RTR
  Mrv0541 02241214082D          

 30 33  0  0  0  0            999 V2000
   -3.2334   -2.8583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6459   -2.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4709   -2.1438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2334   -1.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6459   -0.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2334   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4084   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9959   -0.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4084   -1.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9959    0.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1709    0.7141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7584    1.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1709    2.1430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0666    1.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4791    0.7141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0666   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7584   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041    0.7141    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041   -0.1109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041    1.5391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1291    0.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6140    0.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3986    0.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3986    1.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6140    1.3815    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1131    1.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8276    1.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420    1.5391    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8276    0.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1131   -0.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  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
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 30  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08495

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=N)C1=CC=C(CN2CCN(CC2=O)S(=O)(=O)C2=CC3=C(S2)C=C(Cl)C=C3)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H19ClN4O3S2/c21-16-6-5-15-9-19(29-17(15)10-16)30(27,28)25-8-7-24(18(26)12-25)11-13-1-3-14(4-2-13)20(22)23/h1-6,9-10H,7-8,11-12H2,(H3,22,23)

> <INCHI_KEY>
VXONTEUOQXFJJS-UHFFFAOYSA-N

> <FORMULA>
C20H19ClN4O3S2

> <MOLECULAR_WEIGHT>
462.973

> <EXACT_MASS>
462.058709581

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999671875008648

> <JCHEM_AVERAGE_POLARIZABILITY>
46.65527328233441

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-({4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl}methyl)benzene-1-carboximidamide

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
2.2645036356666663

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.007124601030853

> <JCHEM_PKA_STRONGEST_BASIC>
11.483946245642509

> <JCHEM_POLAR_SURFACE_AREA>
107.56

> <JCHEM_REFRACTIVITY>
127.3304

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08495

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-({4-[(6-CHLORO-1-BENZOTHIEN-2-YL)SULFONYL]-2-OXOPIPERAZIN-1-YL}METHYL)BENZENECARBOXIMIDAMIDE

$$$$