2955
  -OEChem-10051719113D

 29 30  0     0  0  0  0  0  0999 V2000
   -0.0023    1.6190    0.0001 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0238    2.3500   -1.2592 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0612    2.3490    1.2596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8311   -1.8505    0.0040 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8207   -1.8584   -0.0041 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201    0.5999    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4354    0.5819   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9854    0.1926    1.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9783    0.1896   -1.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9876    0.1932   -1.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9805    0.1899    1.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1182   -0.6214    1.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098   -0.6263   -1.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1203   -0.6206   -1.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1119   -0.6258    1.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6856   -1.0280    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6766   -1.0339   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5561    0.4927    2.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5466    0.4912   -2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5607    0.4906   -2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5512    0.4882    2.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5486   -0.9333    2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5395   -0.9390   -2.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5523   -0.9324   -2.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5432   -0.9386    2.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2419   -2.1455    0.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2435   -2.1449   -0.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2302   -2.1554   -0.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2316   -2.1549    0.8711 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  6  1  0  0  0  0
  1  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 17  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
 10 14  2  0  0  0  0
 10 20  1  0  0  0  0
 11 15  2  0  0  0  0
 11 21  1  0  0  0  0
 12 16  2  0  0  0  0
 12 22  1  0  0  0  0
 13 17  2  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00250

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2

> <INCHI_KEY>
MQJKPEGWNLWLTK-UHFFFAOYSA-N

> <FORMULA>
C12H12N2O2S

> <MOLECULAR_WEIGHT>
248.301

> <EXACT_MASS>
248.061948328

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.8374045297574522e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
25.050311165926733

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(4-aminobenzenesulfonyl)aniline

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
1.2702285519999998

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.391712007947518

> <JCHEM_POLAR_SURFACE_AREA>
86.17999999999999

> <JCHEM_REFRACTIVITY>
68.99100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$