1326
  Mrv0541 02231215232D          

 32 35  0  0  1  0            999 V2000
    5.8136   -0.8460    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6702    0.3915    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9421    0.9795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992    2.0416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9546   -0.0131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5281    2.0416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1064   -2.1906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5281    0.3915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9421   -1.0214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2020    0.4684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8694    1.6245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.0816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.7960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5281   -0.4335    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3599   -0.4369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3599    0.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8136    0.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992    0.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992   -0.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3846    0.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7394   -0.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8136    1.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3215   -1.3942    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1189   -1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9557    0.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3341   -0.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7011   -1.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1314   -0.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4984   -1.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7136   -0.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0305   -0.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6976   -1.0713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  2 25  1  0  0  0  0
  3 16  2  0  0  0  0
  4 22  1  0  0  0  0
  5 21  2  0  0  0  0
  6 22  2  0  0  0  0
 23  7  1  1  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
 15  9  1  1  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  2  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  6  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01326

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@H]2NC(=O)[C@H](O)C1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H18N6O5S2/c1-23-18(20-21-22-23)31-8-10-7-30-16-11(15(27)24(16)12(10)17(28)29)19-14(26)13(25)9-5-3-2-4-6-9/h2-6,11,13,16,25H,7-8H2,1H3,(H,19,26)(H,28,29)/t11-,13-,16-/m1/s1

> <INCHI_KEY>
OLVCFLKTBJRLHI-AXAPSJFSSA-N

> <FORMULA>
C18H18N6O5S2

> <MOLECULAR_WEIGHT>
462.503

> <EXACT_MASS>
462.078009096

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999264854138847

> <JCHEM_AVERAGE_POLARIZABILITY>
42.45169372176596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6R,7R)-7-[(2R)-2-hydroxy-2-phenylacetamido]-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>
-0.05

> <JCHEM_LOGP>
0.02708561566666722

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.249658724625757

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.126253730420362

> <JCHEM_PKA_STRONGEST_BASIC>
-1.666258947851216

> <JCHEM_POLAR_SURFACE_AREA>
150.54000000000002

> <JCHEM_REFRACTIVITY>
126.6455

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01326

> <DRUG_GROUPS>
approved; experimental

> <GENERIC_NAME>
Cefamandole

> <SYNONYMS>
(6R,7R)-7-(R)-Mandelamido-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-carboxylic acid; (6R,7R)-7-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid; Cefadole; Cefamandol; Céfamandole; Cefamandole; Cefamandolum; Cephadole; Cephamandole; L-Cefamandole

$$$$