
 CHEMBL222789

 76 81  0  0  0  0  0  0  0  0999 V2000
    2.4131    0.6524    1.3505 C   0  0  0  0  0
    1.6686   -0.5280    0.7255 C   0  0  0  0  0
    0.2681   -0.1098    0.2664 C   0  0  0  0  0
    2.4376   -1.0333   -0.5252 C   0  0  0  0  0
    2.8531   -0.2787   -1.4048 O   0  0  0  0  0
    2.4833   -2.4011   -0.6297 N   0  0  0  0  0
    3.2144   -3.1062   -1.6685 C   0  0  0  0  0
    4.5540   -3.6735   -1.1521 C   0  0  0  0  0
    5.5536   -2.6107   -0.7996 C   0  0  0  0  0
    5.7257   -2.0354    0.4452 C   0  0  0  0  0
    6.7044   -1.0861    0.3480 N   0  0  0  0  0
    7.1981   -1.0397   -0.9343 C   0  0  0  0  0
    8.1982   -0.2299   -1.4874 C   0  0  0  0  0
    8.4969   -0.4019   -2.8421 C   0  0  0  0  0
    7.8226   -1.3473   -3.6100 C   0  0  0  0  0
    6.8250   -2.1456   -3.0400 C   0  0  0  0  0
    6.4995   -1.9918   -1.6771 C   0  0  0  0  0
    2.2975   -4.2120   -2.1016 C   0  0  0  0  0
    2.0746   -5.3328   -1.4447 N   0  0  0  0  0
    1.0420   -5.9877   -2.0544 N   0  0  0  0  0
    0.6282   -5.2579   -3.0699 C   0  0  0  0  0
    1.4814   -4.1851   -3.2138 N   0  0  0  0  0
    1.4516   -3.1573   -4.2416 C   0  0  0  0  0
    2.6581   -3.1309   -5.1649 C   0  0  0  0  0
    3.7273   -4.0395   -5.1049 C   0  0  0  0  0
    4.8431   -3.8914   -5.9361 C   0  0  0  0  0
    4.8920   -2.8497   -6.8564 C   0  0  0  0  0
    3.8240   -1.9664   -6.9702 C   0  0  0  0  0
    2.7157   -2.1062   -6.1289 C   0  0  0  0  0
    6.4205   -2.6251   -7.9431 Br  0  0  0  0  0
   -0.6307   -5.5096   -3.8314 C   0  0  0  0  0
   -1.8320   -4.9999   -3.0229 C   0  0  0  0  0
   -3.1539   -5.2253   -3.6909 C   0  0  0  0  0
   -3.7042   -6.4504   -4.0174 C   0  0  0  0  0
   -4.9391   -6.2389   -4.5679 N   0  0  0  0  0
   -5.2216   -4.8939   -4.5985 C   0  0  0  0  0
   -6.3658   -4.2258   -5.0523 C   0  0  0  0  0
   -6.3885   -2.8323   -4.9460 C   0  0  0  0  0
   -5.3090   -2.1386   -4.4068 C   0  0  0  0  0
   -4.1718   -2.8233   -3.9585 C   0  0  0  0  0
   -4.1206   -4.2300   -4.0556 C   0  0  0  0  0
    1.5405   -1.6182    1.7340 N   0  0  0  0  0
    3.4150    0.3576    1.6854 H   0  0  0  0  0
    1.8725    1.0545    2.2167 H   0  0  0  0  0
    2.5400    1.4695    0.6323 H   0  0  0  0  0
   -0.3453    0.2391    1.1068 H   0  0  0  0  0
   -0.2588   -0.9403   -0.2165 H   0  0  0  0  0
    0.3224    0.7028   -0.4679 H   0  0  0  0  0
    2.2868   -2.9050    0.2328 H   0  0  0  0  0
    3.4156   -2.4147   -2.4920 H   0  0  0  0  0
    4.9918   -4.3329   -1.9132 H   0  0  0  0  0
    4.3834   -4.3038   -0.2685 H   0  0  0  0  0
    5.2164   -2.2087    1.3844 H   0  0  0  0  0
    7.0220   -0.4970    1.1040 H   0  0  0  0  0
    8.7240    0.5086   -0.8917 H   0  0  0  0  0
    9.2667    0.2135   -3.3019 H   0  0  0  0  0
    8.0690   -1.4661   -4.6618 H   0  0  0  0  0
    6.3074   -2.8784   -3.6475 H   0  0  0  0  0
    1.3603   -2.1957   -3.7207 H   0  0  0  0  0
