
 CHEMBL3262407

 51 53  0  0  0  0  0  0  0  0999 V2000
    2.2395   -0.1254   -2.5302 C   0  0  0  0  0
    3.0028   -0.3923   -1.3148 N   0  0  0  0  0
    3.2990   -1.8035   -1.0360 C   0  0  0  0  0
    2.2189   -2.4118   -0.1351 C   0  0  0  0  0
    2.4740   -3.9108    0.0609 C   0  0  0  0  0
    1.5147   -4.5679    0.9656 N   0  0  0  0  0
    0.1298   -4.6019    0.4373 C   0  0  0  0  0
   -0.0867   -5.5051   -0.8011 C   0  0  0  0  0
    0.4193   -6.8768   -0.5587 N   0  0  0  0  0
    1.7823   -6.9248    0.0063 C   0  0  0  0  0
    1.9148   -5.9766    1.2247 C   0  0  0  0  0
    0.1324   -7.7414   -1.6306 C   0  0  0  0  0
   -1.1977   -8.1373   -1.8459 C   0  0  0  0  0
   -1.5493   -8.9804   -2.9048 C   0  0  0  0  0
   -0.5710   -9.4432   -3.7777 C   0  0  0  0  0
    0.7549   -9.0689   -3.5839 C   0  0  0  0  0
    1.1019   -8.2310   -2.5171 C   0  0  0  0  0
    3.6797    0.6330   -0.6577 C   0  0  0  0  0
    3.7276    1.9445   -1.1674 C   0  0  0  0  0
    4.4078    2.9675   -0.4992 C   0  0  0  0  0
    5.0632    2.7270    0.6960 C   0  0  0  0  0
    5.0231    1.4500    1.2370 C   0  0  0  0  0
    4.3346    0.4259    0.5712 C   0  0  0  0  0
    4.4493    4.2375   -0.9990 O   0  0  0  0  0
    1.5399    0.7050   -2.3887 H   0  0  0  0  0
    1.6326   -0.9928   -2.8121 H   0  0  0  0  0
    2.9096    0.0963   -3.3665 H   0  0  0  0  0
    4.2973   -1.9431   -0.6036 H   0  0  0  0  0
    3.3294   -2.3563   -1.9850 H   0  0  0  0  0
    1.2407   -2.2445   -0.5987 H   0  0  0  0  0
    2.2040   -1.9016    0.8353 H   0  0  0  0  0
    3.4782   -4.0172    0.4920 H   0  0  0  0  0
    2.5039   -4.3975   -0.9205 H   0  0  0  0  0
   -0.2312   -3.5907    0.2227 H   0  0  0  0  0
   -0.5221   -4.9655    1.2438 H   0  0  0  0  0
   -1.1624   -5.5193   -1.0158 H   0  0  0  0  0
    0.4161   -5.0680   -1.6734 H   0  0  0  0  0
    2.0074   -7.9457    0.3379 H   0  0  0  0  0
    2.5308   -6.6405   -0.7415 H   0  0  0  0  0
    1.2888   -6.3622    2.0412 H   0  0  0  0  0
    2.9441   -6.0080    1.6037 H   0  0  0  0  0
   -1.9738   -7.8014   -1.1629 H   0  0  0  0  0
   -2.5857   -9.2759   -3.0400 H   0  0  0  0  0
   -0.8391  -10.0961   -4.6035 H   0  0  0  0  0
    1.5251   -9.4247   -4.2639 H   0  0  0  0  0
    2.1464   -7.9548   -2.4172 H   0  0  0  0  0
    3.2421    2.1814   -2.1070 H   0  0  0  0  0
    5.5903    3.5278    1.2042 H   0  0  0  0  0
    5.5182    1.2436    2.1818 H   0  0  0  0  0
    4.3093   -0.5441    1.0583 H   0  0  0  0  0
    3.9073    4.2690   -1.8036 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2 18  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  5 33  1  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 10 39  1  0  0  0
 11 40  1  0  0  0
 11 41  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 14 15  2  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 16 17  2  0  0  0
 16 45  1  0  0  0
 17 46  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 47  1  0  0  0
 20 21  2  0  0  0
 20 24  1  0  0  0
 21 22  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3262407

>  <PubChem CID>
90656685

>  <Formula>
C20H27N3O

>  <Molecular Weight>
325.456000

>  <IUPAC Name>
3-[methyl-[3-(4-phenylpiperazin-1-yl)propyl]amino]phenol

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN(CCCN1CCN(CC1)C2=CC=CC=C2)C3=CC(=CC=C3)O

>  <Isomeric SMILES>
CN(CCCN1CCN(CC1)C2=CC=CC=C2)C3=CC(=CC=C3)O

>  <InChI Std. ID>
InChI=1S/C20H27N3O/c1-21(19-9-5-10-20(24)17-19)11-6-12-22-13-15-23(16-14-22)18-7-3-2-4-8-18/h2-5,7-10,17,24H,6,11-16H2,1H3

>  <InChI Key>
DJAHTVFQLSUHKT-UHFFFAOYSA-N

