MRG001
                    3D
 Schrodinger Suite 2023-1.
199202  0  0  1  0            999 V2000
    8.4702   -2.8083   -2.5286 O   0  0  0  0  0  0
    4.6998   -0.3057   -1.6976 O   0  0  0  0  0  0
    8.1692    1.1860   -2.2803 O   0  0  0  0  0  0
   12.0639   -0.2619   -2.6341 O   0  0  0  0  0  0
    0.9240    0.9793   -1.7938 O   0  0  0  0  0  0
   13.9461   -2.0847    1.7107 O   0  0  0  0  0  0
   -1.2935    2.4897    0.3985 O   0  0  0  0  0  0
   -4.7683    0.7879    3.2996 O   0  0  0  0  0  0
   -3.5722   -0.8241    2.2194 O   0  0  0  0  0  0
  -10.0611    3.4446   10.5859 O   0  0  0  0  0  0
   -5.4659    4.7633    9.2219 O   0  0  0  0  0  0
   -9.0314    3.6436   14.7670 O   0  0  0  0  0  0
  -12.7804   10.6873   13.4148 O   0  0  0  0  0  0
  -15.6753    7.4605   11.9564 O   0  0  0  0  0  0
   -9.7231    9.5028   12.5269 O   0  0  0  0  0  0
    7.7321   -0.3311   -0.6461 N   0  0  0  0  0  0
    2.7770    1.4258   -0.5422 N   0  0  0  0  0  0
   12.4841   -1.4208   -0.7281 N   0  0  0  0  0  0
   -0.7353    0.2825    0.2881 N   0  0  0  0  0  0
   -3.8927    1.2916    1.2406 N   0  0  0  0  0  0
   -7.9455    3.7447   11.3792 N   0  0  0  0  0  0
  -10.3995    2.5123   13.3551 N   0  0  0  0  0  0
   -7.0928    3.2425    8.6560 N   0  0  0  0  0  0
  -14.0427    8.8329   12.8492 N   0  0  0  0  0  0
   -8.2918    8.4535   13.9596 N   0  0  0  0  0  0
  -10.0409    9.5732   14.7522 N   0  0  0  0  0  0
    8.9927   -1.0963   -0.7891 C   0  0  1  0  0  0
    8.9412   -2.1157    0.3571 C   0  0  0  0  0  0
    9.3352   -1.7189   -2.1910 C   0  0  1  0  0  0
    7.9932   -1.5015    1.3646 C   0  0  0  0  0  0
    6.9459   -0.7917    0.5099 C   0  0  0  0  0  0
   10.7888   -2.2801   -2.2871 C   0  0  1  0  0  0
    7.4308    0.7703   -1.3866 C   0  0  0  0  0  0
    3.5797    1.9054   -1.7055 C   0  0  2  0  0  0
    4.9041    1.0904   -1.9341 C   0  0  1  0  0  0
    6.1371    1.5663   -1.1126 C   0  0  0  0  0  0
    3.7183    3.4671   -1.7847 C   0  0  2  0  0  0
   11.1036   -2.8631   -3.6856 C   0  0  0  0  0  0
   11.8525   -1.2295   -1.9012 C   0  0  0  0  0  0
    2.3691    4.2066   -1.5504 C   0  0  0  0  0  0
    4.3717    3.9173   -3.1141 C   0  0  0  0  0  0
    1.4974    0.9725   -0.6999 C   0  0  0  0  0  0
    7.1521   -2.4801   -2.9393 C   0  0  0  0  0  0
    0.7093    0.4084    0.5268 C   0  0  2  0  0  0
