Mrv1652305191700002D          

 40 43  0  0  0  0            999 V2000
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    0.4339    0.2921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3773    1.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3904    0.2790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2233    1.3826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2233    0.0305    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7206    0.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9791   -0.3052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4850    2.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7249    0.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9660    1.7096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9224    2.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8645    0.8678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3093   -0.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2570    2.3594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    0.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    1.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6694   -2.1676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0551   -0.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8177   -1.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9636   -2.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0327   -1.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4719   -1.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   -2.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1206    0.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7400   -0.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2121   -1.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217   -2.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3803   -1.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8663    1.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4857   -0.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0103   -1.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3112   -2.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1653   -1.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3747   -2.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  7  5  1  0  0  0  0
  4  8  1  6  0  0  0
  5  9  1  1  0  0  0
 10  8  1  0  0  0  0
 11  3  2  0  0  0  0
 12  9  2  0  0  0  0
 13 10  2  0  0  0  0
 14 10  1  0  0  0  0
 15  9  1  0  0  0  0
 16  7  1  0  0  0  0
 17  7  1  0  0  0  0
 19 14  1  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 18  1  0  0  0  0
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 25 19  1  0  0  0  0
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 30 20  1  0  0  0  0
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 38 34  2  0  0  0  0
 39 36  1  0  0  0  0
  6  7  1  0  0  0  0
  2  4  1  0  0  0  0
 31 37  1  0  0  0  0
 35 39  2  0  0  0  0
 33 38  1  0  0  0  0
  2 40  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT002391

> <DATABASE_NAME>
drugbank

> <SMILES>
C(CC1=CC=CC=C1)NCC1=CC=CC=C1.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H18N2O4S.C15H17N/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;1-3-7-14(8-4-1)11-12-16-13-15-9-5-2-6-10-15/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);1-10,16H,11-13H2/t11-,12+,14-;/m1./s1

> <INCHI_KEY>
JAQPGQYDZJZOIN-LQDWTQKMSA-N

> <FORMULA>
C31H35N3O4S

> <MOLECULAR_WEIGHT>
545.7

> <EXACT_MASS>
545.234827793

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
33.49733978251356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.92

> <JCHEM_LOGP>
1.0806779529999997

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.119397282151532

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.529281016771107

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7642193970852755

> <JCHEM_POLAR_SURFACE_AREA>
86.71000000000001

> <JCHEM_REFRACTIVITY>
84.52780000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benethamine; penicillin G

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002391

> <NAME>
Benethamine penicillin

> <DRUG_DRUGBANK_ID>
DB01053

> <DRUG_NAME>
Benzylpenicillin

> <CAS_NUMBER>
751-84-8

> <UNII>
O3S7RWT8R5

$$$$