
 CHEMBL1790201

131134  0  0  0  0  0  0  0  0999 V2000
    5.5843    6.0643   -6.8374 C   0  0  0  0  0
    6.6579    6.7006   -5.9624 C   0  0  0  0  0
    7.7247    5.7022   -5.4577 C   0  0  0  0  0
    8.4136    4.9942   -6.6346 C   0  0  0  0  0
    8.7980    6.3251   -4.5178 C   0  0  0  0  0
    8.1880    6.8319   -3.1830 C   0  0  0  0  0
    7.2055    7.5625   -3.1017 O   0  0  0  0  0
    8.8943    6.4272   -2.0677 N   0  0  0  0  0
    8.4054    6.6755   -0.7093 C   0  0  0  0  0
    8.5787    8.1312   -0.2425 C   0  0  0  0  0
    9.9600    8.7310   -0.4896 C   0  0  0  0  0
   11.0609    7.9470    0.1847 C   0  0  0  0  0
   11.6059    6.9939   -0.3661 O   0  0  0  0  0
   11.3439    8.3712    1.4629 N   0  0  0  0  0
   12.4168    7.8048    2.2511 C   0  0  0  0  0
   13.5557    8.8064    2.4757 C   0  0  0  0  0
   14.0442    9.5600    1.2274 C   0  0  0  0  0
   14.4709    8.6386    0.0807 C   0  0  0  0  0
   15.9602    8.7373   -0.2782 C   0  0  0  0  0
   16.4271    7.4236   -0.7433 N   0  0  0  0  0
   16.9415    6.5356    0.1879 C   0  0  0  0  0
   17.5054    6.9116    1.2137 O   0  0  0  0  0
   16.9388    5.0591   -0.2414 C   0  0  0  0  0
   18.2179    4.7289   -1.0091 C   0  0  0  0  0
   17.7980    3.5646   -1.8923 C   0  0  0  0  0
   16.3825    3.9384   -2.3057 C   0  0  0  0  0
   15.8560    4.6874   -1.1714 N   0  0  0  0  0
   14.5553    4.6448   -0.6953 C   0  0  0  0  0
   14.3051    5.0901    0.4306 O   0  0  0  0  0
   13.4431    4.0110   -1.5673 C   0  0  0  0  0
   13.2761    4.6954   -2.9308 C   0  0  0  0  0
   12.9808    3.4595   -4.2581 S   0  0  0  0  0
   12.3475    4.6054   -5.8390 S   0  0  0  0  0
   13.9038    5.2065   -6.5802 C   0  0  0  0  0
   13.8208    6.7106   -6.8129 C   0  0  0  0  0
   13.9430    7.4720   -5.5110 C   0  0  0  0  0
   14.8724    7.2519   -4.7282 O   0  0  0  0  0
   13.0776    8.4825   -5.2159 N   0  0  0  0  0
   11.6724    8.6176   -5.6443 C   0  0  0  0  0
   10.8256    7.7321   -4.6966 C   0  0  0  0  0
   11.2233    7.3804   -3.5867 O   0  0  0  0  0
    9.5967    7.3496   -5.1797 N   0  0  0  0  0
   11.2492   10.0946   -5.5759 C   0  0  0  0  0
    9.8473   10.3457   -6.0751 C   0  0  0  0  0
    9.5777   10.4297   -7.4480 C   0  0  0  0  0
    8.2634   10.5661   -7.8978 C   0  0  0  0  0
    7.2203   10.6121   -6.9801 C   0  0  0  0  0
    7.4686   10.5449   -5.6146 C   0  0  0  0  0
    8.7826   10.4226   -5.1632 C   0  0  0  0  0
    5.9503   10.7091   -7.4646 O   0  0  0  0  0
   12.2040    4.1067   -0.7877 N   0  0  0  0  0
   11.2865    3.0892   -0.7032 C   0  0  0  0  0
   11.3532    2.0842   -1.4062 O   0  0  0  0  0
   10.1185    3.3406    0.2759 C   0  0  0  0  0
    9.3638    4.4609   -0.3137 N   0  0  0  0  0
    9.0105    5.6492    0.2838 C   0  0  0  0  0
    9.0550    5.8540    1.4947 O   0  0  0  0  0
   10.6219    3.5416    1.7050 C   0  0  0  0  0
   11.3281    2.3187    2.2381 C   0  0  0  0  0
   11.3608    1.2292    1.6831 O   0  0  0  0  0
   11.9171    2.4991    3.4557 N   0  0  0  0  0
   16.2039    9.8239   -1.3431 C   0  0  0  0  0
   15.4936   10.8181   -1.4667 O   0  0  0  0  0
   17.3750    9.6610   -2.0509 N   0  0  0  0  0
   17.8239   10.6420   -3.0264 C   0  0  0  0  0
   17.3061   10.3691   -4.4387 C   0  0  0  0  0
   17.3165   11.2053   -5.3373 O   0  0  0  0  0
   16.9833    9.0706   -4.7147 N   0  0  0  0  0
    5.1530    5.1817   -6.3549 H   0  0  0  0  0
    5.9842    5.7721   -7.8126 H   0  0  0  0  0
    4.7759    6.7809   -7.0164 H   0  0  0  0  0
    7.1260    7.5152   -6.5231 H   0  0  0  0  0
    6.1385    7.1552   -5.1154 H   0  0  0  0  0
    7.2004    4.9309   -4.8761 H   0  0  0  0  0
    9.2023    4.3239   -6.2806 H   0  0  0  0  0
    7.7061    4.3785   -7.1981 H   0  0  0  0  0
    8.8611    5.7147   -7.3279 H   0  0  0  0  0
    9.4955    5.5180   -4.2508 H   0  0  0  0  0
    9.9076    6.3481   -2.1923 H   0  0  0  0  0
    7.3279    6.4597   -0.7168 H   0  0  0  0  0
    8.3337    8.2101    0.8240 H   0  0  0  0  0
    7.8494    8.7598   -0.7686 H   0  0  0  0  0
    9.9775    9.7648   -0.1241 H   0  0  0  0  0
   10.1831    8.7918   -1.5599 H   0  0  0  0  0
   10.7747    9.0922    1.8843 H   0  0  0  0  0
   12.7865    6.8880    1.7846 H   0  0  0  0  0
   11.9879    7.5181    3.2172 H   0  0  0  0  0
   13.2215    9.5551    3.2054 H   0  0  0  0  0
   14.3999    8.2792    2.9367 H   0  0  0  0  0
   13.2389   10.2154    0.8728 H   0  0  0  0  0
   14.8608   10.2295    1.5218 H   0  0  0  0  0
