124246
  -OEChem-12031917353D

 40 42  0     0  0  0  0  0  0999 V2000
    2.2031   -3.6526   -0.1061 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6956   -1.3385    0.8247 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3699    0.2698   -0.6836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3088    2.1851   -1.2070 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2245   -4.4330    0.5671 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9079   -4.2324   -0.4016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4740   -0.0490    0.5457 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0332   -2.1530    0.7214 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8570    1.3389   -0.4288 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9229   -1.3181    0.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2578    0.2925   -0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4543   -0.9020    0.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1185   -0.1240   -0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3634   -1.7089    0.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295    0.6854   -0.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4261    1.1296   -0.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7397    0.6118   -0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7762   -0.5502    0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9108   -3.0884   -1.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8337    1.4780   -0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6523    1.7780    1.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4664    2.3570   -1.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1188    2.9965    1.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9331    3.5754   -0.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7592    3.8950    0.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1311    0.9573   -0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5226   -2.6308    1.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1833    1.6090   -1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9096   -1.6345    0.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6317   -1.0719    0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8289   -2.5377   -1.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1410   -3.9673   -2.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1871   -2.4620   -2.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7379    2.2120   -0.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1743    1.0884    1.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6019    2.1097   -2.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9874    3.2438    2.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4318    4.2751   -1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1235    4.8433    1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8677    1.7065   -0.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  8  1  0  0  0  0
  1 19  1  0  0  0  0
  2 12  1  0  0  0  0
  2 18  1  0  0  0  0
  3 13  1  0  0  0  0
  3 20  1  0  0  0  0
  4 16  2  0  0  0  0
  7 26  2  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  9 17  1  0  0  0  0
  9 26  1  0  0  0  0
  9 34  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 35  1  0  0  0  0
 22 24  2  0  0  0  0
 22 36  1  0  0  0  0
 23 25  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 39  1  0  0  0  0
 26 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12233

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CS(=O)(=O)NC1=CC2=C(C=C1OC1=CC=CC=C1)C(=O)C(NC=O)=CO2

> <INCHI_IDENTIFIER>
InChI=1S/C17H14N2O6S/c1-26(22,23)19-13-8-15-12(17(21)14(9-24-15)18-10-20)7-16(13)25-11-5-3-2-4-6-11/h2-10,19H,1H3,(H,18,20)

> <INCHI_KEY>
ANMATWQYLIFGOK-UHFFFAOYSA-N

> <FORMULA>
C17H14N2O6S

> <MOLECULAR_WEIGHT>
374.37

> <EXACT_MASS>
374.057257353

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
36.19371574714661

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(7-methanesulfonamido-4-oxo-6-phenoxy-4H-chromen-3-yl)formamide

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
0.42904956066666683

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.721780249361606

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.838626835825596

> <JCHEM_PKA_STRONGEST_BASIC>
-3.695954542849303

> <JCHEM_POLAR_SURFACE_AREA>
110.79999999999998

> <JCHEM_REFRACTIVITY>
92.79030000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-[(2-ethanimidamidoethyl)sulfanyl]butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$