11257
  -OEChem-03112011363D

 34 35  0     0  0  0  0  0  0999 V2000
   -1.2758    1.7444   -0.3602 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3205    2.1195   -1.7665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4892    2.7569    0.6659 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7951   -1.2011   -1.3783 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1192   -0.4534    0.7534 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2679   -2.6065    0.3408 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3366    1.0874   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4478    0.4668   -0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0661    0.5417   -1.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8272    1.1362    1.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0355    0.2536    1.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7966   -0.3410   -1.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8498    0.0635    0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3348    0.0246   -0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0961    0.6193    1.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9716   -0.7673    1.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7329   -1.3618   -1.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3204   -1.5749    0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9736   -1.0326   -0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2595   -1.4751    0.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6770    0.4971   -2.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2533    1.5554    2.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7740    0.8669    1.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3467   -0.1998   -2.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8449   -0.3870   -1.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4846    0.6541    2.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4215   -0.9243    2.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9952   -1.9856   -1.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4359   -0.3945    1.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6931   -2.7627    1.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5199   -3.1933   -0.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7726   -0.6114    0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9128   -1.9387   -0.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0456   -2.2053    1.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  4 19  2  0  0  0  0
  5 13  1  0  0  0  0
  5 19  1  0  0  0  0
  5 29  1  0  0  0  0
  6 18  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  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 14  1  0  0  0  0
  9 21  1  0  0  0  0
 10 15  2  0  0  0  0
 10 22  1  0  0  0  0
 11 16  1  0  0  0  0
 11 23  1  0  0  0  0
 12 17  2  0  0  0  0
 12 24  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 19 20  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00014

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H14N2O3S/c1-10(17)16-12-4-8-14(9-5-12)20(18,19)13-6-2-11(15)3-7-13/h2-9H,15H2,1H3,(H,16,17)

> <INCHI_KEY>
WDOCBIHNYYQINH-UHFFFAOYSA-N

> <FORMULA>
C14H14N2O3S

> <MOLECULAR_WEIGHT>
290.338

> <EXACT_MASS>
290.072513014

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0353858652521258e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
29.368457930375918

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[4-(4-aminobenzenesulfonyl)phenyl]acetamide

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
1.3368648733333328

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.495860561496775

> <JCHEM_PKA_STRONGEST_BASIC>
2.0282958390014154

> <JCHEM_POLAR_SURFACE_AREA>
89.25999999999999

> <JCHEM_REFRACTIVITY>
79.15360000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-amino-3-[(4-acetamidophenyl)sulfanyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$