24776445
  -OEChem-10051721293D

 41 43  0     0  0  0  0  0  0999 V2000
   -3.0987    2.2835   -1.9852 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6627    2.0850    0.4110 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.4607   -1.4577   -0.0131 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9704   -1.3589   -1.3733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3132   -2.7657    0.6104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1470    2.5881    0.4312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0377    0.5396    0.1131 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0335   -1.0014   -1.3320 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9266   -0.6258    0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4733    0.6985    0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6403    0.3802   -0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9864   -0.9697    1.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3111    0.8900    0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4136    1.0424   -0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7598   -0.3076    1.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431    0.2635    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1541    1.3773    0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2949   -0.0877    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5252   -0.4986    1.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6755    2.2189    0.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0074    1.5925    0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6336   -0.7842   -0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0236    2.5702    0.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1104   -1.4886    1.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591   -2.4794    0.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9565   -1.9723   -1.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4955   -2.7320   -0.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3720    0.6578   -1.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1916   -1.7448    1.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0417   -0.5830    1.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0057   -1.1235   -0.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2207   -0.4485   -0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5962    0.5161    0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1135   -0.4932    2.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5116   -0.9672    1.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9748    3.0323    0.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2915    3.6103    0.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7652   -1.2855    2.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4578   -3.0535    1.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2635   -2.1300   -2.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2342   -3.4994   -0.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  3 19  1  0  0  0  0
  6 17  2  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  7 32  1  0  0  0  0
  8 22  1  0  0  0  0
  8 26  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  2  0  0  0  0
 12 29  1  0  0  0  0
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 13 20  1  0  0  0  0
 15 30  1  0  0  0  0
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 16 22  1  0  0  0  0
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 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
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 20 36  1  0  0  0  0
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 22 24  2  0  0  0  0
 23 37  1  0  0  0  0
 24 25  1  0  0  0  0
 24 38  1  0  0  0  0
 25 27  2  0  0  0  0
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 26 27  1  0  0  0  0
 26 40  1  0  0  0  0
 27 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08828

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CS(=O)(=O)C1=CC(Cl)=C(C=C1)C(=O)NC1=CC=C(Cl)C(=C1)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H14Cl2N2O3S/c1-27(25,26)13-6-7-14(17(21)11-13)19(24)23-12-5-8-16(20)15(10-12)18-4-2-3-9-22-18/h2-11H,1H3,(H,23,24)

> <INCHI_KEY>
BPQMGSKTAYIVFO-UHFFFAOYSA-N

> <FORMULA>
C19H14Cl2N2O3S

> <MOLECULAR_WEIGHT>
421.297

> <EXACT_MASS>
420.010218428

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0005047010333246884

> <JCHEM_AVERAGE_POLARIZABILITY>
39.49297704834268

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-N-[4-chloro-3-(pyridin-2-yl)phenyl]-4-methanesulfonylbenzamide

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
3.9289317773333328

> <ALOGPS_LOGS>
-5.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.198429520269464

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.495406595055885

> <JCHEM_PKA_STRONGEST_BASIC>
3.70352904198454

> <JCHEM_POLAR_SURFACE_AREA>
76.13

> <JCHEM_REFRACTIVITY>
107.81199999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$