Mrv1652306231722492D          

 34 38  0  0  1  0            999 V2000
    0.9199    2.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3068    2.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781    1.7103    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9628    1.9652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9628    2.7902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1781    3.0451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7878    2.7902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7878    1.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3711    1.3818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3711    3.3736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1680    3.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3815    2.3632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7514    3.7434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5483    3.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7618    2.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5587    2.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1420    3.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9285    3.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1316    4.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5378    4.5403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752    0.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9199    1.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  1  1  0  0  0
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 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 13 20  1  1  0  0  0
  3 21  1  6  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 24 33  1  0  0  0  0
  2 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13814

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)C3=CC=CC=C3)C(=O)N2[C@H]1C(=O)OC1OC(=O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C24H23N3O6S/c1-24(2)17(22(31)33-23-14-11-7-6-10-13(14)21(30)32-23)27-19(29)16(20(27)34-24)26-18(28)15(25)12-8-4-3-5-9-12/h3-11,15-17,20,23H,25H2,1-2H3,(H,26,28)/t15-,16-,17+,20-,23?/m1/s1

> <INCHI_KEY>
SOROUYSPFADXSN-SUWVAFIASA-N

> <FORMULA>
C24H23N3O6S

> <MOLECULAR_WEIGHT>
481.52

> <EXACT_MASS>
481.130756647

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
48.60119505123905

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-oxo-1,3-dihydro-2-benzofuran-1-yl (2S,5R,6R)-6-[(2R)-2-amino-2-phenylacetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
2.08683496

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.361375172541358

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.516757831057502

> <JCHEM_PKA_STRONGEST_BASIC>
7.228455215074809

> <JCHEM_POLAR_SURFACE_AREA>
128.03

> <JCHEM_REFRACTIVITY>
121.69909999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
talampicillin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13814

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Talampicillin

> <SYNONYMS>
Talampicillin

$$$$