
 CHEMBL366544

 82 85  0  0  0  0  0  0  0  0999 V2000
   15.4761    0.4332    8.3123 C   0  0  0  0  0
   14.1828    1.0411    7.7513 C   0  0  0  0  0
   13.8639    2.3816    8.4466 C   0  0  0  0  0
   14.1502    3.6259    7.6033 C   0  0  0  0  0
   15.3649    3.4539    6.7075 C   0  0  0  0  0
   15.2602    2.2438    5.7754 C   0  0  0  0  0
   14.2518    1.1702    6.2181 C   0  0  0  0  0
   12.9259    1.4511    5.6675 N   0  0  0  0  0
   12.5041    0.9842    4.4558 C   0  0  0  0  0
   13.1010    0.1641    3.7721 O   0  0  0  0  0
   11.3360    1.5822    4.0633 N   0  0  0  0  0
   10.7241    1.2918    2.7608 C   0  0  0  0  0
    9.2158    1.5994    2.8006 C   0  0  0  0  0
    8.4014    0.8008    3.8389 C   0  0  0  0  0
    6.9468    1.2825    3.8278 C   0  0  0  0  0
    8.4483   -0.7051    3.5810 C   0  0  0  0  0
   11.4057    2.1283    1.6387 C   0  0  0  0  0
   10.7787    2.8012    0.8219 O   0  0  0  0  0
   12.7741    2.0064    1.5837 N   0  0  0  0  0
   13.5837    2.6316    0.5534 C   0  0  0  0  0
   14.9288    3.1787    1.0731 C   0  0  0  0  0
   15.8768    2.2640    1.8036 C   0  0  0  0  0
   15.7838    0.9056    2.0286 C   0  0  0  0  0
   16.8347    0.5082    2.8078 N   0  0  0  0  0
   17.6704    1.5716    3.0574 C   0  0  0  0  0
   18.8665    1.6504    3.7878 C   0  0  0  0  0
   19.4964    2.8936    3.8835 C   0  0  0  0  0
   18.9524    4.0189    3.2729 C   0  0  0  0  0
   17.7563    3.9297    2.5518 C   0  0  0  0  0
   17.0977    2.6862    2.4376 C   0  0  0  0  0
   17.0080   -0.8324    3.3192 C   0  0  0  0  0
   13.7368    1.7082   -0.6296 C   0  0  0  0  0
   14.1237    0.4442   -0.6501 N   0  0  0  0  0
   14.2211    0.0965   -1.9914 C   0  0  0  0  0
   13.8180    1.1479   -2.7889 C   0  0  0  0  0
   13.4844    2.1467   -1.9104 N   0  0  0  0  0
   13.7225    1.2937   -4.2584 C   0  0  0  0  0
   14.7021   -1.2257   -2.3922 C   0  0  0  0  0
   14.8785   -1.5963   -3.5425 O   0  0  0  0  0
   14.9132   -2.0224   -1.3080 O   0  0  0  0  0
   15.7203   -0.5046    7.8023 H   0  0  0  0  0
   15.3618    0.2090    9.3785 H   0  0  0  0  0
   16.3303    1.1086    8.2054 H   0  0  0  0  0
   13.3786    0.3363    8.0040 H   0  0  0  0  0
   14.4122    2.4544    9.3942 H   0  0  0  0  0
   12.8013    2.3982    8.7211 H   0  0  0  0  0
   13.2765    3.8647    6.9852 H   0  0  0  0  0
   14.2925    4.4882    8.2651 H   0  0  0  0  0
   15.5213    4.3604    6.1106 H   0  0  0  0  0
   16.2586    3.3512    7.3357 H   0  0  0  0  0
   15.0187    2.5902    4.7642 H   0  0  0  0  0
   16.2571    1.7905    5.7137 H   0  0  0  0  0
   14.5723    0.2124    5.7887 H   0  0  0  0  0
   12.2863    2.0210    6.2004 H   0  0  0  0  0
   11.1988    2.5181    4.4145 H   0  0  0  0  0
   10.8907    0.2372    2.5127 H   0  0  0  0  0
    8.7880    1.4248    1.8042 H   0  0  0  0  0
    9.0813    2.6710    3.0047 H   0  0  0  0  0
    8.8039    0.9914    4.8413 H   0  0  0  0  0
    6.4837    1.1275    2.8472 H   0  0  0  0  0
    6.8892    2.3503    4.0646 H   0  0  0  0  0
    6.3506    0.7449    4.5727 H   0  0  0  0  0
    7.7755   -1.2380    4.2620 H   0  0  0  0  0
    9.4546   -1.1032    3.7422 H   0  0  0  0  0
    8.1459   -0.9420    2.5554 H   0  0  0  0  0
   13.1959    1.2521    2.1234 H   0  0  0  0  0
   13.0232    3.5092    0.2027 H   0  0  0  0  0
   14.6946    3.9996    1.7668 H   0  0  0  0  0
   15.4759    3.6307    0.2346 H   0  0  0  0  0
   15.0367    0.1830    1.7301 H   0  0  0  0  0
   19.2946    0.7768    4.2682 H   0  0  0  0  0
   20.4255    2.9798    4.4420 H   0  0  0  0  0
   19.4600    4.9766    3.3553 H   0  0  0  0  0
   17.3418    4.8163    2.0822 H   0  0  0  0  0
   16.1571   -1.4515    3.0227 H   0  0  0  0  0
   17.0601   -0.7825    4.4100 H   0  0  0  0  0
   17.9305   -1.2441    2.9032 H   0  0  0  0  0
   13.1334    3.0640   -2.1564 H   0  0  0  0  0
   13.0808    2.1371   -4.5349 H   0  0  0  0  0
   13.2999    0.3919   -4.7123 H   0  0  0  0  0
   14.7145    1.4641   -4.6878 H   0  0  0  0  0
   14.6885   -1.4759   -0.5193 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 44  1  0  0  0
  3  4  1  0  0  0
  3 45  1  0  0  0
  3 46  1  0  0  0
  4  5  1  0  0  0
  4 47  1  0  0  0
  4 48  1  0  0  0
  5  6  1  0  0  0
  5 49  1  0  0  0
  5 50  1  0  0  0
  6  7  1  0  0  0
  6 51  1  0  0  0
  6 52  1  0  0  0
  7  8  1  0  0  0
  7 53  1  0  0  0
  8  9  1  0  0  0
  8 54  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 55  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 12 56  1  0  0  0
 13 14  1  0  0  0
 13 57  1  0  0  0
 13 58  1  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
 14 59  1  0  0  0
 15 60  1  0  0  0
 15 61  1  0  0  0
 15 62  1  0  0  0
 16 63  1  0  0  0
 16 64  1  0  0  0
 16 65  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 66  1  0  0  0
 20 32  1  0  0  0
 20 21  1  0  0  0
 20 67  1  0  0  0
 21 22  1  0  0  0
 21 68  1  0  0  0
 21 69  1  0  0  0
 22 30  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 23 70  1  0  0  0
 24 25  1  0  0  0
 24 31  1  0  0  0
 25 30  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 26 71  1  0  0  0
 27 28  2  0  0  0
 27 72  1  0  0  0
 28 29  1  0  0  0
 28 73  1  0  0  0
 29 30  2  0  0  0
 29 74  1  0  0  0
 31 75  1  0  0  0
 31 76  1  0  0  0
 31 77  1  0  0  0
 32 36  1  0  0  0
 32 33  2  0  0  0
 33 34  1  0  0  0
 34 35  2  0  0  0
 34 38  1  0  0  0
 35 36  1  0  0  0
 35 37  1  0  0  0
 36 78  1  0  0  0
 37 79  1  0  0  0
 37 80  1  0  0  0
 37 81  1  0  0  0
 38 40  1  0  0  0
 38 39  2  0  0  0
 40 82  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL366544

