Mrv1909 12181921512D          

 14 14  0  0  0  0            999 V2000
    1.0313   -0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8563   -0.3019    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6814   -0.3019    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8563    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8563   -1.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187   -0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4438   -0.3019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8563    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6814    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4438    1.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  6 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12337

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB12337

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
N-acetylsulfanilyl chloride

> <SYNONYMS>
4-(acetylamino)benzenesulfonyl chloride; ASC

$$$$