
 CHEMBL2207640

 69 73  0  0  0  0  0  0  0  0999 V2000
    0.1262   -2.3711   -1.5374 C   0  0  0  0  0
    1.0332   -1.4251   -0.8909 N   0  0  0  0  0
    2.4254   -1.9151   -0.9158 C   0  0  0  0  0
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    3.9616    0.5628   -1.9907 C   0  0  0  0  0
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    3.8235    5.5220   -2.7101 C   0  0  0  0  0
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    4.6348    3.5793   -4.0255 C   0  0  0  0  0
    4.6017    2.2551   -3.8065 C   0  0  0  0  0
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    6.3143    5.1033   -5.0905 N   0  0  0  0  0
    7.4852    4.3423   -4.6150 C   0  0  0  0  0
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    8.1962    3.7251   -6.9823 N   0  0  0  0  0
    7.2005    4.7215   -7.4519 C   0  0  0  0  0
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    9.7895    0.6787   -8.6172 C   0  0  0  0  0
    9.4566    1.6310   -7.6316 C   0  0  0  0  0
    9.9193    1.4581   -6.3484 O   0  0  0  0  0
   11.2440    0.9525   -6.2198 C   0  0  0  0  0
   -0.9082   -2.0166   -1.4664 H   0  0  0  0  0
    0.1548   -3.3364   -1.0199 H   0  0  0  0  0
    0.3602   -2.5401   -2.5929 H   0  0  0  0  0
    2.4599   -2.9750   -0.6337 H   0  0  0  0  0
    2.9744   -1.3951   -0.1207 H   0  0  0  0  0
    4.2216   -2.0361   -2.1407 H   0  0  0  0  0
    2.7515   -2.3985   -3.0069 H   0  0  0  0  0
    1.6137    1.1095   -3.1980 H   0  0  0  0  0
    1.2035   -0.5248   -3.6152 H   0  0  0  0  0
    1.3310    0.6420   -0.7870 H   0  0  0  0  0
   -0.1074    0.1925   -1.6582 H   0  0  0  0  0
    4.9905    0.1758   -1.9982 H   0  0  0  0  0
    3.6573    0.5470   -0.9412 H   0  0  0  0  0
    3.0827    2.3569    0.0283 H   0  0  0  0  0
    2.3648    4.2964    1.0667 H   0  0  0  0  0
    2.2288    6.4492    0.2071 H   0  0  0  0  0
    3.0394    7.2821   -1.8105 H   0  0  0  0  0
    4.1520    6.1873   -3.5083 H   0  0  0  0  0
    4.9364    1.4824   -4.4840 H   0  0  0  0  0
    4.3013    4.8818   -5.6498 H   0  0  0  0  0
    5.2831    3.4897   -6.0359 H   0  0  0  0  0
    7.2824    3.8874   -3.6382 H   0  0  0  0  0
    8.2912    5.0635   -4.4156 H   0  0  0  0  0
    9.0034    3.0058   -5.1479 H   0  0  0  0  0
    7.3812    2.3840   -5.5489 H   0  0  0  0  0
    7.6412    5.3230   -8.2571 H   0  0  0  0  0
    6.3173    4.2083   -7.8531 H   0  0  0  0  0
    7.5366    6.4287   -6.1666 H   0  0  0  0  0
    5.9034    6.3227   -6.7697 H   0  0  0  0  0
    7.5649    3.6419   -9.6300 H   0  0  0  0  0
    8.1732    1.9997  -11.2752 H   0  0  0  0  0
    9.5960    0.0610  -10.6708 H   0  0  0  0  0
   10.3975   -0.1878   -8.3763 H   0  0  0  0  0
   11.2565   -0.1352   -6.3415 H   0  0  0  0  0
   11.5854    1.1701   -5.2030 H   0  0  0  0  0
   11.9370    1.4354   -6.9172 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 35  1  0  0  0
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  2  7  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2207640

>  <PubChem CID>
71450707

>  <Formula>
C28H36N4O

>  <Molecular Weight>
444.623000

>  <IUPAC Name>
1-(2-methoxyphenyl)-4-[[3-[(4-methylpiperazin-1-yl)methyl]azulen-1-yl]methyl]piperazine

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1CCN(CC1)CC2=C3C=CC=CC=C3C(=C2)CN4CCN(CC4)C5=CC=CC=C5OC

>  <Isomeric SMILES>
CN1CCN(CC1)CC2=C3C=CC=CC=C3C(=C2)CN4CCN(CC4)C5=CC=CC=C5OC

>  <InChI Std. ID>
InChI=1S/C28H36N4O/c1-29-12-14-30(15-13-29)21-23-20-24(26-9-5-3-4-8-25(23)26)22-31-16-18-32(19-17-31)27-10-6-7-11-28(27)33-2/h3-11,20H,12-19,21-22H2,1-2H3

>  <InChI Key>
PLYQWXWXIUOYQJ-UHFFFAOYSA-N

