M603-SN38 DAR4
                    3D
 Structure written by MMmdl.
217225  0  0  1  0            999 V2000
   -1.4122   25.6403   -8.1005 S   0  0  0  0  0  0
   -3.9847   14.9498   -7.1154 O   0  0  0  0  0  0
   -3.3356   23.0200   -7.7824 O   0  0  0  0  0  0
    0.6242   21.6081   -9.6602 O   0  0  0  0  0  0
   -4.4537    4.5159    6.5009 O   0  0  0  0  0  0
   -2.0306   25.7680   -3.9715 O   0  0  0  0  0  0
   -1.6518    2.1653    6.5298 O   0  0  0  0  0  0
   -0.1286   26.7290   -4.8511 O   0  0  0  0  0  0
   -3.0006    7.3051    9.2882 O   0  0  0  0  0  0
   -2.7145   12.6503    0.2122 O   0  0  0  0  0  0
   -4.1914    2.7475    5.2297 O   0  0  0  0  0  0
    0.0521    1.8092    5.1916 O   0  0  0  0  0  0
    6.3891    5.5487   13.2925 O   0  0  0  0  0  0
   -0.8728    3.9128    5.2243 O   0  0  0  0  0  0
   -2.4661   11.0558    2.4869 O   0  0  0  0  0  0
   -2.7852    7.8716    4.2252 O   0  0  0  0  0  0
    4.7622   -3.1601    2.5324 O   0  0  0  0  0  0
   -2.7379    4.4173    2.9221 O   0  0  0  0  0  0
    9.0734   -5.1645    3.8349 O   0  0  0  0  0  0
    6.6108   -7.1908    2.2819 O   0  0  0  0  0  0
   -1.7358    2.0801    1.4640 O   0  0  0  0  0  0
    4.5270   -9.1650    0.2887 O   0  0  0  0  0  0
    2.3070   -6.2340    2.7898 O   0  0  0  0  0  0
    0.4625   -0.6726    0.5190 O   0  0  0  0  0  0
    1.7740   -3.0265    1.1335 O   0  0  0  0  0  0
   -1.5087   22.0934   -8.8737 N   0  0  0  0  0  0
   -1.7406   15.1386   -7.3657 N   0  0  0  0  0  0
   -0.3689   13.9543   -4.7049 N   0  0  0  0  0  0
   -1.8625   13.0682   -3.3822 N   0  0  0  0  0  0
   -1.7081   28.4191   -6.4229 N   0  0  0  0  0  0
   -1.1065    6.0919    9.6612 N   0  0  0  0  0  0
   -0.6398   13.6135   -3.3916 N   0  0  0  0  0  0
    1.8876    4.2644   10.3224 N   0  0  0  0  0  0
    5.4002   -1.5119    4.0015 N   0  0  0  0  0  0
    7.0696   -4.6181    2.9362 N   0  0  0  0  0  0
    9.6183    0.6956   -0.4194 N   0  0  0  0  0  0
    4.1742   -8.3979    2.3949 N   0  0  0  0  0  0
   -2.0885   19.6174   -9.0397 C   0  0  1  0  0  0
   -2.5853   19.4882   -7.5770 C   0  0  0  0  0  0
   -2.8508   18.5997   -9.9200 C   0  0  0  0  0  0
   -3.1934   17.0630   -7.9458 C   0  0  1  0  0  0
   -2.4043   18.0505   -7.0401 C   0  0  0  0  0  0
   -2.6688   17.1553   -9.4064 C   0  0  0  0  0  0
   -2.2328   21.0479   -9.6157 C   0  0  0  0  0  0
   -2.9989   15.6181   -7.4314 C   0  0  0  0  0  0
   -2.1347   22.9747   -8.0536 C   0  0  0  0  0  0
   -0.1667   22.2559   -8.9741 C   0  0  0  0  0  0
   -1.0815   23.9394   -7.5223 C   0  0  1  0  0  0
    0.2215   23.3981   -8.0564 C   0  0  0  0  0  0
   -1.3718   13.7819   -6.9643 C   0  0  0  0  0  0
   -2.7558   26.1841   -6.9855 C   0  0  0  0  0  0
   -1.3926   13.5895   -5.4604 C   0  0  0  0  0  0
   -2.3088   27.1821   -5.8896 C   0  0  1  0  0  0
   -2.3689   13.0177   -4.6550 C   0  0  0  0  0  0
   -1.3483   26.5570   -4.8520 C   0  0  0  0  0  0
   -2.7062    2.8686    7.2352 C   0  0  2  0  0  0
   -2.1246    4.0044    8.0990 C   0  0  0  0  0  0
   -0.3758    4.9426    9.4765 C   0  0  0  0  0  0
