Mrv1572009151520392D          

 34 37  0  0  1  0            999 V2000
   31.7410  -19.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7410  -18.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0397  -18.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2972  -18.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2972  -19.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0397  -19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4721  -18.5624    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   29.4721  -19.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4423  -19.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.4423  -18.1499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8121  -18.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1109  -18.4799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.4096  -18.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1109  -19.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1436  -18.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1436  -19.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7083  -18.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0070  -18.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3057  -18.4799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4907  -18.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1507  -17.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9345  -17.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4907  -18.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9345  -19.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1507  -19.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4547  -17.0970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7762  -17.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0617  -18.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0617  -18.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7762  -19.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3362  -17.6484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6259  -18.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3362  -19.3115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6259  -18.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  7 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 10 15  1  0  0  0  0
  9 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 22 19  1  0  0  0  0
 20 23  1  0  0  0  0
 19 24  1  0  0  0  0
 21 22  1  0  0  0  0
 23 25  1  0  0  0  0
 20 21  1  0  0  0  0
 24 25  1  0  0  0  0
 22 26  2  0  0  0  0
 20 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 23 30  2  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09083

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(OC)C=C2[C@@H](CN(C)CCCN3CCC4=CC(OC)=C(OC)C=C4CC3=O)CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H36N2O5/c1-28(17-21-11-20-14-25(33-4)26(34-5)16-22(20)21)8-6-9-29-10-7-18-12-23(31-2)24(32-3)13-19(18)15-27(29)30/h12-14,16,21H,6-11,15,17H2,1-5H3/t21-/m1/s1

> <INCHI_KEY>
ACRHBAYQBXXRTO-OAQYLSRUSA-N

> <FORMULA>
C27H36N2O5

> <MOLECULAR_WEIGHT>
468.594

> <EXACT_MASS>
468.262422267

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
54.557533241178454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[3-({[(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl]methyl}(methyl)amino)propyl]-7,8-dimethoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-2-one

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
2.7224452983333336

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.367331557642714

> <JCHEM_POLAR_SURFACE_AREA>
60.47000000000001

> <JCHEM_REFRACTIVITY>
133.50529999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ivabradine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09083

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ivabradine

> <SYNONYMS>
3-[3-({[(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl]methyl}(methyl)amino)propyl]-7,8-dimethoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-2-one; Ivabradin; Ivabradina; Ivabradine; Ivabradinum

> <PRODUCTS>
Corlanor; Corlentor; Ivabradine Accord; Ivabradine Anpharm; Ivabradine Jensonr; Ivabradine Zentiva; Lancora; Procoralan

> <INTERNATIONAL_BRANDS>
Bradia; Ivabid

> <SALTS>
Ivabradine hydrochloride; Ivabradine oxalate

$$$$