Mrv0541 08221314102D          

 32 33  0  0  1  0            999 V2000
    3.4752   -0.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7777   -0.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7014    1.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9869    1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5059   -1.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8760   -0.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5580    1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0738   -0.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8435    1.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8395    0.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4074    0.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5611    0.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5306   -0.2849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9125   -1.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1290    0.2830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4158    1.1080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8435    0.6955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2283   -2.6085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507   -2.5437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2433   -1.7415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5399   -1.3105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0373    0.3136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1290    1.9330    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1731    1.5104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2096    0.5268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5827    1.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8209   -0.1663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2724    1.5205    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2963   -1.0759    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1103   -1.6537    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4826    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -1.2340   -0.7159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11 10  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16  3  3  0  0  0  0
 17  9  2  0  0  0  0
 15 17  1  6  0  0  0
 18 14  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21  1  1  0  0  0  0
 21 14  1  0  0  0  0
 21 20  1  0  0  0  0
 22 10  1  0  0  0  0
 22 12  1  0  0  0  0
 22 13  1  0  0  0  0
  9 23  1  4  0  0  0
 24 11  2  0  0  0  0
 25 11  1  0  0  0  0
 26 12  2  0  0  0  0
 27  2  1  0  0  0  0
 15 27  1  1  0  0  0
 28  4  1  0  0  0  0
 28  7  1  0  0  0  0
 29  5  1  0  0  0  0
 29 13  1  0  0  0  0
 30  6  1  0  0  0  0
 30 14  1  0  0  0  0
 13 32  1  1  0  0  0
M  CHG  2  23  -1  31   1
M  END
> <DATABASE_ID>
DBSALT000391

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@@]2(OC)N=C([O-])CSCC#N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H17N7O5S3.Na/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25;/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25);/q;+1/p-1

> <INCHI_KEY>
BITQGIOJQWZUPL-UHFFFAOYSA-M

> <FORMULA>
C15H16N7NaO5S3

> <MOLECULAR_WEIGHT>
493.516

> <EXACT_MASS>
493.027273402

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0311514082333013

> <JCHEM_AVERAGE_POLARIZABILITY>
43.70411773983265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium N-[(6R,7S)-2-carboxy-7-methoxy-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-[(cyanomethyl)sulfanyl]ethanimidate

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
0.17131297666666673

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.214161895198627

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.121542031500329

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6649827587441732

> <JCHEM_POLAR_SURFACE_AREA>
169.64999999999998

> <JCHEM_REFRACTIVITY>
135.6427

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000391

> <NAME>
Cefmetazole sodium

> <DRUG_DRUGBANK_ID>
DB00274

> <DRUG_NAME>
Cefmetazole

> <CAS_NUMBER>
56796-39-5

> <UNII>
37Y9VR4W7A

$$$$