
 CHEMBL1818802

 64 68  0  0  0  0  0  0  0  0999 V2000
    1.7500   -3.3432   -4.0819 C   0  0  0  0  0
    2.4812   -2.3369   -3.3141 N   0  0  0  0  0
    3.8933   -2.7264   -3.1281 C   0  0  0  0  0
    4.8150   -2.4953   -4.3546 C   0  0  0  0  0
    4.7430   -1.1375   -4.9415 N   0  0  0  0  0
    3.3184   -0.8187   -5.1831 C   0  0  0  0  0
    2.3968   -1.0088   -3.9553 C   0  0  0  0  0
    5.3981   -0.1639   -4.0528 C   0  0  0  0  0
    5.4348    1.2401   -4.6044 C   0  0  0  0  0
    4.8521    2.2675   -3.9577 C   0  0  0  0  0
    4.8720    3.6219   -4.5150 C   0  0  0  0  0
    5.7388    3.9327   -5.5720 C   0  0  0  0  0
    6.6811    2.8788   -6.0967 C   0  0  0  0  0
    6.1467    1.4515   -5.9200 C   0  0  0  0  0
    5.7925    5.2460   -6.0616 C   0  0  0  0  0
    4.9880    6.2541   -5.5122 C   0  0  0  0  0
    4.1089    5.9267   -4.4804 C   0  0  0  0  0
    4.0538    4.6200   -3.9816 C   0  0  0  0  0
    5.1401    7.5534   -6.0453 N   0  0  0  0  0
    4.5583    8.7231   -5.5859 C   0  0  0  0  0
    3.8230    8.8145   -4.6077 O   0  0  0  0  0
    4.8809    9.9818   -6.3450 C   0  0  0  0  0
    4.4259   11.1951   -5.8108 C   0  0  0  0  0
    4.6689   12.4090   -6.4675 C   0  0  0  0  0
    5.3683   12.4557   -7.6836 C   0  0  0  0  0
    5.8220   11.2324   -8.2064 C   0  0  0  0  0
    5.5842   10.0135   -7.5517 C   0  0  0  0  0
    5.6046   13.7334   -8.3932 C   0  0  0  0  0
    4.6247   14.7442   -8.4252 C   0  0  0  0  0
    4.8417   15.9513   -9.0997 C   0  0  0  0  0
    6.0437   16.1650   -9.7648 C   0  0  0  0  0
    7.0307   15.1856   -9.7555 C   0  0  0  0  0
    6.8129   13.9842   -9.0709 C   0  0  0  0  0
    6.3103   17.6434  -10.6018 Cl  0  0  0  0  0
    0.6959   -3.0584   -4.1772 H   0  0  0  0  0
    1.7622   -4.3041   -3.5553 H   0  0  0  0  0
    2.1548   -3.4988   -5.0868 H   0  0  0  0  0
    3.9587   -3.7773   -2.8191 H   0  0  0  0  0
    4.2856   -2.1567   -2.2765 H   0  0  0  0  0
    5.8510   -2.7322   -4.0812 H   0  0  0  0  0
    4.5513   -3.2174   -5.1381 H   0  0  0  0  0
    3.2035    0.1993   -5.5722 H   0  0  0  0  0
    2.9647   -1.4649   -5.9975 H   0  0  0  0  0
    2.6452   -0.2528   -3.2001 H   0  0  0  0  0
    1.3604   -0.7933   -4.2439 H   0  0  0  0  0
    6.4422   -0.4708   -3.9028 H   0  0  0  0  0
    4.9466   -0.1581   -3.0539 H   0  0  0  0  0
    4.3281    2.1190   -3.0183 H   0  0  0  0  0
    7.6300    2.9806   -5.5541 H   0  0  0  0  0
    6.8927    3.0494   -7.1590 H   0  0  0  0  0
    6.9889    0.7560   -6.0173 H   0  0  0  0  0
    5.4455    1.2196   -6.7320 H   0  0  0  0  0
    6.4908    5.4760   -6.8621 H   0  0  0  0  0
    3.4521    6.6656   -4.0326 H   0  0  0  0  0
    3.3677    4.3990   -3.1673 H   0  0  0  0  0
    5.8027    7.6177   -6.8006 H   0  0  0  0  0
    3.8700   11.2084   -4.8742 H   0  0  0  0  0
    4.3026   13.3228   -6.0031 H   0  0  0  0  0
    6.3538   11.2077   -9.1564 H   0  0  0  0  0
    5.9512    9.1166   -8.0378 H   0  0  0  0  0
    3.6652   14.5978   -7.9326 H   0  0  0  0  0
    4.0662   16.7126   -9.1033 H   0  0  0  0  0
    7.9723   15.3473  -10.2733 H   0  0  0  0  0
    7.6119   13.2455   -9.0656 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  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  6 43  1  0  0  0
  7 44  1  0  0  0
  7 45  1  0  0  0
  8  9  1  0  0  0
  8 46  1  0  0  0
  8 47  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 48  1  0  0  0
 11 12  2  0  0  0
 11 18  1  0  0  0
 12 15  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 49  1  0  0  0
 13 50  1  0  0  0
 14 51  1  0  0  0
 14 52  1  0  0  0
 15 16  2  0  0  0
 15 53  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 54  1  0  0  0
 18 55  1  0  0  0
 19 20  1  0  0  0
 19 56  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 57  1  0  0  0
 24 25  2  0  0  0
 24 58  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 59  1  0  0  0
 27 60  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 61  1  0  0  0
 30 31  2  0  0  0
 30 62  1  0  0  0
 31 32  1  0  0  0
 31 34  1  0  0  0
 32 33  2  0  0  0
 32 63  1  0  0  0
 33 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1818802

>  <PubChem CID>
21939902

>  <Formula>
C29H30ClN3O

>  <Molecular Weight>
472.029000

>  <IUPAC Name>
4-(4-chlorophenyl)-N-[6-[(4-methylpiperazin-1-yl)methyl]-7,8-dihydronaphthalen-2-yl]benzamide

>  <XlogP>
5.300

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN1CCN(CC1)CC2=CC3=C(CC2)C=C(C=C3)NC(=O)C4=CC=C(C=C4)C5=CC=C(C=C5)Cl

>  <Isomeric SMILES>
CN1CCN(CC1)CC2=CC3=C(CC2)C=C(C=C3)NC(=O)C4=CC=C(C=C4)C5=CC=C(C=C5)Cl

>  <InChI Std. ID>
InChI=1S/C29H30ClN3O/c1-32-14-16-33(17-15-32)20-21-2-3-26-19-28(13-10-25(26)18-21)31-29(34)24-6-4-22(5-7-24)23-8-11-27(30)12-9-23/h4-13,18-19H,2-3,14-17,20H2,1H3,(H,31,34)

>  <InChI Key>
FDETUXPYZUNHKA-UHFFFAOYSA-N

