
 CHEMBL88196

 57 61  0  0  0  0  0  0  0  0999 V2000
    4.1181   -1.7141    2.6736 C   0  0  0  0  0
    3.1699   -0.9077    1.7983 C   0  0  0  0  0
    1.7810   -0.6968    2.4251 C   0  0  0  0  0
    0.8618    0.0996    1.4636 C   0  0  0  0  0
    0.0925    1.1527    2.1763 N   0  0  0  0  0
   -0.6218    0.5033    3.3032 C   0  0  0  0  0
    0.3515   -0.0486    4.3532 C   0  0  0  0  0
    1.7848    0.0150    3.7977 C   0  0  0  0  0
    2.1202    1.5034    3.6163 C   0  0  0  0  0
    1.0783    2.1727    2.6915 C   0  0  0  0  0
    0.3290    3.4141    3.2835 C   0  0  0  0  0
    1.2276    4.5199    3.8102 C   0  0  0  0  0
    1.7613    5.4591    2.9116 C   0  0  0  0  0
    2.6031    6.4561    3.3816 C   0  0  0  0  0
    2.9701    6.5324    4.6822 N   0  0  0  0  0
    2.4701    5.6469    5.5546 C   0  0  0  0  0
    1.5681    4.6266    5.1870 C   0  0  0  0  0
    1.0787    3.7749    6.2100 C   0  0  0  0  0
    1.4936    3.8845    7.5374 C   0  0  0  0  0
    2.4025    4.8763    7.8709 C   0  0  0  0  0
    2.8694    5.7466    6.8798 C   0  0  0  0  0
    0.9441    2.9633    8.3831 O   0  0  0  0  0
    1.3483    3.0157    9.7441 C   0  0  0  0  0
    3.1413    7.4976    2.4977 C   0  0  0  0  0
    4.0049    8.4703    2.9764 C   0  0  0  0  0
    4.4909    9.5913    1.7792 S   0  0  0  0  0
    3.5485    8.8064    0.5922 C   0  0  0  0  0
    2.8824    7.7123    1.1009 C   0  0  0  0  0
   -0.5123    3.9456    2.2421 O   0  0  0  0  0
    5.0282   -1.9572    2.1157 H   0  0  0  0  0
    3.6574   -2.6531    2.9961 H   0  0  0  0  0
    4.4192   -1.1507    3.5617 H   0  0  0  0  0
    3.0441   -1.4413    0.8475 H   0  0  0  0  0
    3.6378    0.0527    1.5543 H   0  0  0  0  0
    1.3376   -1.6925    2.5701 H   0  0  0  0  0
    0.1614   -0.5916    0.9774 H   0  0  0  0  0
    1.4303    0.5569    0.6440 H   0  0  0  0  0
   -1.2496   -0.3098    2.9160 H   0  0  0  0  0
   -1.3275    1.1986    3.7708 H   0  0  0  0  0
    0.2815    0.5349    5.2792 H   0  0  0  0  0
    0.0854   -1.0823    4.6039 H   0  0  0  0  0
    2.4746   -0.4540    4.5056 H   0  0  0  0  0
    2.1624    1.9688    4.6009 H   0  0  0  0  0
    3.1212    1.6134    3.1832 H   0  0  0  0  0
    1.6166    2.5490    1.8085 H   0  0  0  0  0
   -0.3694    3.1139    4.0663 H   0  0  0  0  0
    1.4902    5.4056    1.8620 H   0  0  0  0  0
    0.3647    2.9867    5.9884 H   0  0  0  0  0
    2.7663    5.0090    8.8848 H   0  0  0  0  0
    3.5758    6.5276    7.1533 H   0  0  0  0  0
    0.8205    2.2194   10.2791 H   0  0  0  0  0
    1.0671    3.9695   10.2034 H   0  0  0  0  0
    2.4230    2.8289    9.8437 H   0  0  0  0  0
    4.3777    8.5825    3.9862 H   0  0  0  0  0
    3.5237    9.1857   -0.4199 H   0  0  0  0  0
    2.2314    7.1017    0.4883 H   0  0  0  0  0
   -0.8650    3.1508    1.7917 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 10 45  1  0  0  0
 11 29  1  0  0  0
 11 12  1  0  0  0
 11 46  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 47  1  0  0  0
 14 15  2  0  0  0
 14 24  1  0  0  0
 15 16  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 48  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 49  1  0  0  0
 21 50  1  0  0  0
 22 23  1  0  0  0
 23 51  1  0  0  0
 23 52  1  0  0  0
 23 53  1  0  0  0
 24 25  2  0  0  0
 24 28  1  0  0  0
 25 26  1  0  0  0
 25 54  1  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 27 55  1  0  0  0
 28 56  1  0  0  0
 29 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL88196

>  <PubChem CID>
44323339

>  <Formula>
C24H28N2O2S

>  <Molecular Weight>
408.560000

>  <IUPAC Name>
(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxy-2-thiophen-3-ylquinolin-4-yl)methanol

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC1CN2CCC1CC2C(C3=CC(=NC4=C3C=C(C=C4)OC)C5=CSC=C5)O

>  <Isomeric SMILES>
CCC1CN2CCC1CC2[C@@H](C3=CC(=NC4=C3C=C(C=C4)OC)C5=CSC=C5)O

>  <InChI Std. ID>
InChI=1S/C24H28N2O2S/c1-3-15-13-26-8-6-16(15)10-23(26)24(27)20-12-22(17-7-9-29-14-17)25-21-5-4-18(28-2)11-19(20)21/h4-5,7,9,11-12,14-16,23-24,27H,3,6,8,10,13H2,1-2H3/t15?,16?,23?,24-/m1/s1

>  <InChI Key>
CCUUAAWNWMSJJT-SIDSPFLZSA-N

