2273
  -OEChem-10061700083D

 34 36  0     0  0  0  0  0  0999 V2000
   -2.8598    3.1982    0.0068 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.5305    0.4294    0.0202 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2848    0.4211   -1.2468 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9609   -0.8343    0.5964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0173    1.6843    0.5707 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4248    0.4404    0.0676 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8368    0.4072   -1.6593 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5403   -3.1343    0.6392 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1967   -2.2168   -0.4871 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4567   -3.9920    0.3801 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5066   -3.4918   -0.2860 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0109    0.4291    0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7028   -0.7694    0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7784    0.4666    0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0974   -0.7507    0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6702    1.6463    0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1883    1.6474    0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0648    1.6650    0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0281   -2.0408    0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6600    1.3401    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6028    1.7131    0.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8927    1.2303    0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8630    0.5117   -0.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6561   -1.6835    0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9075   -0.4487    0.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1444    2.5969    0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9677    2.2436    0.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9560    2.2607   -0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3979    2.3002    1.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1932   -0.4653   -2.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2298    1.2560   -2.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7964    1.4013    1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6926    0.0353   -1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4187   -4.9631    0.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3 20  1  0  0  0  0
  3 23  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  6 25  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  2  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 15  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 24  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 20  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 29  1  0  0  0  0
 22 23  2  0  0  0  0
 22 32  1  0  0  0  0
 23 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08961

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HMEDEBAJARCKCT-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CS2)C(=C1)C1=NNN=N1

> <INCHI_IDENTIFIER>
InChI=1S/C12H11ClN6O2S2/c13-9-5-10(15-6-7-2-1-3-22-7)8(12-16-18-19-17-12)4-11(9)23(14,20)21/h1-5,15H,6H2,(H2,14,20,21)(H,16,17,18,19)

> <INCHI_KEY>
HMEDEBAJARCKCT-UHFFFAOYSA-N

> <FORMULA>
C12H11ClN6O2S2

> <MOLECULAR_WEIGHT>
370.838

> <EXACT_MASS>
370.007342713

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9382756197463216

> <JCHEM_AVERAGE_POLARIZABILITY>
34.56310902550395

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-5-(2H-1,2,3,4-tetrazol-5-yl)-4-{[(thiophen-2-yl)methyl]amino}benzene-1-sulfonamide

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
2.3807335043333335

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.602863635345436

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.836453066234601

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7681074539526141

> <JCHEM_POLAR_SURFACE_AREA>
126.65

> <JCHEM_REFRACTIVITY>
102.07919999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$