Mrv1572004221607042D          

 37 39  0  0  1  0            999 V2000
    2.9218   -1.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3691   -0.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3691    0.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6512    4.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4481    4.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0678    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6616    3.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2813    3.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5879   -2.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0080   -2.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0782    2.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3949   -2.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2917    2.1253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3385    0.1617    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2711   -0.9183    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7084    1.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3385   -0.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5135    0.1617    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5260   -1.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5509   -3.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7560   -0.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0886    1.9118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9219    0.7450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5135   -0.6633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9115    1.7555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9219   -1.2467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0260   -2.3160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1030   -4.1111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3330   -1.8744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7225   -2.6910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7305   -3.5842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2711    0.4166    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1065    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4949    2.3388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1007   -0.1540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0859   -1.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6426    0.9765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  1  1  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13 11  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 14  1  0  0  0  0
 15 19  1  6  0  0  0
 21  2  1  0  0  0  0
 21  3  1  0  0  0  0
 21 15  1  0  0  0  0
 13 22  1  1  0  0  0
 14 23  1  1  0  0  0
 23 16  2  0  0  0  0
 24 15  1  0  0  0  0
 24 17  1  0  0  0  0
 24 18  1  0  0  0  0
 16 25  1  4  0  0  0
 26 17  2  0  0  0  0
 27 19  2  0  0  0  0
 28 20  2  0  0  0  0
 29  9  1  0  0  0  0
 29 19  1  0  0  0  0
 30 10  1  0  0  0  0
 30 20  1  0  0  0  0
 31 12  1  0  0  0  0
 31 20  1  0  0  0  0
 32 18  1  0  0  0  0
 32 21  1  0  0  0  0
 13 34  1  1  0  0  0
 14 35  1  6  0  0  0
 15 36  1  1  0  0  0
 18 37  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM020828

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.[H][C@](N)(C(O)=N[C@]1([H])C(=O)N2[C@]1([H])SC(C)(C)[C@]2([H])C(=O)OCC1=C(C)OC(=O)O1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H23N3O7S.ClH/c1-10-12(31-20(28)30-10)9-29-19(27)15-21(2,3)32-18-14(17(26)24(15)18)23-16(25)13(22)11-7-5-4-6-8-11;/h4-8,13-15,18H,9,22H2,1-3H3,(H,23,25);1H/t13-,14-,15+,18-;/m1./s1

> <INCHI_KEY>
FXXSETTYJSGMCR-GLCLSGQWSA-N

> <FORMULA>
C21H24ClN3O7S

> <MOLECULAR_WEIGHT>
497.95

> <EXACT_MASS>
497.102349

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
44.94008539876954

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-N-[(2S,5R,6R)-3,3-dimethyl-2-{[(5-methyl-2-oxo-2H-1,3-dioxol-4-yl)methoxy]carbonyl}-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylethanimidic acid hydrochloride

> <ALOGPS_LOGP>
1.48

> <JCHEM_LOGP>
-0.4314995195266736

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.476496591214776

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8894383994615316

> <JCHEM_PKA_STRONGEST_BASIC>
8.422687852506671

> <JCHEM_POLAR_SURFACE_AREA>
140.74999999999997

> <JCHEM_REFRACTIVITY>
114.17989999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-amino-N-[(2S,5R,6R)-3,3-dimethyl-2-{[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]carbonyl}-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylethanimidic acid hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Lenampicillin hydrochloride

> <CAS>
80734-02-7

$$$$