Mrv1718009071816392D          

 37 40  0  0  0  0            999 V2000
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   -1.1736    0.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6637    1.1193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4298    0.0469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4298    0.8742    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2877    0.8742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2877    0.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9923    1.2725    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9923    2.0997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6971    0.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8392   -0.5352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4800   -0.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7139   -1.2706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0928   -1.5770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4186    1.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3463    0.4758    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0516   -0.2586    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2079   -1.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4670   -1.5150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1079   -1.0213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8691   -0.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8107   -1.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8087   -2.2492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5472   -1.0256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5492   -0.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8149    0.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8170    1.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5534    1.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2571    1.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2549    0.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9628    1.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6971    1.0218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9648    2.2492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2571    1.7014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4298    1.7014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9022   -0.8091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7490   -0.4703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  2  1  2  0  0  0  0
 12  1  1  0  0  0  0
 16  2  1  0  0  0  0
  3  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3 15  1  1  0  0  0
  5  4  1  0  0  0  0
  7  4  1  0  0  0  0
  6  5  1  0  0  0  0
  5 35  1  6  0  0  0
  8  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6 34  1  1  0  0  0
 11  7  2  0  0  0  0
  8  9  1  1  0  0  0
 10  8  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 17 16  1  1  0  0  0
 18 17  1  0  0  0  0
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 23 22  2  0  0  0  0
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 30 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
 31 29  1  0  0  0  0
 32 31  1  0  0  0  0
 33 31  2  0  0  0  0
 20 36  1  6  0  0  0
 17 37  1  6  0  0  0
M  END
> <DATABASE_ID>
DB00303

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12[C@@H](C)C(S[C@]3([H])CN[C@@]([H])(C3)C(=O)NC3=CC=CC(=C3)C(O)=O)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H25N3O7S/c1-9-16-15(10(2)26)20(28)25(16)17(22(31)32)18(9)33-13-7-14(23-8-13)19(27)24-12-5-3-4-11(6-12)21(29)30/h3-6,9-10,13-16,23,26H,7-8H2,1-2H3,(H,24,27)(H,29,30)(H,31,32)/t9-,10-,13+,14+,15-,16-/m1/s1

> <INCHI_KEY>
JUZNIMUFDBIJCM-ANEDZVCMSA-N

> <FORMULA>
C22H25N3O7S

> <MOLECULAR_WEIGHT>
475.515

> <EXACT_MASS>
475.141320859

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
48.76797625863135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,5S,6S)-3-{[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]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>
-0.20

> <JCHEM_LOGP>
-3.2253561942786275

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.9990292588679095

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.224131658499167

> <JCHEM_PKA_STRONGEST_BASIC>
9.026553768642513

> <JCHEM_POLAR_SURFACE_AREA>
156.26999999999998

> <JCHEM_REFRACTIVITY>
121.80409999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ertapenem

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00303

> <SECONDARY_ACCESSION_NUMBERS>
APRD00952

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Ertapenem

> <SYNONYMS>
(1R,5S,6S,8R,2'S,4'S)-2-(2-(3-carboxyphenylcarbamoyl)pyrrolidin-4-ylthio)-6-(1-hydroxyethyl)-1-methylcarbapenem-3-carboxylic acid; (4R,5S,6S)-3-((3S,5S)-5-((3-carboxyphenyl)carbamoyl)pyrrolidin-3-ylthio)-6-((R)-1-hydroxyethyl)-4-methyl-7-oxo-1-aza-bicyclo[3.2.0]hept-2-ene-2-carboxylic acid; Ertapenem

> <PRODUCTS>
Ertapenem; Ertapenem Sodium; Ertapenem Sun; Ertapenem for Injection; Invanz

> <SALTS>
Ertapenem sodium

$$$$