71339
  -OEChem-10051722573D

 42 45  0     1  0  0  0  0  0999 V2000
    1.3388   -0.3690   -1.5670 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6116    2.0957   -0.4796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5812   -0.2814    2.0940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5873    2.9139   -1.4953 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5562    2.6782    0.4721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9368    0.6263    0.2911 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3862   -0.8110   -0.1288 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6537   -0.2848    0.9416 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6080    0.7287    0.9998 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2184   -0.8215    0.3187 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6667   -0.4358   -0.1223 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0845   -1.4316   -0.5292 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1658    1.0255   -0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1823   -0.2358   -0.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7431    0.8898   -0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8715   -0.6763    0.7518 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5570   -2.1333   -1.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2006   -1.5019   -0.4144 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3015   -2.1405    0.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6624   -1.7518   -0.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3208   -0.8381    0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2047    2.3005   -0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5844   -0.1812   -0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4012    0.6354    1.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1727   -1.2016    1.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8945   -0.7589   -1.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5576   -2.1631    0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7110   -0.0637    0.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7267   -2.6283   -2.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3045   -2.8963   -1.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0161   -1.4314   -2.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6475   -2.4447   -0.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5044   -2.7777    1.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1768   -2.2843    1.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5434   -2.4860   -0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9955   -2.7572   -0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8145   -1.5921   -1.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6102   -0.0487    1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3307   -1.5983    1.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3866   -0.4201    2.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4100   -0.3179   -0.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0685    1.1995    2.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 18  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  1  0  0  0  0
  3 40  1  0  0  0  0
  4 22  1  0  0  0  0
  5 22  2  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 23  2  0  0  0  0
  8 21  1  0  0  0  0
  8 24  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 27  1  0  0  0  0
 14 15  2  0  0  0  0
 15 22  1  0  0  0  0
 16 19  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  CHG  2   4  -1   7   1
M  END
> <DATABASE_ID>
DB13028

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](C)(O)[C@@]1([H])C(=O)N2C(C([O-])=O)=C(SC3CN4C=NC=[N+]4C3)[C@]([H])(C)[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H18N4O4S/c1-7-11-10(8(2)20)14(21)19(11)12(15(22)23)13(7)24-9-3-17-5-16-6-18(17)4-9/h5-11,20H,3-4H2,1-2H3/t7-,8-,10-,11-/m1/s1

> <INCHI_KEY>
MRMBZHPJVKCOMA-YJFSRANCSA-N

> <FORMULA>
C15H18N4O4S

> <MOLECULAR_WEIGHT>
350.39

> <EXACT_MASS>
350.10487625

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
35.059861176816504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[(4R,5S,6S)-2-carboxylato-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl}-5H,6H,7H-4λ⁵-pyrazolo[1,2-a][1,2,4]triazol-4-ylium

> <ALOGPS_LOGP>
-1.97

> <JCHEM_LOGP>
-6.0634741914717445

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.999530030333478

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5139144572607552

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6066221492780333

> <JCHEM_POLAR_SURFACE_AREA>
102.37

> <JCHEM_REFRACTIVITY>
120.82450000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biapenem

> <JCHEM_VEBER_RULE>
0

$$$$