
 CHEMBL1254946

 64 67  0  0  0  0  0  0  0  0999 V2000
    1.0365   -0.4174    0.0066 C   0  0  0  0  0
    2.5315   -0.1205    0.0235 C   0  0  0  0  0
    2.7943    1.3835   -0.1597 C   0  0  0  0  0
    4.2175    1.7977   -0.1163 N   0  0  0  0  0
    5.0166    1.0474   -1.1143 C   0  0  0  0  0
    6.5288    1.3910   -1.2106 C   0  0  0  0  0
    7.2917    0.4501   -2.0595 N   0  0  0  0  0
    6.8590    0.4380   -3.4760 C   0  0  0  0  0
    7.2081    1.7081   -4.2881 C   0  0  0  0  0
    8.6571    1.9929   -4.1946 N   0  0  0  0  0
    9.1555    2.0439   -2.8062 C   0  0  0  0  0
    8.7419    0.7664   -2.0303 C   0  0  0  0  0
    9.1035    2.9616   -5.1007 C   0  0  0  0  0
    9.0474    2.6867   -6.4786 C   0  0  0  0  0
    9.4972    3.6061   -7.4330 C   0  0  0  0  0
   10.0138    4.8270   -7.0188 C   0  0  0  0  0
   10.0836    5.1290   -5.6616 C   0  0  0  0  0
    9.6365    4.1988   -4.7144 C   0  0  0  0  0
   10.6914    6.1979   -8.4237 I   0  0  0  0  0
    4.3899    3.2789   -0.2112 C   0  0  0  0  0
    3.6755    4.0288    0.9314 C   0  0  0  0  0
    4.0665    5.5055    0.9268 C   0  0  0  0  0
    3.7973    6.1504   -0.4075 C   0  0  0  0  0
    3.8179    5.3942   -1.5909 C   0  0  0  0  0
    4.0152    3.8966   -1.5843 C   0  0  0  0  0
    3.5679    6.0292   -2.8172 C   0  0  0  0  0
    3.3049    7.3924   -2.8602 C   0  0  0  0  0
    3.2969    8.1518   -1.6983 C   0  0  0  0  0
    3.5542    7.5319   -0.4746 C   0  0  0  0  0
    3.0421    7.9486   -4.0775 O   0  0  0  0  0
    0.8623   -1.4894    0.1320 H   0  0  0  0  0
    0.5910   -0.1110   -0.9443 H   0  0  0  0  0
    0.5209    0.1105    0.8143 H   0  0  0  0  0
    2.9886   -0.7021   -0.7847 H   0  0  0  0  0
    2.9634   -0.4650    0.9702 H   0  0  0  0  0
    2.2485    1.8832    0.6467 H   0  0  0  0  0
    2.3302    1.6935   -1.1032 H   0  0  0  0  0
    4.5518    1.1658   -2.0993 H   0  0  0  0  0
    4.9782   -0.0167   -0.8576 H   0  0  0  0  0
    6.9396    1.3454   -0.1937 H   0  0  0  0  0
    6.6579    2.4190   -1.5638 H   0  0  0  0  0
    5.7889    0.2297   -3.5611 H   0  0  0  0  0
    7.3478   -0.4188   -3.9601 H   0  0  0  0  0
    6.8984    1.5340   -5.3255 H   0  0  0  0  0
    6.6346    2.5663   -3.9158 H   0  0  0  0  0
   10.2504    2.1030   -2.8039 H   0  0  0  0  0
    8.7655    2.9283   -2.2875 H   0  0  0  0  0
    9.2767   -0.0892   -2.4637 H   0  0  0  0  0
    9.0920    0.8369   -0.9928 H   0  0  0  0  0
    8.6759    1.7232   -6.8196 H   0  0  0  0  0
    9.4447    3.3434   -8.4859 H   0  0  0  0  0
   10.4832    6.0808   -5.3202 H   0  0  0  0  0
    9.6997    4.4769   -3.6676 H   0  0  0  0  0
    5.4557    3.4828   -0.0425 H   0  0  0  0  0
    3.9416    3.5912    1.9006 H   0  0  0  0  0
    2.5859    3.9599    0.8254 H   0  0  0  0  0
    5.1324    5.6162    1.1609 H   0  0  0  0  0
    3.5004    6.0196    1.7132 H   0  0  0  0  0
    3.0801    3.4634   -1.9543 H   0  0  0  0  0
    4.7954    3.6481   -2.3138 H   0  0  0  0  0
    3.5601    5.4586   -3.7422 H   0  0  0  0  0
    3.0924    9.2164   -1.7213 H   0  0  0  0  0
    3.5470    8.1293    0.4346 H   0  0  0  0  0
    2.8331    8.8887   -3.9484 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  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4 20  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 38  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 12  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  8 43  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
  9 45  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
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 11 46  1  0  0  0
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 13 14  2  0  0  0
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 20 21  1  0  0  0
 20 25  1  0  0  0
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 21 22  1  0  0  0
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 22 23  1  0  0  0
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 22 58  1  0  0  0
 23 29  1  0  0  0
 23 24  2  0  0  0
 24 26  1  0  0  0
 24 25  1  0  0  0
 25 59  1  0  0  0
 25 60  1  0  0  0
 26 27  2  0  0  0
 26 61  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 62  1  0  0  0
 29 63  1  0  0  0
 30 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1254946

>  <PubChem CID>
52942220

>  <Formula>
C25H34IN3O

>  <Molecular Weight>
519.471000

>  <IUPAC Name>
7-[2-[4-(4-iodophenyl)piperazin-1-yl]ethyl-propylamino]-5,6,7,8-tetrahydronaphthalen-2-ol

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCN(CCN1CCN(CC1)C2=CC=C(C=C2)I)C3CCC4=C(C3)C=C(C=C4)O

>  <Isomeric SMILES>
CCCN(CCN1CCN(CC1)C2=CC=C(C=C2)I)C3CCC4=C(C3)C=C(C=C4)O

>  <InChI Std. ID>
InChI=1S/C25H34IN3O/c1-2-11-28(24-7-3-20-4-10-25(30)19-21(20)18-24)15-12-27-13-16-29(17-14-27)23-8-5-22(26)6-9-23/h4-6,8-10,19,24,30H,2-3,7,11-18H2,1H3

>  <InChI Key>
DFALWOBBEKTUMZ-UHFFFAOYSA-N

