8481
  -OEChem-12181916513D

 22 22  0     0  0  0  0  0  0999 V2000
    3.7089    0.3034   -1.8026 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2106    0.1752    0.1787 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8499   -1.0279    0.6781 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5034    1.4871    0.7260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5408    1.4993    0.0031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6539   -0.6847   -0.0359 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4844   -0.0782    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2741   -0.4826    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6182    1.0152    0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9712   -1.3740    0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7610    0.8131    0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4081   -1.5762    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6699    0.2800   -0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0388   -0.3498   -0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9981    2.0324    0.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6272   -2.2399    0.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3673    1.7080    0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7943   -2.5913   -0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9489   -1.6581   -0.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1417   -0.9155   -1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8066    0.4283   -0.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1797   -1.0196    0.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  5 13  2  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12337

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H8ClNO3S/c1-6(11)10-7-2-4-8(5-3-7)14(9,12)13/h2-5H,1H3,(H,10,11)

> <INCHI_KEY>
GRDXCFKBQWDAJH-UHFFFAOYSA-N

> <FORMULA>
C8H8ClNO3S

> <MOLECULAR_WEIGHT>
233.67

> <EXACT_MASS>
232.991342

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.090907197061252e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
21.255374059098983

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-acetamidobenzene-1-sulfonyl chloride

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
1.1572592116666662

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.388176235705124

> <JCHEM_PKA_STRONGEST_BASIC>
-4.428370054130681

> <JCHEM_POLAR_SURFACE_AREA>
63.24

> <JCHEM_REFRACTIVITY>
55.11520000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
doravirine

> <JCHEM_VEBER_RULE>
0

$$$$