
 CHEMBL505263

 85 90  0  0  0  0  0  0  0  0999 V2000
   -0.4191    2.3134   -1.0024 C   0  0  0  0  0
    1.0436    1.8866   -1.0464 C   0  0  0  0  0
    1.4793    1.0244    0.1602 C   0  0  0  0  0
    0.6071   -0.2390    0.2733 C   0  0  0  0  0
    2.9835    0.6226    0.0630 C   0  0  0  0  0
    3.4396   -0.2255    1.2486 C   0  0  0  0  0
    3.6881   -1.4276    1.1057 O   0  0  0  0  0
    3.4500    0.2920    2.5119 N   0  0  0  0  0
    3.3586    1.6286    2.9364 C   0  0  0  0  0
    3.6953    2.7393    2.1528 C   0  0  0  0  0
    3.5755    4.0274    2.7120 C   0  0  0  0  0
    3.1343    4.2470    4.0204 C   0  0  0  0  0
    2.7918    3.1224    4.7742 C   0  0  0  0  0
    2.9371    1.8303    4.2560 C   0  0  0  0  0
    2.9168    5.5242    4.5566 N   0  0  0  0  0
    3.8346    6.6110    4.1747 C   0  0  0  0  0
    3.2822    7.4605    3.0070 C   0  0  0  0  0
    4.1308    8.6036    2.6009 N   0  0  0  0  0
    5.5111    8.2448    2.2397 C   0  0  0  0  0
    5.6294    7.4583    0.9341 C   0  0  0  0  0
    4.9800    8.2160   -0.2182 C   0  0  0  0  0
    3.5621    8.6526    0.1381 C   0  0  0  0  0
    3.5082    9.3605    1.4983 C   0  0  0  0  0
    4.2731    2.6428    0.8124 C   0  0  0  0  0
    5.2395    3.4197    0.3550 N   0  0  0  0  0
    5.5654    2.9360   -0.8813 C   0  0  0  0  0
    4.7096    1.9062   -1.2537 C   0  0  0  0  0
    3.9177    1.7152   -0.1401 N   0  0  0  0  0
    4.7938    1.2732   -2.5010 C   0  0  0  0  0
    5.8570    1.6469   -3.3332 C   0  0  0  0  0
    6.7862    2.6132   -2.9298 C   0  0  0  0  0
    6.6169    3.3137   -1.7261 C   0  0  0  0  0
    7.9950    2.8315   -3.7695 C   0  0  0  0  0
    7.9303    2.7507   -4.9897 O   0  0  0  0  0
    9.1586    3.0525   -3.0626 N   0  0  0  0  0
   10.4480    3.1327   -3.7070 C   0  0  0  0  0
   11.1969    1.8263   -3.6080 C   0  0  0  0  0
   11.8959    1.4795   -2.4390 C   0  0  0  0  0
   12.6037    0.2691   -2.3494 C   0  0  0  0  0
   12.6021   -0.5999   -3.4539 C   0  0  0  0  0
   11.8954   -0.2720   -4.6102 C   0  0  0  0  0
   11.1911    0.9288   -4.6839 C   0  0  0  0  0
   13.3652   -0.1082   -1.1041 C   0  0  0  0  0
   12.9662   -1.3038   -0.5874 F   0  0  0  0  0
   14.7044   -0.2265   -1.3261 F   0  0  0  0  0
   13.2348    0.7951   -0.0919 F   0  0  0  0  0
   -0.6240    3.0394   -1.7951 H   0  0  0  0  0
   -0.6667    2.7787   -0.0428 H   0  0  0  0  0
   -1.0909    1.4644   -1.1609 H   0  0  0  0  0
    1.6496    2.7989   -1.0804 H   0  0  0  0  0
    1.2282    1.3449   -1.9819 H   0  0  0  0  0
    1.3070    1.6155    1.0667 H   0  0  0  0  0
    0.6832   -0.8517   -0.6315 H   0  0  0  0  0
   -0.4457    0.0123    0.4295 H   0  0  0  0  0
    0.9030   -0.8577    1.1264 H   0  0  0  0  0
    3.0846   -0.0304   -0.8139 H   0  0  0  0  0
    3.5341   -0.4216    3.2279 H   0  0  0  0  0
    3.8489    4.8666    2.0814 H   0  0  0  0  0
    2.4192    3.2379    5.7894 H   0  0  0  0  0
    2.6790    0.9870    4.8924 H   0  0  0  0  0
    2.7975    5.4891    5.5668 H   0  0  0  0  0
    4.8274    6.2020    3.9609 H   0  0  0  0  0
    3.9529    7.2671    5.0465 H   0  0  0  0  0
    2.3116    7.8599    3.3325 H   0  0  0  0  0
    3.0596    6.8181    2.1516 H   0  0  0  0  0
    6.0070    7.7033    3.0513 H   0  0  0  0  0
    6.0886    9.1742    2.1416 H   0  0  0  0  0
    6.6869    7.2813    0.7063 H   0  0  0  0  0
    5.1637    6.4729    1.0384 H   0  0  0  0  0
    5.5832    9.1014   -0.4526 H   0  0  0  0  0
    4.9671    7.5907   -1.1178 H   0  0  0  0  0
    3.1836    9.3258   -0.6397 H   0  0  0  0  0
    2.9009    7.7782    0.1399 H   0  0  0  0  0
    4.0231   10.3265    1.4125 H   0  0  0  0  0
    2.4683    9.6065    1.7455 H   0  0  0  0  0
    4.1041    0.4931   -2.8057 H   0  0  0  0  0
    5.9863    1.1424   -4.2901 H   0  0  0  0  0
    7.2913    4.1028   -1.4172 H   0  0  0  0  0
    9.1546    2.9053   -2.0628 H   0  0  0  0  0
   11.0164    3.9202   -3.1995 H   0  0  0  0  0
   10.3354    3.4381   -4.7529 H   0  0  0  0  0
   11.8949    2.1624   -1.5899 H   0  0  0  0  0
   13.1499   -1.5404   -3.4106 H   0  0  0  0  0
   11.8934   -0.9542   -5.4579 H   0  0  0  0  0
   10.6347    1.1675   -5.5894 H   0  0  0  0  0
  1  2  1  0  0  0
  1 47  1  0  0  0
  1 48  1  0  0  0
  1 49  1  0  0  0
  2  3  1  0  0  0
  2 50  1  0  0  0
  2 51  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3 52  1  0  0  0
  4 53  1  0  0  0
  4 54  1  0  0  0
  4 55  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  5 56  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 57  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 24  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 58  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 59  1  0  0  0
 14 60  1  0  0  0
 15 16  1  0  0  0
 15 61  1  0  0  0
 16 17  1  0  0  0
 16 62  1  0  0  0
 16 63  1  0  0  0
 17 18  1  0  0  0
 17 64  1  0  0  0
 17 65  1  0  0  0
 18 23  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 66  1  0  0  0
 19 67  1  0  0  0
 20 21  1  0  0  0
 20 68  1  0  0  0
 20 69  1  0  0  0
 21 22  1  0  0  0
 21 70  1  0  0  0
 21 71  1  0  0  0
 22 23  1  0  0  0
 22 72  1  0  0  0
 22 73  1  0  0  0
 23 74  1  0  0  0
 23 75  1  0  0  0
 24 28  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 26 32  1  0  0  0
 27 28  1  0  0  0
 27 29  1  0  0  0
 29 30  2  0  0  0
 29 76  1  0  0  0
 30 31  1  0  0  0
 30 77  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 32 78  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 36  1  0  0  0
 35 79  1  0  0  0
 36 37  1  0  0  0
 36 80  1  0  0  0
 36 81  1  0  0  0
 37 38  2  0  0  0
 37 42  1  0  0  0
 38 39  1  0  0  0
 38 82  1  0  0  0
 39 40  2  0  0  0
 39 43  1  0  0  0
 40 41  1  0  0  0
 40 83  1  0  0  0
 41 42  2  0  0  0
 41 84  1  0  0  0
 42 85  1  0  0  0
 43 46  1  0  0  0
 43 45  1  0  0  0
 43 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL505263

