Mrv0541 09131211442D          

 29 31  0  0  0  0            999 V2000
   -1.8950    0.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8339    2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8960   -2.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1258   -1.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0877   -0.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655    0.9760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4049    2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4956   -0.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905    0.9760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4049    3.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0559   -3.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2397   -3.8878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3934   -2.4257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821    0.3926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8846   -0.7741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905    1.8010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8339    3.0385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925   -0.6178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821    2.3843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905    3.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    3.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0982    0.0228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049    0.5635    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8528   -2.9040    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1033    1.2917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4769    0.1791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  6  1  0  0  0  0
  9  5  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 15 14  2  0  0  0  0
 16  6  1  0  0  0  0
 16 14  1  0  0  0  0
  8 17  1  6  0  0  0
 17 10  2  0  0  0  0
 18  7  2  0  0  0  0
 19  9  1  0  0  0  0
 19 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20  2  1  0  0  0  0
 10 21  1  4  0  0  0
 22 11  2  0  0  0  0
 23 13  2  0  0  0  0
 24 13  1  0  0  0  0
 25  1  1  0  0  0  0
 25 18  1  0  0  0  0
 26  3  1  0  0  0  0
 26 12  1  0  0  0  0
 27  4  1  0  0  0  0
 27 14  1  0  0  0  0
  8 28  1  1  0  0  0
 12 29  1  1  0  0  0
M  END
> <DATABASE_ID>
DBMET00646

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12SCC(CO)=C(N1C(=O)[C@@]2([H])N=C(O)C(=N/OC)\C1=CSC(=N)N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H15N5O6S2/c1-25-18-7(6-4-27-14(15)16-6)10(21)17-8-11(22)19-9(13(23)24)5(2-20)3-26-12(8)19/h4,8,12,20H,2-3H2,1H3,(H2,15,16)(H,17,21)(H,23,24)/b18-7-/t8-,12-/m1/s1

> <INCHI_KEY>
FHYWAOQGXIZAAF-GHXIOONMSA-N

> <FORMULA>
C14H15N5O6S2

> <MOLECULAR_WEIGHT>
413.429

> <EXACT_MASS>
413.046374617

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.15216605688327886

> <JCHEM_AVERAGE_POLARIZABILITY>
39.0332927916764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-7-{[(2Z)-1-hydroxy-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)-2-(methoxyimino)ethylidene]amino}-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
0.06

> <JCHEM_LOGP>
-2.224997119539883

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.4338815517560453

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7447386847036976

> <JCHEM_PKA_STRONGEST_BASIC>
9.840898208094771

> <JCHEM_POLAR_SURFACE_AREA>
167.89999999999998

> <JCHEM_REFRACTIVITY>
109.26749999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00646

> <NAME>
Desacetyl-cefotaxime

> <UNII>
6E65O1Y1P8

$$$$