Mrv1909 08212003342D          

 40 42  0  0  0  0            999 V2000
   -2.8984   -1.2370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2581   -0.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0719   -0.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7241   -0.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7241   -1.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0719   -2.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2581   -1.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4450   -2.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1662   -1.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1662   -0.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4450   -0.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7402    0.1117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8871   -0.4346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6111   -0.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8871   -2.0364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6111   -1.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0635   -1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6493   -1.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8145   -1.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3970   -1.2370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8145   -0.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4346   -1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4414    0.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0308    1.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8358    0.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0514    0.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4621   -0.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6571   -0.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8521   -0.5419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6363    0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8565   -0.1844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4459    0.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4252    1.3641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2095    2.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4524   -1.2740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1719   -0.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8915   -1.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6111   -0.8585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1719   -0.0277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8915   -2.1050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  4 11  2  0  0  0  0
  5  8  2  0  0  0  0
  2 12  2  0  0  0  0
 13 14  1  0  0  0  0
 10 13  1  0  0  0  0
 15 16  1  0  0  0  0
  9 15  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 23 30  1  0  0  0  0
 23 28  1  0  0  0  0
 31 32  1  0  0  0  0
 26 31  1  0  0  0  0
 33 34  1  0  0  0  0
 25 33  1  0  0  0  0
 29 22  1  1  0  0  0
 20 22  1  0  0  0  0
 19 20  1  0  0  0  0
  1 17  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  2  0  0  0  0
 37 40  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002999

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H36N2O5.C2H2O4/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;3-1(4)2(5)6/h12-14,16,21H,6-11,15,17H2,1-5H3;(H,3,4)(H,5,6)/t21-;/m1./s1

> <INCHI_KEY>
BOHZBFAHOBOJOS-ZMBIFBSDSA-N

> <FORMULA>
C29H38N2O9

> <MOLECULAR_WEIGHT>
558.628

> <EXACT_MASS>
558.257730812

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9957262595709272

> <JCHEM_AVERAGE_POLARIZABILITY>
54.50884588543944

> <JCHEM_BIOAVAILABILITY>
0

> <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; oxalic acid

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
2.7224452983333336

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
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>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002999

> <NAME>
Ivabradine oxalate

> <DRUG_DRUGBANK_ID>
DB09083

> <DRUG_NAME>
Ivabradine

> <CAS_NUMBER>
1086026-42-7

> <UNII>
K6SGA5L3AB

$$$$