Mrv0541 11231309472D          

 26 28  0  0  0  0            999 V2000
    7.4516   -4.2032    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1016   -4.2032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1661   -3.7907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7371   -4.6158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9266   -5.6323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1016   -5.6323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8641   -4.9177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1961   -5.2198    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1961   -6.0448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9769   -4.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9769   -6.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4115   -4.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4115   -6.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4583   -5.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6892   -4.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0391   -3.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516   -2.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2140   -3.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2140   -2.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0391   -2.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8015   -2.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8015   -1.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9764   -1.3453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1971   -4.3948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -6.8697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2139   -0.6308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 14  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
  8 24  1  6  0  0  0
  9 25  1  6  0  0  0
 22 26  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01328

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CCC[C@]1([H])CN(C2)NC(=O)NS(=O)(=O)C1=CC=C(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H19N3O5S/c19-14(20)10-4-6-13(7-5-10)24(22,23)17-15(21)16-18-8-11-2-1-3-12(11)9-18/h4-7,11-12H,1-3,8-9H2,(H,19,20)(H2,16,17,21)/t11-,12+

> <INCHI_KEY>
DSNDPTBTZSQWJS-TXEJJXNPSA-N

> <FORMULA>
C15H19N3O5S

> <MOLECULAR_WEIGHT>
353.393

> <EXACT_MASS>
353.104541423

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.998572302269465

> <JCHEM_AVERAGE_POLARIZABILITY>
35.276083408256255

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[({[(3aR,6aS)-octahydrocyclopenta[c]pyrrol-2-yl]carbamoyl}amino)sulfonyl]benzoic acid

> <ALOGPS_LOGP>
0.67

> <JCHEM_LOGP>
0.8778026043333336

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.181801551186014

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.409405920054838

> <JCHEM_PKA_STRONGEST_BASIC>
1.305863819892206

> <JCHEM_POLAR_SURFACE_AREA>
115.81

> <JCHEM_REFRACTIVITY>
86.0911

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01328

> <NAME>
Carboxygliclazide

> <UNII>
76FTS44XK2

$$$$