Mrv1909 12091920582D          

 28 29  0  0  0  0            999 V2000
    2.9756   -2.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9756   -1.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2611   -2.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3617    0.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6166    1.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2611   -0.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7621   -2.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5478   -1.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0027    1.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5547    0.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2771   -1.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5467   -2.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4236    1.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2998   -0.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7621   -1.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8518   -0.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9756    1.1257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5071   -0.3449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5467   -1.3845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9603   -2.5114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6785    2.5234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8518   -1.6115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6588   -0.6149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0646    2.1804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2943    2.6220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2576    2.0089    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9137    0.1696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8715    2.3519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  5  4  2  0  0  0  0
  6  2  2  0  0  0  0
 10  4  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  3  1  0  0  0  0
 12  7  2  0  0  0  0
 13  5  1  0  0  0  0
 14 10  2  0  0  0  0
 15 11  2  0  0  0  0
 16 14  1  0  0  0  0
 17 13  2  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19  6  1  0  0  0  0
 19 12  1  0  0  0  0
 19 15  1  0  0  0  0
 20  8  2  0  0  0  0
 21 13  1  0  0  0  0
 22 16  2  0  0  0  0
 23 16  1  0  0  0  0
 26  9  1  0  0  0  0
 26 24  2  0  0  0  0
 26 25  2  0  0  0  0
 27  4  1  0  0  0  0
 28  5  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02876

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]C(=C([H])C(\CS(=O)=O)=C(\NC1=C(C=O)C=C2C=CC=CN12)C(O)=O)C(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C16H15N3O6S/c17-13(21)5-4-10(9-26(24)25)14(16(22)23)18-15-11(8-20)7-12-3-1-2-6-19(12)15/h1-8,18,26H,9H2,(H2,17,21)(H,22,23)/b5-4+,14-10-

> <INCHI_KEY>
ARSFRLAHCNFFCE-IBXIYJDRSA-N

> <FORMULA>
C16H15N3O6S

> <MOLECULAR_WEIGHT>
377.372

> <EXACT_MASS>
377.068155917

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
35.49649053478977

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-2-[(2-formylindolizin-3-yl)amino]-5-(C-hydroxycarbonimidoyl)-3-(sulfonylmethyl)penta-2,4-dienoic acid

> <ALOGPS_LOGP>
0.50

> <JCHEM_LOGP>
-2.7549679785704915

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.009618442917658

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.4654112924519874

> <JCHEM_PKA_STRONGEST_BASIC>
11.660737469411757

> <JCHEM_POLAR_SURFACE_AREA>
149.03

> <JCHEM_REFRACTIVITY>
108.66199999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2S,6S,9R,11S)-11-(hydroxymethyl)-4,4,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^{2,6}]dodecan-6-yl]methyl sulfamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02876

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01303

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(4-carbamoyl-1-carboxy-2-methylsulfonyl-buta-1,3-dienylamino)-indolizine-2-carboxylic acid

$$$$