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
> <DATABASE_ID>
DB00415

> <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)=O

> <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>
AVKUERGKIZMTKX-NJBDSQKTSA-N

> <FORMULA>
C16H19N3O4S

> <MOLECULAR_WEIGHT>
349.405

> <EXACT_MASS>
349.109626801

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.3710878351643564

> <JCHEM_AVERAGE_POLARIZABILITY>
34.5412063250235

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(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

> <ALOGPS_LOGP>
0.88

> <JCHEM_LOGP>
-2.004518288483447

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.966007105938228

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2380364816431166

> <JCHEM_PKA_STRONGEST_BASIC>
7.228535933882153

> <JCHEM_POLAR_SURFACE_AREA>
112.72999999999999

> <JCHEM_REFRACTIVITY>
87.52350000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00415

> <SECONDARY_ACCESSION_NUMBERS>
APRD00320

> <DRUG_GROUPS>
approved; vet_approved

> <GENERIC_NAME>
Ampicillin

> <SYNONYMS>
ABPC; Aminobenzylpenicillin; Ampicilina; Ampicillin; Ampicillin (anhydrous); Ampicillin acid; Ampicillin anhydrous; Ampicillin, anhydrous; Ampicilline; Ampicillinum; Anhydrous ampicillin; AP; D-(−)-6-(α-aminophenylacetamido)penicillanic acid; D-(−)-ampicillin

> <PRODUCTS>
AMPICILLIN and SULBACTAM; Ampicillin; Ampicillin Sodium; Ampicillin Sodium and Sulbactam Sodium; Ampicillin Sodium for Injection BP; Ampicillin Sodium for Injection, BP; Ampicillin Sodium for Injection, USP; Ampicillin Trihydrate; Ampicillin and Sulbactam; Ampicillin for Injection; Ampicillin for Injection, USP; Ampicillin sodium; Ampicin Inj 125mg/vial; Ampicin Inj 1gm; Ampicin Inj 2000mg; Ampicin Inj 500mg; Ampicin for Injection 250mg; Apo Ampi Capsules 250mg; Apo Ampi Capsules 500mg; Apo Ampi Liq 125mg/5ml; Apo Ampi Liq 250mg/5ml; Jaa Amp Tab 125mg; Novo-ampicillin Pws 500mg/5ml; Novo-ampicillin Sus 125mg/5ml; Novo-ampicillin Sus 250mg/5ml; Nu-ampi Capsules 250mg; Nu-ampi Capsules 500mg; Nu-ampi Sus 125mg/5ml; Nu-ampi Suspension 250mg/5ml; Penbritin Cap 250mg; Penbritin Cap 500mg; Penbritin Inj 1000mg; Penbritin Inj 2000mg; Penbritin Inj 250mg; Penbritin Inj 500mg; Penbritin Pws 250mg/5ml; Penbritin-1000 Pws 1000mg/vial; Penbritin-125 Pws 125mg/vial; Penbritin-250 Pws Im/iv 250mg/vial; Pro Ampi 250 Cap 250mg; Pro Ampi 500 Cap 500mg; Pro Biosan Kit; Sterile Ampicillin Sodium 250mg USP; Taro-ampicillin Cap 250mg; Taro-ampicillin Cap 500mg; Teva-ampicillin; Unasyn

> <INTERNATIONAL_BRANDS>
Austrapen; Binotal; Penbritin; Principen; Redicilin; Semicillin; Tokiocillin; Ultrabion; Viccillin

> <SALTS>
Ampicillin sodium; Ampicillin trihydrate

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