1598
  Mrv0541 02231215352D          

 22 23  0  0  1  0            999 V2000
    5.9559   -0.2382    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6625    1.5588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4474   -1.2387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7079   -1.8618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3488   -2.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8613   -0.6507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6059    1.1908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8434    1.9053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8613    0.1743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0295    0.1778    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6459    0.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0295   -0.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4474    0.7623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6459   -0.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1309   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9009   -1.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3684    0.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1934    0.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4309    1.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7595    0.8264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195   -0.0742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
 13  2  1  1  0  0  0
  3 12  2  0  0  0  0
  4 17  1  0  0  0  0
  5 17  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  2  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  6  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  1  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01598

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12CC(SCC\N=C\N)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H17N3O4S/c1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17/h5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19)/t6-,7-,9-/m1/s1

> <INCHI_KEY>
ZSKVGTPCRGIANV-ZXFLCMHBSA-N

> <FORMULA>
C12H17N3O4S

> <MOLECULAR_WEIGHT>
299.346

> <EXACT_MASS>
299.093976737

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0005644146216183752

> <JCHEM_AVERAGE_POLARIZABILITY>
31.096207372789912

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R,6S)-3-({2-[(E)-(aminomethylidene)amino]ethyl}sulfanyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
-0.19

> <JCHEM_LOGP>
-3.851167554456184

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.000723709271549

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4412917848266447

> <JCHEM_PKA_STRONGEST_BASIC>
10.87815287695515

> <JCHEM_POLAR_SURFACE_AREA>
116.21999999999998

> <JCHEM_REFRACTIVITY>
75.84340000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01598

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Imipenem

> <SYNONYMS>
(5R,6S)-3-((2-(Formimidoylamino)ethyl)thio)-6-((R)-1-hydroxyethyl)-7-oxo-1-azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid; (5R,6S)-3-(2-Formimidoylamino-ethylsulfanyl)-6-((R)-1-hydroxy-ethyl)-7-oxo-1-aza-bicyclo[3.2.0]hept-2-ene-2-carboxylic acid; (5R,6S)-6-((R)-1-Hydroxyethyl)-3-(2-(iminomethylamino)ethylthio)-7-oxo-1-azabicyclo(3.2.0)hept-2-ene-2-carbonsaeure; Imipenem; Imipenem anhydrous; Imipenemum; N-formimidoyl thienamycin; N-formimidoylthienamycin

> <PRODUCTS>
Imipenem; Imipenem and Cilastatin; Imipenem and Cilastatin for Injection; Imipenem and Cilastatin for Injection USP; Imipenem and Cilastatin for Injection, USP; Primaxin; Primaxin 250; Primaxin 500; Primaxin IV; Primaxin IV 250/250 Add-vantage Vial; Primaxin IV 500; Primaxin Im; Recarbrio; Taro-imipenem-cilastatin

> <SALTS>
Imipenem monohydrate

$$$$