Mrv0541 02231214352D          

 37 40  0  0  1  0            999 V2000
    9.2719  -13.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7621  -12.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2719  -12.3049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5059  -13.3774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5059  -12.5501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6479  -12.5501    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6479  -13.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9432  -12.1517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9432  -11.3244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2385  -12.5501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0964  -13.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4557  -14.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2218  -14.6949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8429  -15.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5170  -11.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5894  -12.9484    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9873  -13.6830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7277  -14.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4028  -14.9393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0437  -14.4456    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8049  -13.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7466  -14.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7446  -15.6736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4830  -14.4499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4851  -13.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7507  -13.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7528  -12.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4893  -11.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1929  -12.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1908  -13.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8987  -11.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6330  -12.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9008  -11.1749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6786  -11.7228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5059  -11.7228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8380  -14.2334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1867  -13.8946    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
 21 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 20 22  1  1  0  0  0
 23 22  2  0  0  0  0
 24 22  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 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>
InChIKey=JUZNIMUFDBIJCM-ANEDZVCMSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
48.7679762586463

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
475.141320859

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H25N3O7S

> <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>
-3.2123687808983705

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MASS>
475.515

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.047751996014299

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3674526693797766

> <JCHEM_PKA_STRONGEST_BASIC>
9.02655426191301

> <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

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Ertapenem

$$$$