    3.4328    1.5550    0.7675 C   0  0  0  0  0  0
   13.4889   -0.5297   -0.1349 C   0  0  1  0  0  0
    2.4591    5.7412   -1.5004 C   0  0  0  0  0  0
    1.3189   -0.9659    0.9666 C   0  0  0  0  0  0
    3.9781   -0.9992   -2.7092 C   0  0  0  0  0  0
   13.5927   -0.7436    1.4032 C   0  0  2  0  0  0
   14.8475   -0.6479   -0.8639 C   0  0  0  0  0  0
    1.2080   -2.0841   -0.0934 C   0  0  0  0  0  0
    0.7234   -1.4473    2.3035 C   0  0  0  0  0  0
   -1.6055    1.3050    0.2613 C   0  0  0  0  0  0
   14.4572    0.3073    2.1097 C   0  0  0  0  0  0
   -3.0844    0.9101    0.0529 C   0  0  2  0  0  0
   -3.6058    1.4969   -1.3019 C   0  0  0  0  0  0
   15.7599    0.0169    2.5374 C   0  0  0  0  0  0
   13.9339    1.5887    2.3153 C   0  0  0  0  0  0
   -5.0126    0.9593   -1.6206 C   0  0  0  0  0  0
   -2.6783    1.2258   -2.5071 C   0  0  0  0  0  0
   16.5240    0.9950    3.1684 C   0  0  0  0  0  0
   14.6978    2.5664    2.9466 C   0  0  0  0  0  0
   -4.4584    2.6455    1.3717 C   0  0  0  0  0  0
   -4.0424    0.3180    2.2510 C   0  0  0  0  0  0
   15.9895    2.2650    3.3711 C   0  0  0  0  0  0
   -4.9870   -0.0077    4.4585 C   0  0  0  0  0  0
   -5.5235    0.8685    5.5746 C   0  0  0  0  0  0
   -6.8860    0.8654    5.8731 C   0  0  0  0  0  0
   -4.6473    1.6731    6.3040 C   0  0  0  0  0  0
   -9.3734    2.0554   12.4187 C   0  0  1  0  0  0
   -9.7892    0.7318   11.7106 C   0  0  0  0  0  0
   -7.5230    4.8206   10.4765 C   0  0  1  0  0  0
   -7.3718    1.6673    6.9019 C   0  0  0  0  0  0
   -5.1310    2.4784    7.3315 C   0  0  0  0  0  0
   -6.5025    2.4827    7.6310 C   0  0  0  0  0  0
   -6.9280    6.0108   11.2683 C   0  0  0  0  0  0
   -9.1511    3.1554   11.3642 C   0  0  0  0  0  0
   -6.5828    4.2664    9.3782 C   0  0  0  0  0  0
   -7.9291    6.6363   12.2611 C   0  0  0  0  0  0
   -9.9200   -0.4179   12.7259 C   0  0  0  0  0  0
   -8.8446    0.2992   10.5668 C   0  0  0  0  0  0
  -11.3906    3.9028   15.1136 C   0  0  0  0  0  0
  -12.2506    4.8385   14.2286 C   0  0  0  0  0  0
  -10.1625    3.3225   14.4012 C   0  0  0  0  0  0
  -11.4766    6.0044   13.5697 C   0  0  0  0  0  0
   -7.3730    7.8822   12.9760 C   0  0  0  0  0  0
  -12.3513    6.9714   12.7537 C   0  0  0  0  0  0
  -13.3065    7.8193   13.6172 C   0  0  0  0  0  0
  -13.7123   10.1381   12.8266 C   0  0  0  0  0  0
