1053
  Mrv0541 02231215122D          

 24 26  0  0  1  0            999 V2000
    7.6201    1.0703    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4215   -0.5975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3230   -1.6623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6819   -1.2207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4089    0.3950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8354   -0.0096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4215    1.4034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8354    0.8154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1049    0.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6201   -0.2646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0036    0.8188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0036   -0.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7724   -0.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7724    0.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8750   -1.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6241    1.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    1.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2446    1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0295    0.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6625    2.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2322    0.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8651    1.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7335    1.4675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 12  2  0  0  0  0
  3 15  1  0  0  0  0
  4 15  2  0  0  0  0
  5 16  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
 11  7  1  1  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  6  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  6  0  0  0
 11 12  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB01053

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Penicillin G

> <BRANDS>
Abbocillin; Ayercillin; Benzopenicillin; Benzylpenicillin; Benzylpenicillin G; Benzylpenicillinic Acid; Bicillin; Cillora; Cilloral; Cilopen; Compocillin G; Cosmopen; Crysticillin 300 A.S.; Dropcillin; Free Benzylpenicillin; Free Penicillin G; Free Penicillin Ii; Galofak; Gelacillin; Liquacillin; Megacillin; Pencillin G; Penicillin; Penicillin G Potassium; Penicillin G Potassium in Plastic Container; Penicillin G Sodium; Penicillin-G Potassium; Penicillinic Acid, Benzyl-; Pentids; Pentids '200'; Pfizerpen; Pfizerpen G; Pharmacillin; Phenylacetamidopenicillanic Acid; Pradupen; Specilline G; Ursopen

> <CHEMICAL_FORMULA>
C16H18N2O4S

> <MOLECULAR_WEIGHT>
334.39

> <EXACT_MASS>
334.098727764

> <IUPAC_NAME>
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-phenylacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <INCHI_IDENTIFIER>
InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1

> <INCHI_KEY>
InChIKey=JGSARLDLIJGVTE-MBNYWOFBSA-N

> <SMILES>
CC1(C)S[C@@H]2[C@H](NC(=O)CC3=CC=CC=C3)C(=O)N2[C@H]1C(O)=O

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_ACIDIC_PKA>
12.12

> <ALOGPS_LOGP>
1.92

> <JCHEM_LOGP>
1.08

> <ALOGPS_LOGS>
-3.1

> <JCHEM_POLARIZABILITY>
33.54

> <JCHEM_POLAR_SURFACE_AREA>
86.71

> <JCHEM_REFRACTIVITY>
84.53

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.85e-01 g/l

$$$$