
 CHEMBL1202001

164165  0  0  0  0  0  0  0  0999 V2000
    1.0000    0.0000    0.0000 C   0  0  0  0  0
    1.6271   -0.8965    1.9107 N   0  0  0  0  0
    1.7945   -2.4744    1.7085 C   0  0  0  0  0
    2.3690   -3.3073    2.8595 C   0  0  0  0  0
    2.4671   -4.7993    2.5075 C   0  0  0  0  0
    2.9117   -5.5911    3.7387 C   0  0  0  0  0
    3.2320   -7.0550    3.4319 C   0  0  0  0  0
    3.6012   -7.7859    4.7259 C   0  0  0  0  0
    4.1616   -9.1886    4.4767 C   0  0  0  0  0
    4.5959   -9.8243    5.8080 C   0  0  0  0  0
    5.1648  -11.1847    5.6933 N   0  0  0  0  0
    6.4197  -11.1681    4.9340 C   0  0  0  0  0
    5.3733  -11.7204    7.0563 C   0  0  0  0  0
    5.8379  -13.1825    7.0959 C   0  0  0  0  0
    5.9687  -13.6661    8.5404 C   0  0  0  0  0
    6.5565  -15.0735    8.6074 C   0  0  0  0  0
    6.8027  -15.4774   10.0603 C   0  0  0  0  0
    7.4280  -16.8634   10.1426 C   0  0  0  0  0
    7.6256  -17.2357   11.5455 N   0  0  0  0  0
    8.0378  -18.6475   11.6193 C   0  0  0  0  0
    7.9880  -19.1733   13.0726 C   0  0  0  0  0
    9.0098  -18.9587   13.7393 O   0  0  0  0  0
    6.7563  -19.7190   13.5694 N   0  0  0  0  0
    5.9083  -20.6068   12.7840 C   0  0  0  0  0
    6.4582  -21.2344   11.6342 C   0  0  0  0  0
    5.7148  -22.0291   10.7457 C   0  0  0  0  0
    4.4142  -22.3690   11.0567 C   0  0  0  0  0
    3.8678  -21.8731   12.2286 C   0  0  0  0  0
    4.5758  -20.9692   13.0627 C   0  0  0  0  0
    3.7527  -20.4434   14.0493 N   0  0  0  0  0
    3.9977  -19.6396   15.1007 C   0  0  0  0  0
    3.0302  -19.1319   15.6699 O   0  0  0  0  0
    5.3354  -19.5263   15.6691 C   0  0  0  0  0
    6.5514  -19.6218   15.0051 C   0  0  0  0  0
    7.6844  -19.5034   15.7521 N   0  0  0  0  0
    7.6565  -19.2376   17.0739 C   0  0  0  0  0
    6.4940  -19.0935   17.7769 C   0  0  0  0  0
    5.3224  -19.2543   17.0625 C   0  0  0  0  0
    2.9122   -0.4116    2.6088 C   0  0  0  0  0
    2.8836   -0.4781    4.1508 C   0  0  0  0  0
    4.1506    0.1920    4.7095 C   0  0  0  0  0
    4.5077   -0.2427    6.1351 C   0  0  0  0  0
    5.7228    0.5497    6.6409 C   0  0  0  0  0
    6.2193    0.0708    8.0083 C   0  0  0  0  0
    7.3005    0.9418    8.4703 N   0  0  0  0  0
    7.8026    0.5241    9.7890 C   0  0  0  0  0
    8.9069    1.5254   10.2077 C   0  0  0  0  0
   10.0209    1.3643    9.6780 O   0  0  0  0  0
    8.5331    2.6490   10.9680 N   0  0  0  0  0
    7.3834    2.7149   11.8131 C   0  0  0  0  0
    7.0241    1.5709   12.5490 C   0  0  0  0  0
    5.8951    1.5672   13.3742 C   0  0  0  0  0
    5.0906    2.6973   13.4519 C   0  0  0  0  0
    5.4407    3.8452   12.7579 C   0  0  0  0  0
    6.5950    3.8698   11.9649 C   0  0  0  0  0
    6.8231    5.0803   11.3123 N   0  0  0  0  0
    7.9925    5.6024   10.8518 C   0  0  0  0  0
    7.9641    6.6889   10.2738 O   0  0  0  0  0
    9.2831    4.9905   11.2066 C   0  0  0  0  0
    9.5285    3.6215   11.2816 C   0  0  0  0  0
   10.7627    3.1520   11.6195 N   0  0  0  0  0
   11.7675    4.0373   11.8058 C   0  0  0  0  0
   11.6104    5.4053   11.7245 C   0  0  0  0  0
   10.3447    5.8857   11.4249 C   0  0  0  0  0
    1.0000    0.0000    0.0000 C   0  0  0  0  0
    0.3862   -1.0631    0.0000 O   0  0  0  0  0
    0.2780    1.2505    0.0000 C   0  0  0  0  0
   -1.1536    1.3671   -0.9882 O   0  0  0  0  0
    1.1099    2.6818    1.0354 O   0  0  0  0  0
    2.3490    0.0000    0.0000 O   0  0  0  0  0
    1.0000    0.0000    0.0000 C   0  0  0  0  0
    0.3862   -1.0631    0.0000 O   0  0  0  0  0
    0.2780    1.2505    0.0000 C   0  0  0  0  0
    0.2016    2.8108   -0.7683 O   0  0  0  0  0
   -1.4328    0.5179    0.6584 O   0  0  0  0  0
