
 CHEMBL538523

 65 67  0  0  0  0  0  0  0  0999 V2000
   13.8319    0.0332   -8.5884 C   0  0  0  0  0
   13.9128    1.4027   -8.7406 O   0  0  0  0  0
   13.0606    2.3050   -8.1846 C   0  0  0  0  0
   13.1608    3.6455   -8.5747 C   0  0  0  0  0
   12.2841    4.6043   -8.0589 C   0  0  0  0  0
   11.2930    4.2346   -7.1354 C   0  0  0  0  0
   11.2010    2.8962   -6.7246 C   0  0  0  0  0
   12.0759    1.9350   -7.2438 C   0  0  0  0  0
   10.3116    5.2528   -6.6198 C   0  0  0  0  0
   10.3935    5.3566   -5.2114 O   0  0  0  0  0
    9.2406    6.0251   -4.7343 C   0  0  0  0  0
    9.3779    6.3446   -3.2395 C   0  0  0  0  0
   10.5743    7.1587   -2.9076 N   0  0  0  0  0
   10.6469    8.4816   -3.5669 C   0  0  0  0  0
    9.6105    9.4571   -2.9938 C   0  0  0  0  0
    9.8472    9.6627   -1.5396 N   0  0  0  0  0
    9.7227    8.3448   -0.8658 C   0  0  0  0  0
   10.7319    7.3314   -1.4479 C   0  0  0  0  0
    8.8890   10.6759   -0.9931 C   0  0  0  0  0
    8.8738   10.7067    0.5314 C   0  0  0  0  0
   10.0346   11.0293    1.2582 C   0  0  0  0  0
   10.0038   11.0587    2.6572 C   0  0  0  0  0
    8.8181   10.7711    3.3381 C   0  0  0  0  0
    7.6613   10.4509    2.6250 C   0  0  0  0  0
    7.6864   10.4167    1.2273 C   0  0  0  0  0
    9.1581   12.1035   -1.4768 C   0  0  0  0  0
    8.2030   13.0995   -1.1889 C   0  0  0  0  0
    8.3891   14.4142   -1.6226 C   0  0  0  0  0
    9.5305   14.7575   -2.3496 C   0  0  0  0  0
   10.4955   13.7869   -2.6307 C   0  0  0  0  0
   10.3191   12.4694   -2.1930 C   0  0  0  0  0
    9.7527   16.4065   -2.9056 Cl  0  0  0  0  0
    3.3756   -0.1164    2.7980 Cl  0  0  0  0  0
   14.6495   -0.4437   -9.1667 H   0  0  0  0  0
   12.8612   -0.3352   -8.9865 H   0  0  0  0  0
   13.9425   -0.2510   -7.5210 H   0  0  0  0  0
   13.9117    3.9421   -9.2963 H   0  0  0  0  0
   12.3687    5.6312   -8.3921 H   0  0  0  0  0
   10.4418    2.5956   -6.0130 H   0  0  0  0  0
   11.9747    0.9091   -6.9172 H   0  0  0  0  0
    9.3042    4.9014   -6.9476 H   0  0  0  0  0
   10.5141    6.2479   -7.0766 H   0  0  0  0  0
    8.3489    5.3682   -4.8513 H   0  0  0  0  0
    9.0462    6.9666   -5.2947 H   0  0  0  0  0
    9.4511    5.3699   -2.7074 H   0  0  0  0  0
    8.4417    6.8354   -2.9021 H   0  0  0  0  0
   10.5362    8.3924   -4.6637 H   0  0  0  0  0
   11.6604    8.9103   -3.4032 H   0  0  0  0  0
    8.5819    9.0812   -3.1822 H   0  0  0  0  0
    9.7024   10.4014   -3.5619 H   0  0  0  0  0
    9.9548    8.4293    0.2162 H   0  0  0  0  0
    8.6831    7.9592   -0.9552 H   0  0  0  0  0
   11.7596    7.7032   -1.2412 H   0  0  0  0  0
   10.6340    6.3548   -0.9242 H   0  0  0  0  0
    7.8706   10.4015   -1.3544 H   0  0  0  0  0
   10.9591   11.2543    0.7402 H   0  0  0  0  0
   10.8986   11.3054    3.2138 H   0  0  0  0  0
    8.7957   10.7957    4.4208 H   0  0  0  0  0
    6.7431   10.2297    3.1535 H   0  0  0  0  0
    6.7804   10.1693    0.6888 H   0  0  0  0  0
    7.3083   12.8502   -0.6321 H   0  0  0  0  0
    7.6419   15.1645   -1.3970 H   0  0  0  0  0
   11.3836   14.0529   -3.1901 H   0  0  0  0  0
   11.0898   11.7450   -2.4172 H   0  0  0  0  0
    2.3862   -0.8401    3.4223 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  5  6  2  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 43  1  0  0  0
 11 44  1  0  0  0
 12 13  1  0  0  0
 12 45  1  0  0  0
 12 46  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 47  1  0  0  0
 14 48  1  0  0  0
 15 16  1  0  0  0
 15 49  1  0  0  0
 15 50  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  1  0  0  0
 17 51  1  0  0  0
 17 52  1  0  0  0
 18 53  1  0  0  0
 18 54  1  0  0  0
 19 26  1  0  0  0
 19 20  1  0  0  0
 19 55  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 56  1  0  0  0
 22 23  2  0  0  0
 22 57  1  0  0  0
 23 24  1  0  0  0
 23 58  1  0  0  0
 24 25  2  0  0  0
 24 59  1  0  0  0
 25 60  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 61  1  0  0  0
 28 29  2  0  0  0
 28 62  1  0  0  0
 29 30  1  0  0  0
 29 32  1  0  0  0
 30 31  2  0  0  0
 30 63  1  0  0  0
 31 64  1  0  0  0
 33 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL538523

>  <PubChem CID>
45264941

>  <Formula>
C27H32Cl2N2O2

>  <Molecular Weight>
487.465000

>  <IUPAC Name>
1-[(4-chlorophenyl)-phenylmethyl]-4-[2-[(4-methoxyphenyl)methoxy]ethyl]piperazine;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=CC=C(C=C1)COCCN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=C(C=C4)Cl.Cl

>  <Isomeric SMILES>
COC1=CC=C(C=C1)COCCN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=C(C=C4)Cl.Cl

>  <InChI Std. ID>
InChI=1S/C27H31ClN2O2.ClH/c1-31-26-13-7-22(8-14-26)21-32-20-19-29-15-17-30(18-16-29)27(23-5-3-2-4-6-23)24-9-11-25(28)12-10-24;/h2-14,27H,15-21H2,1H3;1H

>  <InChI Key>
GDNFJHYIUMTWNV-UHFFFAOYSA-N