    0.5514   -3.2907   -4.8456 H   0  0  0  0  0
    3.7337   -4.8693   -4.3993 H   0  0  0  0  0
    5.6759   -4.5872   -5.8435 H   0  0  0  0  0
    3.8485   -1.1577   -7.6954 H   0  0  0  0  0
    1.8996   -1.3922   -6.2220 H   0  0  0  0  0
   -0.7247   -6.5906   -3.9958 H   0  0  0  0  0
   -0.6108   -5.0551   -4.8262 H   0  0  0  0  0
   -1.7006   -3.9303   -2.8160 H   0  0  0  0  0
   -1.8567   -5.4935   -2.0417 H   0  0  0  0  0
   -3.3265   -7.4567   -3.8900 H   0  0  0  0  0
   -5.5672   -6.9631   -4.8868 H   0  0  0  0  0
   -7.2116   -4.7644   -5.4659 H   0  0  0  0  0
   -7.2644   -2.2847   -5.2851 H   0  0  0  0  0
   -5.3493   -1.0549   -4.3270 H   0  0  0  0  0
   -3.3432   -2.2674   -3.5310 H   0  0  0  0  0
    1.2490   -1.2080    2.6236 H   0  0  0  0  0
    0.7661   -2.2297    1.4652 H   0  0  0  0  0
  1  2  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  2 42  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 46  1  0  0  0
  3 47  1  0  0  0
  3 48  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 49  1  0  0  0
  7 18  1  0  0  0
  7  8  1  0  0  0
  7 50  1  0  0  0
  8  9  1  0  0  0
  8 51  1  0  0  0
  8 52  1  0  0  0
  9 17  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 53  1  0  0  0
 11 12  1  0  0  0
 11 54  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 55  1  0  0  0
 14 15  2  0  0  0
 14 56  1  0  0  0
 15 16  1  0  0  0
 15 57  1  0  0  0
 16 17  2  0  0  0
 16 58  1  0  0  0
 18 22  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 21 31  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 59  1  0  0  0
 23 60  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 61  1  0  0  0
 26 27  2  0  0  0
 26 62  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 63  1  0  0  0
 29 64  1  0  0  0
 31 32  1  0  0  0
 31 65  1  0  0  0
 31 66  1  0  0  0
 32 33  1  0  0  0
 32 67  1  0  0  0
 32 68  1  0  0  0
 33 41  1  0  0  0
 33 34  2  0  0  0
 34 35  1  0  0  0
 34 69  1  0  0  0
 35 36  1  0  0  0
 35 70  1  0  0  0
 36 41  1  0  0  0
 36 37  2  0  0  0
 37 38  1  0  0  0
 37 71  1  0  0  0
 38 39  2  0  0  0
 38 72  1  0  0  0
 39 40  1  0  0  0
 39 73  1  0  0  0
 40 41  2  0  0  0
 40 74  1  0  0  0
 42 75  1  0  0  0
 42 76  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL222789

>  <PubChem CID>
16113471

>  <Formula>
C33H34BrN7O

>  <Molecular Weight>
624.587000

>  <IUPAC Name>
2-amino-N-[(1R)-1-[4-[(4-bromophenyl)methyl]-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)(C(=O)NC(CC1=CNC2=CC=CC=C21)C3=NN=C(N3CC4=CC=C(C=C4)Br)CCC5=CNC6=CC=CC=C65)N

>  <Isomeric SMILES>
CC(C)(C(=O)N[C@H](CC1=CNC2=CC=CC=C21)C3=NN=C(N3CC4=CC=C(C=C4)Br)CCC5=CNC6=CC=CC=C65)N

>  <InChI Std. ID>
InChI=1S/C33H34BrN7O/c1-33(2,35)32(42)38-29(17-23-19-37-28-10-6-4-8-26(23)28)31-40-39-30(41(31)20-21-11-14-24(34)15-12-21)16-13-22-18-36-27-9-5-3-7-25(22)27/h3-12,14-15,18-19,29,36-37H,13,16-17,20,35H2,1-2H3,(H,38,42)/t29-/m1/s1

>  <InChI Key>
ARHSHAJHTRTUQE-GDLZYMKVSA-N

