Mrv1572002071618132D          

 31 32  0  0  1  0            999 V2000
    5.0075   -1.4951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5626   -3.3364    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3956    2.5043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8245    2.5043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5482   -2.2487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3921   -1.4088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2771   -3.7489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9751   -2.6219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4426   -0.0430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0474   -0.8659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8481   -2.9239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1501   -4.0508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100    0.4418    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1100    1.2668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7775   -0.0430    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3956    1.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5225   -0.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6975   -0.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8245    1.6793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5621    0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8279   -1.4088    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3800   -2.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1337   -1.6864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2404   -0.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5390    1.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2126   -1.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8481   -2.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3750    0.8164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100    2.0918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3786   -0.7169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6811    1.2668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
 21  1  1  6  0  0  0
  2  7  2  0  0  0  0
  2  8  2  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 16  2  0  0  0  0
 19  4  1  6  0  0  0
  5 26  1  0  0  0  0
  6 26  2  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  6  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 14 29  1  1  0  0  0
 15 17  1  0  0  0  0
 15 20  1  1  0  0  0
 18 26  1  0  0  0  0
 19 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 30  1  1  0  0  0
 22 23  1  0  0  0  0
 23 27  1  6  0  0  0
 16 31  1  0  0  0  0
 18 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01407

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]([C@@H](C)O)(C(O)=O)[C@]1([H])NC(C(S[C@]2([H])CN[C@H](CNS(N)(=O)=O)C2)[C@@H]1C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H28N4O7S2/c1-6-11(10(7(2)20)14(21)22)19-12(15(23)24)13(6)27-9-3-8(17-5-9)4-18-28(16,25)26/h6-13,17-20H,3-5H2,1-2H3,(H,21,22)(H,23,24)(H2,16,25,26)/t6-,7-,8+,9+,10-,11-,12?,13?/m1/s1

> <INCHI_KEY>
PJNKVKHAJNEENW-OZULOKFQSA-N

> <FORMULA>
C15H28N4O7S2

> <MOLECULAR_WEIGHT>
440.53

> <EXACT_MASS>
440.139941606

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
43.67700626122456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,5S)-5-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-methyl-3-{[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl}pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-2.24

> <JCHEM_LOGP>
-7.380328932436332

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.413725911513182

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5387659852848303

> <JCHEM_PKA_STRONGEST_BASIC>
10.689048578938253

> <JCHEM_POLAR_SURFACE_AREA>
191.07999999999998

> <JCHEM_REFRACTIVITY>
100.73250000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,5S)-5-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-methyl-3-{[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl}pyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01407

> <NAME>
doripenem-M1

> <UNII>
2RGM29ZCR8

$$$$