
 CHEMBL131691

 56 60  0  0  0  0  0  0  0  0999 V2000
    0.6348    1.9659    0.0090 C   0  0  0  0  0
   -0.8628    1.8083    0.3537 C   0  0  0  0  0
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    0.7687   -0.3073   -0.6939 C   0  0  0  0  0
    1.4264    0.7258    0.1409 N   0  0  0  0  0
    1.5705    0.2660    1.5352 C   0  0  0  0  0
    2.3820    1.2348    2.4077 C   0  0  0  0  0
    2.5740    0.7190    3.8420 C   0  0  0  0  0
    3.3559   -0.5683    3.9282 C   0  0  0  0  0
    4.6392   -0.7327    3.4390 C   0  0  0  0  0
    5.2360   -2.3112    3.6416 S   0  0  0  0  0
    3.7910   -2.8373    4.4086 C   0  0  0  0  0
    3.5213   -4.1340    4.8907 C   0  0  0  0  0
    2.2914   -4.3919    5.4967 C   0  0  0  0  0
    1.3480   -3.3847    5.6241 C   0  0  0  0  0
    1.6183   -2.1003    5.1407 C   0  0  0  0  0
    2.8576   -1.8008    4.5143 C   0  0  0  0  0
    3.2062    1.7456    4.6119 O   0  0  0  0  0
   -2.9382    0.5963   -0.1440 C   0  0  0  0  0
   -3.2268   -0.1063    1.1684 C   0  0  0  0  0
   -3.7694    0.4883    2.2393 C   0  0  0  0  0
   -4.1132    1.9039    2.1381 C   0  0  0  0  0
   -4.4771    2.6337    3.2747 C   0  0  0  0  0
   -4.8424    3.9737    3.1546 C   0  0  0  0  0
   -4.8652    4.5776    1.8989 C   0  0  0  0  0
   -4.5094    3.8473    0.7615 C   0  0  0  0  0
   -4.0923    2.5163    0.8699 C   0  0  0  0  0
   -3.8015    1.7730   -0.2877 N   0  0  0  0  0
    0.7195    2.3107   -1.0313 H   0  0  0  0  0
    1.0680    2.7778    0.6014 H   0  0  0  0  0
   -1.3344    2.7755    0.1475 H   0  0  0  0  0
   -0.9699    1.6156    1.4272 H   0  0  0  0  0
   -0.8371   -0.9979    0.5589 H   0  0  0  0  0
   -1.1441   -1.1891   -1.1669 H   0  0  0  0  0
    1.2872   -1.2681   -0.5833 H   0  0  0  0  0
    0.8966   -0.0266   -1.7479 H   0  0  0  0  0
    2.0964   -0.6960    1.5141 H   0  0  0  0  0
    0.6003    0.0795    2.0095 H   0  0  0  0  0
    1.8770    2.2057    2.4773 H   0  0  0  0  0
    3.3544    1.4400    1.9416 H   0  0  0  0  0
    1.5832    0.5868    4.2884 H   0  0  0  0  0
    5.2589    0.0059    2.9492 H   0  0  0  0  0
    4.2618   -4.9230    4.7944 H   0  0  0  0  0
    2.0766   -5.3886    5.8741 H   0  0  0  0  0
    0.3945   -3.5905    6.1045 H   0  0  0  0  0
    0.8623   -1.3285    5.2609 H   0  0  0  0  0
    4.1021    1.8646    4.2558 H   0  0  0  0  0
   -3.3171   -0.0853   -0.9179 H   0  0  0  0  0
   -3.0025   -1.1666    1.2189 H   0  0  0  0  0
   -3.9696   -0.0490    3.1577 H   0  0  0  0  0
   -4.4844    2.1643    4.2547 H   0  0  0  0  0
   -5.1251    4.5411    4.0374 H   0  0  0  0  0
   -5.1723    5.6156    1.8015 H   0  0  0  0  0
   -4.5566    4.3272   -0.2120 H   0  0  0  0  0
   -3.4707    2.3530   -1.0493 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 20  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  8 41  1  0  0  0
  9 19  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
 10 18  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
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 13 14  2  0  0  0
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 15 16  2  0  0  0
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 16 17  1  0  0  0
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 19 48  1  0  0  0
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 29 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL131691

>  <PubChem CID>
44354158

>  <Formula>
C24H27N3OS

>  <Molecular Weight>
405.560000

>  <IUPAC Name>
1-(1-benzothiophen-3-yl)-3-[4-(1,2-dihydroquinolin-2-yl)piperazin-1-yl]propan-1-ol

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCN1CCC(C2=CSC3=CC=CC=C32)O)C4C=CC5=CC=CC=C5N4

>  <Isomeric SMILES>
C1CN(CCN1CCC(C2=CSC3=CC=CC=C32)O)C4C=CC5=CC=CC=C5N4

>  <InChI Std. ID>
InChI=1S/C24H27N3OS/c28-22(20-17-29-23-8-4-2-6-19(20)23)11-12-26-13-15-27(16-14-26)24-10-9-18-5-1-3-7-21(18)25-24/h1-10,17,22,24-25,28H,11-16H2

>  <InChI Key>
OJOWITMTCTZCJP-UHFFFAOYSA-N

