Mrv1652306231722442D          

 30 31  0  0  1  0            999 V2000
    1.0734   -0.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3197    0.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4059    0.8372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    1.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6254    0.2943    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5485    1.7624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3948   -0.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1093    0.0168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8237   -0.3957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5382    0.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2527   -0.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9671    0.0168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2527   -1.2207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3948   -1.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1093   -1.6332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3197   -1.6332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3197   -2.4582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9030   -3.0416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3197   -3.6250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2637   -3.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0887   -3.0416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3197   -4.4500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3197   -5.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5053   -4.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1447   -4.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7280   -3.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405   -2.3271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9655   -2.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3780   -1.6127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3780   -3.0416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 18 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13553

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)OC[C@@H]1[C@H](NC(=O)C(=N/OCC(O)=O)\C2=CSC(N)=N2)C(=O)N1S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N6O10S2/c13-11-15-4(3-29-11)7(17-28-2-6(19)20)9(21)16-8-5(1-27-12(14)23)18(10(8)22)30(24,25)26/h3,5,8H,1-2H2,(H2,13,15)(H2,14,23)(H,16,21)(H,19,20)(H,24,25,26)/b17-7-/t5-,8+/m1/s1

> <INCHI_KEY>
UIMOJFJSJSIGLV-JNHMLNOCSA-N

> <FORMULA>
C12H14N6O10S2

> <MOLECULAR_WEIGHT>
466.4

> <EXACT_MASS>
466.021283023

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
40.33678561922867

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(Z)-[(2-amino-1,3-thiazol-4-yl)({[(2S,3S)-2-[(carbamoyloxy)methyl]-4-oxo-1-sulfoazetidin-3-yl]carbamoyl})methylidene]amino]oxy}acetic acid

> <ALOGPS_LOGP>
-1.30

> <JCHEM_LOGP>
-3.8824138295838773

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.097401140758202

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.853016832093532

> <JCHEM_PKA_STRONGEST_BASIC>
3.0917206611598496

> <JCHEM_POLAR_SURFACE_AREA>
253.89999999999998

> <JCHEM_REFRACTIVITY>
93.14999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carumonam

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13553

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Carumonam

> <SYNONYMS>
Carumonam

$$$$