
 CHEMBL176777

 62 65  0  0  0  0  0  0  0  0999 V2000
   10.0211   -0.8478    7.5073 C   0  0  0  0  0
    9.6028   -0.9638    6.0713 C   0  0  0  0  0
    8.3577   -0.4760    5.6599 C   0  0  0  0  0
    7.9465   -0.6222    4.3327 C   0  0  0  0  0
    8.7658   -1.2739    3.4030 C   0  0  0  0  0
   10.0167   -1.7533    3.8082 C   0  0  0  0  0
   10.4254   -1.6070    5.1386 C   0  0  0  0  0
    8.2509   -1.4328    2.0135 C   0  0  0  0  0
    7.4017   -0.6594    1.5809 O   0  0  0  0  0
    8.7337   -2.4998    1.2872 N   0  0  0  0  0
    8.2991   -2.7401   -0.0746 C   0  0  0  0  0
    9.0886   -1.9215   -1.1128 C   0  0  0  0  0
   10.5520   -2.1701   -1.1499 N   0  0  0  0  0
   10.9027   -3.5462   -1.5582 C   0  0  0  0  0
   10.6269   -3.8697   -3.0456 C   0  0  0  0  0
   11.2506   -2.9387   -4.0143 N   0  0  0  0  0
   10.9287   -1.5527   -3.5992 C   0  0  0  0  0
   11.1937   -1.2334   -2.1040 C   0  0  0  0  0
   12.7069   -3.1594   -4.2099 C   0  0  0  0  0
   13.3270   -2.2746   -5.3249 C   0  0  0  0  0
   12.5594   -2.2208   -6.6505 C   0  0  0  0  0
   12.5147   -3.5332   -7.4292 C   0  0  0  0  0
   11.8047   -4.6696   -6.6995 C   0  0  0  0  0
   12.6715   -5.3127   -5.6435 C   0  0  0  0  0
   13.0802   -6.6466   -5.8278 C   0  0  0  0  0
   13.8953   -7.2855   -4.8947 C   0  0  0  0  0
   14.3135   -6.6028   -3.7605 C   0  0  0  0  0
   13.9144   -5.2818   -3.5589 C   0  0  0  0  0
   13.0901   -4.6167   -4.4911 C   0  0  0  0  0
    9.6578    0.0889    7.9435 H   0  0  0  0  0
   11.1124   -0.8485    7.6008 H   0  0  0  0  0
    9.6182   -1.6872    8.0826 H   0  0  0  0  0
    7.6975    0.0197    6.3681 H   0  0  0  0  0
    6.9751   -0.2365    4.0278 H   0  0  0  0  0
   10.6965   -2.2247    3.1059 H   0  0  0  0  0
   11.3965   -1.9951    5.4411 H   0  0  0  0  0
    9.4735   -3.0829    1.6468 H   0  0  0  0  0
    7.2369   -2.4808   -0.1535 H   0  0  0  0  0
    8.3791   -3.8146   -0.2615 H   0  0  0  0  0
    8.9310   -0.8604   -0.8768 H   0  0  0  0  0
    8.6279   -2.0924   -2.0922 H   0  0  0  0  0
   10.3981   -4.2807   -0.9235 H   0  0  0  0  0
   11.9715   -3.6938   -1.3560 H   0  0  0  0  0
   10.8982   -4.9111   -3.2448 H   0  0  0  0  0
    9.5427   -3.8441   -3.2169 H   0  0  0  0  0
   11.4443   -0.8127   -4.2182 H   0  0  0  0  0
    9.8660   -1.3843   -3.8154 H   0  0  0  0  0
   12.2757   -1.2472   -1.9195 H   0  0  0  0  0
   10.8798   -0.2038   -1.8900 H   0  0  0  0  0
   13.2218   -2.8714   -3.2836 H   0  0  0  0  0
   13.4173   -1.2463   -4.9521 H   0  0  0  0  0
   14.3585   -2.5954   -5.5258 H   0  0  0  0  0
   13.0425   -1.4690   -7.2886 H   0  0  0  0  0
   11.5376   -1.8579   -6.4876 H   0  0  0  0  0
   13.5315   -3.8322   -7.7114 H   0  0  0  0  0
   11.9757   -3.3406   -8.3649 H   0  0  0  0  0
   10.8551   -4.3396   -6.2649 H   0  0  0  0  0
   11.5296   -5.4261   -7.4458 H   0  0  0  0  0
   12.7678   -7.1980   -6.7123 H   0  0  0  0  0
   14.2055   -8.3137   -5.0587 H   0  0  0  0  0
   14.9534   -7.0950   -3.0328 H   0  0  0  0  0
   14.2576   -4.7663   -2.6643 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  4  5  2  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 35  1  0  0  0
  7 36  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 12 41  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
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 18 48  1  0  0  0
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 19 20  1  0  0  0
 19 29  1  0  0  0
 19 50  1  0  0  0
 20 21  1  0  0  0
 20 51  1  0  0  0
 20 52  1  0  0  0
 21 22  1  0  0  0
 21 53  1  0  0  0
 21 54  1  0  0  0
 22 23  1  0  0  0
 22 55  1  0  0  0
 22 56  1  0  0  0
 23 24  1  0  0  0
 23 57  1  0  0  0
 23 58  1  0  0  0
 24 29  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 25 59  1  0  0  0
 26 27  2  0  0  0
 26 60  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
M  END

>  <Chemical Name>
CHEMBL176777

>  <PubChem CID>
10810486

>  <Formula>
C25H33N3O

>  <Molecular Weight>
391.559000

>  <IUPAC Name>
4-methyl-N-[2-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)piperazin-1-yl]ethyl]benzamide

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC=C(C=C1)C(=O)NCCN2CCN(CC2)C3CCCCC4=CC=CC=C34

>  <Isomeric SMILES>
CC1=CC=C(C=C1)C(=O)NCCN2CCN(CC2)C3CCCCC4=CC=CC=C34

>  <InChI Std. ID>
InChI=1S/C25H33N3O/c1-20-10-12-22(13-11-20)25(29)26-14-15-27-16-18-28(19-17-27)24-9-5-3-7-21-6-2-4-8-23(21)24/h2,4,6,8,10-13,24H,3,5,7,9,14-19H2,1H3,(H,26,29)

>  <InChI Key>
FBMOZUSODDNNRM-UHFFFAOYSA-N

