1408
  Mrv0541 02231215282D          

 26 26  0  0  1  0            999 V2000
    3.7935    1.4991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.3885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.3885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.6260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.6260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.3241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.6260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -2.6260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3495    2.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5245    3.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    3.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -3.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 18  1  0  0  0  0
  2 21  1  0  0  0  0
  3 19  1  0  0  0  0
  3 22  1  0  0  0  0
  4 21  2  0  0  0  0
  5 22  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 22  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01408

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H29N3O5/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

> <INCHI_KEY>
ANZXOIAKUNOVQU-UHFFFAOYSA-N

> <FORMULA>
C18H29N3O5

> <MOLECULAR_WEIGHT>
367.44

> <EXACT_MASS>
367.210721053

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9970072088487023

> <JCHEM_AVERAGE_POLARIZABILITY>
40.76978432223504

> <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

> <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>
91.33999999999999

> <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>
DB01408

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Bambuterol

> <SYNONYMS>
(±)-5-(2-(tert-butylamino)-1-hydroxyethyl)-m-phenylene bis(dimethylcarbamate); Bambuterol; bambutérol; Bambuterolum

> <INTERNATIONAL_BRANDS>
Bambec; Oxeol

> <SALTS>
Bambuterol hydrochloride

$$$$