Mrv1718005281815232D          

 33 36  0  0  0  0            999 V2000
    2.1753   -0.1139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0003   -0.1164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2530   -0.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5842   -1.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9181   -0.8979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5818   -2.2096    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8277   -2.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1603   -2.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4458   -2.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2685   -2.0599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2687   -1.2349    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4458   -0.8225    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1603   -1.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4458   -3.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2685   -3.7100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1603   -3.7100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0935   -2.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0937   -1.2349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6769   -2.6433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8091   -0.8240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8129    0.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5292    0.4100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1003    0.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2418   -0.0056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5329    1.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8204    1.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8241    2.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5405    2.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2530    2.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2493    1.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5442    3.7100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2672   -0.4086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0922   -0.4086    0.0000 H   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 18 17  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  6  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 25  2  0  0  0  0
 28 31  1  0  0  0  0
 11 32  1  6  0  0  0
 18 33  1  6  0  0  0
M  END
> <DATABASE_ID>
DB13266

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(NC(=O)[C@H](N)C2=CC=C(O)C=C2)C(=O)N2C(C(O)=O)=C(CSC3=CNN=N3)CS[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H18N6O5S2/c19-12(8-1-3-10(25)4-2-8)15(26)21-13-16(27)24-14(18(28)29)9(7-31-17(13)24)6-30-11-5-20-23-22-11/h1-5,12-13,17,25H,6-7,19H2,(H,21,26)(H,28,29)(H,20,22,23)/t12-,13-,17-/m1/s1

> <INCHI_KEY>
UOCJDOLVGGIYIQ-PBFPGSCMSA-N

> <FORMULA>
C18H18N6O5S2

> <MOLECULAR_WEIGHT>
462.5

> <EXACT_MASS>
462.078010052

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
42.339834059393816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-7-[(2R)-2-amino-2-(4-hydroxyphenyl)acetamido]-8-oxo-3-[(1H-1,2,3-triazol-4-ylsulfanyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
-0.28

> <JCHEM_LOGP>
-2.193451842533822

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.065243855838641

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.916754442329355

> <JCHEM_PKA_STRONGEST_BASIC>
7.217708385531037

> <JCHEM_POLAR_SURFACE_AREA>
174.53

> <JCHEM_REFRACTIVITY>
115.69189999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R,7R)-7-[(2R)-2-amino-2-(4-hydroxyphenyl)acetamido]-8-oxo-3-[(1H-1,2,3-triazol-4-ylsulfanyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13266

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cefatrizine

> <SYNONYMS>
cefatrizina; céfatrizine; Cefatrizine; cefatrizinum

> <SALTS>
Cefatrizine propylene glycolate

$$$$