9568617
  -OEChem-10051719133D

 45 46  0     1  0  0  0  0  0999 V2000
    4.7523    0.5142   -0.7211 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6631    3.1077    0.0265 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6806    2.9109   -1.4030 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6057    1.5908   -0.1840 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7212    0.4814   -2.1954 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373   -0.8021   -0.1193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6888    0.6570    2.2639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8968   -1.7098    0.2621 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2783   -5.0430   -0.2874 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1665   -3.2480    0.7650 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1837    0.8995   -0.2428 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1763    1.2435    0.1637 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0675   -0.9990   -0.0367 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2464    0.6142   -0.5135 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4265    1.3804   -1.2433 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.5170    0.7581    1.0696 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4643    1.7875    0.6056 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4580    2.0671   -0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4637    1.1310    2.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7539    0.7396    1.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9962    0.2360    0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0590   -3.0411   -0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1422    1.1174    0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2712   -2.9924   -1.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2474   -3.6560    0.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1575    2.4277    0.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2378   -3.7583    0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1263    1.5856   -0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1240   -0.2568    1.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3360    2.6474    1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9161    1.1689    3.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9222    2.1140    2.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2600    0.3891    2.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0538    1.2317   -0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4622   -2.4359   -2.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2098   -2.5021   -1.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2907   -3.9987   -2.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1992   -3.1824    0.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3423   -4.7240    0.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1296   -3.5540    1.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4059    3.0218    0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1936    1.6717   -0.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5138    1.9196   -2.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5798    0.3910   -1.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1217   -5.4839   -0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 11  1  0  0  0  0
  2 26  1  0  0  0  0
  2 28  1  0  0  0  0
  3 18  2  0  0  0  0
  7 20  2  0  0  0  0
  8 13  1  0  0  0  0
  8 22  1  0  0  0  0
  9 27  1  0  0  0  0
  9 45  1  0  0  0  0
 10 27  2  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 12 17  1  0  0  0  0
 12 20  1  0  0  0  0
 12 34  1  0  0  0  0
 13 21  2  0  0  0  0
 14 23  1  0  0  0  0
 14 28  2  0  0  0  0
 15 28  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 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  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 27  1  0  0  0  0
 23 26  2  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
M  CHG  2   4  -1  15   1
M  END
> <DATABASE_ID>
DB00355

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@H]1[C@H](NC(=O)C(=N/OC(C)(C)C(=O)O)\C2=CSC([NH3+])=N2)C(=O)N1S([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/b17-8-/t5-,7-/m0/s1

> <INCHI_KEY>
WZPBZJONDBGPKJ-VEHQQRBSSA-N

> <FORMULA>
C13H17N5O8S2

> <MOLECULAR_WEIGHT>
435.433

> <EXACT_MASS>
435.051853925

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9992119123785248

> <JCHEM_AVERAGE_POLARIZABILITY>
39.95026001668492

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-3-[(2Z)-2-(2-azaniumyl-1,3-thiazol-4-yl)-2-[(1-carboxy-1-methylethoxy)imino]acetamido]-2-methyl-4-oxoazetidine-1-sulfonate

> <ALOGPS_LOGP>
0.04

> <JCHEM_LOGP>
-3.078138062772814

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.865442595051493

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.5238913164922134

> <JCHEM_PKA_STRONGEST_BASIC>
3.9089113043334556

> <JCHEM_POLAR_SURFACE_AREA>
206.02999999999997

> <JCHEM_REFRACTIVITY>
102.0944

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$