  -15.1343    8.5557   12.1111 C   0  0  0  0  0  0
   -9.3697    9.1969   13.6642 C   0  0  0  0  0  0
  -14.6788   10.7496   11.9690 C   0  0  0  0  0  0
  -15.5254    9.8075   11.5428 C   0  0  0  0  0  0
    9.7672   -0.3593   -0.5735 H   0  0  0  0  0  0
    8.5229   -3.0625    0.0120 H   0  0  0  0  0  0
    9.9285   -2.3375    0.7634 H   0  0  0  0  0  0
    9.2480   -0.9579   -2.9677 H   0  0  0  0  0  0
    7.5507   -2.2312    2.0433 H   0  0  0  0  0  0
    8.5262   -0.7738    1.9795 H   0  0  0  0  0  0
    6.5051    0.0041    1.1084 H   0  0  0  0  0  0
    6.2057   -1.5255    0.1884 H   0  0  0  0  0  0
   10.8650   -3.1111   -1.5823 H   0  0  0  0  0  0
    3.0043    1.6680   -2.6007 H   0  0  0  0  0  0
    5.1927    1.1943   -2.9829 H   0  0  0  0  0  0
    5.9327    1.6036   -0.0488 H   0  0  0  0  0  0
    6.3497    2.6070   -1.3564 H   0  0  0  0  0  0
    4.3820    3.7814   -0.9786 H   0  0  0  0  0  0
   12.1219   -3.2525   -3.7382 H   0  0  0  0  0  0
   10.4383   -3.6911   -3.9318 H   0  0  0  0  0  0
   10.9995   -2.1129   -4.4710 H   0  0  0  0  0  0
    1.6523    3.9145   -2.3195 H   0  0  0  0  0  0
    1.9326    3.8885   -0.6036 H   0  0  0  0  0  0
    3.7396    3.6709   -3.9681 H   0  0  0  0  0  0
    4.5509    4.9917   -3.1344 H   0  0  0  0  0  0
    5.3424    3.4527   -3.2807 H   0  0  0  0  0  0
    6.6844   -3.3607   -3.3789 H   0  0  0  0  0  0
    6.5391   -2.1826   -2.0919 H   0  0  0  0  0  0
    7.1390   -1.6872   -3.6883 H   0  0  0  0  0  0
   12.2200   -2.2214   -0.1732 H   0  0  0  0  0  0
    0.7834    1.1264    1.3441 H   0  0  0  0  0  0
    4.1962    0.7858    0.8769 H   0  0  0  0  0  0
    3.9116    2.5292    0.8622 H   0  0  0  0  0  0
    2.7670    1.4606    1.6216 H   0  0  0  0  0  0
   13.1333    0.4937   -0.2790 H   0  0  0  0  0  0
    1.4998    6.1730   -1.2138 H   0  0  0  0  0  0
    3.1999    6.0716   -0.7716 H   0  0  0  0  0  0
    2.7227    6.1653   -2.4690 H   0  0  0  0  0  0
    2.3834   -0.8367    1.1602 H   0  0  0  0  0  0
    3.8808   -2.0472   -2.4269 H   0  0  0  0  0  0
    2.9740   -0.6000   -2.8485 H   0  0  0  0  0  0
    4.5026   -0.9611   -3.6647 H   0  0  0  0  0  0
   12.5918   -0.6320    1.8257 H   0  0  0  0  0  0
   -1.0779   -0.6585    0.1595 H   0  0  0  0  0  0
   15.5983   -0.0046   -0.4054 H   0  0  0  0  0  0
   15.2393   -1.6647   -0.8214 H   0  0  0  0  0  0
