
 CHEMBL350379

 69 73  0  0  0  0  0  0  0  0999 V2000
    3.7238   -0.5158   -0.5145 C   0  0  0  0  0
    5.1960   -0.2651   -0.6563 C   0  0  0  0  0
    5.7153    1.0136   -0.4286 C   0  0  0  0  0
    7.0792    1.2980   -0.6268 C   0  0  0  0  0
    7.9446    0.2697   -1.0346 C   0  0  0  0  0
    9.4199    0.5107   -1.2414 C   0  0  0  0  0
    9.7268    1.4554   -2.4029 C   0  0  0  0  0
    9.5246    2.9387   -2.0762 C   0  0  0  0  0
    8.0860    3.3876   -1.7460 C   0  0  0  0  0
    7.5662    2.7194   -0.4474 C   0  0  0  0  0
    7.2379    3.1958   -2.9398 N   0  0  0  0  0
    5.9188    3.8220   -2.8167 C   0  0  0  0  0
    5.0904    3.5276   -4.0600 C   0  0  0  0  0
    4.6186    2.0727   -4.2905 C   0  0  0  0  0
    3.2648    2.5738   -4.6366 N   0  0  0  0  0
    3.5844    3.8546   -3.9610 C   0  0  0  0  0
    3.1319    2.7762   -6.0916 C   0  0  0  0  0
    2.8146    1.4761   -6.8553 C   0  0  0  0  0
    1.5031    0.9308   -6.4693 N   0  0  0  0  0
    0.9798   -0.4722   -7.2227 S   0  0  0  0  0
   -0.4643   -0.4574   -7.1719 O   0  0  0  0  0
    1.6608   -0.5695   -8.4977 O   0  0  0  0  0
    1.6134   -1.7471   -6.1440 C   0  0  0  0  0
    2.8394   -2.3199   -6.5291 C   0  0  0  0  0
    3.3844   -3.3690   -5.8023 C   0  0  0  0  0
    2.6987   -3.8689   -4.7011 C   0  0  0  0  0
    1.4709   -3.3210   -4.2979 C   0  0  0  0  0
    0.8116   -3.8755   -3.1878 C   0  0  0  0  0
   -0.4039   -3.3657   -2.7414 C   0  0  0  0  0
   -0.9670   -2.2795   -3.3912 C   0  0  0  0  0
   -0.3221   -1.7150   -4.4961 C   0  0  0  0  0
    0.9017   -2.2265   -5.0044 C   0  0  0  0  0
    7.4189   -1.0130   -1.2573 C   0  0  0  0  0
    6.0583   -1.2747   -1.0827 C   0  0  0  0  0
    3.5118   -1.5838   -0.4007 H   0  0  0  0  0
    3.1954   -0.1475   -1.3997 H   0  0  0  0  0
    3.3308   -0.0078    0.3726 H   0  0  0  0  0
    5.0384    1.8075   -0.1172 H   0  0  0  0  0
    9.8653    0.8774   -0.3084 H   0  0  0  0  0
    9.9147   -0.4476   -1.4458 H   0  0  0  0  0
   10.7844    1.3260   -2.6676 H   0  0  0  0  0
    9.1536    1.1736   -3.2941 H   0  0  0  0  0
    9.8873    3.5252   -2.9316 H   0  0  0  0  0
   10.1802    3.2075   -1.2371 H   0  0  0  0  0
    8.1546    4.4666   -1.5500 H   0  0  0  0  0
    8.3430    2.7343    0.3279 H   0  0  0  0  0
    6.7511    3.3339   -0.0432 H   0  0  0  0  0
    7.1110    2.1899   -3.0736 H   0  0  0  0  0
    6.0365    4.9068   -2.7126 H   0  0  0  0  0
    5.3891    3.4637   -1.9299 H   0  0  0  0  0
    5.5518    3.9688   -4.9558 H   0  0  0  0  0
    4.6158    1.4475   -3.3897 H   0  0  0  0  0
    5.1608    1.5270   -5.0702 H   0  0  0  0  0