   -0.4403    7.0899   10.4935 C   0  0  0  0  0  0
    0.8502    6.3913   10.8302 C   0  0  0  0  0  0
   -2.8479    5.1395    8.3090 C   0  0  0  0  0  0
    0.8679    5.1480   10.2265 C   0  0  0  0  0  0
   -2.4443   12.5015   -2.1663 C   0  0  0  0  0  0
   -0.8130    3.9054    8.7389 C   0  0  0  0  0  0
   -2.3512    6.2719    9.1121 C   0  0  0  0  0  0
    1.9439    6.7939   11.6022 C   0  0  0  0  0  0
   -3.2814    1.7832    8.2007 C   0  0  0  0  0  0
   -4.2456    5.2702    7.7029 C   0  0  0  0  0  0
   -3.8262    3.3312    6.2485 C   0  0  0  0  0  0
    3.0554    5.8928   11.7329 C   0  0  0  0  0  0
   -2.1089   13.3047   -0.8937 C   0  0  0  0  0  0
    1.9707    8.1622   12.2824 C   0  0  0  0  0  0
    2.9713    4.6271   11.0632 C   0  0  0  0  0  0
   -3.8677    0.5043    7.5633 C   0  0  0  0  0  0
    4.2319    6.1775   12.4835 C   0  0  0  0  0  0
    2.7821    9.2025   11.4957 C   0  0  0  0  0  0
    4.0439    3.7081   11.1631 C   0  0  0  0  0  0
    5.2685    5.2507   12.5628 C   0  0  0  0  0  0
   -0.8300    2.7392    5.6002 C   0  0  0  0  0  0
    5.1750    4.0275   11.9076 C   0  0  0  0  0  0
   -2.4097   13.2380    1.4706 C   0  0  0  0  0  0
   -2.9981   12.3700    2.5910 C   0  0  0  0  0  0
    1.0139    2.1406    4.1970 C   0  0  0  0  0  0
    2.1437    1.1272    4.1879 C   0  0  0  0  0  0
    3.4189    1.5142    4.6014 C   0  0  0  0  0  0
    1.9173   -0.1754    3.7421 C   0  0  0  0  0  0
   -2.9112   10.1678    3.5027 C   0  0  0  0  0  0
    4.4737    0.6087    4.5420 C   0  0  0  0  0  0
    2.9712   -1.0837    3.6844 C   0  0  0  0  0  0
    4.2630   -0.6861    4.0632 C   0  0  0  0  0  0
   -2.3660    8.7667    3.2014 C   0  0  0  0  0  0
    7.0289   -3.2085    3.3451 C   0  0  1  0  0  0
    8.0415   -2.3577    2.5234 C   0  0  0  0  0  0
    5.5955   -2.6325    3.2720 C   0  0  0  0  0  0
    7.8605   -2.4015    0.9889 C   0  0  0  0  0  0
    8.8826   -1.5469    0.2222 C   0  0  0  0  0  0
   -2.3570    6.5227    4.0630 C   0  0  0  0  0  0
    8.6616   -0.0353    0.3875 C   0  0  0  0  0  0
    8.0712   -5.4788    3.1931 C   0  0  0  0  0  0
   -3.1735    5.7695    2.9977 C   0  0  0  0  0  0
    7.9634   -6.9011    2.6218 C   0  0  0  0  0  0
   -3.5300    3.6229    2.0483 C   0  0  0  0  0  0
    6.4477   -8.3421    1.4594 C   0  0  0  0  0  0
   -3.0350    2.1701    2.0374 C   0  0  0  0  0  0
    4.9533   -8.6659    1.3308 C   0  0  0  0  0  0
    2.7253   -8.5815    2.4579 C   0  0  0  0  0  0
    1.9519   -7.3443    1.9716 C   0  0  0  0  0  0
   -1.2769    0.7376    1.3552 C   0  0  0  0  0  0
    0.0816    0.6900    0.6451 C   0  0  0  0  0  0
    1.6473   -5.0083    2.4943 C   0  0  0  0  0  0
    2.0480   -4.4203    1.1285 C   0  0  0  0  0  0
    1.7904   -0.8691    0.0534 C   0  0  0  0  0  0
    2.0551   -2.3737   -0.0971 C   0  0  0  0  0  0
   -1.0347   19.3329   -9.0649 H   0  0  0  0  0  0
   -2.0557   20.1933   -6.9354 H   0  0  0  0  0  0
   -3.6325   19.7893   -7.5135 H   0  0  0  0  0  0
   -3.9101   18.8600   -9.9626 H   0  0  0  0  0  0
   -2.5049   18.6739  -10.9522 H   0  0  0  0  0  0
   -4.2660   17.2641   -7.8962 H   0  0  0  0  0  0
