Mrv1652310211602202D          

 44 50  0  0  0  0            999 V2000
    0.5033  -16.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050  -15.8712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4819  -15.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3430  -15.1753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837  -14.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7028  -14.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8622  -13.5344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1416  -13.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369  -13.6938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2789  -13.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6914  -12.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3900  -12.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9948  -11.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8112  -10.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0229  -10.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5819  -11.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3983  -11.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0800  -12.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944  -11.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944  -11.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5089  -10.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2234  -11.0725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2234  -11.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5089  -12.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9379  -10.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9379   -9.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6523   -9.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6523   -8.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3668   -8.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0813   -8.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0813   -9.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3668   -9.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7957   -8.1850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7957   -7.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5102   -6.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5102   -6.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2247   -5.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9392   -6.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6536   -5.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3681   -6.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3681   -6.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6536   -7.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9392   -6.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2247   -7.3600    0.0000 N   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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  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  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 38 43  1  0  0  0  0
 43 44  2  0  0  0  0
 35 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12799

> <DATABASE_NAME>
drugbank

> <SMILES>
COC(=O)C1=CN=C2N1CCC1=CC=CC=C1C2=C1CCN(CCC2=CC=C(OCC3=CC=C4C=CC=CC4=N3)C=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C37H36N4O3/c1-43-37(42)34-24-38-36-35(32-8-4-2-6-27(32)19-23-41(34)36)29-17-21-40(22-18-29)20-16-26-10-14-31(15-11-26)44-25-30-13-12-28-7-3-5-9-33(28)39-30/h2-15,24H,16-23,25H2,1H3

> <INCHI_KEY>
TULGGJGJQXESOO-UHFFFAOYSA-N

> <FORMULA>
C37H36N4O3

> <MOLECULAR_WEIGHT>
584.72

> <EXACT_MASS>
584.278741035

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
67.98924786388315

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-[1-(2-{4-[(quinolin-2-yl)methoxy]phenyl}ethyl)piperidin-4-ylidene]-4,7-diazatricyclo[8.4.0.0^{3,7}]tetradeca-1(14),3,5,10,12-pentaene-6-carboxylate

> <ALOGPS_LOGP>
6.11

> <JCHEM_LOGP>
6.281426671333334

> <ALOGPS_LOGS>
-6.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.11043946566361

> <JCHEM_POLAR_SURFACE_AREA>
69.48

> <JCHEM_REFRACTIVITY>
182.16099999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.53e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-(1-{2-[4-(quinolin-2-ylmethoxy)phenyl]ethyl}piperidin-4-ylidene)-4,7-diazatricyclo[8.4.0.0^{3,7}]tetradeca-1(14),3,5,10,12-pentaene-6-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12799

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Laniquidar

> <SYNONYMS>
Laniquidar

$$$$