Mrv1652312081619472D          

 50 52  0  0  1  0            999 V2000
   -4.5665    2.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9254    2.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2843    3.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4446    3.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1489    4.2737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2594    3.3744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4062    2.2212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7019    1.4510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1827    0.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4783    0.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0290   -0.6523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5482   -1.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3184   -0.9978    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2752   -0.1739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3347   -2.0903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3678    0.9389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0722    1.7091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8486    0.2977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0338    0.4268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3664   -0.0581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1186    0.6093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5489    1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6779    1.9091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9390    0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2746   -0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7897   -0.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0308   -0.8118    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951   -0.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4306   -1.0705    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.2376   -1.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3238   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5702   -2.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0181   -1.7850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1977   -1.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3986   -3.2050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0383   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7528   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7528   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4673   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1817   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8962   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6107   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4240    1.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2444    1.1043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0884    1.9442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6750   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6750    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6750    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8500    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  2  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  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  2  0  0  0  0
 12 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 20 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 24 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  2  0  0  0  0
 47 50  1  0  0  0  0
M  CHG  2  29   1  50  -1
M  END
> <DATABASE_ID>
DBSALT001488

> <DATABASE_NAME>
drugbank

> <SMILES>
OS([O-])(=O)=O.CN1C(N)=C(NC(=O)NCCN)C=[N+]1CC1=C(N2[C@H](SC1)[C@H](NC(=O)C(=N/OC(C)(C)C(O)=O)\C1=NSC(N)=N1)C2=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H30N12O8S2.H2O4S/c1-23(2,20(40)41)43-31-11(15-30-21(26)45-32-15)16(36)29-12-17(37)35-13(19(38)39)9(8-44-18(12)35)6-34-7-10(14(25)33(34)3)28-22(42)27-5-4-24;1-5(2,3)4/h7,12,18,25H,4-6,8,24H2,1-3H3,(H7,26,27,28,29,30,32,36,38,39,40,41,42);(H2,1,2,3,4)/b31-11-;/t12-,18-;/m1./s1

> <INCHI_KEY>
UJDQGRLTPBVSFN-TVNHLQOTSA-N

> <FORMULA>
C23H32N12O12S3

> <MOLECULAR_WEIGHT>
764.76

> <EXACT_MASS>
764.14247804

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
62.51649059567765

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-amino-2-{[(6R,7R)-7-[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[(1-carboxy-1-methylethoxy)imino]acetamido]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}-4-{[(2-aminoethyl)carbamoyl]amino}-1-methyl-1H-pyrazol-2-ium hydrogen sulfate

> <ALOGPS_LOGP>
0.06

> <JCHEM_LOGP>
-8.681195890170303

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.0183570652532903

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4906846933396265

> <JCHEM_PKA_STRONGEST_BASIC>
9.112085945109587

> <JCHEM_POLAR_SURFACE_AREA>
299.38

> <JCHEM_REFRACTIVITY>
183.67480000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-amino-1-{[(6R,7R)-7-[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[(1-carboxy-1-methylethoxy)imino]acetamido]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}-4-{[(2-aminoethyl)carbamoyl]amino}-2-methylpyrazol-1-ium hydrogen sulfate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001488

> <NAME>
Ceftolozane sulfate

> <DRUG_DRUGBANK_ID>
DB09050

> <DRUG_NAME>
Ceftolozane

> <CAS_NUMBER>
936111-69-2

> <UNII>
7R247U84HY

$$$$