
 CHEMBL365596

 78 81  0  0  0  0  0  0  0  0999 V2000
    1.8702   -0.7504    1.9516 C   0  0  0  0  0
    3.3354   -0.4573    1.5669 C   0  0  0  0  0
    4.2151   -0.8819    2.7652 C   0  0  0  0  0
    3.7353   -1.3490    0.3703 C   0  0  0  0  0
    3.4987    1.0199    1.1671 C   0  0  0  0  0
    2.7309    1.5628    0.1185 C   0  0  0  0  0
    2.9173    2.8777   -0.3254 C   0  0  0  0  0
    3.8905    3.6949    0.2607 C   0  0  0  0  0
    4.6326    3.1774    1.3311 C   0  0  0  0  0
    4.4359    1.8663    1.7785 C   0  0  0  0  0
    4.1894    5.0906   -0.3116 C   0  0  0  0  0
    3.8836    6.1705    0.7962 C   0  0  0  0  0
    2.5055    6.1353    1.3272 N   0  0  0  0  0
    2.3661    7.0433    2.4756 C   0  0  0  0  0
    0.9306    7.0772    3.0262 C   0  0  0  0  0
    0.4857    5.7745    3.6478 C   0  0  0  0  0
   -0.2050    4.8270    2.8792 C   0  0  0  0  0
   -0.5966    3.6109    3.4387 C   0  0  0  0  0
   -0.3061    3.3311    4.7718 C   0  0  0  0  0
    0.3787    4.2668    5.5463 C   0  0  0  0  0
    0.7760    5.4825    4.9867 C   0  0  0  0  0
    5.5965    5.1389   -0.8208 N   0  0  0  0  0
    5.8534    4.1337   -1.8879 C   0  0  0  0  0
    5.3296    4.5266   -3.2921 C   0  0  0  0  0
    5.8626    5.8167   -3.7955 N   0  0  0  0  0
    5.5290    6.8218   -2.7511 C   0  0  0  0  0
    6.0272    6.4605   -1.3268 C   0  0  0  0  0
    7.3203    5.7730   -4.1142 C   0  0  0  0  0
    7.7242    4.6364   -5.0905 C   0  0  0  0  0
    7.1765    4.8375   -6.5030 C   0  0  0  0  0
    7.6240    6.1764   -7.0819 C   0  0  0  0  0
    7.2807    7.3343   -6.1498 C   0  0  0  0  0
    7.8316    7.0944   -4.7439 C   0  0  0  0  0
    1.1810   -0.5913    1.1153 H   0  0  0  0  0
    1.5429   -0.1074    2.7770 H   0  0  0  0  0
    1.7480   -1.7922    2.2708 H   0  0  0  0  0
    3.9795   -0.2996    3.6637 H   0  0  0  0  0
    5.2827   -0.7586    2.5479 H   0  0  0  0  0
    4.0610   -1.9390    3.0139 H   0  0  0  0  0
    3.0843   -1.1923   -0.4969 H   0  0  0  0  0
    3.6755   -2.4120    0.6306 H   0  0  0  0  0
    4.7636   -1.1420    0.0501 H   0  0  0  0  0
    1.9887    0.9538   -0.3935 H   0  0  0  0  0
    2.3203    3.2447   -1.1570 H   0  0  0  0  0
    5.4055    3.7829    1.8003 H   0  0  0  0  0
    5.0615    1.5243    2.5976 H   0  0  0  0  0
    3.4983    5.2854   -1.1421 H   0  0  0  0  0
    4.0218    7.1708    0.3747 H   0  0  0  0  0
    4.6018    6.0561    1.6185 H   0  0  0  0  0
    2.3033    5.1834    1.6480 H   0  0  0  0  0
    2.6310    8.0612    2.1646 H   0  0  0  0  0
    3.0585    6.7484    3.2742 H   0  0  0  0  0
    0.2296    7.3696    2.2337 H   0  0  0  0  0
    0.8605    7.8686    3.7846 H   0  0  0  0  0
   -0.4311    5.0313    1.8349 H   0  0  0  0  0
   -1.1255    2.8812    2.8312 H   0  0  0  0  0
   -0.6112    2.3833    5.2069 H   0  0  0  0  0
    0.6053    4.0476    6.5861 H   0  0  0  0  0