    2.3490    0.0000    0.0000 O   0  0  0  0  0
    1.0000    0.0000    0.0000 C   0  0  0  0  0
    0.3862   -1.0631    0.0000 O   0  0  0  0  0
    0.2780    1.2505    0.0000 C   0  0  0  0  0
   -0.8581    2.3311    0.7844 O   0  0  0  0  0
    0.0493    1.2837    1.9660 O   0  0  0  0  0
    2.3490    0.0000    0.0000 O   0  0  0  0  0
    1.0000    0.0000    0.0000 C   0  0  0  0  0
    0.3862   -1.0631    0.0000 O   0  0  0  0  0
    0.2780    1.2505    0.0000 C   0  0  0  0  0
    0.5557    1.2209   -1.7383 O   0  0  0  0  0
    1.9730    2.1349   -0.5908 O   0  0  0  0  0
    2.3490    0.0000    0.0000 O   0  0  0  0  0
    0.1548   -0.3138    1.5192 H   0  0  0  0  0
    1.6338    0.8658    1.3982 H   0  0  0  0  0
    1.4612   -0.7292   -1.5191 H   0  0  0  0  0
    2.4278   -2.6426    0.8287 H   0  0  0  0  0
    0.8000   -2.9018    1.5309 H   0  0  0  0  0
    1.7314   -3.1894    3.7425 H   0  0  0  0  0
    3.3830   -2.9767    3.1041 H   0  0  0  0  0
    3.1871   -4.9353    1.6912 H   0  0  0  0  0
    1.4991   -5.1747    2.1562 H   0  0  0  0  0
    2.1237   -5.5395    4.5002 H   0  0  0  0  0
    3.8032   -5.1189    4.1710 H   0  0  0  0  0
    4.0665   -7.1035    2.7220 H   0  0  0  0  0
    2.3719   -7.5442    2.9603 H   0  0  0  0  0
    2.7160   -7.8514    5.3707 H   0  0  0  0  0
    4.3502   -7.1979    5.2712 H   0  0  0  0  0
    5.0110   -9.1017    3.7918 H   0  0  0  0  0
    3.4056   -9.8153    3.9892 H   0  0  0  0  0
    3.7027   -9.8710    6.4457 H   0  0  0  0  0
    5.3099   -9.1605    6.3144 H   0  0  0  0  0
    6.2659  -10.8058    3.9137 H   0  0  0  0  0
    6.8252  -12.1763    4.8084 H   0  0  0  0  0
    7.1828  -10.5445    5.4136 H   0  0  0  0  0
    4.4232  -11.6674    7.6048 H   0  0  0  0  0
    6.0911  -11.0955    7.6052 H   0  0  0  0  0
    6.8138  -13.2890    6.6111 H   0  0  0  0  0
    5.1279  -13.8185    6.5538 H   0  0  0  0  0
    4.9867  -13.6534    9.0287 H   0  0  0  0  0
    6.6159  -12.9778    9.0977 H   0  0  0  0  0
    7.5006  -15.1120    8.0502 H   0  0  0  0  0
    5.8713  -15.7854    8.1302 H   0  0  0  0  0
    5.8497  -15.4686   10.6043 H   0  0  0  0  0
    7.4614  -14.7448   10.5425 H   0  0  0  0  0
    8.3876  -16.8766    9.6097 H   0  0  0  0  0
    6.7579  -17.5780    9.6476 H   0  0  0  0  0
    6.7654  -17.0984   12.0737 H   0  0  0  0  0
    9.0854  -18.7322   11.2924 H   0  0  0  0  0
    7.4420  -19.2225   10.9206 H   0  0  0  0  0
    7.5167  -21.1481   11.3926 H   0  0  0  0  0
    6.1706  -22.4006    9.8294 H   0  0  0  0  0
    3.8311  -23.0221   10.4118 H   0  0  0  0  0
    2.8548  -22.1867   12.4872 H   0  0  0  0  0
    2.7588  -20.6385   13.9822 H   0  0  0  0  0
    8.6288  -19.1292   17.5441 H   0  0  0  0  0
    6.4908  -18.8635   18.8350 H   0  0  0  0  0
    4.3765  -19.1539   17.5954 H   0  0  0  0  0
    3.7808   -0.9491    2.2067 H   0  0  0  0  0
    3.1184    0.6488    2.4105 H   0  0  0  0  0
    2.8305   -1.4992    4.5244 H   0  0  0  0  0
    1.9964    0.0425    4.5303 H   0  0  0  0  0
    4.0128    1.2796    4.6770 H   0  0  0  0  0
    5.0044   -0.0393    4.0599 H   0  0  0  0  0
    4.7327   -1.3163    6.1414 H   0  0  0  0  0
    3.6540   -0.0838    6.8041 H   0  0  0  0  0
    5.4507    1.6114    6.6999 H   0  0  0  0  0
    6.5389    0.4711    5.9096 H   0  0  0  0  0
    6.5676   -0.9655    7.9333 H   0  0  0  0  0
    5.3914    0.1054    8.7284 H   0  0  0  0  0
    8.1026    0.8944    7.8374 H   0  0  0  0  0
    8.2602   -0.4699    9.7290 H   0  0  0  0  0
    6.9747    0.4463   10.4882 H   0  0  0  0  0
    7.6374    0.6732   12.4615 H   0  0  0  0  0
    5.6252    0.6865   13.9538 H   0  0  0  0  0
    4.1816    2.6952   14.0492 H   0  0  0  0  0
    4.8170    4.7315   12.8695 H   0  0  0  0  0