    3.2651    4.7708   -4.4691 H   0  0  0  0  0
    3.1955    3.8912   -2.9352 H   0  0  0  0  0
    4.0281    3.2297   -6.5343 H   0  0  0  0  0
    2.3063    3.4786   -6.2663 H   0  0  0  0  0
    3.5965    0.7287   -6.6883 H   0  0  0  0  0
    2.7945    1.7212   -7.9234 H   0  0  0  0  0
    0.7537    1.5823   -6.2448 H   0  0  0  0  0
    3.3747   -1.9551   -7.4037 H   0  0  0  0  0
    4.3329   -3.8078   -6.1010 H   0  0  0  0  0
    3.1344   -4.7033   -4.1541 H   0  0  0  0  0
    1.2415   -4.7244   -2.6593 H   0  0  0  0  0
   -0.9050   -3.8136   -1.8877 H   0  0  0  0  0
   -1.9119   -1.8661   -3.0475 H   0  0  0  0  0
   -0.8087   -0.8562   -4.9493 H   0  0  0  0  0
    8.0681   -1.8237   -1.5815 H   0  0  0  0  0
    5.6784   -2.2737   -1.2828 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2 34  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  4  5  2  0  0  0
  4 10  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  8 44  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 45  1  0  0  0
 10 46  1  0  0  0
 10 47  1  0  0  0
 11 12  1  0  0  0
 11 48  1  0  0  0
 12 13  1  0  0  0
 12 49  1  0  0  0
 12 50  1  0  0  0
 13 16  1  0  0  0
 13 14  1  0  0  0
 13 51  1  0  0  0
 14 15  1  0  0  0
 14 52  1  0  0  0
 14 53  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 16 54  1  0  0  0
 16 55  1  0  0  0
 17 18  1  0  0  0
 17 56  1  0  0  0
 17 57  1  0  0  0
 18 19  1  0  0  0
 18 58  1  0  0  0
 18 59  1  0  0  0
 19 20  1  0  0  0
 19 60  1  0  0  0
 20 23  1  0  0  0
 20 22  2  0  0  0
 20 21  2  0  0  0
 23 24  2  0  0  0
 23 32  1  0  0  0
 24 25  1  0  0  0
 24 61  1  0  0  0
 25 26  2  0  0  0
 25 62  1  0  0  0
 26 27  1  0  0  0
 26 63  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 64  1  0  0  0
 29 30  2  0  0  0
 29 65  1  0  0  0
 30 31  1  0  0  0
 30 66  1  0  0  0
 31 32  2  0  0  0
 31 67  1  0  0  0
 33 34  2  0  0  0
 33 68  1  0  0  0
 34 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL350379

>  <PubChem CID>
44377476

>  <Formula>
C28H35N3O2S

>  <Molecular Weight>
477.667000

>  <IUPAC Name>
N-[2-[3-[[(3-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]methyl]azetidin-1-yl]ethyl]naphthalene-1-sulfonamide

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC2=C(CCCC(C2)NCC3CN(C3)CCNS(=O)(=O)C4=CC=CC5=CC=CC=C54)C=C1

>  <Isomeric SMILES>
CC1=CC2=C(CCCC(C2)NCC3CN(C3)CCNS(=O)(=O)C4=CC=CC5=CC=CC=C54)C=C1

>  <InChI Std. ID>
InChI=1S/C28H35N3O2S/c1-21-12-13-23-7-4-9-26(17-25(23)16-21)29-18-22-19-31(20-22)15-14-30-34(32,33)28-11-5-8-24-6-2-3-10-27(24)28/h2-3,5-6,8,10-13,16,22,26,29-30H,4,7,9,14-15,17-20H2,1H3

>  <InChI Key>
AMQSYOMODAGIDR-UHFFFAOYSA-N

