Mrv1718003251823052D          

 36 36  0  0  0  0            999 V2000
   -4.3771    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6626    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6626    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3771   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0916    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0916    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8047    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8047    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5192    1.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2337    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2337    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9482    1.2374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9482    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3881   -0.5834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0202    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0202    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0202    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2897    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8048    1.0799    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0085    0.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0085    0.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8048   -0.2549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8048   -1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0904   -1.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5193   -1.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5193   -2.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8048   -2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2338   -2.7298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9482   -2.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6627   -2.7298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9482   -1.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3772   -2.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0916   -2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5193   -0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8048    2.7298    0.0000 H   0  3  0  0  0  0  0  0  0  0  0  0
    2.4548    2.7298    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
 12  2  1  0  0  0  0
  3  4  2  0  0  0  0
  2  3  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  1  2  0  0  0  0
  7  8  1  0  0  0  0
  8 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
  8 14  2  0  0  0  0
 17 15  1  6  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 28  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 22 18  1  0  0  0  0
 16 22  1  0  0  0  0
 22 34  1  1  0  0  0
M  CHG  2  35   1  36  -1
M  END
> <DATABASE_ID>
DBSALT000831

> <DATABASE_NAME>
drugbank

> <SMILES>
[H+].[Cl-].[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.ClH/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);1H/t11?,13-,14-,15+,18-;/m1./s1

> <INCHI_KEY>
IWVTXAGTHUECPN-ANBBSHPLSA-N

> <FORMULA>
C21H28ClN3O7S

> <MOLECULAR_WEIGHT>
501.981

> <EXACT_MASS>
501.133648662

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
47.11705370294343

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hydrogen 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 chloride

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
1.471288066666666

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
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>
137.26000000000002

> <JCHEM_REFRACTIVITY>
113.7604

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bacampicillin hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000831

> <NAME>
Bacampicillin hydrochloride

> <DRUG_DRUGBANK_ID>
DB01602

> <DRUG_NAME>
Bacampicillin

> <CAS_NUMBER>
37661-08-8

> <UNII>
PM034U953T

$$$$