1607
  Mrv0541 02231215352D          

 26 28  0  0  1  0            999 V2000
    7.3584    0.3193    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8619    0.0884    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1597   -1.3486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613   -2.4133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4203   -1.9718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1472   -0.3560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4132    2.4060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7928    2.0333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5737   -0.7607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1597    0.6523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5737    0.0644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8433   -0.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3584   -1.0156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7419    0.0677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7419   -0.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5107   -0.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5107    0.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6133   -1.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3624    0.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7803    1.0250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9829    0.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9954    1.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3428    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6857    0.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4718    0.7164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 15  2  0  0  0  0
  4 18  1  0  0  0  0
  5 18  2  0  0  0  0
  6 19  2  0  0  0  0
  7 22  1  0  0  0  0
  8 22  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 14 10  1  1  0  0  0
 10 19  1  0  0  0  0
 11 14  1  0  0  0  0
 11 26  1  6  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  6  0  0  0
 14 15  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 23 25  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01607

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](C(O)=O)C1=CSC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H16N2O6S2/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t7-,8-,9+,12-/m1/s1

> <INCHI_KEY>
OHKOGUYZJXTSFX-KZFFXBSXSA-N

> <FORMULA>
C15H16N2O6S2

> <MOLECULAR_WEIGHT>
384.427

> <EXACT_MASS>
384.044977634

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.998750624377309

> <JCHEM_AVERAGE_POLARIZABILITY>
36.142698201040275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,5R,6R)-6-[(2R)-2-carboxy-2-(thiophen-3-yl)acetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
0.5957987833333339

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.122551213407442

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.092058497194068

> <JCHEM_PKA_STRONGEST_BASIC>
-6.32850787734463

> <JCHEM_POLAR_SURFACE_AREA>
124.01

> <JCHEM_REFRACTIVITY>
87.92530000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01607

> <DRUG_GROUPS>
approved; investigational; vet_approved

> <GENERIC_NAME>
Ticarcillin

> <SYNONYMS>
(2S,5R,6R)-6-{[(2R)-2-carboxy-2-thiophen-3-ylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid; Ticarcilina; Ticarcillin; Ticarcilline; Ticarcillinum; α-carboxy-3-thienylmethylpenicillin

> <PRODUCTS>
Ticar; Ticar Inj Pws 1gm/vial; Ticar Inj Pws 3gm/vial; Timentin

> <SALTS>
Ticarcillin disodium

$$$$