Mrv1572004221605212D          

 28 31  0  0  1  0            999 V2000
    2.8747    6.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3702    5.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1626    5.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0066    6.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9472    6.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7912    7.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197    5.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4267    5.8035    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3421    5.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0101    5.2201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8351    5.2201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6197    4.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1046    4.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0101    4.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8747    3.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6117    7.7210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3342    6.4153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6197    6.8278    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.8351    4.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6403    6.6003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4267    3.8117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3226    2.7424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6816    3.1840    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.9296    4.8076    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0364    6.0584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2132    5.0066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3258    5.9823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5025    4.7352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  8  1  6  0  0  0
 11  7  1  0  0  0  0
 11 10  1  0  0  0  0
 13  7  1  0  0  0  0
 13 12  2  0  0  0  0
 14 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16  5  2  0  0  0  0
 16  6  1  0  0  0  0
 17  3  1  0  0  0  0
 17  5  1  0  0  0  0
 18  4  1  0  0  0  0
 18  6  2  0  0  0  0
 18 17  1  0  0  0  0
 19 11  1  0  0  0  0
 19 12  1  0  0  0  0
 19 14  1  0  0  0  0
  8 20  1  6  0  0  0
 21 14  2  0  0  0  0
 22 15  2  0  0  0  0
 23 15  1  0  0  0  0
 24  9  1  0  0  0  0
 24 13  1  0  0  0  0
  7 25  1  6  0  0  0
  8 26  1  6  0  0  0
 10 27  1  1  0  0  0
 11 28  1  6  0  0  0
M  CHG  2  18   1  23  -1
M  END
> <DATABASE_ID>
DB13028

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB13028

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Biapenem

> <SYNONYMS>
Biapenem

$$$$