Mrv0541 02231218152D          

 30 32  0  0  1  0            999 V2000
    6.3168   -1.5786    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5019    2.5675    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8083   -2.5791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0110   -0.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0688   -3.2022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7098   -3.6437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3223    2.6537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6814    2.4813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2223   -1.9911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7214    0.0291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5881    1.7470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4156    3.3880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2223   -1.1661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3904   -1.1627    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0069   -0.9111    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3904   -1.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918   -1.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0069   -2.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8083   -0.5781    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2619   -0.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7293   -0.8641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3938   -0.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0069    0.4416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5499   -0.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0235    0.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -3.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9206    1.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1204   -0.5140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7804   -1.4146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0702   -0.8295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 21  1  0  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 16  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
 17 18  2  0  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  6  0  0  0
 22 23  1  0  0  0  0
 23 27  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM019169

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]12[C@@H](C)C(S[C@]3([H])CN[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_AVERAGE_POLARIZABILITY>
42.368660999833374

> <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>
-5.563863798594951

> <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>
99.88020000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
doripenem

> <JCHEM_VEBER_RULE>
0

> <NAME>
Doripenem

> <CAS>
148016-81-3

$$$$