   14.7742   -0.3415   -1.9079 H   0  0  0  0  0  0
    0.1685   -2.2930   -0.3471 H   0  0  0  0  0  0
    1.7267   -1.8216   -1.0143 H   0  0  0  0  0  0
    1.6505   -3.0120    0.2694 H   0  0  0  0  0  0
   -0.3461   -1.6438    2.2217 H   0  0  0  0  0  0
    1.2021   -2.3672    2.6401 H   0  0  0  0  0  0
    0.8645   -0.7006    3.0854 H   0  0  0  0  0  0
   -3.1331   -0.1729   -0.0788 H   0  0  0  0  0  0
   -3.6852    2.5807   -1.2252 H   0  0  0  0  0  0
   13.4824   -2.6690    1.1070 H   0  0  0  0  0  0
   16.1878   -0.9624    2.3804 H   0  0  0  0  0  0
   12.9333    1.8288    1.9856 H   0  0  0  0  0  0
   -5.0061   -0.1269   -1.7161 H   0  0  0  0  0  0
   -5.7300    1.2177   -0.8421 H   0  0  0  0  0  0
   -5.3913    1.3720   -2.5561 H   0  0  0  0  0  0
   -2.4470    0.1639   -2.5976 H   0  0  0  0  0  0
   -3.1442    1.5422   -3.4408 H   0  0  0  0  0  0
   -1.7364    1.7695   -2.4326 H   0  0  0  0  0  0
   17.5276    0.7700    3.4979 H   0  0  0  0  0  0
   14.2909    3.5542    3.1050 H   0  0  0  0  0  0
   -5.5130    2.6462    1.0961 H   0  0  0  0  0  0
   -4.3715    3.0204    2.3922 H   0  0  0  0  0  0
   -3.9369    3.3609    0.7375 H   0  0  0  0  0  0
   16.5828    3.0237    3.8600 H   0  0  0  0  0  0
   -5.6922   -0.8089    4.2321 H   0  0  0  0  0  0
   -4.0573   -0.4738    4.7905 H   0  0  0  0  0  0
   -7.5688    0.2434    5.3125 H   0  0  0  0  0  0
   -3.5908    1.6736    6.0776 H   0  0  0  0  0  0
   -8.4407    1.8754   12.9581 H   0  0  0  0  0  0
  -10.7779    0.8739   11.2706 H   0  0  0  0  0  0
   -8.3872    5.2212    9.9425 H   0  0  0  0  0  0
   -8.4296    1.6529    7.1251 H   0  0  0  0  0  0
   -4.4198    3.0730    7.8819 H   0  0  0  0  0  0
   -6.0398    5.6815   11.8101 H   0  0  0  0  0  0
   -6.5986    6.7796   10.5671 H   0  0  0  0  0  0
   -7.2595    3.4473   12.0579 H   0  0  0  0  0  0
  -11.3520    2.2856   13.1083 H   0  0  0  0  0  0
   -8.8416    6.9055   11.7267 H   0  0  0  0  0  0
   -8.2142    5.8976   13.0115 H   0  0  0  0  0  0
   -8.0453    2.9836    8.8686 H   0  0  0  0  0  0
   -8.9730   -0.6079   13.2320 H   0  0  0  0  0  0
  -10.6661   -0.1973   13.4895 H   0  0  0  0  0  0
  -10.2260   -1.3432   12.2367 H   0  0  0  0  0  0
   -7.8119    0.2360   10.9106 H   0  0  0  0  0  0
   -9.1229   -0.6805   10.1777 H   0  0  0  0  0  0
   -8.8742    0.9874    9.7223 H   0  0  0  0  0  0
