
 CHEMBL2304018

 83 86  0  0  0  0  0  0  0  0999 V2000
    1.6265    0.2593   -1.4431 C   0  0  0  0  0
    3.1316    0.3486   -1.1696 C   0  0  0  0  0
    3.9086    0.1637   -2.4758 C   0  0  0  0  0
    3.4748    1.6553   -0.4258 C   0  0  0  0  0
    4.9559    1.7033    0.0071 C   0  0  0  0  0
    5.7930    2.3669   -0.6038 O   0  0  0  0  0
    5.2586    0.9482    1.1278 N   0  0  0  0  0
    6.2828    1.4799    2.0333 C   0  0  0  0  0
    5.4826    2.4198    2.9655 C   0  0  0  0  0
    4.3092    2.1694    3.2439 O   0  0  0  0  0
    6.1611    3.5245    3.4352 N   0  0  0  0  0
    5.4516    4.8164    3.6225 C   0  0  0  0  0
    5.5143    5.4548    2.2095 C   0  0  0  0  0
    6.5123    5.2721    1.5010 O   0  0  0  0  0
    4.5037    6.2741    1.7962 N   0  0  0  0  0
    4.5051    6.8866    0.4700 C   0  0  0  0  0
    3.0513    7.2538    0.1072 C   0  0  0  0  0
    2.4905    8.1931    0.6803 O   0  0  0  0  0
    2.3818    6.4955   -0.8261 N   0  0  0  0  0
    1.0916    6.9262   -1.3240 C   0  0  0  0  0
    1.0641    6.3825   -2.7396 C   0  0  0  0  0
    1.7703    5.0412   -2.6013 C   0  0  0  0  0
    2.8316    5.2734   -1.5096 C   0  0  0  0  0
    2.8662    4.0410   -0.5757 C   0  0  0  0  0
    2.5977    4.0958    0.6220 O   0  0  0  0  0
    3.2175    2.8612   -1.2160 N   0  0  0  0  0
    5.3526    8.1585    0.4699 C   0  0  0  0  0
    5.3170    8.7609   -0.9009 C   0  0  0  0  0
    5.6523    8.2085   -1.9365 O   0  0  0  0  0
    4.8075   10.0036   -0.9201 O   0  0  0  0  0
    4.0837    4.7167    4.3133 C   0  0  0  0  0
    3.4964    6.0153    4.7936 C   0  0  0  0  0
    4.0168    6.9205    5.6854 C   0  0  0  0  0
    3.1677    7.9714    5.8369 N   0  0  0  0  0
    2.0467    7.7731    5.0657 C   0  0  0  0  0
    0.9110    8.5740    4.8978 C   0  0  0  0  0
   -0.0863    8.1111    4.0344 C   0  0  0  0  0
    0.0478    6.8956    3.3697 C   0  0  0  0  0
    1.1880    6.1059    3.5494 C   0  0  0  0  0
    2.2137    6.5496    4.4123 C   0  0  0  0  0
    5.4566    6.9566    6.5858 Cl  0  0  0  0  0
    7.0419    0.3990    2.8220 C   0  0  0  0  0
    6.1321   -0.5346    3.6260 C   0  0  0  0  0
    7.9286   -0.4249    1.8837 C   0  0  0  0  0
    1.0559    0.3447   -0.5122 H   0  0  0  0  0
    1.3723   -0.7026   -1.9013 H   0  0  0  0  0
    1.2919    1.0516   -2.1212 H   0  0  0  0  0
    3.3950   -0.4933   -0.5156 H   0  0  0  0  0
    3.6717    0.9458   -3.2041 H   0  0  0  0  0
    3.6609   -0.8008   -2.9335 H   0  0  0  0  0
    4.9886    0.1724   -2.3007 H   0  0  0  0  0
    2.8671    1.7086    0.4866 H   0  0  0  0  0
    4.4463    0.6029    1.6319 H   0  0  0  0  0
    6.9945    2.0877    1.4616 H   0  0  0  0  0
    7.0725    3.6683    3.0079 H   0  0  0  0  0
    6.1331    5.4146    4.2366 H   0  0  0  0  0
    3.6550    6.3761    2.3385 H   0  0  0  0  0
    4.9223    6.1723   -0.2436 H   0  0  0  0  0
    0.3183    6.4656   -0.6996 H   0  0  0  0  0
    0.9796    8.0140   -1.2937 H   0  0  0  0  0
    0.0505    6.2928   -3.1394 H   0  0  0  0  0
    1.6418    7.0344   -3.4061 H   0  0  0  0  0
    1.0407    4.2791   -2.2985 H   0  0  0  0  0
