Mrv1718005281816252D          

 37 39  0  0  0  0            999 V2000
   -1.9310    0.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8594    1.5485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3425    1.6712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1685    0.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5123    1.3959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0736    1.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5123    3.0504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7464    0.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9310    1.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3538    1.3959    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7699    1.3555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8659    2.8866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1858    1.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0803    2.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5144    0.5709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5228   -0.2458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9000    1.9685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4298   -0.7276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3425    2.2085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2217    2.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417    0.0967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8721    0.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9116    1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6507    1.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0166    0.1331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2217    0.1687    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3128    1.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2217    1.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9373    3.0504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6161    1.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5917    0.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3128    0.5709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5347   -2.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1762   -1.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8872   -2.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5347   -3.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2457   -1.8190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7 20  1  0  0  0  0
 21  8  1  0  0  0  0
 11  8  2  0  0  0  0
  9 28  2  0  0  0  0
 24  9  1  0  0  0  0
 14  6  2  0  0  0  0
  1 26  1  0  0  0  0
 31 22  1  0  0  0  0
 15  5  1  0  0  0  0
  6 10  1  0  0  0  0
  1  9  1  0  0  0  0
 10 24  1  0  0  0  0
 23 13  2  0  0  0  0
 27 32  1  0  0  0  0
 19 12  1  0  0  0  0
 32 25  1  1  0  0  0
  8 25  1  0  0  0  0
  2  6  1  0  0  0  0
 13  4  1  0  0  0  0
 15 16  1  6  0  0  0
 27  5  1  0  0  0  0
 20 28  1  0  0  0  0
 17 27  2  0  0  0  0
 22  4  2  0  0  0  0
 30 23  1  0  0  0  0
 29 20  2  0  0  0  0
 30 31  2  0  0  0  0
  4 21  1  0  0  0  0
 12 14  1  0  0  0  0
  3 30  1  0  0  0  0
 26 15  1  0  0  0  0
 21 18  1  1  0  0  0
 19  2  2  0  0  0  0
 32 15  1  0  0  0  0
 28  5  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002708

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(O)CO.[H][C@]12SCC(CSC3=CNN=N3)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H18N6O5S2.C3H8O2/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;1-3(5)2-4/h1-5,12-13,17,25H,6-7,19H2,(H,21,26)(H,28,29)(H,20,22,23);3-5H,2H2,1H3/t12-,13-,17-;/m1./s1

> <INCHI_KEY>
CKOIKOHDEYTLFR-PFBPGKLMSA-N

> <FORMULA>
C21H26N6O7S2

> <MOLECULAR_WEIGHT>
538.59

> <EXACT_MASS>
538.130439549

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
44.24102232163756

> <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; propane-1,2-diol

> <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>
2.9167544423293568

> <JCHEM_PKA_STRONGEST_BASIC>
7.217708385531039

> <JCHEM_POLAR_SURFACE_AREA>
174.53

> <JCHEM_REFRACTIVITY>
115.69189999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <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; 1,2-propanediol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002708

> <NAME>
Cefatrizine propylene glycolate

> <DRUG_DRUGBANK_ID>
DB13266

> <DRUG_NAME>
Cefatrizine

> <CAS_NUMBER>
64217-62-5

> <UNII>
3731IA5GI9

$$$$