
 CHEMBL504838

 86 89  0  0  0  0  0  0  0  0999 V2000
    1.5225   -2.1881   -1.3991 C   0  0  0  0  0
    3.0306   -2.1650   -1.1046 C   0  0  0  0  0
    3.4916   -1.0621   -0.1082 C   0  0  0  0  0
    3.8509   -1.3735    1.0346 O   0  0  0  0  0
    3.5334    0.2589   -0.5557 N   0  0  0  0  0
    2.9767    0.6517   -1.8442 C   0  0  0  0  0
    1.5259    0.3433   -1.8269 C   0  0  0  0  0
    0.8808   -0.8684   -1.6714 C   0  0  0  0  0
   -0.5235   -0.6116   -1.7631 C   0  0  0  0  0
   -1.6734   -1.4265   -1.7376 C   0  0  0  0  0
   -2.9393   -0.8326   -1.7992 C   0  0  0  0  0
   -3.0708    0.5524   -1.8682 C   0  0  0  0  0
   -1.9460    1.3819   -1.8962 C   0  0  0  0  0
   -0.6883    0.7694   -1.8569 C   0  0  0  0  0
    0.5684    1.3252   -1.8729 N   0  0  0  0  0
    4.1400    1.3009    0.3019 C   0  0  0  0  0
    5.3852    1.9496   -0.3425 C   0  0  0  0  0
    6.4808    0.9236   -0.6613 C   0  0  0  0  0
    7.8029    1.5541   -1.1128 C   0  0  0  0  0
    7.6978    2.3101   -2.4370 C   0  0  0  0  0
    9.0132    2.7879   -2.8454 N   0  0  0  0  0
    3.1343    2.3944    0.7588 C   0  0  0  0  0
    2.1406    2.7216    0.1131 O   0  0  0  0  0
    3.4779    3.0143    1.9452 N   0  0  0  0  0
    2.5666    3.9004    2.6336 C   0  0  0  0  0
    2.7272    5.3446    2.2423 C   0  0  0  0  0
    1.8783    5.9133    1.2812 C   0  0  0  0  0
    1.9752    7.2677    0.9582 C   0  0  0  0  0
    2.9302    8.0662    1.5834 C   0  0  0  0  0
    3.7955    7.5085    2.5232 C   0  0  0  0  0
    3.6985    6.1534    2.8491 C   0  0  0  0  0
    3.4509   -3.4554   -0.5399 N   0  0  0  0  0
    3.6078   -4.5789   -1.3253 C   0  0  0  0  0
    3.4568   -4.5164   -2.5407 O   0  0  0  0  0
    4.0268   -5.8260   -0.5522 C   0  0  0  0  0
    3.6620   -7.1787   -1.1362 C   0  0  0  0  0
    3.6719   -7.4470   -2.5121 C   0  0  0  0  0
    3.3733   -8.7219   -3.0014 C   0  0  0  0  0
    3.0938   -9.7619   -2.1210 C   0  0  0  0  0
    3.1142   -9.5271   -0.7496 C   0  0  0  0  0
    3.3979   -8.2479   -0.2614 C   0  0  0  0  0
   -2.5408    1.0655    4.2044 C   0  0  0  0  0
   -3.2443    1.0774    5.2075 O   0  0  0  0  0
   -2.4602    2.1813    3.1557 C   0  0  0  0  0
   -3.6395    2.4052    2.5193 F   0  0  0  0  0
   -2.0522    3.3701    3.6746 F   0  0  0  0  0
   -1.5526    1.8573    2.1875 F   0  0  0  0  0
   -1.7203    0.0048    3.9269 O   0  0  0  0  0
    1.3340   -2.8480   -2.2561 H   0  0  0  0  0
    1.0019   -2.6436   -0.5458 H   0  0  0  0  0
    3.5953   -2.0308   -2.0349 H   0  0  0  0  0
    3.4798    0.0860   -2.6355 H   0  0  0  0  0
    3.1589    1.7114   -2.0447 H   0  0  0  0  0
   -1.5814   -2.5071   -1.6795 H   0  0  0  0  0
   -3.8268   -1.4604   -1.7904 H   0  0  0  0  0
   -4.0629    0.9966   -1.9048 H   0  0  0  0  0
   -2.0498    2.4606   -1.9491 H   0  0  0  0  0
    0.7598    2.3190   -1.8445 H   0  0  0  0  0
    4.4801    0.8178    1.2265 H   0  0  0  0  0
    5.7917    2.7083    0.3378 H   0  0  0  0  0
    5.0997    2.4841   -1.2552 H   0  0  0  0  0
    6.1328    0.2291   -1.4351 H   0  0  0  0  0
    6.6810    0.3239    0.2353 H   0  0  0  0  0
    8.5430    0.7494   -1.2150 H   0  0  0  0  0
    8.1742    2.2237   -0.3268 H   0  0  0  0  0
    7.0241    3.1671   -2.3417 H   0  0  0  0  0
    7.2986    1.6527   -3.2166 H   0  0  0  0  0
    9.3900    3.4190   -2.1395 H   0  0  0  0  0
    8.9277    3.3346   -3.7016 H   0  0  0  0  0
    4.3279    2.7486    2.4234 H   0  0  0  0  0
    2.7542    3.7870    3.7077 H   0  0  0  0  0
    1.5355    3.5695    2.4605 H   0  0  0  0  0
    1.1251    5.3011    0.7879 H   0  0  0  0  0
    1.2992    7.7001    0.2250 H   0  0  0  0  0
    2.9979    9.1233    1.3396 H   0  0  0  0  0
    4.5395    8.1337    3.0105 H   0  0  0  0  0
    4.3724    5.7396    3.5951 H   0  0  0  0  0
    3.6299   -3.4804    0.4615 H   0  0  0  0  0
    3.5734   -5.7542    0.4461 H   0  0  0  0  0
    5.1145   -5.7870   -0.4209 H   0  0  0  0  0
    3.9110   -6.6716   -3.2356 H   0  0  0  0  0
    3.3677   -8.8984   -4.0740 H   0  0  0  0  0
    2.8703  -10.7537   -2.5042 H   0  0  0  0  0
    2.9143  -10.3415   -0.0582 H   0  0  0  0  0
    3.4193   -8.0964    0.8159 H   0  0  0  0  0
   -1.2251    0.1270    3.0847 H   0  0  0  0  0
  1  8  1  0  0  0
  1  2  1  0  0  0
  1 49  1  0  0  0
  1 50  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 51  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 16  1  0  0  0
  6  7  1  0  0  0
  6 52  1  0  0  0
  6 53  1  0  0  0
  7 15  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 54  1  0  0  0
 11 12  2  0  0  0
 11 55  1  0  0  0
 12 13  1  0  0  0
 12 56  1  0  0  0
 13 14  2  0  0  0
 13 57  1  0  0  0
 14 15  1  0  0  0
 15 58  1  0  0  0
 16 22  1  0  0  0
 16 17  1  0  0  0
 16 59  1  0  0  0
 17 18  1  0  0  0
 17 60  1  0  0  0
 17 61  1  0  0  0
 18 19  1  0  0  0
 18 62  1  0  0  0
 18 63  1  0  0  0
 19 20  1  0  0  0
 19 64  1  0  0  0
 19 65  1  0  0  0
 20 21  1  0  0  0
 20 66  1  0  0  0
 20 67  1  0  0  0
 21 68  1  0  0  0
 21 69  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 24 70  1  0  0  0
 25 26  1  0  0  0
 25 71  1  0  0  0
 25 72  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 73  1  0  0  0
 28 29  2  0  0  0
 28 74  1  0  0  0
 29 30  1  0  0  0
 29 75  1  0  0  0
 30 31  2  0  0  0
 30 76  1  0  0  0
 31 77  1  0  0  0
 32 33  1  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
 35 80  1  0  0  0
 36 37  2  0  0  0
 36 41  1  0  0  0
 37 38  1  0  0  0
 37 81  1  0  0  0
 38 39  2  0  0  0
 38 82  1  0  0  0
 39 40  1  0  0  0
 39 83  1  0  0  0
 40 41  2  0  0  0
 40 84  1  0  0  0
 41 85  1  0  0  0
 42 48  1  0  0  0
 42 44  1  0  0  0
 42 43  2  0  0  0
 44 47  1  0  0  0
 44 46  1  0  0  0
 44 45  1  0  0  0
 48 86  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL504838

