
 CHEMBL118931

 73 76  0  0  0  0  0  0  0  0999 V2000
    2.9956   -1.3987    0.0521 C   0  0  0  0  0
    2.2825   -0.1919   -0.1909 O   0  0  0  0  0
    3.0332    0.9516   -0.1904 C   0  0  0  0  0
    2.3218    2.1326    0.0344 C   0  0  0  0  0
    2.9700    3.3781    0.0808 C   0  0  0  0  0
    4.3600    3.4285   -0.1108 C   0  0  0  0  0
    5.0604    2.2440   -0.3894 C   0  0  0  0  0
    4.4032    1.0145   -0.4266 C   0  0  0  0  0
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    4.1934    5.8937   -0.5013 C   0  0  0  0  0
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    2.1333    4.6233    0.2493 C   0  0  0  0  0
    4.7972    7.2364   -0.5332 N   0  0  0  0  0
    5.9632    7.3032   -1.4113 C   0  0  0  0  0
    6.3240    8.7585   -1.7028 C   0  0  0  0  0
    7.5043    8.8285   -2.6735 C   0  0  0  0  0
    7.8061   10.2682   -3.0884 C   0  0  0  0  0
    8.9131   10.3104   -4.1386 C   0  0  0  0  0
    9.1993   11.7388   -4.5936 C   0  0  0  0  0
   10.0475   11.6949   -5.7818 N   0  0  0  0  0
   10.7149   13.0919   -6.4004 S   0  0  0  0  0
   11.0498   13.9612   -5.2894 O   0  0  0  0  0
   11.6989   12.6704   -7.3705 O   0  0  0  0  0
    9.3959   13.8612   -7.3099 C   0  0  0  0  0
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    8.5382   15.8322   -8.4057 C   0  0  0  0  0
    7.3557   15.1490   -8.6946 C   0  0  0  0  0
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    5.6450    4.9630    1.4408 C   0  0  0  0  0
    6.7664    4.0360    1.8409 C   0  0  0  0  0
    8.0833    4.2975    1.4779 C   0  0  0  0  0
    9.1261    3.4899    1.7732 N   0  0  0  0  0
    8.8447    2.3649    2.4667 C   0  0  0  0  0
    7.5705    2.0121    2.8780 C   0  0  0  0  0
    6.5186    2.8648    2.5624 C   0  0  0  0  0
    2.2615   -2.1989    0.1906 H   0  0  0  0  0
    3.5921   -1.3311    0.9683 H   0  0  0  0  0
    3.6207   -1.6679   -0.8062 H   0  0  0  0  0
    1.2440    2.0765    0.1746 H   0  0  0  0  0
    6.1340    2.2699   -0.5672 H   0  0  0  0  0
    4.9885    0.1274   -0.6492 H   0  0  0  0  0
    5.9742    4.6836   -0.6924 H   0  0  0  0  0
    3.8803    5.6647   -1.5314 H   0  0  0  0  0
    2.2614    6.7589    0.0298 H   0  0  0  0  0
    3.1578    6.1408    1.3992 H   0  0  0  0  0
    1.4685    4.6902   -0.6223 H   0  0  0  0  0
    1.4961    4.5214    1.1356 H   0  0  0  0  0
    5.0303    7.5680    0.4010 H   0  0  0  0  0
    5.7500    6.7976   -2.3611 H   0  0  0  0  0
    6.8203    6.8029   -0.9471 H   0  0  0  0  0
    6.5769    9.2824   -0.7726 H   0  0  0  0  0
    5.4584    9.2719   -2.1413 H   0  0  0  0  0
    7.2776    8.2336   -3.5667 H   0  0  0  0  0
    8.3925    8.3831   -2.2080 H   0  0  0  0  0
    8.0979   10.8553   -2.2110 H   0  0  0  0  0
    6.8990   10.7253   -3.5001 H   0  0  0  0  0
    8.6217    9.6959   -5.0019 H   0  0  0  0  0
    9.8330    9.8656   -3.7352 H   0  0  0  0  0
    9.6911   12.2879   -3.7811 H   0  0  0  0  0
    8.2618   12.2509   -4.8372 H   0  0  0  0  0
   10.5519   10.8451   -6.0331 H   0  0  0  0  0
   10.4785   15.7276   -7.4749 H   0  0  0  0  0
    8.6627   16.8639   -8.7257 H   0  0  0  0  0
    6.5576   15.6526   -9.2358 H   0  0  0  0  0
    6.2721   13.2937   -8.5262 H   0  0  0  0  0
    8.0852   12.1298   -7.3251 H   0  0  0  0  0
    4.8331    4.8593    2.1722 H   0  0  0  0  0
    6.0175    5.9878    1.5588 H   0  0  0  0  0
    8.3486    5.1901    0.9192 H   0  0  0  0  0
    9.6987    1.7317    2.6885 H   0  0  0  0  0
    7.3991    1.0918    3.4248 H   0  0  0  0  0
    5.5052    2.6017    2.8594 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
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  2  3  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL118931

>  <PubChem CID>
44344283

>  <Formula>
C29H37N3O3S

>  <Molecular Weight>
507.693000

>  <IUPAC Name>
N-[6-[[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]hexyl]benzenesulfonamide

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC2=C(C=C1)C(C(CC2)NCCCCCCNS(=O)(=O)C3=CC=CC=C3)CC4=CN=CC=C4

>  <Isomeric SMILES>
COC1=CC2=C(C=C1)C(C(CC2)NCCCCCCNS(=O)(=O)C3=CC=CC=C3)CC4=CN=CC=C4

>  <InChI Std. ID>
InChI=1S/C29H37N3O3S/c1-35-25-14-15-27-24(21-25)13-16-29(28(27)20-23-10-9-17-30-22-23)31-18-7-2-3-8-19-32-36(33,34)26-11-5-4-6-12-26/h4-6,9-12,14-15,17,21-22,28-29,31-32H,2-3,7-8,13,16,18-20H2,1H3

>  <InChI Key>
BBBHXYBEATZCHO-UHFFFAOYSA-N

