Mrv1572011171512302D          

 41 43  0  0  0  0            999 V2000
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   -4.6119    0.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2360    1.0609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7972    0.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9627   -0.1404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3681   -0.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3681    0.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0652    0.2665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3439   -1.3952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0561   -0.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3591    1.5695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB09320

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN(CC)CCOC(=O)C1=CC=C(N)C=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.C13H20N2O2/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;1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);5-8H,3-4,9-10,14H2,1-2H3/t11-,12+,14-;/m1./s1

> <INCHI_KEY>
WHRVRSCEWKLAHX-LQDWTQKMSA-N

> <FORMULA>
C29H38N4O6S

> <MOLECULAR_WEIGHT>
570.71

> <EXACT_MASS>
570.251206134

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
33.49733985308615

> <JCHEM_BIOAVAILABILITY>
0

> <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; 2-(diethylamino)ethyl 4-aminobenzoate

> <ALOGPS_LOGP>
1.92

> <JCHEM_LOGP>
1.0806779529999997

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <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>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
penicillin G; procaine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09320

> <DRUG_GROUPS>
approved; vet_approved

> <GENERIC_NAME>
Procaine benzylpenicillin

> <SYNONYMS>
Bencilpenicilina procaína; Penicillin G procaine

> <PRODUCTS>
Ayercillin Suspension; Bicillin A-P Injection Pws; Bicillin C-R 900/300; Bicillin CR; Penicillin G Procaine

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