
 CHEMBL91278

 67 70  0  0  0  0  0  0  0  0999 V2000
    2.2481    0.3765    8.3110 C   0  0  0  0  0
    1.1099    0.1947    7.4207 N   0  0  0  0  0
   -0.1105    0.8798    7.8147 C   0  0  0  0  0
    1.1468   -0.4064    6.1583 C   0  0  0  0  0
    0.2083   -0.3290    5.3646 O   0  0  0  0  0
    2.3304   -1.1936    5.7317 C   0  0  0  0  0
    2.7978   -1.1202    4.4067 C   0  0  0  0  0
    3.8779   -1.8387    4.0073 N   0  0  0  0  0
    4.4449   -2.6960    4.8822 C   0  0  0  0  0
    3.9867   -2.8916    6.1697 C   0  0  0  0  0
    2.9031   -2.1354    6.5969 C   0  0  0  0  0
    2.1922   -0.2581    3.4660 N   0  0  0  0  0
    2.3488   -0.6679    2.0667 C   0  0  0  0  0
    1.5518   -1.9444    1.7587 C   0  0  0  0  0
    1.7149   -2.3705    0.2944 C   0  0  0  0  0
    1.2018   -3.7275    0.0437 N   0  0  0  0  0
   -0.2611   -3.8572    0.1766 C   0  0  0  0  0
   -1.0896   -3.1622   -0.9251 C   0  0  0  0  0
   -0.6652   -3.5411   -2.2960 N   0  0  0  0  0
    0.8022   -3.5292   -2.4875 C   0  0  0  0  0
    1.5568   -4.2001   -1.3107 C   0  0  0  0  0
   -1.4903   -3.1410   -3.3768 C   0  0  0  0  0
   -2.6574   -2.3729   -3.1346 C   0  0  0  0  0
   -3.5800   -2.0360   -4.1326 C   0  0  0  0  0
   -3.3884   -2.4832   -5.4251 C   0  0  0  0  0
   -2.2569   -3.2338   -5.7181 C   0  0  0  0  0
   -1.2874   -3.5214   -4.7335 C   0  0  0  0  0
   -0.2004   -4.2905   -5.0853 O   0  0  0  0  0
    0.4880   -3.9033   -6.2855 C   0  0  0  0  0
    1.6159   -2.9611   -5.9741 C   0  0  0  0  0
    3.0537   -3.3986   -6.1098 C   0  0  0  0  0
    2.4708   -2.4311   -7.0998 C   0  0  0  0  0
    2.2823    1.4183    8.6436 H   0  0  0  0  0
    3.1987    0.1492    7.8279 H   0  0  0  0  0
    2.1090   -0.2706    9.1826 H   0  0  0  0  0
   -0.9710    0.5597    7.2214 H   0  0  0  0  0
    0.0351    1.9558    7.6744 H   0  0  0  0  0
   -0.3152    0.6750    8.8698 H   0  0  0  0  0
    5.2955   -3.2496    4.4957 H   0  0  0  0  0
    4.4592   -3.6183    6.8206 H   0  0  0  0  0
    2.4978   -2.2938    7.5910 H   0  0  0  0  0
    1.2007   -0.1628    3.7156 H   0  0  0  0  0
    3.4067   -0.7785    1.7990 H   0  0  0  0  0
    1.9635    0.1465    1.4417 H   0  0  0  0  0
    0.4948   -1.7653    1.9895 H   0  0  0  0  0
    1.8814   -2.7632    2.4093 H   0  0  0  0  0
    2.7885   -2.3646    0.0662 H   0  0  0  0  0
    1.2490   -1.6258   -0.3610 H   0  0  0  0  0
   -0.5969   -3.5095    1.1597 H   0  0  0  0  0
   -0.5036   -4.9288    0.1625 H   0  0  0  0  0
   -2.1310   -3.4635   -0.7558 H   0  0  0  0  0
   -1.0163   -2.0746   -0.8004 H   0  0  0  0  0
    1.1141   -4.0942   -3.3631 H   0  0  0  0  0
    1.1447   -2.4955   -2.6100 H   0  0  0  0  0
    1.3569   -5.2803   -1.3474 H   0  0  0  0  0
    2.6382   -4.1040   -1.4692 H   0  0  0  0  0
   -2.8944   -2.0049   -2.1412 H   0  0  0  0  0
   -4.4598   -1.4502   -3.8806 H   0  0  0  0  0
   -4.1195   -2.2665   -6.1981 H   0  0  0  0  0
   -2.1642   -3.6282   -6.7255 H   0  0  0  0  0
   -0.1557   -3.4465   -7.0420 H   0  0  0  0  0
    0.8757   -4.8261   -6.7322 H   0  0  0  0  0
    1.3557   -2.2500   -5.1989 H   0  0  0  0  0
    3.2661   -4.4046   -6.4545 H   0  0  0  0  0
    3.7714   -3.0184   -5.3921 H   0  0  0  0  0
    2.7901   -1.3959   -7.0471 H   0  0  0  0  0
    2.2820   -2.7835   -8.1077 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 12  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
 10 11  2  0  0  0
 10 40  1  0  0  0
 11 41  1  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 13 44  1  0  0  0
 14 15  1  0  0  0
 14 45  1  0  0  0
 14 46  1  0  0  0
 15 16  1  0  0  0
 15 47  1  0  0  0
 15 48  1  0  0  0
 16 21  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 49  1  0  0  0
 17 50  1  0  0  0
 18 19  1  0  0  0
 18 51  1  0  0  0
 18 52  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  1  0  0  0
 20 53  1  0  0  0
 20 54  1  0  0  0
 21 55  1  0  0  0
 21 56  1  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 59  1  0  0  0
 26 27  2  0  0  0
 26 60  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 61  1  0  0  0
 29 62  1  0  0  0
 30 32  1  0  0  0
 30 31  1  0  0  0
 30 63  1  0  0  0
 31 32  1  0  0  0
 31 64  1  0  0  0
 31 65  1  0  0  0
 32 66  1  0  0  0
 32 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL91278

>  <PubChem CID>
10526964

>  <Formula>
C25H35N5O2

>  <Molecular Weight>
437.588000

>  <IUPAC Name>
2-[3-[4-[2-(cyclopropylmethoxy)phenyl]piperazin-1-yl]propylamino]-N,N-dimethylpyridine-3-carboxamide

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN(C)C(=O)C1=C(N=CC=C1)NCCCN2CCN(CC2)C3=CC=CC=C3OCC4CC4

>  <Isomeric SMILES>
CN(C)C(=O)C1=C(N=CC=C1)NCCCN2CCN(CC2)C3=CC=CC=C3OCC4CC4

>  <InChI Std. ID>
InChI=1S/C25H35N5O2/c1-28(2)25(31)21-7-5-12-26-24(21)27-13-6-14-29-15-17-30(18-16-29)22-8-3-4-9-23(22)32-19-20-10-11-20/h3-5,7-9,12,20H,6,10-11,13-19H2,1-2H3,(H,26,27)

>  <InChI Key>
OZYNWIFOAZCZEC-UHFFFAOYSA-N