    1.3130    6.2001    5.6030 H   0  0  0  0  0
    5.4633    3.1447   -1.6282 H   0  0  0  0  0
    6.9385    3.9804   -1.9408 H   0  0  0  0  0
    5.5092    3.7138   -4.0013 H   0  0  0  0  0
    4.2343    4.6016   -3.2566 H   0  0  0  0  0
    5.8910    7.8171   -3.0230 H   0  0  0  0  0
    4.4364    6.9320   -2.7231 H   0  0  0  0  0
    7.1247    6.4642   -1.3278 H   0  0  0  0  0
    5.7740    7.2681   -0.6356 H   0  0  0  0  0
    7.8938    5.6107   -3.1948 H   0  0  0  0  0
    7.4363    3.6507   -4.7137 H   0  0  0  0  0
    8.8211    4.6036   -5.1460 H   0  0  0  0  0
    7.5299    4.0270   -7.1509 H   0  0  0  0  0
    6.0816    4.7849   -6.4953 H   0  0  0  0  0
    8.7089    6.1542   -7.2456 H   0  0  0  0  0
    7.1607    6.3342   -8.0617 H   0  0  0  0  0
    7.7021    8.2618   -6.5540 H   0  0  0  0  0
    6.1933    7.4686   -6.1111 H   0  0  0  0  0
    8.9278    7.0487   -4.8023 H   0  0  0  0  0
    7.6193    7.9607   -4.1117 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  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  7  8  2  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 45  1  0  0  0
 10 46  1  0  0  0
 11 22  1  0  0  0
 11 12  1  0  0  0
 11 47  1  0  0  0
 12 13  1  0  0  0
 12 48  1  0  0  0
 12 49  1  0  0  0
 13 14  1  0  0  0
 13 50  1  0  0  0
 14 15  1  0  0  0
 14 51  1  0  0  0
 14 52  1  0  0  0
 15 16  1  0  0  0
 15 53  1  0  0  0
 15 54  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 55  1  0  0  0
 18 19  2  0  0  0
 18 56  1  0  0  0
 19 20  1  0  0  0
 19 57  1  0  0  0
 20 21  2  0  0  0
 20 58  1  0  0  0
 21 59  1  0  0  0
 22 27  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 60  1  0  0  0
 23 61  1  0  0  0
 24 25  1  0  0  0
 24 62  1  0  0  0
 24 63  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  1  0  0  0
 26 64  1  0  0  0
 26 65  1  0  0  0
 27 66  1  0  0  0
 27 67  1  0  0  0
 28 33  1  0  0  0
 28 29  1  0  0  0
 28 68  1  0  0  0
 29 30  1  0  0  0
 29 69  1  0  0  0
 29 70  1  0  0  0
 30 31  1  0  0  0
 30 71  1  0  0  0
 30 72  1  0  0  0
 31 32  1  0  0  0
 31 73  1  0  0  0
 31 74  1  0  0  0
 32 33  1  0  0  0
 32 75  1  0  0  0
 32 76  1  0  0  0
 33 77  1  0  0  0
 33 78  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL365596

>  <PubChem CID>
44401206

>  <Formula>
C30H45N3

>  <Molecular Weight>
447.711000

>  <IUPAC Name>
2-(4-tert-butylphenyl)-2-(4-cyclohexylpiperazin-1-yl)-N-(2-phenylethyl)ethanamine

>  <XlogP>
6.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C)(C)C1=CC=C(C=C1)C(CNCCC2=CC=CC=C2)N3CCN(CC3)C4CCCCC4

>  <Isomeric SMILES>
CC(C)(C)C1=CC=C(C=C1)C(CNCCC2=CC=CC=C2)N3CCN(CC3)C4CCCCC4

>  <InChI Std. ID>
InChI=1S/C30H45N3/c1-30(2,3)27-16-14-26(15-17-27)29(24-31-19-18-25-10-6-4-7-11-25)33-22-20-32(21-23-33)28-12-8-5-9-13-28/h4,6-7,10-11,14-17,28-29,31H,5,8-9,12-13,18-24H2,1-3H3

>  <InChI Key>
BRLXSTZIVYPJNE-UHFFFAOYSA-N

