Mrv0541 08221314102D          

 36 38  0  0  1  0            999 V2000
    2.8185    2.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8125   -0.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    0.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9164    1.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215   -2.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    1.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7917   -2.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0052   -1.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0520    0.2047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4875    1.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4218   -1.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0520    1.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2270    0.2047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4875    2.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8615   -3.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3454    1.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1572   -4.6590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3109   -3.1969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6354   -0.3786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0990    1.1067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8021   -1.5454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6511    1.7198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2386    2.4342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4316    2.2627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2270    1.0297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6249   -1.3891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6354    1.6131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2270    2.6797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    2.6797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0156   -0.7485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875   -0.2078    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0646   -3.6753    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309    1.0297    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8904    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142    0.5204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4405   -0.5922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  7  1  0  0  0  0
 10  6  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 17 15  2  0  0  0  0
 18  7  1  0  0  0  0
 18 15  1  0  0  0  0
  9 19  1  6  0  0  0
 19 11  2  0  0  0  0
 20 16  2  0  0  0  0
 21  8  2  0  0  0  0
 22 20  1  0  0  0  0
 23 22  2  0  0  0  0
 24  1  1  0  0  0  0
 24 16  1  0  0  0  0
 24 23  1  0  0  0  0
 25 10  1  0  0  0  0
 25 12  1  0  0  0  0
 25 13  1  0  0  0  0
 11 26  1  4  0  0  0
 27 12  2  0  0  0  0
 28 14  2  0  0  0  0
 29 14  1  0  0  0  0
 30  2  1  0  0  0  0
 30 21  1  0  0  0  0
 31  3  1  0  0  0  0
 31 13  1  0  0  0  0
 32  5  1  0  0  0  0
 32 15  1  0  0  0  0
 33  4  1  0  0  0  0
 33 16  1  0  0  0  0
  9 35  1  1  0  0  0
 13 36  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT000801

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.[H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@@]2([H])N=C(O)C(=N/OC)\C1=CSC(=N)N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H17N9O5S3.ClH/c1-24-16(20-22-23-24)33-4-6-3-31-13-9(12(27)25(13)10(6)14(28)29)19-11(26)8(21-30-2)7-5-32-15(17)18-7;/h5,9,13H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29);1H/b21-8-;/t9-,13-;/m1./s1

> <INCHI_KEY>
HZYJYGJIOCXOTH-FAIYLGIWSA-N

> <FORMULA>
C16H18ClN9O5S3

> <MOLECULAR_WEIGHT>
548.019

> <EXACT_MASS>
547.028154508

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.007771222012591928

> <JCHEM_AVERAGE_POLARIZABILITY>
48.45767314783084

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-7-{[(2Z)-1-hydroxy-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)-2-(methoxyimino)ethylidene]amino}-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 hydrochloride

> <ALOGPS_LOGP>
0.39

> <JCHEM_LOGP>
-1.1503698529210764

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.2903698095034657

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5834419975781366

> <JCHEM_PKA_STRONGEST_BASIC>
9.840934173478667

> <JCHEM_POLAR_SURFACE_AREA>
191.26999999999998

> <JCHEM_REFRACTIVITY>
146.8222

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.56e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000801

> <NAME>
Cefmenoxime hydrochloride

> <DRUG_DRUGBANK_ID>
DB00267

> <DRUG_NAME>
Cefmenoxime

> <CAS_NUMBER>
75738-58-8

> <UNII>
NON736D32W

$$$$