    6.0689    5.7581   11.2845 H   0  0  0  0  0
   12.7406    3.5962   11.9994 H   0  0  0  0  0
   12.4483    6.0798   11.8742 H   0  0  0  0  0
   10.1857    6.9612   11.3375 H   0  0  0  0  0
    0.3670    3.3780    1.0893 H   0  0  0  0  0
    2.8175    0.8115    0.0000 H   0  0  0  0  0
   -2.1343    1.0015    0.1172 H   0  0  0  0  0
    2.8175    0.8115    0.0000 H   0  0  0  0  0
   -0.9395    1.4354    2.1309 H   0  0  0  0  0
    2.8175    0.8115    0.0000 H   0  0  0  0  0
    1.6010    2.9893   -1.0475 H   0  0  0  0  0
    2.8175    0.8115    0.0000 H   0  0  0  0  0
  1  2  1  0  0  0
  1 89  1  0  0  0
  1 90  1  0  0  0
  1 91  1  0  0  0
  2 39  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 92  1  0  0  0
  3 93  1  0  0  0
  4  5  1  0  0  0
  4 94  1  0  0  0
  4 95  1  0  0  0
  5  6  1  0  0  0
  5 96  1  0  0  0
  5 97  1  0  0  0
  6  7  1  0  0  0
  6 98  1  0  0  0
  6 99  1  0  0  0
  7  8  1  0  0  0
  7100  1  0  0  0
  7101  1  0  0  0
  8  9  1  0  0  0
  8102  1  0  0  0
  8103  1  0  0  0
  9 10  1  0  0  0
  9104  1  0  0  0
  9105  1  0  0  0
 10 11  1  0  0  0
 10106  1  0  0  0
 10107  1  0  0  0
 11 13  1  0  0  0
 11 12  1  0  0  0
 12108  1  0  0  0
 12109  1  0  0  0
 12110  1  0  0  0
 13 14  1  0  0  0
 13111  1  0  0  0
 13112  1  0  0  0
 14 15  1  0  0  0
 14113  1  0  0  0
 14114  1  0  0  0
 15 16  1  0  0  0
 15115  1  0  0  0
 15116  1  0  0  0
 16 17  1  0  0  0
 16117  1  0  0  0
 16118  1  0  0  0
 17 18  1  0  0  0
 17119  1  0  0  0
 17120  1  0  0  0
 18 19  1  0  0  0
 18121  1  0  0  0
 18122  1  0  0  0
 19 20  1  0  0  0
 19123  1  0  0  0
 20 21  1  0  0  0
 20124  1  0  0  0
 20125  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 34  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25126  1  0  0  0
 26 27  2  0  0  0
 26127  1  0  0  0
 27 28  1  0  0  0
 27128  1  0  0  0
 28 29  2  0  0  0
 28129  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 30130  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 34  2  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 35 36  2  0  0  0
 36 37  1  0  0  0
 36131  1  0  0  0
 37 38  2  0  0  0
 37132  1  0  0  0
 38133  1  0  0  0
 39 40  1  0  0  0
 39134  1  0  0  0
 39135  1  0  0  0
 40 41  1  0  0  0
 40136  1  0  0  0
 40137  1  0  0  0
 41 42  1  0  0  0
 41138  1  0  0  0
 41139  1  0  0  0
 42 43  1  0  0  0
 42140  1  0  0  0
 42141  1  0  0  0
 43 44  1  0  0  0
 43142  1  0  0  0
 43143  1  0  0  0
 44 45  1  0  0  0
 44144  1  0  0  0
 44145  1  0  0  0
 45 46  1  0  0  0
 45146  1  0  0  0
 46 47  1  0  0  0
 46147  1  0  0  0
 46148  1  0  0  0
 47 49  1  0  0  0
 47 48  2  0  0  0
 49 50  1  0  0  0
 49 60  1  0  0  0
 50 51  2  0  0  0
 50 55  1  0  0  0
 51 52  1  0  0  0
 51149  1  0  0  0
 52 53  2  0  0  0
 52150  1  0  0  0
 53 54  1  0  0  0
 53151  1  0  0  0
 54 55  2  0  0  0
 54152  1  0  0  0
 55 56  1  0  0  0
 56 57  1  0  0  0
 56153  1  0  0  0
 57 59  1  0  0  0
 57 58  2  0  0  0
 59 60  2  0  0  0
 59 64  1  0  0  0
 60 61  1  0  0  0
 61 62  2  0  0  0
 62 63  1  0  0  0
 62154  1  0  0  0
 63 64  2  0  0  0
 63155  1  0  0  0
 64156  1  0  0  0
 65 70  1  0  0  0
 65 67  1  0  0  0
 65 66  2  0  0  0
 67 69  1  0  0  0
 67 68  2  0  0  0
 69157  1  0  0  0
 70158  1  0  0  0
 71 76  1  0  0  0
 71 73  1  0  0  0
 71 72  2  0  0  0
 73 75  1  0  0  0
 73 74  2  0  0  0
 75159  1  0  0  0
 76160  1  0  0  0
 77 82  1  0  0  0
 77 79  1  0  0  0
 77 78  2  0  0  0
 79 81  1  0  0  0
 79 80  2  0  0  0
 81161  1  0  0  0
 82162  1  0  0  0
 83 88  1  0  0  0
 83 85  1  0  0  0
 83 84  2  0  0  0
 85 87  1  0  0  0
 85 86  2  0  0  0
 87163  1  0  0  0
 88164  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1202001

