Mrv0541 08221313372D          

 27 26  0  0  0  0            999 V2000
   -2.0335    3.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7315    2.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9065    3.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6823   -0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9678   -1.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7480   -1.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0335   -3.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8244    0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6046    0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1099   -1.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6046    1.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1099    0.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8244   -0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6046   -0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1099    1.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2533   -0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3190   -1.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3190    3.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6046    2.6019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9678   -1.1106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0335   -2.3481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8244    1.7769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2533    0.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6046   -2.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5389   -1.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3190   -1.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9216    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13  8  1  0  0  0  0
 13 10  2  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 18  3  1  0  0  0  0
 19 11  1  0  0  0  0
 19 18  1  0  0  0  0
 20  4  1  0  0  0  0
 20  5  1  0  0  0  0
 20 16  1  0  0  0  0
 21  6  1  0  0  0  0
 21  7  1  0  0  0  0
 21 17  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  2  0  0  0  0
 24 17  2  0  0  0  0
 25 13  1  0  0  0  0
 25 16  1  0  0  0  0
 26 14  1  0  0  0  0
 26 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000797

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CN(C)C(=O)OC1=CC(=CC(OC(=O)N(C)C)=C1)C(O)CNC(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C18H29N3O5.ClH/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7;/h8-10,15,19,22H,11H2,1-7H3;1H

> <INCHI_KEY>
LBARATORRVNNQM-UHFFFAOYSA-N

> <FORMULA>
C18H30ClN3O5

> <MOLECULAR_WEIGHT>
403.901

> <EXACT_MASS>
403.187398792

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9970072088487023

> <JCHEM_AVERAGE_POLARIZABILITY>
39.99456281995331

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[2-(tert-butylamino)-1-hydroxyethyl]-5-[(dimethylcarbamoyl)oxy]phenyl N,N-dimethylcarbamate hydrochloride

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
1.3973544953333334

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.909501783442677

> <JCHEM_PKA_STRONGEST_BASIC>
9.522639831000232

> <JCHEM_POLAR_SURFACE_AREA>
91.34

> <JCHEM_REFRACTIVITY>
98.2791

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000797

> <NAME>
Bambuterol hydrochloride

> <DRUG_DRUGBANK_ID>
DB01408

> <DRUG_NAME>
Bambuterol

> <CAS_NUMBER>
81732-46-9

> <UNII>
786Q84QZ3F

$$$$