Mrv1718012141813452D          

 37 36  0  0  0  0            999 V2000
   -2.5993    1.0312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7743    1.0312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5993    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9897   -0.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9897    1.2861    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7702   -0.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1827   -0.3771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0116   -1.1682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3915   -1.3867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5993    1.8562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7743    1.8562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7347    2.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0282    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3139    1.4437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3139    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5048    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3201    0.6187    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8051    1.2861    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6301    1.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5501    2.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    2.5556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8850    2.0708    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5994    2.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3138    2.0708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5994    3.3082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3138    1.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0283    2.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7743    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3690   -3.3082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3454   -2.8957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0835   -2.8957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2269   -3.3082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4888   -3.3082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2032   -2.8957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9412   -2.8957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124   -2.8957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7743   -2.8957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  1  0  0  0
  1 14  1  0  0  0  0
  1  2  1  0  0  0  0
  5  2  1  0  0  0  0
  2 11  1  6  0  0  0
  2 28  1  0  0  0  0
  4 28  1  0  0  0  0
  1  3  1  0  0  0  0
  3 28  1  0  0  0  0
  7  3  2  0  0  0  0
 16  4  2  0  0  0  0
  6  4  1  0  0  0  0
 16  5  1  0  0  0  0
  5 12  1  1  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  1  0  0  0
 16 17  1  0  0  0  0
 18 17  1  6  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 22 19  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 24 23  1  0  0  0  0
 25 23  2  0  0  0  0
 26 24  1  0  0  0  0
 27 24  1  0  0  0  0
 37 33  1  0  0  0  0
 30 29  1  0  0  0  0
 29 31  1  0  0  0  0
 36 32  1  0  0  0  0
 32 35  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002823

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]O[H].[H]O[H].[H]O[H].[H][C@]1([C@@H](C)O)C(=O)N2C(C(O)=O)=C(S[C@@H]3CN[C@@H](C3)C(=O)N(C)C)[C@H](C)[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C17H25N3O5S.3H2O/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4;;;/h7-12,18,21H,5-6H2,1-4H3,(H,24,25);3*1H2/t7-,8-,9+,10+,11-,12-;;;/m1.../s1

> <INCHI_KEY>
CTUAQTBUVLKNDJ-OBZXMJSBSA-N

> <FORMULA>
C17H31N3O8S

> <MOLECULAR_WEIGHT>
437.51

> <EXACT_MASS>
437.183186144

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
39.82301474320614

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,5S,6S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid trihydrate

> <ALOGPS_LOGP>
-0.69

> <JCHEM_LOGP>
-4.353663399963965

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.999794011051897

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.278375305101221

> <JCHEM_PKA_STRONGEST_BASIC>
9.39408344071619

> <JCHEM_POLAR_SURFACE_AREA>
110.17999999999999

> <JCHEM_REFRACTIVITY>
97.88619999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
merrem

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002823

> <NAME>
Meropenem trihydrate

> <DRUG_DRUGBANK_ID>
DB00760

> <DRUG_NAME>
Meropenem

> <CAS_NUMBER>
119478-56-7

> <UNII>
FV9J3JU8B1

$$$$