
 CHEMBL1818793

 58 61  0  0  0  0  0  0  0  0999 V2000
    2.2314    3.1276    0.5372 C   0  0  0  0  0
    2.1395    1.6685    0.6187 N   0  0  0  0  0
    0.7389    1.2560    0.4704 C   0  0  0  0  0
    2.9595    1.0023   -0.4081 C   0  0  0  0  0
    4.4834    1.2334   -0.2979 C   0  0  0  0  0
    5.1925    0.4619   -1.4216 C   0  0  0  0  0
    6.6897    0.7459   -1.4141 C   0  0  0  0  0
    7.3083    0.5410   -0.0569 C   0  0  0  0  0
    6.5392    0.6378    1.1160 C   0  0  0  0  0
    5.0347    0.7976    1.0718 C   0  0  0  0  0
    7.1733    0.5223    2.3627 C   0  0  0  0  0
    8.5541    0.3371    2.4458 C   0  0  0  0  0
    9.3094    0.2252    1.2824 C   0  0  0  0  0
    8.6938    0.3273    0.0378 C   0  0  0  0  0
   10.7238    0.0964    1.3715 N   0  0  0  0  0
   11.6333    1.5149    1.6021 S   0  0  0  0  0
   11.1252    2.2447    2.7441 O   0  0  0  0  0
   13.0258    1.1175    1.5180 O   0  0  0  0  0
   11.2671    2.4481    0.1301 C   0  0  0  0  0
   12.0190    2.2324   -1.0253 C   0  0  0  0  0
   11.6911    2.9184   -2.1992 C   0  0  0  0  0
   10.6269    3.8406   -2.2409 C   0  0  0  0  0
    9.9167    4.0659   -1.0442 C   0  0  0  0  0
   10.2316    3.3816    0.1351 C   0  0  0  0  0
   10.2628    4.5392   -3.4957 C   0  0  0  0  0
   11.2430    4.9752   -4.4060 C   0  0  0  0  0
   10.8974    5.6237   -5.5967 C   0  0  0  0  0
    9.5605    5.8608   -5.8996 C   0  0  0  0  0
    8.5703    5.4448   -5.0160 C   0  0  0  0  0
    8.9185    4.7870   -3.8314 C   0  0  0  0  0
    3.2328    3.4738    0.8115 H   0  0  0  0  0
    1.5450    3.5990    1.2504 H   0  0  0  0  0
    1.9927    3.5023   -0.4644 H   0  0  0  0  0
    0.1177    1.7048    1.2538 H   0  0  0  0  0
    0.6417    0.1703    0.5801 H   0  0  0  0  0
    0.3255    1.5427   -0.5039 H   0  0  0  0  0
    2.6239    1.3069   -1.4090 H   0  0  0  0  0
    2.7847   -0.0803   -0.3401 H   0  0  0  0  0
    4.7014    2.2997   -0.4427 H   0  0  0  0  0
    4.7806    0.7455   -2.3976 H   0  0  0  0  0
    5.0199   -0.6157   -1.3011 H   0  0  0  0  0
    6.8689    1.7855   -1.7171 H   0  0  0  0  0
    7.1760    0.0984   -2.1526 H   0  0  0  0  0
    4.5952   -0.1667    1.3585 H   0  0  0  0  0
    4.7333    1.5333    1.8284 H   0  0  0  0  0
    6.5926    0.5844    3.2806 H   0  0  0  0  0
    9.0338    0.2728    3.4186 H   0  0  0  0  0
    9.2857    0.2747   -0.8736 H   0  0  0  0  0
   11.1695   -0.5202    0.6956 H   0  0  0  0  0
   12.8480    1.5284   -1.0292 H   0  0  0  0  0
   12.2727    2.7101   -3.0952 H   0  0  0  0  0
    9.1017    4.7868   -1.0160 H   0  0  0  0  0
    9.6502    3.5641    1.0365 H   0  0  0  0  0
   12.2993    4.8257   -4.1931 H   0  0  0  0  0
   11.6759    5.9474   -6.2831 H   0  0  0  0  0
    9.2915    6.3698   -6.8213 H   0  0  0  0  0
    7.5241    5.6279   -5.2468 H   0  0  0  0  0
    8.1167    4.4580   -3.1738 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 10  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  7 43  1  0  0  0
  8 14  1  0  0  0
  8  9  2  0  0  0
  9 11  1  0  0  0
  9 10  1  0  0  0
 10 44  1  0  0  0
 10 45  1  0  0  0
 11 12  2  0  0  0
 11 46  1  0  0  0
 12 13  1  0  0  0
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 13 14  2  0  0  0
 13 15  1  0  0  0
 14 48  1  0  0  0
 15 16  1  0  0  0
 15 49  1  0  0  0
 16 19  1  0  0  0
 16 18  2  0  0  0
 16 17  2  0  0  0
 19 20  2  0  0  0
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 29 30  2  0  0  0
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 30 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1818793

>  <PubChem CID>
21063022

>  <Formula>
C25H28N2O2S

>  <Molecular Weight>
420.571000

>  <IUPAC Name>
N-[6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-phenylbenzenesulfonamide

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN(C)CC1CCC2=C(C1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C4=CC=CC=C4

>  <Isomeric SMILES>
CN(C)CC1CCC2=C(C1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C25H28N2O2S/c1-27(2)18-19-8-9-23-17-24(13-10-22(23)16-19)26-30(28,29)25-14-11-21(12-15-25)20-6-4-3-5-7-20/h3-7,10-15,17,19,26H,8-9,16,18H2,1-2H3

>  <InChI Key>
BMCLCCGIUCWIFZ-UHFFFAOYSA-N