>  <PubChem CID>
16738361

>  <Formula>
C35H38F3N5O5

>  <Molecular Weight>
665.714000

>  <IUPAC Name>
(2S)-6-amino-N-benzyl-2-[(4R)-3-oxo-4-[(2-phenylacetyl)amino]-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]hexanamide;2,2,2-trifluoroacetic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1C(C(=O)N(CC2=C1C3=CC=CC=C3N2)C(CCCCN)C(=O)NCC4=CC=CC=C4)NC(=O)CC5=CC=CC=C5.C(=O)(C(F)(F)F)O

>  <Isomeric SMILES>
C1[C@H](C(=O)N(CC2=C1C3=CC=CC=C3N2)[C@@H](CCCCN)C(=O)NCC4=CC=CC=C4)NC(=O)CC5=CC=CC=C5.C(=O)(C(F)(F)F)O

>  <InChI Std. ID>
InChI=1S/C33H37N5O3.C2HF3O2/c34-18-10-9-17-30(32(40)35-21-24-13-5-2-6-14-24)38-22-29-26(25-15-7-8-16-27(25)36-29)20-28(33(38)41)37-31(39)19-23-11-3-1-4-12-23;3-2(4,5)1(6)7/h1-8,11-16,28,30,36H,9-10,17-22,34H2,(H,35,40)(H,37,39);(H,6,7)/t28-,30+;/m1./s1

>  <InChI Key>
AUTAZSRNKRMUDE-HAVJAKGFSA-N