    2.2174    4.7114   -3.5442 H   0  0  0  0  0
    3.8224    5.4443   -1.9413 H   0  0  0  0  0
    3.8119    2.9671   -2.0313 H   0  0  0  0  0
    6.3977    7.9542    0.7286 H   0  0  0  0  0
    4.9844    8.8833    1.2062 H   0  0  0  0  0
    4.7641   10.2470   -1.8686 H   0  0  0  0  0
    4.1638    4.0516    5.1836 H   0  0  0  0  0
    3.3610    4.2568    3.6314 H   0  0  0  0  0
    3.3329    8.7706    6.4312 H   0  0  0  0  0
    0.8032    9.5249    5.4086 H   0  0  0  0  0
   -0.9771    8.7134    3.8739 H   0  0  0  0  0
   -0.7350    6.5585    2.6949 H   0  0  0  0  0
    1.2782    5.1651    3.0106 H   0  0  0  0  0
    7.7016    0.9059    3.5389 H   0  0  0  0  0
    5.4521   -1.0967    2.9777 H   0  0  0  0  0
    5.5324    0.0214    4.3528 H   0  0  0  0  0
    6.7298   -1.2608    4.1877 H   0  0  0  0  0
    7.3325   -0.9837    1.1544 H   0  0  0  0  0
    8.5277   -1.1457    2.4505 H   0  0  0  0  0
    8.6202    0.2218    1.3335 H   0  0  0  0  0
  1  2  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  1 47  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 48  1  0  0  0
  3 49  1  0  0  0
  3 50  1  0  0  0
  3 51  1  0  0  0
  4 26  1  0  0  0
  4  5  1  0  0  0
  4 52  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 53  1  0  0  0
  8  9  1  0  0  0
  8 42  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 13  1  0  0  0
 12 31  1  0  0  0
 12 56  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 57  1  0  0  0
 16 17  1  0  0  0
 16 27  1  0  0  0
 16 58  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 59  1  0  0  0
 20 60  1  0  0  0
 21 22  1  0  0  0
 21 61  1  0  0  0
 21 62  1  0  0  0
 22 23  1  0  0  0
 22 63  1  0  0  0
 22 64  1  0  0  0
 23 24  1  0  0  0
 23 65  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 66  1  0  0  0
 27 28  1  0  0  0
 27 67  1  0  0  0
 27 68  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 69  1  0  0  0
 31 32  1  0  0  0
 31 70  1  0  0  0
 31 71  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 72  1  0  0  0
 35 40  1  0  0  0
 35 36  2  0  0  0
 36 37  1  0  0  0
 36 73  1  0  0  0
 37 38  2  0  0  0
 37 74  1  0  0  0
 38 39  1  0  0  0
 38 75  1  0  0  0
 39 40  2  0  0  0
 39 76  1  0  0  0
 42 44  1  0  0  0
 42 43  1  0  0  0
 42 77  1  0  0  0
 43 78  1  0  0  0
 43 79  1  0  0  0
 43 80  1  0  0  0
 44 81  1  0  0  0
 44 82  1  0  0  0
 44 83  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2304018

>  <PubChem CID>
71716644

>  <Formula>
C30H39ClN6O7

>  <Molecular Weight>
631.127000

>  <IUPAC Name>
2-[(3R,6S,9R,12S,15S)-6-[(2-chloro-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>
2.8

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
7

>  <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)Cl)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)Cl)C(C)C

>  <InChI Std. ID>
InChI=1S/C30H39ClN6O7/c1-14(2)23-28(42)33-19(12-17-16-8-5-6-9-18(16)32-25(17)31)26(40)34-20(13-22(38)39)30(44)37-11-7-10-21(37)27(41)35-24(15(3)4)29(43)36-23/h5-6,8-9,14-15,19-21,23-24,32H,7,10-13H2,1-4H3,(H,33,42)(H,34,40)(H,35,41)(H,36,43)(H,38,39)/t19-,20+,21-,23+,24-/m0/s1

>  <InChI Key>
DLCXMDVICFLWKF-SKWRHMBASA-N

