Mrv1902 03181915482D          

 32 35  0  0  0  0            999 V2000
    0.2566    1.3869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4591    1.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1531    0.6663    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8736    1.0996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0807    1.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5046    0.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2566   -0.0540    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7432   -0.0023    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4198    1.6977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5187    2.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2299    1.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3335    0.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0807   -0.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7761    2.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0477   -2.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5815    1.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4450    2.6678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2313    2.4324    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6050   -1.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1043    2.8373    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.8812    1.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3523    2.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8264    1.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4795    0.7511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6804   -2.8373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6317    1.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3523   -0.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5674    0.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9912   -0.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7620   -1.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8812   -2.0651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9618   -0.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  1  0  0  0  0
  8 12  1  0  0  0  0
  4  9  1  6  0  0  0
 10  5  1  0  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
 13  6  1  0  0  0  0
 14 11  1  0  0  0  0
 15 19  1  0  0  0  0
 16 14  1  0  0  0  0
 17  2  2  0  0  0  0
 18 16  1  0  0  0  0
 19 29  1  0  0  0  0
 20 10  1  0  0  0  0
 21 18  1  0  0  0  0
 22 10  2  0  0  0  0
 23 16  2  0  0  0  0
 24 11  2  0  0  0  0
 25 15  2  0  0  0  0
 26 23  1  0  0  0  0
 27  8  2  0  0  0  0
 28  8  1  0  0  0  0
 29 28  2  0  0  0  0
 30 27  1  0  0  0  0
 31 15  1  0  0  0  0
  2  4  1  0  0  0  0
  7 13  1  0  0  0  0
 30 19  2  0  0  0  0
 26 21  2  0  0  0  0
  3 32  1  1  0  0  0
M  CHG  2   8   1  20  -1
M  END
> <DATABASE_ID>
DB11385

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12SCC(C[N+]3=CC=C(C=C3)C(N)=O)=C(N1C(=O)[C@H]2NC(=O)CC1=CC=CS1)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H18N4O5S2/c21-17(26)11-3-5-23(6-4-11)9-12-10-31-19-15(18(27)24(19)16(12)20(28)29)22-14(25)8-13-2-1-7-30-13/h1-7,15,19H,8-10H2,(H3-,21,22,25,26,28,29)/t15-,19-/m1/s1

> <INCHI_KEY>
FMZXNVLFJHCSAF-DNVCBOLYSA-N

> <FORMULA>
C20H18N4O5S2

> <MOLECULAR_WEIGHT>
458.51

> <EXACT_MASS>
458.071862044

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
42.47487647760498

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-carbamoyl-1-{[(6R,7R)-2-carboxylato-8-oxo-7-[2-(thiophen-2-yl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}pyridin-1-ium

> <ALOGPS_LOGP>
-1.23

> <JCHEM_LOGP>
-4.243430111471744

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.250555387995556

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.894101232453774

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8549277432533661

> <JCHEM_POLAR_SURFACE_AREA>
136.51

> <JCHEM_REFRACTIVITY>
126.35319999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tin(4+) (5R,26S)-4-(ethoxycarbonyl)-5,11,16,21-tetraethyl-12,17,22,26-tetramethyl-7,23,24,25-tetraazahexacyclo[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1(23),2(6),3,8,10(25),11,13,15,17,19,21-undecaene-7,24-diide chloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11385

> <DRUG_GROUPS>
experimental; vet_approved

> <GENERIC_NAME>
Cefalonium

> <SYNONYMS>
Cefalonio; Cefalonium; Cephalonium

$$$$