN(CC2=CC3=C(N2)C=CN=C3)C(=O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H17ClN4O3S2/c19-17-2-1-15(27-17)4-8-28(25,26)23-7-6-22(18(24)12-23)11-14-9-13-10-20-5-3-16(13)21-14/h1-5,8-10,21H,6-7,11-12H2/b8-4+

> <INCHI_KEY>
PLWVUIRWJVKSSD-XBXARRHUSA-N

> <FORMULA>
C18H17ClN4O3S2

> <MOLECULAR_WEIGHT>
436.936

> <EXACT_MASS>
436.043059517

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9551685142804223

> <JCHEM_AVERAGE_POLARIZABILITY>
43.410894738897845

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1E)-2-(5-chlorothiophen-2-yl)ethenesulfonyl]-1-({1H-pyrrolo[3,2-c]pyridin-2-yl}methyl)piperazin-2-one

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
1.402943165666667

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.021566882572117

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.899626764596713

> <JCHEM_PKA_STRONGEST_BASIC>
8.328498144393603

> <JCHEM_POLAR_SURFACE_AREA>
86.37

> <JCHEM_REFRACTIVITY>
107.79129999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08488

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-{[(E)-2-(5-CHLOROTHIEN-2-YL)VINYL]SULFONYL}-1-(1H-PYRROLO[3,2-C]PYRIDIN-2-YLMETHYL)PIPERAZIN-2-ONE

$$$$