
 CHEMBL401010

 67 69  0  0  0  0  0  0  0  0999 V2000
    0.7742    1.2427   -1.1774 C   0  0  0  0  0
    2.2545    1.0379   -1.0486 C   0  0  0  0  0
    3.1227    1.4440   -2.0698 C   0  0  0  0  0
    4.5102    1.2274   -1.9816 C   0  0  0  0  0
    5.0377    0.5886   -0.8401 C   0  0  0  0  0
    4.1553    0.1608    0.1675 C   0  0  0  0  0
    2.7811    0.3818    0.0648 C   0  0  0  0  0
    6.5168    0.3143   -0.6638 C   0  0  0  0  0
    6.8666   -1.0267   -1.1476 N   0  0  0  0  0
    8.3140   -1.2572   -1.0155 C   0  0  0  0  0
    8.7642   -2.6725   -1.4323 C   0  0  0  0  0
    8.5782   -2.8845   -2.9409 C   0  0  0  0  0
    9.4052   -2.4766   -3.7537 O   0  0  0  0  0
    7.4238   -3.5642   -3.2804 N   0  0  0  0  0
    7.0911   -3.9178   -4.6365 C   0  0  0  0  0
    5.6972   -3.5684   -5.1136 C   0  0  0  0  0
    6.8791   -2.8256   -5.6610 C   0  0  0  0  0
    7.6877   -5.2180   -5.1206 C   0  0  0  0  0
   10.1939   -2.8815   -1.2006 N   0  0  0  0  0
   10.7068   -3.2110    0.0258 C   0  0  0  0  0
   10.0202   -3.3004    1.0419 O   0  0  0  0  0
   12.2102   -3.4752    0.0134 C   0  0  0  0  0
   12.7137   -3.5845    1.3653 N   0  0  0  0  0
   14.0028   -3.9954    1.6011 C   0  0  0  0  0
   14.7593   -4.3349    0.6962 O   0  0  0  0  0
   14.4839   -3.9714    3.0122 C   0  0  0  0  0
   15.8706   -3.9976    3.2279 C   0  0  0  0  0
   16.4002   -3.9466    4.5269 C   0  0  0  0  0
   15.5170   -3.8727    5.6141 C   0  0  0  0  0
   14.1364   -3.8652    5.4081 C   0  0  0  0  0
   13.6189   -3.9207    4.1119 C   0  0  0  0  0
   17.8900   -3.9645    4.7627 C   0  0  0  0  0
   18.3268   -2.8393    5.3943 F   0  0  0  0  0
   18.2790   -5.0071    5.5483 F   0  0  0  0  0
   18.6269   -4.0612    3.6220 F   0  0  0  0  0
    5.3902    1.7026   -3.1055 C   0  0  0  0  0
    0.5493    2.0987   -1.8221 H   0  0  0  0  0
    0.3236    1.4456   -0.1999 H   0  0  0  0  0
    0.3089    0.3489   -1.6045 H   0  0  0  0  0
    2.7107    1.9380   -2.9484 H   0  0  0  0  0
    4.5427   -0.3561    1.0436 H   0  0  0  0  0
    2.1261    0.0360    0.8614 H   0  0  0  0  0
    6.7666    0.4082    0.4008 H   0  0  0  0  0
    7.1046    1.0821   -1.1803 H   0  0  0  0  0
    6.5920   -1.0828   -2.1300 H   0  0  0  0  0
    8.6018   -1.0998    0.0321 H   0  0  0  0  0
    8.8596   -0.5119   -1.6105 H   0  0  0  0  0
    8.2137   -3.4343   -0.8657 H   0  0  0  0  0
    6.8351   -3.9281   -2.5419 H   0  0  0  0  0
    5.0379   -3.0342   -4.4403 H   0  0  0  0  0
    5.1841   -4.2601   -5.7719 H   0  0  0  0  0
    7.1762   -3.0175   -6.6854 H   0  0  0  0  0
    7.0336   -1.7992   -5.3521 H   0  0  0  0  0
    7.3576   -5.4662   -6.1341 H   0  0  0  0  0
    7.3913   -6.0420   -4.4620 H   0  0  0  0  0
    8.7796   -5.1597   -5.1298 H   0  0  0  0  0
   10.8085   -2.7487   -2.0004 H   0  0  0  0  0
   12.7286   -2.6447   -0.4775 H   0  0  0  0  0
   12.4128   -4.4050   -0.5275 H   0  0  0  0  0
   12.1139   -3.2307    2.1005 H   0  0  0  0  0
   16.5441   -4.0515    2.3718 H   0  0  0  0  0
   15.9057   -3.8276    6.6309 H   0  0  0  0  0
   13.4614   -3.8203    6.2602 H   0  0  0  0  0
   12.5403   -3.9408    3.9905 H   0  0  0  0  0
    4.8003    2.1014   -3.9377 H   0  0  0  0  0
    5.9898    0.8762   -3.4996 H   0  0  0  0  0
    6.0505    2.5031   -2.7567 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 40  1  0  0  0
  4  5  2  0  0  0
  4 36  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
  8 43  1  0  0  0
  8 44  1  0  0  0
  9 10  1  0  0  0
  9 45  1  0  0  0
 10 11  1  0  0  0
 10 46  1  0  0  0
 10 47  1  0  0  0
 11 19  1  0  0  0
 11 12  1  0  0  0
 11 48  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 49  1  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  1  0  0  0
 16 50  1  0  0  0
 16 51  1  0  0  0
 17 52  1  0  0  0
 17 53  1  0  0  0
 18 54  1  0  0  0
 18 55  1  0  0  0
 18 56  1  0  0  0
 19 20  1  0  0  0
 19 57  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 58  1  0  0  0
 22 59  1  0  0  0
 23 24  1  0  0  0
 23 60  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 61  1  0  0  0
 28 29  2  0  0  0
 28 32  1  0  0  0
 29 30  1  0  0  0
 29 62  1  0  0  0
 30 31  2  0  0  0
 30 63  1  0  0  0
 31 64  1  0  0  0
 32 35  1  0  0  0
 32 34  1  0  0  0
 32 33  1  0  0  0
 36 65  1  0  0  0
 36 66  1  0  0  0
 36 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL401010

>  <PubChem CID>
44442557

>  <Formula>
C26H31F3N4O3

>  <Molecular Weight>
504.554000

>  <IUPAC Name>
N-[2-[[(2S)-3-[(2,4-dimethylphenyl)methylamino]-1-[(1-methylcyclopropyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=CC(=C(C=C1)CNCC(C(=O)NC2(CC2)C)NC(=O)CNC(=O)C3=CC(=CC=C3)C(F)(F)F)C

>  <Isomeric SMILES>
CC1=CC(=C(C=C1)CNC[C@@H](C(=O)NC2(CC2)C)NC(=O)CNC(=O)C3=CC(=CC=C3)C(F)(F)F)C

>  <InChI Std. ID>
InChI=1S/C26H31F3N4O3/c1-16-7-8-19(17(2)11-16)13-30-14-21(24(36)33-25(3)9-10-25)32-22(34)15-31-23(35)18-5-4-6-20(12-18)26(27,28)29/h4-8,11-12,21,30H,9-10,13-15H2,1-3H3,(H,31,35)(H,32,34)(H,33,36)/t21-/m0/s1

>  <InChI Key>
BBDNWXOVFUSDDU-NRFANRHFSA-N

