Mrv1909 09102020242D          

 32 34  0  0  1  0            999 V2000
    2.9534   -4.2730    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.6491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0180   -1.3127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5701   -1.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570   -2.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3501   -2.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2990   -1.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3046   -0.4037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1241   -1.2343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1253   -0.4092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8365    0.0001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5513   -0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5502   -1.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8343   -1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5232   -0.4009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6635    0.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520   -0.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2347    0.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -0.2992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9683    0.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5522    1.0280    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7470    0.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7894    0.2346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9576   -1.2133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2456   -1.6308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2514   -2.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881   -1.8080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2278    0.8431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8321   -2.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5457   -2.8899    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1163   -2.8859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1267    0.4159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  2  1  0  0  0  0
  2  3  1  0  0  0  0
 11 12  1  0  0  0  0
 17 18  1  0  0  0  0
 18 15  1  0  0  0  0
 16 19  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  7  8  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 16  2  0  0  0  0
 20 23  1  0  0  0  0
 17 24  2  0  0  0  0
 24 25  1  0  0  0  0
  8 10  1  0  0  0  0
 25 26  1  0  0  0  0
  9  7  1  0  0  0  0
  7 27  2  0  0  0  0
 18 28  2  0  0  0  0
 14 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
  9 10  1  0  0  0  0
 10 32  1  6  0  0  0
  8 15  1  1  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 16 17  1  0  0  0  0
  2 13  1  1  0  0  0
M  CHG  2   1   1  30  -1
M  END
> <DATABASE_ID>
DBSALT001671

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[H][C@]12SCC([C@@H]3CCCO3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N5O6S2.Na/c1-27-21-10(8-6-30-17(18)19-8)13(23)20-11-14(24)22-12(16(25)26)7(5-29-15(11)22)9-3-2-4-28-9;/h6,9,11,15H,2-5H2,1H3,(H2,18,19)(H,20,23)(H,25,26);/q;+1/p-1/b21-10-;/t9-,11+,15+;/m0./s1

> <INCHI_KEY>
QRIBXVGHDLFNNE-VQWMGBAQSA-M

> <FORMULA>
C17H18N5NaO6S2

> <MOLECULAR_WEIGHT>
475.47

> <EXACT_MASS>
475.05961995

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996902818355763

> <JCHEM_AVERAGE_POLARIZABILITY>
42.43364774969499

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium (6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-8-oxo-3-[(2S)-oxolan-2-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
-0.7743041076544539

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.130725387540572

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8029927458826704

> <JCHEM_PKA_STRONGEST_BASIC>
3.618774527300089

> <JCHEM_POLAR_SURFACE_AREA>
159.26999999999998

> <JCHEM_REFRACTIVITY>
118.75629999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001671

> <NAME>
Cefovecin sodium

> <DRUG_DRUGBANK_ID>
DB11505

> <DRUG_NAME>
Cefovecin

> <CAS_NUMBER>
141195-77-9

> <UNII>
DL8Q24959P

$$$$