  -11.0586    4.4538   15.9951 H   0  0  0  0  0  0
  -11.9973    3.0823   15.4986 H   0  0  0  0  0  0
  -12.7491    4.2520   13.4547 H   0  0  0  0  0  0
  -13.0527    5.2396   14.8486 H   0  0  0  0  0  0
  -10.9295    6.5611   14.3314 H   0  0  0  0  0  0
  -10.7201    5.5981   12.8978 H   0  0  0  0  0  0
  -11.6949    7.6359   12.1909 H   0  0  0  0  0  0
  -12.9195    6.4047   12.0146 H   0  0  0  0  0  0
   -7.0730    8.6362   12.2453 H   0  0  0  0  0  0
   -6.4468    7.6188   13.4881 H   0  0  0  0  0  0
  -12.7293    8.3014   14.4079 H   0  0  0  0  0  0
  -14.0110    7.1747   14.1442 H   0  0  0  0  0  0
   -8.0855    8.2634   14.9293 H   0  0  0  0  0  0
  -14.7106   11.7996   11.7176 H   0  0  0  0  0  0
  -16.3681    9.9548   10.8831 H   0  0  0  0  0  0
  -10.8757   10.1343   14.6586 H   0  0  0  0  0  0
   -9.7153    9.3142   15.6715 H   0  0  0  0  0  0
  1 29  1  0  0  0
  1 43  1  0  0  0
  2 35  1  0  0  0
  2 49  1  0  0  0
  3 33  2  0  0  0
  4 39  2  0  0  0
  5 42  2  0  0  0
  6 50  1  0  0  0
  6146  1  0  0  0
  7 54  2  0  0  0
  8 65  1  0  0  0
  8 67  1  0  0  0
  9 65  2  0  0  0
 10 78  2  0  0  0
 11 79  2  0  0  0
 12 85  2  0  0  0
 13 90  2  0  0  0
 14 91  2  0  0  0
 15 92  2  0  0  0
 16 27  1  0  0  0
 16 31  1  0  0  0
 16 33  1  0  0  0
 17 34  1  0  0  0
 17 42  1  0  0  0
 17 45  1  0  0  0
 18 39  1  0  0  0
 18 46  1  0  0  0
 18120  1  0  0  0
 19 44  1  0  0  0
 19 54  1  0  0  0
 19134  1  0  0  0
 20 56  1  0  0  0
 20 64  1  0  0  0
 20 65  1  0  0  0
 21 73  1  0  0  0
 21 78  1  0  0  0
 21172  1  0  0  0
 22 71  1  0  0  0
 22 85  1  0  0  0
 22173  1  0  0  0
 23 76  1  0  0  0
 23 79  1  0  0  0
 23176  1  0  0  0
 24 89  1  0  0  0
 24 90  1  0  0  0
 24 91  1  0  0  0
 25 87  1  0  0  0
 25 92  1  0  0  0
 25195  1  0  0  0
 26 92  1  0  0  0
 26198  1  0  0  0
 26199  1  0  0  0
 27 28  1  0  0  0
 27 29  1  0  0  0
 27 95  1  0  0  0
 28 30  1  0  0  0
 28 96  1  0  0  0
 28 97  1  0  0  0
 29 32  1  0  0  0
 29 98  1  0  0  0
 30 31  1  0  0  0
 30 99  1  0  0  0
 30100  1  0  0  0
 31101  1  0  0  0
 31102  1  0  0  0
 32 38  1  0  0  0
 32 39  1  0  0  0
 32103  1  0  0  0
 33 36  1  0  0  0
 34 35  1  0  0  0
 34 37  1  0  0  0
 34104  1  0  0  0
 35 36  1  0  0  0
 35105  1  0  0  0
 36106  1  0  0  0
 36107  1  0  0  0
 37 40  1  0  0  0
 37 41  1  0  0  0
