Mrv1909 03022020162D          

 29 31  0  0  0  0            999 V2000
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   -0.6763   -1.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2859   -1.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1913   -1.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4609   -0.8113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2859   -0.8113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6763   -0.5564    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8513    2.4741    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4213   -2.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4063   -0.0345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -1.2238    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7222    1.6593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8692   -2.2197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0364    2.6032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8692   -0.2280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6661    2.3451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8229    0.5488    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9734   -3.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0879    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0318   -0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5899    0.0034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0481   -1.1271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
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  6  3  1  0  0  0  0
  7  5  1  0  0  0  0
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  9  2  1  0  0  0  0
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  7 25  1  1  0  0  0
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  6 29  1  1  0  0  0
  6  5  1  0  0  0  0
  4  7  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06211

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H24N4O6S2/c1-6-11-10(7(2)20)14(21)19(11)12(15(22)23)13(6)26-9-3-8(17-5-9)4-18-27(16,24)25/h6-11,17-18,20H,3-5H2,1-2H3,(H,22,23)(H2,16,24,25)/t6-,7-,8+,9+,10-,11-/m1/s1

> <INCHI_KEY>
AVAACINZEOAHHE-VFZPANTDSA-N

> <FORMULA>
C15H24N4O6S2

> <MOLECULAR_WEIGHT>
420.504

> <EXACT_MASS>
420.1137259

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0028819792092648266

> <JCHEM_AVERAGE_POLARIZABILITY>
42.368660999832606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-{[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl}-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
-1.27

> <JCHEM_LOGP>
-5.563490933465321

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.074375998651576

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3430064043239622

> <JCHEM_PKA_STRONGEST_BASIC>
9.514032897858348

> <JCHEM_POLAR_SURFACE_AREA>
162.05999999999997

> <JCHEM_REFRACTIVITY>
99.88020000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rabeximod

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06211

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Doripenem

> <SYNONYMS>
Doripenem

> <PRODUCTS>
Doribax; Doripenem

> <INTERNATIONAL_BRANDS>
Finibax

> <SALTS>
Doripenem hydrate

$$$$