   13.8635    8.8688   -0.8044 H   0  0  0  0  0
   14.2354    7.6040    0.3333 H   0  0  0  0  0
   16.5477    9.0223    0.6027 H   0  0  0  0  0
   15.8918    6.9982   -1.4932 H   0  0  0  0  0
   16.8372    4.4342    0.6547 H   0  0  0  0  0
   18.5428    5.5735   -1.6294 H   0  0  0  0  0
   19.0439    4.4700   -0.3395 H   0  0  0  0  0
   17.7837    2.6402   -1.3019 H   0  0  0  0  0
   18.4624    3.4156   -2.7475 H   0  0  0  0  0
   15.7811    3.0584   -2.5404 H   0  0  0  0  0
   16.3994    4.6137   -3.1676 H   0  0  0  0  0
   13.6999    2.9493   -1.6620 H   0  0  0  0  0
   14.1589    5.2721   -3.2093 H   0  0  0  0  0
   12.4244    5.3774   -2.9032 H   0  0  0  0  0
   14.0289    4.6944   -7.5404 H   0  0  0  0  0
   14.7628    4.9485   -5.9528 H   0  0  0  0  0
   14.6761    7.0216   -7.4267 H   0  0  0  0  0
   12.9322    6.9706   -7.3895 H   0  0  0  0  0
   13.2558    8.8335   -4.2790 H   0  0  0  0  0
   11.5591    8.2360   -6.6614 H   0  0  0  0  0
    9.2055    7.8181   -5.9888 H   0  0  0  0  0
   11.9449   10.7018   -6.1711 H   0  0  0  0  0
   11.3438   10.4682   -4.5475 H   0  0  0  0  0
   10.3834   10.3868   -8.1781 H   0  0  0  0  0
    8.0503   10.6301   -8.9616 H   0  0  0  0  0
    6.6606   10.5667   -4.8891 H   0  0  0  0  0
    8.9634   10.3478   -4.0917 H   0  0  0  0  0
    5.3330   10.7181   -6.7136 H   0  0  0  0  0
   12.0395    4.9881   -0.2948 H   0  0  0  0  0
    9.4546    2.4695    0.2239 H   0  0  0  0  0
    9.1925    4.4005   -1.3121 H   0  0  0  0  0
    9.7755    3.7229    2.3774 H   0  0  0  0  0
   11.3041    4.3969    1.7759 H   0  0  0  0  0
   12.4048    1.7140    3.8662 H   0  0  0  0  0
   11.9077    3.3823    3.9463 H   0  0  0  0  0
   17.9286    8.8294   -1.8769 H   0  0  0  0  0
   18.9165   10.6055   -3.0509 H   0  0  0  0  0
   17.4961   11.6409   -2.7226 H   0  0  0  0  0
   16.6158    8.4843   -3.9741 H   0  0  0  0  0
   16.5563    8.9096   -5.6168 H   0  0  0  0  0
  1  2  1  0  0  0
  1 69  1  0  0  0
  1 70  1  0  0  0
  1 71  1  0  0  0
  2  3  1  0  0  0
  2 72  1  0  0  0
  2 73  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3 74  1  0  0  0
  4 75  1  0  0  0
  4 76  1  0  0  0
  4 77  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  5 78  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 79  1  0  0  0
  9 10  1  0  0  0
  9 56  1  0  0  0
  9 80  1  0  0  0
 10 11  1  0  0  0
 10 81  1  0  0  0
 10 82  1  0  0  0
 11 12  1  0  0  0
 11 83  1  0  0  0
 11 84  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 85  1  0  0  0
 15 16  1  0  0  0
 15 86  1  0  0  0
 15 87  1  0  0  0
 16 17  1  0  0  0
 16 88  1  0  0  0
 16 89  1  0  0  0
 17 18  1  0  0  0
 17 90  1  0  0  0
 17 91  1  0  0  0
 18 19  1  0  0  0
 18 92  1  0  0  0
 18 93  1  0  0  0
 19 62  1  0  0  0
 19 20  1  0  0  0
 19 94  1  0  0  0
 20 21  1  0  0  0
 20 95  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 27  1  0  0  0
 23 24  1  0  0  0
 23 96  1  0  0  0
 24 25  1  0  0  0
 24 97  1  0  0  0
 24 98  1  0  0  0
 25 26  1  0  0  0
 25 99  1  0  0  0
 25100  1  0  0  0
 26 27  1  0  0  0
 26101  1  0  0  0
 26102  1  0  0  0
 27 28  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 51  1  0  0  0
 30 31  1  0  0  0
 30103  1  0  0  0
 31 32  1  0  0  0
 31104  1  0  0  0
 31105  1  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 34 35  1  0  0  0
 34106  1  0  0  0
 34107  1  0  0  0
 35 36  1  0  0  0
 35108  1  0  0  0
 35109  1  0  0  0
 36 38  1  0  0  0
 36 37  2  0  0  0
 38 39  1  0  0  0
 38110  1  0  0  0
 39 43  1  0  0  0
 39 40  1  0  0  0
 39111  1  0  0  0
 40 41  2  0  0  0
 40 42  1  0  0  0
 42112  1  0  0  0
 43 44  1  0  0  0
 43113  1  0  0  0
 43114  1  0  0  0
 44 45  2  0  0  0
 44 49  1  0  0  0
 45 46  1  0  0  0
 45115  1  0  0  0
 46 47  2  0  0  0
 46116  1  0  0  0
 47 48  1  0  0  0
 47 50  1  0  0  0
 48 49  2  0  0  0
 48117  1  0  0  0
 49118  1  0  0  0
 50119  1  0  0  0
 51 52  1  0  0  0
 51120  1  0  0  0
 52 54  1  0  0  0
 52 53  2  0  0  0
 54 58  1  0  0  0
 54 55  1  0  0  0
 54121  1  0  0  0
 55 56  1  0  0  0
 55122  1  0  0  0
 56 57  2  0  0  0
 58 59  1  0  0  0
 58123  1  0  0  0
 58124  1  0  0  0
 59 61  1  0  0  0
 59 60  2  0  0  0
 61125  1  0  0  0
 61126  1  0  0  0
 62 64  1  0  0  0
 62 63  2  0  0  0
 64 65  1  0  0  0
 64127  1  0  0  0
 65 66  1  0  0  0
 65128  1  0  0  0
 65129  1  0  0  0
 66 68  1  0  0  0
 66 67  2  0  0  0
 68130  1  0  0  0
 68131  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1790201

