Mrv0541 02231214592D          

 28 30  0  0  1  0            999 V2000
    1.7733    0.2488    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5579    0.5038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8129    1.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0428   -0.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8678   -0.1637    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2803    0.5508    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1008    0.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2724    1.4440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5579    1.8565    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9448    1.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4716    2.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7180    3.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1391    3.1619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0529    3.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8928    2.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579   -0.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7733   -0.5762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9483   -0.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3649   -1.1595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9483    0.2488    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3649    0.8322    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4319    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5785    1.6291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8129   -1.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2608   -2.2288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6198   -1.7873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7733    1.0738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9483    1.0738    0.0000 H   0  0  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  END
> <DATABASE_ID>
DB00760

> <DATABASE_NAME>
drugbank

> <SMILES>
[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/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)/t7-,8-,9+,10+,11-,12-/m1/s1

> <INCHI_KEY>
DMJNNHOOLUXYBV-PQTSNVLCSA-N

> <FORMULA>
C17H25N3O5S

> <MOLECULAR_WEIGHT>
383.463

> <EXACT_MASS>
383.151491615

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00378215671745868

> <JCHEM_AVERAGE_POLARIZABILITY>
39.31791085526473

> <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

> <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>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00760

> <SECONDARY_ACCESSION_NUMBERS>
APRD01097; EXPT02153

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Meropenem

> <SYNONYMS>
(4R,5S,6S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]thio}-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid; Meropenem; Meropenem anhydrous; Meropenemum

> <PRODUCTS>
Meropenem; Meropenem and Sodium Chloride; Meropenem for Injection; Meropenem for Injection Sdz; Meropenem for Injection USP; Meropenem for Injection USP and Sodium Chloride Injection USP; Meropenem for Injection, USP; Merrem; Merrem IV; Taro-meropenem; Vabomere; Vaborem

> <INTERNATIONAL_BRANDS>
Aronem; Aropen; Carbanem; Erope; Fulspec; I-penam; Merenz; Merofit; Meronem; Meronis; Meropen; Merotec; Merrem I.V.; Monan; Ropenem; Zeropenem

> <SALTS>
Meropenem sodium; Meropenem trihydrate

$$$$