
 CHEMBL384626

 70 73  0  0  0  0  0  0  0  0999 V2000
    7.0659   -5.2465    1.3217 C   0  0  0  0  0
    6.7440   -3.7894    1.1286 C   0  0  0  0  0
    5.6093   -3.3787    0.3972 C   0  0  0  0  0
    5.4008   -2.0106    0.1585 C   0  0  0  0  0
    6.3089   -1.0661    0.6344 C   0  0  0  0  0
    7.3786   -1.4625    1.4375 C   0  0  0  0  0
    7.6051   -2.8197    1.6657 C   0  0  0  0  0
    6.1041    0.2460    0.2623 O   0  0  0  0  0
    7.1954    0.9182   -0.2689 C   0  0  0  0  0
    7.3301    2.2871    0.0387 C   0  0  0  0  0
    8.4901    2.9570   -0.3758 C   0  0  0  0  0
    9.4823    2.2782   -1.1025 C   0  0  0  0  0
    9.2833    0.9472   -1.4846 C   0  0  0  0  0
    8.1388    0.2723   -1.0789 C   0  0  0  0  0
   10.7763    2.9047   -1.4833 C   0  0  0  0  0
   11.3344    2.5743   -2.5241 O   0  0  0  0  0
   11.3219    3.7837   -0.5741 N   0  0  0  0  0
   12.6489    4.3479   -0.7691 C   0  0  0  0  0
   12.6176    5.6171   -1.6366 C   0  0  0  0  0
   13.9240    6.2843   -1.7485 N   0  0  0  0  0
   14.9082    5.5000   -2.4991 C   0  0  0  0  0
   15.9825    6.5284   -2.8121 C   0  0  0  0  0
   15.2314    7.8459   -2.9495 C   0  0  0  0  0
   13.8127    7.5510   -2.4801 C   0  0  0  0  0
    6.2821    2.8906    0.7715 N   0  0  0  0  0
    6.2496    4.1453    1.3515 C   0  0  0  0  0
    7.1616    4.9661    1.2769 O   0  0  0  0  0
    5.1301    4.3462    2.1754 N   0  0  0  0  0
    5.1559    5.4930    3.0796 C   0  0  0  0  0
    3.8300    3.8409    1.8908 C   0  0  0  0  0
    3.2633    3.9825    0.6196 C   0  0  0  0  0
    1.9376    3.5973    0.3976 C   0  0  0  0  0
    1.1868    3.0358    1.4305 C   0  0  0  0  0
    1.7568    2.8649    2.6904 C   0  0  0  0  0
    3.0684    3.2816    2.9238 C   0  0  0  0  0
    4.6324   -4.3756   -0.1619 C   0  0  0  0  0
    6.2591   -5.7519    1.8600 H   0  0  0  0  0
    7.9876   -5.3826    1.8975 H   0  0  0  0  0
    7.2160   -5.7289    0.3497 H   0  0  0  0  0
    4.5523   -1.6766   -0.4315 H   0  0  0  0  0
    8.0670   -0.7288    1.8485 H   0  0  0  0  0
    8.4753   -3.1174    2.2476 H   0  0  0  0  0
    8.6330    4.0098   -0.1535 H   0  0  0  0  0
   10.0361    0.4266   -2.0733 H   0  0  0  0  0
    8.0116   -0.7685   -1.3692 H   0  0  0  0  0
   10.8443    3.9811    0.2959 H   0  0  0  0  0
   13.2876    3.5830   -1.2257 H   0  0  0  0  0
   13.0500    4.5719    0.2253 H   0  0  0  0  0
   11.9094    6.3161   -1.1719 H   0  0  0  0  0
   12.2111    5.3775   -2.6280 H   0  0  0  0  0
   14.4878    5.1017   -3.4311 H   0  0  0  0  0
   15.3186    4.6717   -1.9135 H   0  0  0  0  0
   16.6999    6.5984   -1.9853 H   0  0  0  0  0
   16.5408    6.2776   -3.7195 H   0  0  0  0  0
   15.7054    8.6191   -2.3350 H   0  0  0  0  0
   15.2316    8.1946   -3.9880 H   0  0  0  0  0
   13.4277    8.3523   -1.8413 H   0  0  0  0  0
   13.1543    7.4597   -3.3533 H   0  0  0  0  0
    5.5138    2.2769    1.0108 H   0  0  0  0  0
    6.1839    5.7805    3.3187 H   0  0  0  0  0
    4.6447    5.2533    4.0167 H   0  0  0  0  0
    4.6604    6.3407    2.5939 H   0  0  0  0  0
    3.8183    4.4557   -0.1874 H   0  0  0  0  0
    1.4815    3.7541   -0.5769 H   0  0  0  0  0
    0.1549    2.7392    1.2568 H   0  0  0  0  0
    1.1768    2.4188    3.4950 H   0  0  0  0  0
    3.4977    3.1478    3.9131 H   0  0  0  0  0
    3.7907   -3.8784   -0.6556 H   0  0  0  0  0
    4.2199   -4.9944    0.6412 H   0  0  0  0  0
    5.1230   -5.0144   -0.9026 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  4  5  2  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 41  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 25  1  0  0  0
 11 12  2  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 44  1  0  0  0
 14 45  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 18 48  1  0  0  0
 19 20  1  0  0  0
 19 49  1  0  0  0
 19 50  1  0  0  0
 20 24  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 51  1  0  0  0
 21 52  1  0  0  0
 22 23  1  0  0  0
 22 53  1  0  0  0
 22 54  1  0  0  0
 23 24  1  0  0  0
 23 55  1  0  0  0
 23 56  1  0  0  0
 24 57  1  0  0  0
 24 58  1  0  0  0
 25 26  1  0  0  0
 25 59  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 30  1  0  0  0
 28 29  1  0  0  0
 29 60  1  0  0  0
 29 61  1  0  0  0
 29 62  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 63  1  0  0  0
 32 33  2  0  0  0
 32 64  1  0  0  0
 33 34  1  0  0  0
 33 65  1  0  0  0
 34 35  2  0  0  0
 34 66  1  0  0  0
 35 67  1  0  0  0
 36 68  1  0  0  0
 36 69  1  0  0  0
 36 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL384626

>  <PubChem CID>
11663109

>  <Formula>
C29H34N4O3

>  <Molecular Weight>
486.616000

>  <IUPAC Name>
4-(3,4-dimethylphenoxy)-3-[[methyl(phenyl)carbamoyl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide

>  <XlogP>
4.700

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(C=C(C=C1)OC2=C(C=C(C=C2)C(=O)NCCN3CCCC3)NC(=O)N(C)C4=CC=CC=C4)C

>  <Isomeric SMILES>
CC1=C(C=C(C=C1)OC2=C(C=C(C=C2)C(=O)NCCN3CCCC3)NC(=O)N(C)C4=CC=CC=C4)C

>  <InChI Std. ID>
InChI=1S/C29H34N4O3/c1-21-11-13-25(19-22(21)2)36-27-14-12-23(28(34)30-15-18-33-16-7-8-17-33)20-26(27)31-29(35)32(3)24-9-5-4-6-10-24/h4-6,9-14,19-20H,7-8,15-18H2,1-3H3,(H,30,34)(H,31,35)

>  <InChI Key>
LDTSYWQDZCFPED-UHFFFAOYSA-N

