Mrv1652312041821292D          

 26 28  0  0  0  0            999 V2000
10011.579010011.3333    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10011.579010010.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.995110009.9254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10010.863510011.7459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10010.149010011.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.434310011.7459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10009.434310012.5710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10006.573910010.0955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10010.149010010.5092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10012.404110012.1585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10008.005010011.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.290610011.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.290610010.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.005010010.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.719510010.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.719510011.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.188710011.5887    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
10012.404110011.3336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10012.404110010.5088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10013.188710010.2538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10013.673610010.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.306110010.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.306910011.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.443710009.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.891710008.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10014.250510009.2977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  1  0  0  0
  2  3  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  1  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 13  8  1  0  0  0  0
  6 16  1  0  0  0  0
  2  1  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 18  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 17 21  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  6  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 18 10  1  6  0  0  0
 18  1  1  0  0  0  0
  2 19  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063637

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1

> <INCHI_KEY>
LSQZJLSUYDQPKJ-NJBDSQKTSA-N

> <FORMULA>
C16H19N3O5S

> <MOLECULAR_WEIGHT>
365.404

> <EXACT_MASS>
365.104541423

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
35.51793952702992

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.75

> <JCHEM_LOGP>
-2.30806990991309

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.478061495336634

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2314435491785125

> <JCHEM_PKA_STRONGEST_BASIC>
7.221617864505141

> <JCHEM_POLAR_SURFACE_AREA>
132.96

> <JCHEM_REFRACTIVITY>
89.50440000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amoxicillin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063637

> <GENERIC_NAME>
Amoxicillin

$$$$