
 CHEMBL2304014

 84 87  0  0  0  0  0  0  0  0999 V2000
    3.3165   -1.1983   -0.7142 C   0  0  0  0  0
    3.2044    0.0437   -1.6051 C   0  0  0  0  0
    1.7887    0.0919   -2.1977 C   0  0  0  0  0
    3.5201    1.3531   -0.8487 C   0  0  0  0  0
    4.9557    1.3828   -0.2698 C   0  0  0  0  0
    5.8881    1.9323   -0.8547 O   0  0  0  0  0
    5.0974    0.7451    0.9493 N   0  0  0  0  0
    6.0574    1.2843    1.9210 C   0  0  0  0  0
    5.1663    2.2753    2.7089 C   0  0  0  0  0
    3.9631    2.0622    2.8605 O   0  0  0  0  0
    5.8065    3.3971    3.1801 N   0  0  0  0  0
    5.1523    4.7169    3.1452 C   0  0  0  0  0
    5.4513    5.1986    1.7009 C   0  0  0  0  0
    6.5222    4.8865    1.1649 O   0  0  0  0  0
    4.5762    6.0460    1.0744 N   0  0  0  0  0
    4.8353    6.4491   -0.3177 C   0  0  0  0  0
    3.5180    7.0030   -0.8993 C   0  0  0  0  0
    3.0856    8.0961   -0.5192 O   0  0  0  0  0
    2.7887    6.2096   -1.7592 N   0  0  0  0  0
    1.6033    6.7316   -2.4108 C   0  0  0  0  0
    1.5800    6.0171   -3.7490 C   0  0  0  0  0
    2.1166    4.6346   -3.4073 C   0  0  0  0  0
    3.1537    4.8914   -2.3003 C   0  0  0  0  0
    3.0652    3.7583   -1.2513 C   0  0  0  0  0
    2.6991    3.9416   -0.0926 O   0  0  0  0  0
    3.4227    2.5143   -1.7437 N   0  0  0  0  0
    5.9174    7.5321   -0.3859 C   0  0  0  0  0
    6.3020    7.7909   -1.8130 C   0  0  0  0  0
    5.8945    7.2093   -2.8049 O   0  0  0  0  0
    7.2121    8.7789   -1.9203 O   0  0  0  0  0
    3.7013    4.8091    3.6306 C   0  0  0  0  0
    3.3957    4.3834    5.0557 C   0  0  0  0  0
    4.2381    4.0222    6.1003 C   0  0  0  0  0
    3.4672    3.6971    7.1858 N   0  0  0  0  0
    2.1381    3.8890    6.9149 C   0  0  0  0  0
    1.0198    3.7170    7.7391 C   0  0  0  0  0
   -0.2339    3.9996    7.1935 C   0  0  0  0  0
   -0.3584    4.4285    5.8748 C   0  0  0  0  0
    0.7732    4.5853    5.0632 C   0  0  0  0  0
    2.0543    4.3147    5.5907 C   0  0  0  0  0
    5.6568    3.9573    6.1735 C   0  0  0  0  0
    6.8123    3.9099    6.2748 N   0  0  0  0  0
    6.6519    0.1799    2.8110 C   0  0  0  0  0
    7.5033   -0.7801    1.9712 C   0  0  0  0  0
    7.5134    0.7476    3.9427 C   0  0  0  0  0
    4.3544   -1.3891   -0.4258 H   0  0  0  0  0
    2.9668   -2.0921   -1.2422 H   0  0  0  0  0
    2.7168   -1.0904    0.1961 H   0  0  0  0  0
    3.9138   -0.0735   -2.4349 H   0  0  0  0  0
    1.0380    0.2387   -1.4132 H   0  0  0  0  0
    1.5525   -0.8416   -2.7198 H   0  0  0  0  0
    1.6855    0.9046   -2.9236 H   0  0  0  0  0
    2.8113    1.4915   -0.0230 H   0  0  0  0  0
    4.2213    0.4827    1.3949 H   0  0  0  0  0
    6.8445    1.8401    1.3986 H   0  0  0  0  0
    6.7872    3.4660    2.9201 H   0  0  0  0  0
    5.7677    5.3684    3.7788 H   0  0  0  0  0
    3.6020    6.0416    1.3586 H   0  0  0  0  0
    5.1703    5.5651   -0.8664 H   0  0  0  0  0
    0.7384    6.4578   -1.7968 H   0  0  0  0  0
    1.6354    7.8196   -2.5208 H   0  0  0  0  0
    0.5823    5.9894   -4.1957 H   0  0  0  0  0
    2.2591    6.5125   -4.4534 H   0  0  0  0  0
    1.2943    4.0030   -3.0479 H   0  0  0  0  0
