Mrv0541 06151310052D          

 43 47  0  0  0  0            999 V2000
   -2.1086    1.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    1.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8950    0.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1595    0.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0101    2.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9799    1.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8306    2.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4415    0.8090    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
    6.6745    1.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8540    1.5234    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
   -0.0877   -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
    0.1258   -1.7845    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
    4.5483    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3020    2.1365    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
   -0.3934   -2.4257    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
   -0.2397   -3.8878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8960   -2.0802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3155    1.7822    0.0000 N   0  3  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
    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
    0.7986   -5.1701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3617   -5.0481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9206   -4.0097    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
    0.2795   -4.5289    0.0000 P   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
    4.6346    0.9805    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8339    2.2135    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
  3  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  8  2  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 15 12  2  0  0  0  0
 16 13  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 23 11  1  0  0  0  0
 23 22  2  0  0  0  0
 14 24  1  6  0  0  0
 24 17  2  0  0  0  0
 25 16  2  0  0  0  0
 25 21  1  0  0  0  0
 26 13  2  0  0  0  0
 27 21  2  0  0  0  0
 28 16  1  0  0  0  0
 29  2  1  0  0  0  0
 29  6  2  0  0  0  0
 29  7  1  0  0  0  0
 30 15  1  0  0  0  0
 30 18  1  0  0  0  0
 19 30  1  6  0  0  0
 17 31  1  4  0  0  0
 32 18  2  0  0  0  0
 33 20  2  0  0  0  0
 34 20  1  0  0  0  0
 38  3  1  0  0  0  0
 38 26  1  0  0  0  0
 27 39  1  4  0  0  0
 39 35  1  0  0  0  0
 39 36  1  0  0  0  0
 39 37  2  0  0  0  0
 40  9  1  0  0  0  0
 40 19  1  0  0  0  0
 41  8  1  0  0  0  0
 41 22  1  0  0  0  0
 42 12  1  0  0  0  0
 42 22  1  0  0  0  0
 43 21  1  0  0  0  0
 43 28  1  0  0  0  0
M  CHG  1  29   1
M  END
> <DATABASE_ID>
DBMET00812

> <DATABASE_NAME>
drugbank

> <SMILES>
CCO\N=C(/C(O)=N[C@H]1[C@H]2SCC(SC3=NC(=CS3)C3=CC=[N+](C)C=C3)=C(N2C1=O)C(O)=O)C1=NC(SN1)=NP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H21N8O8PS4/c1-3-38-26-13(16-25-21(43-28-16)27-39(35,36)37)17(31)24-14-18(32)30-15(20(33)34)12(9-40-19(14)30)42-22-23-11(8-41-22)10-4-6-29(2)7-5-10/h4-8,14,19H,3,9H2,1-2H3,(H4-,24,25,27,28,31,33,34,35,36,37)/p+1/b26-13-/t14-,19-/m1/s1

> <INCHI_KEY>
ZCCUWMICIWSJIX-NQJJCJBVSA-O

> <FORMULA>
C22H22N8O8PS4

> <MOLECULAR_WEIGHT>
685.693

> <EXACT_MASS>
685.018103992

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.694598023938231

> <JCHEM_AVERAGE_POLARIZABILITY>
65.20132547279228

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(2-{[(6R,7R)-2-carboxy-7-{[(2Z)-2-(ethoxyimino)-1-hydroxy-2-[5-(phosphonoimino)-2,5-dihydro-1,2,4-thiadiazol-3-yl]ethylidene]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]sulfanyl}-1,3-thiazol-4-yl)-1-methylpyridin-1-ium

> <ALOGPS_LOGP>
-0.84

> <JCHEM_LOGP>
-2.7285531147371627

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.606468455281775

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2989469871089332

> <JCHEM_PKA_STRONGEST_BASIC>
0.3151321820034158

> <JCHEM_POLAR_SURFACE_AREA>
222.83999999999995

> <JCHEM_REFRACTIVITY>
172.65779999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00812

> <NAME>
ceftaroline

$$$$