>  <PubChem CID>
44385621

>  <Formula>
C30H42N6O4

>  <Molecular Weight>
550.704000

>  <IUPAC Name>
5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[(2S)-4-methyl-2-[(2-methylcyclohexyl)carbamoylamino]pentanoyl]amino]ethyl]-1H-imidazole-4-carboxylic acid

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1CCCCC1NC(=O)NC(CC(C)C)C(=O)NC(CC2=CN(C3=CC=CC=C32)C)C4=NC(=C(N4)C)C(=O)O

>  <Isomeric SMILES>
CC1CCCCC1NC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC2=CN(C3=CC=CC=C32)C)C4=NC(=C(N4)C)C(=O)O

>  <InChI Std. ID>
InChI=1S/C30H42N6O4/c1-17(2)14-24(34-30(40)33-22-12-8-6-10-18(22)3)28(37)32-23(27-31-19(4)26(35-27)29(38)39)15-20-16-36(5)25-13-9-7-11-21(20)25/h7,9,11,13,16-18,22-24H,6,8,10,12,14-15H2,1-5H3,(H,31,35)(H,32,37)(H,38,39)(H2,33,34,40)/t18?,22?,23-,24+/m1/s1

>  <InChI Key>
BWWBBAYBFCKZRO-KJMRNSNESA-N