   -1.3295   17.8582   -7.0590 H   0  0  0  0  0  0
   -2.7912   18.0487   -6.0195 H   0  0  0  0  0  0
   -3.2444   16.5138  -10.0763 H   0  0  0  0  0  0
   -1.5995   16.9441   -9.4751 H   0  0  0  0  0  0
   -3.2938   21.2986   -9.6671 H   0  0  0  0  0  0
   -1.8878   21.0582  -10.6511 H   0  0  0  0  0  0
   -1.0869   23.9382   -6.4313 H   0  0  0  0  0  0
    0.8410   23.0042   -7.2491 H   0  0  0  0  0  0
    0.8162   24.1389   -8.5932 H   0  0  0  0  0  0
   -0.9829   15.7372   -7.6598 H   0  0  0  0  0  0
   -2.0057   13.0476   -7.4649 H   0  0  0  0  0  0
   -0.3718   13.5968   -7.3586 H   0  0  0  0  0  0
   -3.5245   26.6478   -7.6041 H   0  0  0  0  0  0
   -3.2336   25.3187   -6.5265 H   0  0  0  0  0  0
   -3.1997   27.4708   -5.3297 H   0  0  0  0  0  0
   -3.3334   12.5801   -4.8675 H   0  0  0  0  0  0
   -1.1324   28.2061   -7.2254 H   0  0  0  0  0  0
   -2.4278   29.0401   -6.7646 H   0  0  0  0  0  0
   -0.2794    8.0154    9.9392 H   0  0  0  0  0  0
   -1.0336    7.3176   11.3799 H   0  0  0  0  0  0
   -3.5263   12.4582   -2.2993 H   0  0  0  0  0  0
   -2.0856   11.4749   -2.0790 H   0  0  0  0  0  0
   -0.2096    3.0168    8.6203 H   0  0  0  0  0  0
   -2.4983    1.4713    8.8947 H   0  0  0  0  0  0
   -4.0523    2.2301    8.8319 H   0  0  0  0  0  0
   -4.4560    6.3111    7.4538 H   0  0  0  0  0  0
   -4.9893    4.9715    8.4423 H   0  0  0  0  0  0
    0.9498    8.5295   12.3946 H   0  0  0  0  0  0
    2.3481    8.0681   13.3008 H   0  0  0  0  0  0
   -2.4840   14.3268   -0.9746 H   0  0  0  0  0  0
   -1.0280   13.3455   -0.7448 H   0  0  0  0  0  0
   -1.4523   25.3654   -3.3198 H   0  0  0  0  0  0
   -4.1660   -0.2054    8.3352 H   0  0  0  0  0  0
   -4.7535    0.7161    6.9648 H   0  0  0  0  0  0
   -3.1414    0.0030    6.9232 H   0  0  0  0  0  0
    4.3322    7.1207   12.9989 H   0  0  0  0  0  0
    2.7635   10.1693   11.9991 H   0  0  0  0  0  0
    3.8260    8.9058   11.3924 H   0  0  0  0  0  0
    2.3752    9.3448   10.4938 H   0  0  0  0  0  0
    3.9815    2.7547   10.6573 H   0  0  0  0  0  0
    5.9842    3.3145   11.9736 H   0  0  0  0  0  0
   -1.3292   13.3159    1.6055 H   0  0  0  0  0  0
   -2.8222   14.2471    1.5227 H   0  0  0  0  0  0
    7.0411    4.8442   13.2856 H   0  0  0  0  0  0
   -4.0863   12.3452    2.5095 H   0  0  0  0  0  0
   -2.7482   12.8045    3.5605 H   0  0  0  0  0  0
    0.5311    2.1635    3.2207 H   0  0  0  0  0  0
    1.4282    3.1361    4.3705 H   0  0  0  0  0  0
    3.5994    2.5197    4.9531 H   0  0  0  0  0  0
    0.9300   -0.4830    3.4296 H   0  0  0  0  0  0
   -2.5599   10.5072    4.4788 H   0  0  0  0  0  0
   -4.0019   10.1371    3.5345 H   0  0  0  0  0  0
    5.4594    0.9285    4.8495 H   0  0  0  0  0  0
    2.7603   -2.0833    3.3428 H   0  0  0  0  0  0
   -1.2759    8.7953    3.1531 H   0  0  0  0  0  0
   -2.7299    8.4447    2.2254 H   0  0  0  0  0  0
    6.1956   -1.1681    4.5195 H   0  0  0  0  0  0
    7.3289   -3.1729    4.3951 H   0  0  0  0  0  0
    7.9914   -1.3222    2.8621 H   0  0  0  0  0  0
    9.0568   -2.6773    2.7618 H   0  0  0  0  0  0
