Mrv0541 08221314102D          

 37 39  0  0  1  0            999 V2000
    3.7008    2.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2593    4.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3031    3.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1316    2.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6921   -2.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5150   -0.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2295    0.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7084   -3.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5150    0.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4786   -3.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1087   -1.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7389   -0.3046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1994    0.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7389    0.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9139   -0.3046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1994    1.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5484   -4.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6585    0.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8441   -5.1683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9978   -3.7062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3223   -0.8880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4121    0.5974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9642    1.2104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5517    1.9249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0877    3.3673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7447    1.7534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9139    0.5204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3118   -1.8984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3223    1.1038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9139    2.1704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5150    2.1704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1994   -0.7171    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7515   -4.1846    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9440    0.5204    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2034    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011    0.0111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1274   -1.1015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 10  8  2  0  0  0  0
 11  5  1  0  0  0  0
 13  9  2  0  0  0  0
 14 12  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 19 17  2  0  0  0  0
 20 10  1  0  0  0  0
 20 17  1  0  0  0  0
 21 11  2  0  0  0  0
 12 21  1  6  0  0  0
 22 18  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25  1  1  0  0  0  0
 25  2  1  0  0  0  0
 25  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26 18  1  0  0  0  0
 26 24  1  0  0  0  0
 27 13  1  0  0  0  0
 27 14  1  0  0  0  0
 27 15  1  0  0  0  0
 11 28  1  4  0  0  0
 29 14  2  0  0  0  0
 30 16  2  0  0  0  0
 31 16  1  0  0  0  0
 32  6  1  0  0  0  0
 32 15  1  0  0  0  0
 33  8  1  0  0  0  0
 33 17  1  0  0  0  0
 34  7  1  0  0  0  0
 34 18  1  0  0  0  0
 12 36  1  1  0  0  0
 15 37  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT000796

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.[H][C@]12SCC(CSC3=NN=NN3CCN(C)C)=C(N1C(=O)[C@@]2([H])N=C(O)CC1=CSC(=N)N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H23N9O4S3.ClH/c1-25(2)3-4-26-18(22-23-24-26)34-7-9-6-32-15-12(14(29)27(15)13(9)16(30)31)21-11(28)5-10-8-33-17(19)20-10;/h8,12,15H,3-7H2,1-2H3,(H2,19,20)(H,21,28)(H,30,31);1H/t12-,15-;/m1./s1

> <INCHI_KEY>
SVSFIELZISOJDT-XRZFDKQNSA-N

> <FORMULA>
C18H24ClN9O4S3

> <MOLECULAR_WEIGHT>
562.089

> <EXACT_MASS>
561.080190078

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8269920351834951

> <JCHEM_AVERAGE_POLARIZABILITY>
51.87196057783895

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-3-[({1-[2-(dimethylamino)ethyl]-1H-1,2,3,4-tetrazol-5-yl}sulfanyl)methyl]-7-{[1-hydroxy-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)ethylidene]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydrochloride

> <ALOGPS_LOGP>
0.07

> <JCHEM_LOGP>
-4.34057753004314

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
4.51834359711689

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.801145334458809

> <JCHEM_PKA_STRONGEST_BASIC>
12.451571563900265

> <JCHEM_POLAR_SURFACE_AREA>
172.92

> <JCHEM_REFRACTIVITY>
155.74050000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.68e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000796

> <NAME>
Cefotiam hydrochloride

> <DRUG_DRUGBANK_ID>
DB00229

> <DRUG_NAME>
Cefotiam

> <CAS_NUMBER>
66309-69-1

> <UNII>
H7V12WDZ93

$$$$