Mrv1902 03031915312D          

 52 55  0  0  0  0            999 V2000
    1.7661    2.2365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9095    2.6490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3370    2.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3384    2.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6240    2.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0516    2.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1950    2.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4805    2.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3771    2.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3370    1.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0529    2.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3384    3.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916    2.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7674    2.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0529    3.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3771    0.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916    1.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7674    3.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4764    2.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4764    3.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1841    3.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1841    2.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3592    3.2626    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5744    2.1828    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3195    1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0895    2.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3592    2.4377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7674    1.8544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8715    0.7850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5126    1.2265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7375    4.3264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9672    4.0760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5744    3.5176    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4881    4.0776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7596    2.0536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8247   -2.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8247   -1.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5324   -1.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5324   -2.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7075   -1.8488    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9227   -2.9286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6678   -3.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4378   -2.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7075   -2.6738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1157   -3.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2198   -4.3264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8609   -3.8849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0858   -0.7851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -1.0355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9227   -1.5937    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8364   -1.0339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1079   -3.0578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  7  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  2  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  1  1  0  0  0  0
  9  3  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  2  0  0  0  0
 12  4  1  0  0  0  0
 13  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  2  0  0  0  0
 16 10  2  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 17 13  2  0  0  0  0
 18 14  2  0  0  0  0
 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
 24 25  1  6  0  0  0
 26 19  1  0  0  0  0
 26 20  1  0  0  0  0
 26 24  1  0  0  0  0
 27 22  1  0  0  0  0
 27 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28 22  2  0  0  0  0
 29 25  2  0  0  0  0
 30 25  1  0  0  0  0
 33 23  1  0  0  0  0
 33 26  1  0  0  0  0
 33 31  2  0  0  0  0
 33 32  2  0  0  0  0
 23 34  1  6  0  0  0
 24 35  1  1  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 41 42  1  6  0  0  0
 43 36  1  0  0  0  0
 43 37  1  0  0  0  0
 43 41  1  0  0  0  0
 44 39  1  0  0  0  0
 44 40  1  0  0  0  0
 44 41  1  0  0  0  0
 45 39  2  0  0  0  0
 46 42  2  0  0  0  0
 47 42  1  0  0  0  0
 50 40  1  0  0  0  0
 50 43  1  0  0  0  0
 50 48  2  0  0  0  0
 50 49  2  0  0  0  0
 40 51  1  6  0  0  0
 41 52  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT002843

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC(=O)N1[C@@]([H])(C(O)=O)C(C)(C)S2(=O)=O.[H][C@@]12CC(=O)N1[C@@]([H])(C(O)=O)C(C)(C)S2(=O)=O.C(CNCC1=CC=CC=C1)NCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H20N2.2C8H11NO5S/c1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16;2*1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h1-10,17-18H,11-14H2;2*5-6H,3H2,1-2H3,(H,11,12)/t;2*5-,6+/m.11/s1

> <INCHI_KEY>
YSEPFTSCLHUBNH-HFKSPEPWSA-N

> <FORMULA>
C32H42N4O10S2

> <MOLECULAR_WEIGHT>
706.83

> <EXACT_MASS>
706.234235916

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
29.151332573641447

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis((2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid); benzyl[2-(benzylamino)ethyl]amine

> <ALOGPS_LOGP>
-0.92

> <JCHEM_LOGP>
2.891664348

> <ALOGPS_LOGS>
-0.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.952556591495235

> <JCHEM_POLAR_SURFACE_AREA>
24.06

> <JCHEM_REFRACTIVITY>
76.64300000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.85e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vilanterol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002843

> <NAME>
Sulbactam benzathine

> <DRUG_DRUGBANK_ID>
DB09324

> <DRUG_NAME>
Sulbactam

> <CAS_NUMBER>
83031-43-0

> <UNII>
49MU89FVBV

$$$$