 37108  1  0  0  0
 38109  1  0  0  0
 38110  1  0  0  0
 38111  1  0  0  0
 40 47  1  0  0  0
 40112  1  0  0  0
 40113  1  0  0  0
 41114  1  0  0  0
 41115  1  0  0  0
 41116  1  0  0  0
 42 44  1  0  0  0
 43117  1  0  0  0
 43118  1  0  0  0
 43119  1  0  0  0
 44 48  1  0  0  0
 44121  1  0  0  0
 45122  1  0  0  0
 45123  1  0  0  0
 45124  1  0  0  0
 46 50  1  0  0  0
 46 51  1  0  0  0
 46125  1  0  0  0
 47126  1  0  0  0
 47127  1  0  0  0
 47128  1  0  0  0
 48 52  1  0  0  0
 48 53  1  0  0  0
 48129  1  0  0  0
 49130  1  0  0  0
 49131  1  0  0  0
 49132  1  0  0  0
 50 55  1  0  0  0
 50133  1  0  0  0
 51135  1  0  0  0
 51136  1  0  0  0
 51137  1  0  0  0
 52138  1  0  0  0
 52139  1  0  0  0
 52140  1  0  0  0
 53141  1  0  0  0
 53142  1  0  0  0
 53143  1  0  0  0
 54 56  1  0  0  0
 55 58  2  0  0  0
 55 59  1  0  0  0
 56 57  1  0  0  0
 56144  1  0  0  0
 57 60  1  0  0  0
 57 61  1  0  0  0
 57145  1  0  0  0
 58 62  1  0  0  0
 58147  1  0  0  0
 59 63  2  0  0  0
 59148  1  0  0  0
 60149  1  0  0  0
 60150  1  0  0  0
 60151  1  0  0  0
 61152  1  0  0  0
 61153  1  0  0  0
 61154  1  0  0  0
 62 66  2  0  0  0
 62155  1  0  0  0
 63 66  1  0  0  0
 63156  1  0  0  0
 64157  1  0  0  0
 64158  1  0  0  0
 64159  1  0  0  0
 66160  1  0  0  0
 67 68  1  0  0  0
 67161  1  0  0  0
 67162  1  0  0  0
 68 69  2  0  0  0
 68 70  1  0  0  0
 69 74  1  0  0  0
 69163  1  0  0  0
 70 75  2  0  0  0
 70164  1  0  0  0
 71 72  1  0  0  0
 71 78  1  0  0  0
 71165  1  0  0  0
 72 81  1  0  0  0
 72 82  1  0  0  0
 72166  1  0  0  0
 73 77  1  0  0  0
 73 79  1  0  0  0
 73167  1  0  0  0
 74 76  2  0  0  0
 74168  1  0  0  0
 75 76  1  0  0  0
 75169  1  0  0  0
 77 80  1  0  0  0
 77170  1  0  0  0
 77171  1  0  0  0
 80 87  1  0  0  0
 80174  1  0  0  0
 80175  1  0  0  0
 81177  1  0  0  0
 81178  1  0  0  0
 81179  1  0  0  0
 82180  1  0  0  0
 82181  1  0  0  0
 82182  1  0  0  0
 83 84  1  0  0  0
 83 85  1  0  0  0
 83183  1  0  0  0
 83184  1  0  0  0
 84 86  1  0  0  0
 84185  1  0  0  0
 84186  1  0  0  0
 86 88  1  0  0  0
 86187  1  0  0  0
 86188  1  0  0  0
 87191  1  0  0  0
 87192  1  0  0  0
 88 89  1  0  0  0
 88189  1  0  0  0
 88190  1  0  0  0
 89193  1  0  0  0
 89194  1  0  0  0
 90 93  1  0  0  0
 91 94  1  0  0  0
 93 94  2  0  0  0
 93196  1  0  0  0
 94197  1  0  0  0
M  END
> <s_m_entry_id>
110