    7.9530   -3.4328    0.6475 H   0  0  0  0  0  0
    6.8528   -2.0853    0.7182 H   0  0  0  0  0  0
    9.8930   -1.8146    0.5346 H   0  0  0  0  0  0
    8.8151   -1.7993   -0.8368 H   0  0  0  0  0  0
    6.2720   -4.9380    2.4049 H   0  0  0  0  0  0
   -1.2870    6.4729    3.8522 H   0  0  0  0  0  0
   -2.4988    6.0309    5.0251 H   0  0  0  0  0  0
    8.7809    0.2655    1.4281 H   0  0  0  0  0  0
    7.6527    0.2408    0.0798 H   0  0  0  0  0  0
   -3.0643    6.2394    2.0198 H   0  0  0  0  0  0
   -4.2307    5.8124    3.2670 H   0  0  0  0  0  0
    8.3072   -7.6173    3.3699 H   0  0  0  0  0  0
    8.6151   -6.9747    1.7489 H   0  0  0  0  0  0
    9.4727    0.4800   -1.3953 H   0  0  0  0  0  0
    9.4593    1.6880   -0.3193 H   0  0  0  0  0  0
   -4.5727    3.6403    2.3709 H   0  0  0  0  0  0
   -3.4940    4.0298    1.0360 H   0  0  0  0  0  0
    6.8633   -8.1465    0.4690 H   0  0  0  0  0  0
    6.9613   -9.2085    1.8803 H   0  0  0  0  0  0
   -3.7413    1.5637    1.4673 H   0  0  0  0  0  0
   -3.0153    1.7756    3.0543 H   0  0  0  0  0  0
    4.6096   -8.0137    3.2211 H   0  0  0  0  0  0
    2.4134   -9.4693    1.9045 H   0  0  0  0  0  0
    2.4742   -8.7723    3.5017 H   0  0  0  0  0  0
    0.8782   -7.5313    2.0286 H   0  0  0  0  0  0
    2.1985   -7.1449    0.9275 H   0  0  0  0  0  0
   -1.1891    0.2941    2.3489 H   0  0  0  0  0  0
   -1.9942    0.1366    0.7924 H   0  0  0  0  0  0
    0.8226    1.2472    1.2194 H   0  0  0  0  0  0
    0.0132    1.1523   -0.3409 H   0  0  0  0  0  0
    0.5655   -5.1375    2.5568 H   0  0  0  0  0  0
    1.9120   -4.3073    3.2862 H   0  0  0  0  0  0
    1.4834   -4.9117    0.3345 H   0  0  0  0  0  0
    3.1074   -4.5981    0.9360 H   0  0  0  0  0  0
    1.9319   -0.3737   -0.9086 H   0  0  0  0  0  0
    2.5048   -0.4355    0.7554 H   0  0  0  0  0  0
    3.0972   -2.5326   -0.3807 H   0  0  0  0  0  0
    1.4291   -2.7839   -0.8913 H   0  0  0  0  0  0
  1 48  1  0  0  0
  1 51  1  0  0  0
  2 45  2  0  0  0
  3 46  2  0  0  0
  4 47  2  0  0  0
  5 68  1  0  0  0
  5 69  1  0  0  0
  6 55  1  0  0  0
  6151  1  0  0  0
  7 56  1  0  0  0
  7 79  1  0  0  0
  8 55  2  0  0  0
  9 65  2  0  0  0
 10 71  1  0  0  0
 10 81  1  0  0  0
 11 69  2  0  0  0
 12 79  1  0  0  0
 12 83  1  0  0  0
 13 78  1  0  0  0
 13163  1  0  0  0
 14 79  2  0  0  0
 15 82  1  0  0  0
 15 87  1  0  0  0
 16 91  1  0  0  0
 16 97  1  0  0  0
 17 94  2  0  0  0
 18100  1  0  0  0
 18102  1  0  0  0
 19 99  2  0  0  0
 20101  1  0  0  0
 20103  1  0  0  0
 21104  1  0  0  0
 21108  1  0  0  0
 22105  2  0  0  0
 23107  1  0  0  0
 23110  1  0  0  0
 24109  1  0  0  0
 24112  1  0  0  0
 25111  1  0  0  0
 25113  1  0  0  0
 26 44  1  0  0  0
 26 46  1  0  0  0
 26 47  1  0  0  0
 27 45  1  0  0  0
 27 50  1  0  0  0
 27129  1  0  0  0
 28 32  2  0  0  0
 28 52  1  0  0  0
 29 32  1  0  0  0
 29 54  1  0  0  0
 29 63  1  0  0  0
 30 53  1  0  0  0
 30136  1  0  0  0
 30137  1  0  0  0
 31 58  1  0  0  0
 31 59  1  0  0  0
 31 65  1  0  0  0
 33 62  2  0  0  0
 33 73  1  0  0  0
 34 90  1  0  0  0
 34 94  1  0  0  0
