
 CHEMBL2304010

 87 90  0  0  0  0  0  0  0  0999 V2000
    3.7651   -1.1315   -0.1106 C   0  0  0  0  0
    3.5652   -0.0424   -1.1644 C   0  0  0  0  0
    2.2603   -0.3159   -1.9221 C   0  0  0  0  0
    3.5558    1.3603   -0.5196 C   0  0  0  0  0
    4.9219    1.6954    0.1281 C   0  0  0  0  0
    5.9662    1.6727   -0.5205 O   0  0  0  0  0
    4.8496    2.1058    1.4399 N   0  0  0  0  0
    6.0254    2.5437    2.2096 C   0  0  0  0  0
    5.8062    3.9921    2.7042 C   0  0  0  0  0
    6.2417    4.3822    3.7866 O   0  0  0  0  0
    5.1098    4.8248    1.8530 N   0  0  0  0  0
    4.7207    6.1759    2.2742 C   0  0  0  0  0
    5.6431    7.2633    1.6596 C   0  0  0  0  0
    6.6478    7.6087    2.2988 O   0  0  0  0  0
    5.4540    7.7818    0.3950 N   0  0  0  0  0
    6.3482    8.8375   -0.0625 C   0  0  0  0  0
    5.5344    9.6152   -1.0804 C   0  0  0  0  0
    4.6944    8.5292   -1.7287 C   0  0  0  0  0
    4.3593    7.5897   -0.5594 C   0  0  0  0  0
    4.2234    6.1612   -1.1033 C   0  0  0  0  0
    5.0443    5.2699   -0.9021 O   0  0  0  0  0
    3.0495    5.9373   -1.7893 N   0  0  0  0  0
    2.7666    4.6258   -2.3774 C   0  0  0  0  0
    2.7213    3.5743   -1.2364 C   0  0  0  0  0
    2.1662    3.7686   -0.1571 O   0  0  0  0  0
    3.3592    2.3885   -1.5434 N   0  0  0  0  0
    1.4509    4.6220   -3.2159 C   0  0  0  0  0
    1.1616    3.2475   -3.8375 C   0  0  0  0  0
    0.2237    5.0389   -2.3763 C   0  0  0  0  0
    1.5541    5.9149   -4.5719 S   0  0  0  0  0
    2.8967    5.2709   -5.6079 C   0  0  0  0  0
    3.2094    6.3475    2.1921 C   0  0  0  0  0
    2.6982    7.6426    2.7508 C   0  0  0  0  0
    1.5748    8.0844    2.5628 O   0  0  0  0  0
    3.5503    8.2941    3.5485 O   0  0  0  0  0
    6.2544    1.6784    3.4662 C   0  0  0  0  0
    6.4744    0.2201    3.2243 C   0  0  0  0  0
    7.6650   -0.4107    2.9661 C   0  0  0  0  0
    7.4738   -1.7515    2.8728 N   0  0  0  0  0
    6.1426   -2.0393    3.0680 C   0  0  0  0  0
    5.4745   -3.2693    3.0685 C   0  0  0  0  0
    4.0969   -3.2579    3.3037 C   0  0  0  0  0
    3.4183   -2.0651    3.5400 C   0  0  0  0  0
    4.1023   -0.8440    3.5441 C   0  0  0  0  0
    5.4906   -0.8228    3.2954 C   0  0  0  0  0
    9.2519    0.1682    2.7911 Cl  0  0  0  0  0
    4.7331   -1.0256    0.3840 H   0  0  0  0  0
    3.7385   -2.1273   -0.5652 H   0  0  0  0  0
    2.9769   -1.0885    0.6495 H   0  0  0  0  0
    4.3919   -0.1127   -1.8834 H   0  0  0  0  0
    1.3888   -0.1910   -1.2701 H   0  0  0  0  0
    2.2443   -1.3378   -2.3158 H   0  0  0  0  0
    2.1477    0.3603   -2.7751 H   0  0  0  0  0
    2.7564    1.4276    0.2271 H   0  0  0  0  0
    3.9390    2.3219    1.8269 H   0  0  0  0  0
    6.9161    2.5330    1.5710 H   0  0  0  0  0
    5.1082    4.5990    0.8568 H   0  0  0  0  0
    4.9439    6.2424    3.3489 H   0  0  0  0  0
    6.6886    9.4767    0.7580 H   0  0  0  0  0
    7.2174    8.3587   -0.5271 H   0  0  0  0  0
    4.8802   10.3336   -0.5712 H   0  0  0  0  0
    6.1576   10.1610   -1.7929 H   0  0  0  0  0
    3.7976    8.9278   -2.2128 H   0  0  0  0  0
    5.2858    8.0138   -2.4968 H   0  0  0  0  0
    3.4297    7.9083   -0.0798 H   0  0  0  0  0
    2.5234    6.7290   -2.1441 H   0  0  0  0  0
    3.6231    4.3813   -3.0173 H   0  0  0  0  0
    4.1130    2.4420   -2.2222 H   0  0  0  0  0
    2.0341    2.8356   -4.3533 H   0  0  0  0  0
    0.3287    3.2896   -4.5496 H   0  0  0  0  0
    0.8744    2.5228   -3.0666 H   0  0  0  0  0
    0.3434    6.0294   -1.9226 H   0  0  0  0  0
    0.0372    4.3293   -1.5635 H   0  0  0  0  0
   -0.6901    5.0618   -2.9833 H   0  0  0  0  0
    2.9986    5.9174   -6.4839 H   0  0  0  0  0
    2.6793    4.2621   -5.9647 H   0  0  0  0  0
    3.8468    5.2847   -5.0700 H   0  0  0  0  0
    2.7288    5.5454    2.7681 H   0  0  0  0  0
    2.8439    6.2458    1.1702 H   0  0  0  0  0
    3.0610    9.0737    3.8860 H   0  0  0  0  0
    5.3990    1.7938    4.1465 H   0  0  0  0  0
    7.1196    2.0639    4.0235 H   0  0  0  0  0
    8.2027   -2.4296    2.7052 H   0  0  0  0  0
    6.0013   -4.2023    2.8949 H   0  0  0  0  0
    3.5480   -4.1969    3.3064 H   0  0  0  0  0
    2.3467   -2.0802    3.7225 H   0  0  0  0  0
    3.5615    0.0784    3.7330 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  4  1  0  0  0
  2  3  1  0  0  0
  2 50  1  0  0  0
  3 51  1  0  0  0
  3 52  1  0  0  0
  3 53  1  0  0  0
  4 26  1  0  0  0
  4  5  1  0  0  0
  4 54  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 55  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  8 56  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 57  1  0  0  0
 12 13  1  0  0  0
 12 32  1  0  0  0
 12 58  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 19  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 59  1  0  0  0
 16 60  1  0  0  0
 17 18  1  0  0  0
 17 61  1  0  0  0
 17 62  1  0  0  0
 18 19  1  0  0  0
 18 63  1  0  0  0
 18 64  1  0  0  0
 19 20  1  0  0  0
 19 65  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 66  1  0  0  0
 23 24  1  0  0  0
 23 27  1  0  0  0
 23 67  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 68  1  0  0  0
 27 30  1  0  0  0
 27 29  1  0  0  0
 27 28  1  0  0  0
 28 69  1  0  0  0
 28 70  1  0  0  0
 28 71  1  0  0  0
 29 72  1  0  0  0
 29 73  1  0  0  0
 29 74  1  0  0  0
 30 31  1  0  0  0
 31 75  1  0  0  0
 31 76  1  0  0  0
 31 77  1  0  0  0
 32 33  1  0  0  0
 32 78  1  0  0  0
 32 79  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 80  1  0  0  0
 36 37  1  0  0  0
 36 81  1  0  0  0
 36 82  1  0  0  0
 37 45  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 38 46  1  0  0  0
 39 40  1  0  0  0
 39 83  1  0  0  0
 40 45  1  0  0  0
 40 41  2  0  0  0
 41 42  1  0  0  0
 41 84  1  0  0  0
 42 43  2  0  0  0
 42 85  1  0  0  0
 43 44  1  0  0  0
 43 86  1  0  0  0
 44 45  2  0  0  0
 44 87  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2304010

