415
  Mrv0541 02231214402D          

 25 27  0  0  1  0            999 V2000
    7.6201    0.6772    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4215   -0.9907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3230   -2.0553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6819   -1.6138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4089    0.0020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8354   -0.4027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4215    1.0103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2571    2.1794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8354    0.4223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1049    0.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6201   -0.6576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0036    0.4257    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0036   -0.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7724   -0.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7724    0.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8750   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6241    0.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    1.3829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2446    1.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0295    0.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6625    1.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2322    0.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8651    1.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7335    1.0744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  1  0  0  0  0
  4 16  2  0  0  0  0
  5 17  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
 12  7  1  1  0  0  0
  7 17  1  0  0  0  0
 18  8  1  1  0  0  0
  9 12  1  0  0  0  0
  9 25  1  6  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  6  0  0  0
 12 13  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00415

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ampicillin

> <SYNONYMS>
Aminobenzylpenicillin; Ampicilina [INN-Spanish]; Ampicillin [Usan:Ban:Inn:Jan]; Ampicillin Acid; Ampicillin Anhydrate; Ampicillin Anhydrous; Ampicillin Base; Ampicillin Sodium; Ampicillin Trihydrate; Ampicillina [Dcit]; Ampicilline; Ampicilline [INN-French]; Ampicillinum [INN-Latin]; Anhydrous Ampicillin; Bayer 5427; D-Ampicillin

> <BRANDS>
AB-PC; Ab-Pc Sol; Acillin; Adobacillin; Alpen; Amblosin; Amcill; Amfipen; Amfipen V; Amipenix S; Ampen; Ampi-Bol; Ampi-Co; Ampi-Tab; Ampichel; Ampicil; Ampicillin A; Ampicin; Ampifarm; Ampikel; Ampimed; Ampipenin; Ampipenin, Nt3; Ampiscel; Ampisyn; Ampivax; Ampivet; Amplacilina; Amplin; Amplipenyl; Amplisom; Amplital; Ampy-Penyl; Austrapen; Binotal; Bonapicillin; Britacil; Campicillin; Cimex; Copharcilin; D-Cillin; Delcillin; Deripen; Divercillin; Doktacillin; Duphacillin; Grampenil; Guicitrina; Guicitrine; Lifeampil; Morepen; Norobrittin; Novo-Ampicillin; Nuvapen; Olin Kid; Omnipen; Omnipen-N; Orbicilina; Pen A; Pen a Oral; Pen Ampil; Penbristol; Penbritin; Penbritin Paediatric; Penbritin Syrup; Penbritin-S; Penbrock; Penicline; Penimic; Pensyn; Pentrex; Pentrexl; Pentrexyl; Pfizerpen A; Polycillin; Ponecil; Princillin; Principen; Qidamp; Racenacillin; Ro-Ampen; Rosampline; Roscillin; Semicillin; Servicillin; Sumipanto; Supen; Synpenin; Texcillin; Tokiocillin; Tolomol; Totacillin; Totalciclina; Totapen; Trifacilina; Ultrabion; Ultrabron; Vampen; Viccillin; Viccillin S; Wypicil

> <CHEMICAL_FORMULA>
C16H19N3O4S

> <MOLECULAR_WEIGHT>
349.405

> <EXACT_MASS>
349.109626801

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1

> <INCHI_KEY>
InChIKey=AVKUERGKIZMTKX-NJBDSQKTSA-N

> <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)=O

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_ACIDIC_PKA>
11.97

> <ALOGPS_LOGP>
0.88

> <JCHEM_LOGP>
-2

> <ALOGPS_LOGS>
-2.8

> <JCHEM_POLARIZABILITY>
34.54

> <JCHEM_POLAR_SURFACE_AREA>
112.73

> <JCHEM_REFRACTIVITY>
87.52

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
6.05e-01 g/l

$$$$