    2.5577    4.1371   -4.2769 H   0  0  0  0  0
    4.1677    4.9438   -2.7096 H   0  0  0  0  0
    4.0907    2.5150   -2.5079 H   0  0  0  0  0
    6.8210    7.2130    0.1446 H   0  0  0  0  0
    5.5710    8.4690    0.0642 H   0  0  0  0  0
    7.3915    8.8521   -2.8807 H   0  0  0  0  0
    3.0368    4.2661    2.9475 H   0  0  0  0  0
    3.3867    5.8596    3.5558 H   0  0  0  0  0
    3.8274    3.3812    8.0757 H   0  0  0  0  0
    1.1155    3.3802    8.7664 H   0  0  0  0  0
   -1.1237    3.8815    7.8079 H   0  0  0  0  0
   -1.3438    4.6432    5.4686 H   0  0  0  0  0
    0.6579    4.9162    4.0351 H   0  0  0  0  0
    5.8378   -0.3988    3.2670 H   0  0  0  0  0
    8.3305   -0.2512    1.4846 H   0  0  0  0  0
    6.9064   -1.2656    1.1927 H   0  0  0  0  0
    7.9316   -1.5701    2.5975 H   0  0  0  0  0
    8.2928    1.4128    3.5558 H   0  0  0  0  0
    8.0033   -0.0566    4.5023 H   0  0  0  0  0
    6.9051    1.3085    4.6580 H   0  0  0  0  0
  1  2  1  0  0  0
  1 46  1  0  0  0
  1 47  1  0  0  0
  1 48  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 49  1  0  0  0
  3 50  1  0  0  0
  3 51  1  0  0  0
  3 52  1  0  0  0
  4 26  1  0  0  0
  4  5  1  0  0  0
  4 53  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 54  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  8 55  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 56  1  0  0  0
 12 13  1  0  0  0
 12 31  1  0  0  0
 12 57  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 58  1  0  0  0
 16 17  1  0  0  0
 16 27  1  0  0  0
 16 59  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 23  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 60  1  0  0  0
 20 61  1  0  0  0
 21 22  1  0  0  0
 21 62  1  0  0  0
 21 63  1  0  0  0
 22 23  1  0  0  0
 22 64  1  0  0  0
 22 65  1  0  0  0
 23 24  1  0  0  0
 23 66  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 67  1  0  0  0
 27 28  1  0  0  0
 27 68  1  0  0  0
 27 69  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 70  1  0  0  0
 31 32  1  0  0  0
 31 71  1  0  0  0
 31 72  1  0  0  0
 32 40  1  0  0  0
 32 33  2  0  0  0
 33 34  1  0  0  0
 33 41  1  0  0  0
 34 35  1  0  0  0
 34 73  1  0  0  0
 35 40  1  0  0  0
 35 36  2  0  0  0
 36 37  1  0  0  0
 36 74  1  0  0  0
 37 38  2  0  0  0
 37 75  1  0  0  0
 38 39  1  0  0  0
 38 76  1  0  0  0
 39 40  2  0  0  0
 39 77  1  0  0  0
 41 42  3  0  0  0
 43 45  1  0  0  0
 43 44  1  0  0  0
 43 78  1  0  0  0
 44 79  1  0  0  0
 44 80  1  0  0  0
 44 81  1  0  0  0
 45 82  1  0  0  0
 45 83  1  0  0  0
 45 84  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2304014

>  <PubChem CID>
71719081

>  <Formula>
C31H39N7O7

>  <Molecular Weight>
621.695000

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

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C31H39N7O7/c1-15(2)25-29(43)34-20(12-18-17-8-5-6-9-19(17)33-22(18)14-32)27(41)35-21(13-24(39)40)31(45)38-11-7-10-23(38)28(42)36-26(16(3)4)30(44)37-25/h5-6,8-9,15-16,20-21,23,25-26,33H,7,10-13H2,1-4H3,(H,34,43)(H,35,41)(H,36,42)(H,37,44)(H,39,40)/t20-,21+,23-,25+,26-/m0/s1

>  <InChI Key>
BFPMHXBUFKGOAP-CLOLZIAHSA-N

