88621644
  -OEChem-10061700253D

 44 45  0     1  0  0  0  0  0999 V2000
   -4.5538   -1.4124    0.1147 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5257   -0.2505    0.5764 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1178   -2.9750    0.2619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0727    1.1013   -1.3302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2178   -1.6453   -1.1842 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.1069   -0.2513    0.8415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4853   -2.6304    0.9479 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8938    1.2328   -2.3039 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -3.7657    2.4037 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5150    2.9768    0.2293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0673    5.9011    1.5573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854    4.4106   -0.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9658   -1.0146   -0.2469 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0215   -0.0428   -0.5576 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7649    2.3972    0.4882 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0617   -3.9806    0.8155 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3965   -0.6037   -0.8463 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0660   -2.3211   -1.2145 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.8081   -1.8762   -0.6187 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1405   -0.6349   -1.2760 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5086    0.0755   -1.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1848   -2.5221    0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8788    0.8309   -1.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9478    1.3161   -0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8242   -3.5880    1.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2123    0.5407   -0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2563    0.8917    0.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5809   -1.1046   -0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3972    4.1454    1.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9336    4.7991    0.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0980   -2.6277   -1.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9257   -0.7811   -2.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7908   -3.3770    0.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1157   -1.8137    1.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1204   -0.2479    0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7195   -4.4517    1.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3576   -3.8089   -0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    1.7332    1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3078   -2.8200   -1.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4733   -2.9709   -0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7924   -2.1152   -1.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4618    3.8715    2.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1906    4.8514    0.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9290    6.3480    1.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 13  1  0  0  0  0
  2 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 22  1  0  0  0  0
  3 25  1  0  0  0  0
  4 21  2  0  0  0  0
  8 23  2  0  0  0  0
  9 25  2  0  0  0  0
 10 15  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 44  1  0  0  0  0
 12 30  2  0  0  0  0
 13 19  1  0  0  0  0
 13 21  1  0  0  0  0
 14 20  1  0  0  0  0
 14 23  1  0  0  0  0
 14 35  1  0  0  0  0
 15 24  2  0  0  0  0
 16 25  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 26  1  0  0  0  0
 17 28  2  0  0  0  0
 18 28  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 38  1  0  0  0  0
 29 30  1  0  0  0  0
 29 42  1  0  0  0  0
 29 43  1  0  0  0  0
M  CHG  2   5  -1  18   1
M  END
> <DATABASE_ID>
DB13553

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$