>  <PubChem CID>
136036261

>  <Formula>
C35H39F3N6O2

>  <Molecular Weight>
632.732000

>  <IUPAC Name>
(7S)-7-butan-2-yl-6-oxo-2-(2-piperidin-1-ylethylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide

>  <XlogP>
6.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCC(C)C1C(=O)NC2=C(C=C(C=C2)NCCN3CCCCC3)C4=NC5=C(N14)C=CC(=C5)C(=O)NCC6=CC(=CC=C6)C(F)(F)F

>  <Isomeric SMILES>
CCC(C)[C@H]1C(=O)NC2=C(C=C(C=C2)NCCN3CCCCC3)C4=NC5=C(N14)C=CC(=C5)C(=O)NCC6=CC(=CC=C6)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C35H39F3N6O2/c1-3-22(2)31-34(46)42-28-12-11-26(39-14-17-43-15-5-4-6-16-43)20-27(28)32-41-29-19-24(10-13-30(29)44(31)32)33(45)40-21-23-8-7-9-25(18-23)35(36,37)38/h7-13,18-20,22,31,39H,3-6,14-17,21H2,1-2H3,(H,40,45)(H,42,46)/t22?,31-/m0/s1

>  <InChI Key>
FAYLESWWEBZCNO-NMBPHSMGSA-N