>  <PubChem CID>
71719080

>  <Formula>
C31H41ClN6O7S

>  <Molecular Weight>
677.214000

>  <IUPAC Name>
2-[(3R,6S,9R,12R,15S)-6-[(2-chloro-1H-indol-3-yl)methyl]-12-(2-methylsulfanylpropan-2-yl)-2,5,8,11,14-pentaoxo-9-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetic acid

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)C1C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N1)C(C)(C)SC)CC(=O)O)CC3=C(NC4=CC=CC=C43)Cl

>  <Isomeric SMILES>
CC(C)[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N1)C(C)(C)SC)CC(=O)O)CC3=C(NC4=CC=CC=C43)Cl

>  <InChI Std. ID>
InChI=1S/C31H41ClN6O7S/c1-15(2)23-28(43)34-19(13-17-16-9-6-7-10-18(16)33-25(17)32)26(41)35-20(14-22(39)40)30(45)38-12-8-11-21(38)27(42)37-24(29(44)36-23)31(3,4)46-5/h6-7,9-10,15,19-21,23-24,33H,8,11-14H2,1-5H3,(H,34,43)(H,35,41)(H,36,44)(H,37,42)(H,39,40)/t19-,20+,21-,23+,24+/m0/s1

>  <InChI Key>
HPPWWHKGYGQMCU-OJKLRCKNSA-N

