Mrv1909 08172021512D          

 29 30  0  0  0  0            999 V2000
   -0.9571   -0.6280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1725   -0.3730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0824    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3123   -1.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1373   -1.0405    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5498   -0.3260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3702   -0.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5419    0.5671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8274    0.9796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2143    0.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7410    1.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9875    2.1357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4086    2.2851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3224    3.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1623    1.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1725   -1.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9571   -1.4530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7821   -1.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3655   -2.0363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7821   -0.6280    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3655   -0.0446    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1623   -0.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1519    0.7523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0824   -2.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4696   -3.1056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8893   -2.6641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9571    0.1969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7821    0.1969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2633   -1.7075    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  1  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  4 16  2  0  0  0  0
 16 17  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  1 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  1  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
  1 27  1  6  0  0  0
 20 28  1  1  0  0  0
M  CHG  1  29   1
M  END
> <DATABASE_ID>
DBSALT002981

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[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.Na/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);/q;+1/t7-,8-,9+,10+,11-,12-;/m1./s1

> <INCHI_KEY>
UBQRNADYCUXRBD-NACOAMSHSA-N

> <FORMULA>
C17H25N3NaO5S

> <MOLECULAR_WEIGHT>
406.45

> <EXACT_MASS>
406.14071279

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00378215671745868

> <JCHEM_AVERAGE_POLARIZABILITY>
39.28805653295047

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium (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

> <ALOGPS_LOGP>
-0.69

> <JCHEM_LOGP>
-4.353663399963965

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.999794011051893

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2783753051012248

> <JCHEM_PKA_STRONGEST_BASIC>
9.39408344071619

> <JCHEM_POLAR_SURFACE_AREA>
110.18

> <JCHEM_REFRACTIVITY>
97.8862

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002981

> <NAME>
Meropenem sodium

> <DRUG_DRUGBANK_ID>
DB00760

> <DRUG_NAME>
Meropenem

> <CAS_NUMBER>
211238-34-5

$$$$