> <s_m_entry_name>
vedotin_Mc-Val-Cit-MMAE.1

> <PUBCHEM_COMPOUND_CID>
46944733

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
2520

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
15

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
39

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB//AAAAAAAAAAAAAAAAAAAAWIAAAAwYAAAAAAAAAABQAAAHgAQCAAADTzhmAYzyIPABgCIAiVSWACCAAAhAgAIiIGIbMiKdjbAsbmdcAhm9iPY+Yec2eOOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methyl-butanoyl]amino]-5-ureido-pentanoyl]amino]phenyl]methyl N-[(1S)-1-[[(1S)-1-[[(1S,2R)-4-[(2S)-2-[(1R,2R)-3-[[(1R,2S)-2-hydroxy-1-methyl-2-phenyl-ethyl]amino]-1-methoxy-2-methyl-3-oxo-propyl]pyrrolidin-1-yl]-2-methoxy-1-[(1S)-1-methylpropyl]-4-oxo-butyl]-methyl-carbamoyl]-2-methyl-propyl]carbamoyl]-2-methyl-propyl]-N-methyl-carbamate

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]-1-pyrrolidinyl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamic acid [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[6-(2,5-dioxo-1-pyrrolyl)-1-oxohexyl]amino]-3-methyl-1-oxobutyl]amino]-1-oxopentyl]amino]phenyl]methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[4-[[(2<I>S</I>)-5-(carbamoylamino)-2-[[(2<I>S</I>)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl <I>N</I>-[(2<I>S</I>)-1-[[(2<I>S</I>)-1-[[(3<I>R</I>,4<I>S</I>,5<I>S</I>)-1-[(2<I>S</I>)-2-[(1<I>R</I>,2<I>R</I>)-3-[[(1<I>S</I>,2<I>R</I>)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-<I>N</I>-methylcarbamate

> <PUBCHEM_IUPAC_NAME>
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-[[(2S)-5-(aminocarbonylamino)-2-[[(2S)-2-[6-[2,5-bis(oxidanylidene)pyrrol-1-yl]hexanoylamino]-3-methyl-butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxidanylidene-3-[[(1S,2R)-1-oxidanyl-1-phenyl-propan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxidanylidene-heptan-4-yl]-methyl-amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]-N-methyl-carbamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(1S)-1-[[(1S)-1-[[(1S,2R)-4-[(2S)-2-[(1R,2R)-3-[[(1R,2S)-2-hydroxy-1-methyl-2-phenyl-ethyl]amino]-3-keto-1-methoxy-2-methyl-propyl]pyrrolidino]-4-keto-2-methoxy-1-[(1S)-1-methylpropyl]butyl]-methyl-carbamoyl]-2-methyl-propyl]carbamoyl]-2-methyl-propyl]-N-methyl-carbamic acid [4-[[(2S)-2-[[(2S)-2-(6-maleimidohexanoylamino)-3-methyl-butanoyl]amino]-5-ureido-pentanoyl]amino]benzyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C68H105N11O15/c1-15-43(8)59(51(92-13)38-55(83)78-37-23-27-50(78)61(93-14)44(9)62(85)71-45(10)60(84)47-24-18-16-19-25-47)76(11)66(89)57(41(4)5)75-65(88)58(42(6)7)77(12)68(91)94-39-46-29-31-48(32-30-46)72-63(86)49(26-22-35-70-67(69)90)73-64(87)56(40(2)3)74-52(80)28-20-17-21-36-79-53(81)33-34-54(79)82/h16,18-19,24-25,29-34,40-45,49-51,56-61,84H,15,17,20-23,26-28,35-39H2,1-14H3,(H,71,85)(H,72,86)(H,73,87)(H,74,80)(H,75,88)(H3,69,70,90)/t43-,44+,45+,49-,50-,51+,56-,57-,58-,59-,60+,61+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NLMBVBUNULOTNS-HOKPPMCLSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
1315.77916168

> <PUBCHEM_MOLECULAR_FORMULA>
C68H105N11O15

> <PUBCHEM_MOLECULAR_WEIGHT>
1316.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(C)C(C2=CC=CC=C2)O)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)N(C)C(=O)OCC3=CC=C(C=C3)NC(=O)C(CCCNC(=O)N)NC(=O)C(C(C)C)NC(=O)CCCCCN4C(=O)C=CC4=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@H](C)[C@H](C2=CC=CC=C2)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)OCC3=CC=C(C=C3)NC(=O)[C@H](CCCNC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)CCCCCN4C(=O)C=CC4=O

> <PUBCHEM_CACTVS_TPSA>
347

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1315.77916168

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
94

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
12

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
29  1  5
34  17  5
46  18  5
44  19  6
35  2  5
56  20  5
73  21  6
71  22  5
27  95  6
32  38  5
37  41  5
55  58  8
55  59  8
58  62  8
59  63  8
50  6  5
62  66  8
63  66  8
68  69  8
68  70  8
69  74  8
70  75  8
74  76  8
75  76  8

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

> <s_m_Source_File>
vedotin_Mc-Val-Cit-MMAE.sdf

> <i_m_Source_File_Index>
1

> <i_lp_mmshare_version>
61128

> <i_f3d_flags>
0

> <r_lp_tautomer_probability>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
72.033893

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
Mc-Val-Cit-PABC-MMAE-1

> <s_m_job_name>
ligprep_7

$$$$
