Mrv1652306231722452D          

 42 45  0  0  1  0            999 V2000
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   -2.9684   -6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -5.9368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -5.1118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -6.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -7.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -5.1118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -4.6993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3184   -3.8743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0329   -3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -5.9368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474   -4.6993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618   -5.1118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1763   -5.5243    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5888   -4.8099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6608   -3.6005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -6.2388    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -4.8099    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   -4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3737   -4.1424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1583   -4.3974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1583   -5.2224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3737   -5.4773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1188   -6.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0493   -5.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618   -6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
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 15 17  1  1  0  0  0
 14 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
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 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 22 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 32 36  1  0  0  0  0
 36 37  1  0  0  0  0
 26 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 21 41  1  1  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13638

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN1CCN(C(=O)N[C@H]([C@H](C)O)C(=O)N[C@@]2(OC)[C@H]3SCC(CSC4=NN=NN4C)=C(N3C2=O)C(O)=O)C(=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H29N9O9S2/c1-5-29-6-7-30(16(35)15(29)34)20(39)23-12(10(2)32)14(33)24-22(40-4)18(38)31-13(17(36)37)11(8-41-19(22)31)9-42-21-25-26-27-28(21)3/h10,12,19,32H,5-9H2,1-4H3,(H,23,39)(H,24,33)(H,36,37)/t10-,12+,19+,22-/m0/s1

> <INCHI_KEY>
SMSRCGPDNDCXFR-CYWZMYCQSA-N

> <FORMULA>
C22H29N9O9S2

> <MOLECULAR_WEIGHT>
627.65

> <EXACT_MASS>
627.152965898

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
60.39453876836294

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7S)-7-[(2R,3S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-hydroxybutanamido]-7-methoxy-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
-1.29

> <JCHEM_LOGP>
-1.989292491333333

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.680513161991472

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3670331668638367

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5089235414643674

> <JCHEM_POLAR_SURFACE_AREA>
229.48999999999995

> <JCHEM_REFRACTIVITY>
159.4683

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R,7S)-7-[(2R,3S)-2-(4-ethyl-2,3-dioxopiperazine-1-carbonylamino)-3-hydroxybutanamido]-7-methoxy-3-{[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13638

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cefbuperazone

> <SYNONYMS>
cefbuperazona; Cefbuperazone

$$$$