 34176  1  0  0  0
 35 92  1  0  0  0
 35 99  1  0  0  0
 35184  1  0  0  0
 36 98  1  0  0  0
 36193  1  0  0  0
 36194  1  0  0  0
 37105  1  0  0  0
 37106  1  0  0  0
 37201  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 44  1  0  0  0
 38114  1  0  0  0
 39 42  1  0  0  0
 39115  1  0  0  0
 39116  1  0  0  0
 40 43  1  0  0  0
 40117  1  0  0  0
 40118  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 45  1  0  0  0
 41119  1  0  0  0
 42120  1  0  0  0
 42121  1  0  0  0
 43122  1  0  0  0
 43123  1  0  0  0
 44124  1  0  0  0
 44125  1  0  0  0
 46 48  1  0  0  0
 47 49  1  0  0  0
 48 49  1  0  0  0
 48126  1  0  0  0
 49127  1  0  0  0
 49128  1  0  0  0
 50 52  1  0  0  0
 50130  1  0  0  0
 50131  1  0  0  0
 51 53  1  0  0  0
 51132  1  0  0  0
 51133  1  0  0  0
 52 54  2  0  0  0
 53 55  1  0  0  0
 53134  1  0  0  0
 54135  1  0  0  0
 56 57  1  0  0  0
 56 67  1  0  0  0
 56 69  1  0  0  0
 57 61  2  0  0  0
 57 64  1  0  0  0
 58 62  1  0  0  0
 58 64  2  0  0  0
 59 60  1  0  0  0
 59138  1  0  0  0
 59139  1  0  0  0
 60 62  1  0  0  0
 60 66  2  0  0  0
 61 65  1  0  0  0
 61 68  1  0  0  0
 63 71  1  0  0  0
 63140  1  0  0  0
 63141  1  0  0  0
 64142  1  0  0  0
 66 70  1  0  0  0
 66 72  1  0  0  0
 67 74  1  0  0  0
 67143  1  0  0  0
 67144  1  0  0  0
 68145  1  0  0  0
 68146  1  0  0  0
 70 73  2  0  0  0
 70 75  1  0  0  0
 71149  1  0  0  0
 71150  1  0  0  0
 72 76  1  0  0  0
 72147  1  0  0  0
 72148  1  0  0  0
 73 77  1  0  0  0
 74152  1  0  0  0
 74153  1  0  0  0
 74154  1  0  0  0
 75 78  2  0  0  0
 75155  1  0  0  0
 76156  1  0  0  0
 76157  1  0  0  0
 76158  1  0  0  0
 77 80  2  0  0  0
 77159  1  0  0  0
 78 80  1  0  0  0
 80160  1  0  0  0
 81 82  1  0  0  0
 81161  1  0  0  0
 81162  1  0  0  0
 82164  1  0  0  0
 82165  1  0  0  0
 83 84  1  0  0  0
 83166  1  0  0  0
 83167  1  0  0  0
 84 85  2  0  0  0
 84 86  1  0  0  0
 85 88  1  0  0  0
 85168  1  0  0  0
 86 89  2  0  0  0
 86169  1  0  0  0
 87 91  1  0  0  0
 87170  1  0  0  0
 87171  1  0  0  0
 88 90  2  0  0  0
 88172  1  0  0  0
 89 90  1  0  0  0
 89173  1  0  0  0
 91174  1  0  0  0
 91175  1  0  0  0
 92 93  1  0  0  0
 92 94  1  0  0  0
 92177  1  0  0  0
 93 95  1  0  0  0
 93178  1  0  0  0
 93179  1  0  0  0
 95 96  1  0  0  0
 95180  1  0  0  0
 95181  1  0  0  0
 96 98  1  0  0  0
 96182  1  0  0  0
 96183  1  0  0  0
 97100  1  0  0  0
 97185  1  0  0  0
 97186  1  0  0  0
 98187  1  0  0  0
 98188  1  0  0  0
 99101  1  0  0  0
100189  1  0  0  0
100190  1  0  0  0
101191  1  0  0  0
101192  1  0  0  0
102104  1  0  0  0
102195  1  0  0  0
102196  1  0  0  0
103105  1  0  0  0
103197  1  0  0  0
103198  1  0  0  0
104199  1  0  0  0
104200  1  0  0  0
106107  1  0  0  0
106202  1  0  0  0
106203  1  0  0  0
107204  1  0  0  0
107205  1  0  0  0
108109  1  0  0  0
108206  1  0  0  0
108207  1  0  0  0
109208  1  0  0  0
109209  1  0  0  0
110111  1  0  0  0
110210  1  0  0  0
110211  1  0  0  0
111212  1  0  0  0
111213  1  0  0  0
112113  1  0  0  0
112214  1  0  0  0
112215  1  0  0  0
113216  1  0  0  0
113217  1  0  0  0
M  END
> <i_m_stars>
0