>  <PubChem CID>
49859836

>  <Formula>
C58H76N10O20

>  <Molecular Weight>
1233.296000

>  <IUPAC Name>
11-[2-[6-[methyl-[8-[methyl-[6-[[2-oxo-2-(5-oxo-6H-pyrido[3,2-c][1,5]benzodiazepin-11-yl)ethyl]amino]hexyl]amino]octyl]amino]hexylamino]acetyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one;oxalic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
26

>  <Canonical SMILES>
CN(CCCCCCCCN(C)CCCCCCNCC(=O)N1C2=CC=CC=C2NC(=O)C3=C1N=CC=C3)CCCCCCNCC(=O)N4C5=CC=CC=C5NC(=O)C6=C4N=CC=C6.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O

>  <Isomeric SMILES>
CN(CCCCCCCCN(C)CCCCCCNCC(=O)N1C2=CC=CC=C2NC(=O)C3=C1N=CC=C3)CCCCCCNCC(=O)N4C5=CC=CC=C5NC(=O)C6=C4N=CC=C6.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C50H68N10O4.4C2H2O4/c1-57(35-19-9-5-15-29-51-37-45(61)59-43-27-13-11-25-41(43)55-49(63)39-23-21-31-53-47(39)59)33-17-7-3-4-8-18-34-58(2)36-20-10-6-16-30-52-38-46(62)60-44-28-14-12-26-42(44)56-50(64)40-24-22-32-54-48(40)60;4*3-1(4)2(5)6/h11-14,21-28,31-32,51-52H,3-10,15-20,29-30,33-38H2,1-2H3,(H,55,63)(H,56,64);4*(H,3,4)(H,5,6)

>  <InChI Key>
DDXKWMJFZQQOPD-UHFFFAOYSA-N

