Mrv1652312081619472D          

 28 29  0  0  1  0            999 V2000
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   -0.9000    0.1821    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6846    0.4370    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5096    0.4370    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5096    1.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0930    1.8454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6846    1.2620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9000    1.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4151    0.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4099    0.8495    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8224    0.1351    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6429    0.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8144   -0.7582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0999   -1.1707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4868   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5681   -1.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6543   -1.9142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4080   -2.2498    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1617   -2.5853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7436   -1.4961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0724   -3.0034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6451    2.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1971    2.9147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1619    2.4731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0930   -0.1463    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8795   -0.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8899    0.0672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5188    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  3  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 11 15  1  0  0  0  0
 13 16  1  1  0  0  0
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 18 20  2  0  0  0  0
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  8 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
  4 25  1  1  0  0  0
 25 26  1  0  0  0  0
 25 27  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT001609

> <DATABASE_NAME>
drugbank

> <SMILES>
O.C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(S[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)=C(N2C1=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H24N4O6S2.H2O/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);1H2/t6-,7-,8+,9+,10-,11-;/m1./s1

> <INCHI_KEY>
NTUBEBXBDGKBTJ-WGLOMNHJSA-N

> <FORMULA>
C15H26N4O7S2

> <MOLECULAR_WEIGHT>
438.51

> <EXACT_MASS>
438.124291541

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
42.33334573562384

> <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 hydrate

> <ALOGPS_LOGP>
-1.27

> <JCHEM_LOGP>
-5.563863798594951

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.074376003117276

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.535050480248994

> <JCHEM_PKA_STRONGEST_BASIC>
9.514033058755267

> <JCHEM_POLAR_SURFACE_AREA>
162.05999999999997

> <JCHEM_REFRACTIVITY>
99.88019999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
doripenem hydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001609

> <NAME>
Doripenem hydrate

> <DRUG_DRUGBANK_ID>
DB06211

> <DRUG_NAME>
Doripenem

> <CAS_NUMBER>
364622-82-2

> <UNII>
4B035T6NKT

$$$$