> <s_m_entry_id>
56

> <s_m_entry_name>
Structure56

> <PUBCHEM_COMPOUND_CID>
91668186

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
3150

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
30

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
54

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB//gBAAAAAAAAAAAAAAAAAAWLFgAA8YMECAAAAAFix/AAAHgQYCAAADWzl3ga+zvPIFgiqAzX3XAKChCQxsjAY2KH+fNgbZvbi8b+3cAhm9jH++Qe92POOiEABAAACAACQgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2-amino-3-[1-[[4-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[[(1S)-5-amino-1-[[4-[[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyloxymethyl]phenyl]carbamoyl]pentyl]amino]-2-oxo-ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylcarbamoyl]cyclohexyl]methyl]-2,5-dioxo-pyrrolidin-3-yl]sulfanyl-propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-amino-3-[[1-[[4-[[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[[(2S)-6-amino-1-[4-[[[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]heneicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxy-oxomethoxy]methyl]anilino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]-1-oxoethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-triazolyl]methylamino]-oxomethyl]cyclohexyl]methyl]-2,5-dioxo-3-pyrrolidinyl]thio]propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>)-2-amino-3-[1-[[4-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[[(2<I>S</I>)-6-amino-1-[4-[[(19<I>S</I>)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0<SUP>2,11</SUP>.0<SUP>4,9</SUP>.0<SUP>15,20</SUP>]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyloxymethyl]anilino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylcarbamoyl]cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid

> <PUBCHEM_IUPAC_NAME>
(2R)-2-amino-3-[1-[[4-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[[(2S)-6-amino-1-[4-[[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyloxymethyl]anilino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylcarbamoyl]cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-2-azanyl-3-[1-[[4-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S)-6-azanyl-1-[[4-[[(19S)-10,19-diethyl-7-oxidanyl-14,18-bis(oxidanylidene)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyloxymethyl]phenyl]amino]-1-oxidanylidene-hexan-2-yl]amino]-2-oxidanylidene-ethoxy]ethanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1,2,3-triazol-4-yl]methylcarbamoyl]cyclohexyl]methyl]-2,5-bis(oxidanylidene)pyrrolidin-3-yl]sulfanyl-propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2-amino-3-[[1-[[4-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[[(1S)-5-amino-1-[[4-[[(19S)-10,19-diethyl-7-hydroxy-14,18-diketo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]heneicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyloxymethyl]phenyl]carbamoyl]pentyl]amino]-2-keto-ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylcarbamoyl]cyclohexyl]methyl]-2,5-diketo-pyrrolidin-3-yl]thio]propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C76H104N12O24S/c1-3-55-56-37-54(89)16-17-61(56)83-68-57(55)43-87-63(68)38-59-58(71(87)95)45-110-74(99)76(59,4-2)112-75(100)111-44-50-10-14-52(15-11-50)81-70(94)62(7-5-6-18-77)82-66(91)47-109-46-65(90)79-19-21-101-23-25-103-27-29-105-31-33-107-35-36-108-34-32-106-30-28-104-26-24-102-22-20-86-42-53(84-85-86)40-80-69(93)51-12-8-49(9-13-51)41-88-67(92)39-64(72(88)96)113-48-60(78)73(97)98/h10-11,14-17,37-38,42,49,51,60,62,64,89H,3-9,12-13,18-36,39-41,43-48,77-78H2,1-2H3,(H,79,90)(H,80,93)(H,81,94)(H,82,91)(H,97,98)/t49?,51?,60-,62-,64?,76-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ULRUOUDIQPERIJ-PQURJYPBSA-N

> <PUBCHEM_EXACT_MASS>
1600.7007134

> <PUBCHEM_MOLECULAR_FORMULA>
C76H104N12O24S

> <PUBCHEM_MOLECULAR_WEIGHT>
1601.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)C4(CC)OC(=O)OCC5=CC=C(C=C5)NC(=O)C(CCCCN)NC(=O)COCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCN6C=C(N=N6)CNC(=O)C7CCC(CC7)CN8C(=O)CC(C8=O)SCC(C(=O)O)N)C2=NC9=C1C=C(C=C9)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)OC(=O)OCC5=CC=C(C=C5)NC(=O)[C@H](CCCCN)NC(=O)COCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCN6C=C(N=N6)CNC(=O)C7CCC(CC7)CN8C(=O)CC(C8=O)SC[C@@H](C(=O)O)N)C2=NC9=C1C=C(C=C9)O

> <PUBCHEM_CACTVS_TPSA>
498

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1600.7007134

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
113

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
288

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
48  1  3
28  32  8
28  52  8
29  32  8
29  54  8
53  30  6
31  58  8
31  65  8
33  62  8
33  73  8
92  35  6
52  54  8
57  61  8
57  64  8
58  64  8
60  62  8
60  66  8
61  65  8
66  70  8
56  7  6
70  73  8
70  75  8
73  77  8
75  78  8
77  80  8
78  80  8
84  85  8
84  86  8
85  88  8
86  89  8
88  90  8
89  90  8

> <s_m_Source_Path>
D:\Project\ADC\linker_payload

> <s_m_Source_File>
govitecan.sdf

> <i_m_Source_File_Index>
1

> <i_lp_mmshare_version>
61128

> <r_lp_tautomer_probability>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
112.998198

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
govitecan-1

> <s_m_job_name>
ligprep_2

> <i_f3d_flags>
0

> <chiral flag>
1

> <version>
0

> <PUBCHEM_XLOGP3_AA>
-3.3

$$$$
