1602
  Mrv0541 02231215352D          

 33 35  0  0  1  0            999 V2000
    7.6202    2.5306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4215    0.8626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3231   -0.2020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6820    0.2396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4090    1.8553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0259   -1.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7288   -2.9975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0879   -2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8355    1.4506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4215    2.8637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2572    4.0328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8355    2.2756    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1050    1.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6202    1.1957    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0037    2.2791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0037    1.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7725    2.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7725    1.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8751    0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6242    2.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    3.2363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5780   -0.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2447    3.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3849   -1.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0295    2.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6625    3.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2322    2.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8652    3.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2809   -2.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9838   -3.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4317   -4.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7336    2.9278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 16  2  0  0  0  0
  3 19  1  0  0  0  0
  3 22  1  0  0  0  0
  4 19  2  0  0  0  0
  5 20  2  0  0  0  0
  6 22  1  0  0  0  0
  6 29  1  0  0  0  0
  7 29  1  0  0  0  0
  7 31  1  0  0  0  0
  8 29  2  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
 15 10  1  1  0  0  0
 10 20  1  0  0  0  0
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 12 15  1  0  0  0  0
 12 33  1  6  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  6  0  0  0
 15 16  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 30  2  0  0  0  0
 28 30  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01602

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(=O)OC(C)OC(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C21H27N3O7S/c1-5-29-20(28)31-11(2)30-19(27)15-21(3,4)32-18-14(17(26)24(15)18)23-16(25)13(22)12-9-7-6-8-10-12/h6-11,13-15,18H,5,22H2,1-4H3,(H,23,25)/t11?,13-,14-,15+,18-/m1/s1

> <INCHI_KEY>
PFOLLRNADZZWEX-FFGRCDKISA-N

> <FORMULA>
C21H27N3O7S

> <MOLECULAR_WEIGHT>
465.52

> <EXACT_MASS>
465.156970923

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6285510449561177

> <JCHEM_AVERAGE_POLARIZABILITY>
46.79998604178628

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(ethoxycarbonyl)oxy]ethyl (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>
1.17

> <JCHEM_LOGP>
1.471288066666666

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.34887234789327

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.720091873644131

> <JCHEM_PKA_STRONGEST_BASIC>
7.22847692778463

> <JCHEM_POLAR_SURFACE_AREA>
137.26

> <JCHEM_REFRACTIVITY>
113.76040000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01602

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Bacampicillin

> <SYNONYMS>
1-[(ethoxycarbonyl)oxy]ethyl (2S,5R,6R)-6-{[(2R)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate; 1'-ethoxycarbonyloxyethyl-(6-D-α-aminophenylacetamido)penicillanate; Bacampicilina; Bacampicillin; Bacampicilline; Bacampicillinum

> <PRODUCTS>
Penglobe Tab 400 mg; Penglobe Tab 800 mg

> <INTERNATIONAL_BRANDS>
Ambaxin; BacaciI; Bamaxin; Penglobe; Spectrobid

> <SALTS>
Bacampicillin hydrochloride

$$$$