>  <PubChem CID>
56668141

>  <Formula>
C43H63N11O12S2

>  <Molecular Weight>
990.162000

>  <IUPAC Name>


>  <XlogP>
-2.2

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CCC(C)C1C(=O)NC2CCC(=O)NCCCCC(NC(=O)C3CCCN3C(=O)C(CSSCCC(=O)NC(C(=O)N1)CC4=CC=C(C=C4)O)NC(=O)C(NC2=O)CC(=O)N)C(=O)NCC(=O)N

>  <Isomeric SMILES>
CC[C@@H](C)[C@H]1C(=O)N[C@@H]2CCC(=O)NCCCC[C@@H](NC(=O)[C@H]3CCCN3C(=O)[C@H](CSSCCC(=O)N[C@@H](C(=O)N1)CC4=CC=C(C=C4)O)NC(=O)[C@H](NC2=O)CC(=O)N)C(=O)NCC(=O)N

>  <InChI Std. ID>
InChI=1S/C43H63N11O12S2/c1-3-23(2)36-42(65)50-27-13-14-34(58)46-16-5-4-7-26(37(60)47-21-33(45)57)49-41(64)31-8-6-17-54(31)43(66)30(52-39(62)29(20-32(44)56)51-38(27)61)22-68-67-18-15-35(59)48-28(40(63)53-36)19-24-9-11-25(55)12-10-24/h9-12,23,26-31,36,55H,3-8,13-22H2,1-2H3,(H2,44,56)(H2,45,57)(H,46,58)(H,47,60)(H,48,59)(H,49,64)(H,50,65)(H,51,61)(H,52,62)(H,53,63)/t23-,26-,27-,28-,29-,30+,31-,36+/m1/s1

>  <InChI Key>
BIISXYIAKVPGRD-BYFUSKEGSA-N

