Mrv1572004221605392D          

 36 38  0  0  1  0            999 V2000
   -1.4563   -0.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2355    1.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6480    0.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6457    1.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8384    2.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0273   -1.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9447    0.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7418   -1.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6871   -1.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3400   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6821   -1.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1730    0.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9980   -0.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4790    0.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8716   -1.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8852    0.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1707   -1.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7605    0.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1730   -0.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8956   -0.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8852   -1.0283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0987   -0.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9980    0.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4105    0.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2655    0.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4686    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0833   -1.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4563   -1.0283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4016   -1.0283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9603   -2.3088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4105    1.6615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2355    0.2326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8488    1.5187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2551    1.9457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6516    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2307   -0.5261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 18  7  1  0  0  0  0
 18 12  2  0  0  0  0
 19 13  2  0  0  0  0
 19 15  1  0  0  0  0
 19 18  1  0  0  0  0
 20 11  1  0  0  0  0
 20 14  2  0  0  0  0
 21 11  1  0  0  0  0
 21 17  1  1  0  0  0
 22 16  2  0  0  0  0
 22 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 12  1  0  0  0  0
 24 13  1  0  0  0  0
 24 23  2  0  0  0  0
 25 14  1  0  0  0  0
 26 16  1  0  0  0  0
 26 25  2  0  0  0  0
 27 15  1  0  0  0  0
 28  1  1  0  0  0  0
 28  8  1  0  0  0  0
 28 17  1  0  0  0  0
 29  9  1  0  0  0  0
 29 10  1  0  0  0  0
 29 27  1  0  0  0  0
 30 27  2  0  0  0  0
 31  2  1  0  0  0  0
 31 23  1  0  0  0  0
 32  3  1  0  0  0  0
 32 24  1  0  0  0  0
 33  4  1  0  0  0  0
 33 25  1  0  0  0  0
 34  5  1  0  0  0  0
 34 26  1  0  0  0  0
 21 36  1  6  0  0  0
M  END
> <DATABASE_ID>
DBSALT001237

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.[H][C@]1(CN(C)CCCN2CCC3=CC(OC)=C(OC)C=C3CC2=O)CC2=CC(OC)=C(OC)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C27H36N2O5.ClH/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;1H/t21-;/m1./s1

> <INCHI_KEY>
HLUKNZUABFFNQS-ZMBIFBSDSA-N

> <FORMULA>
C27H37ClN2O5

> <MOLECULAR_WEIGHT>
505.05

> <EXACT_MASS>
504.2391

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
54.34052211493154

> <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 hydrochloride

> <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>
0

> <ALOGPS_SOLUBILITY>
2.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ivabradine hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001237

> <NAME>
Ivabradine hydrochloride

> <DRUG_DRUGBANK_ID>
DB09083

> <DRUG_NAME>
Ivabradine

> <CAS_NUMBER>
148849-67-6

> <UNII>
TP19837BZK

$$$$