Rovalpituzumab tesirine
                    3D
 Schrodinger Suite 2023-1.
208215  0  0  1  0            999 V2000
   -5.0162   10.5742   -9.9997 O   0  0  0  0  0  0
   -2.7562   11.2017  -15.1719 O   0  0  0  0  0  0
   -2.0565    9.8437   -9.5488 O   0  0  0  0  0  0
   -2.4724   16.1468  -11.2023 O   0  0  0  0  0  0
   -0.7570   11.5166  -10.3812 O   0  0  0  0  0  0
   -2.7020   16.1703  -13.8507 O   0  0  0  0  0  0
   -2.4885   18.8717   -5.1511 O   0  0  0  0  0  0
   -3.1660   17.3018    0.9110 O   0  0  0  0  0  0
   -4.5856   17.8102   -3.9215 O   0  0  0  0  0  0
   -4.2762    6.0320   -3.7392 O   0  0  0  0  0  0
   -1.6224    3.0103   -3.3740 O   0  0  0  0  0  0
   -2.8078    0.0028   -1.2832 O   0  0  0  0  0  0
    1.0982    0.2525    0.4117 O   0  0  0  0  0  0
    2.2108    0.4774    2.9920 O   0  0  0  0  0  0
    2.4544    0.3572    6.6185 O   0  0  0  0  0  0
    2.4335    1.2650    9.3016 O   0  0  0  0  0  0
   -1.7352    0.6151    5.1308 O   0  0  0  0  0  0
    1.2249    3.0907   11.0513 O   0  0  0  0  0  0
   -3.8250    1.3806    1.7346 O   0  0  0  0  0  0
   -2.1322    1.3826    8.7034 O   0  0  0  0  0  0
   -2.3138   -3.5144    1.9123 O   0  0  0  0  0  0
   -5.6917   -2.2779   -0.9109 O   0  0  0  0  0  0
   -1.3540    3.5823   10.2058 O   0  0  0  0  0  0
   -4.2301   10.3586  -13.6237 N   0  0  0  0  0  0
   -2.9890   11.2540  -11.1097 N   0  0  0  0  0  0
   -1.9596   19.1893    1.3957 N   0  0  0  0  0  0
   -0.1401   19.6513   -0.9937 N   0  0  0  0  0  0
   -3.2551    5.0910   -5.5779 N   0  0  0  0  0  0
   -3.7731    3.2969   -2.6719 N   0  0  0  0  0  0
   -1.2070    1.5603   -0.9354 N   0  0  0  0  0  0
   -4.1642   -2.7315    0.7652 N   0  0  0  0  0  0
   -2.6860   -0.3922    2.5625 N   0  0  0  0  0  0
   -5.0420   10.5117  -12.4149 C   0  0  1  0  0  0
   -6.1063    9.4133  -12.5780 C   0  0  0  0  0  0
   -4.1837   10.3792  -11.1290 C   0  0  2  0  0  0
   -5.6777    8.6568  -13.8135 C   0  0  0  0  0  0
   -4.5970    9.2589  -14.3337 C   0  0  0  0  0  0
   -3.3506   11.2898  -14.0925 C   0  0  0  0  0  0
   -2.9511   12.4856  -11.8085 C   0  0  0  0  0  0
   -3.1176   12.5132  -13.2143 C   0  0  0  0  0  0
   -6.4284    7.4327  -14.2899 C   0  0  0  0  0  0
   -2.7537   13.7068  -11.1466 C   0  0  0  0  0  0
   -1.8384   10.9187  -10.3512 C   0  0  0  0  0  0
   -3.0116   13.7321  -13.9008 C   0  0  0  0  0  0
   -2.6748   14.9290  -11.8293 C   0  0  0  0  0  0
   -2.7980   14.9408  -13.2218 C   0  0  0  0  0  0
   -1.0412    9.3420   -8.6898 C   0  0  0  0  0  0
   -2.2993   16.1909   -9.7886 C   0  0  0  0  0  0
   -2.0795   17.6476   -9.3556 C   0  0  0  0  0  0
   -1.6238    8.2317   -7.8367 C   0  0  0  0  0  0
   -1.8448   17.7844   -7.8411 C   0  0  0  0  0  0
   -2.8147   16.2472  -15.2676 C   0  0  0  0  0  0
   -1.6479   19.2431   -7.3875 C   0  0  0  0  0  0
   -1.3516   20.4694    1.0275 C   0  0  1  0  0  0
   -1.0530   21.1279    2.3828 C   0  0  0  0  0  0
   -2.1882    8.5322   -6.5971 C   0  0  0  0  0  0
   -1.6035    6.9154   -8.2972 C   0  0  0  0  0  0
   -1.5005   20.1040    3.3991 C   0  0  0  0  0  0
   -1.3742   19.3794   -5.8810 C   0  0  0  0  0  0
   -1.9927   19.0371    2.7495 C   0  0  0  0  0  0
   -0.1332   20.2145    0.1448 C   0  0  0  0  0  0
   -2.5587   18.3123    0.5375 C   0  0  0  0  0  0
   -2.7369    7.5185   -5.8165 C   0  0  0  0  0  0
   -2.1521    5.9001   -7.5189 C   0  0  0  0  0  0
   -2.4465   18.6026   -0.9589 C   0  0  0  0  0  0
   -2.7268    6.1919   -6.2789 C   0  0  0  0  0  0
   -1.3327   19.2139   -1.6041 C   0  0  0  0  0  0
   -1.3643   20.3559    4.8849 C   0  0  0  0  0  0
   -2.4400   18.8074   -3.7695 C   0  0  0  0  0  0
   -1.3588   19.2637   -3.0034 C   0  0  0  0  0  0
   -3.5277   18.1379   -1.7272 C   0  0  0  0  0  0
   -3.5415   18.2456   -3.1234 C   0  0  0  0  0  0
   -3.9494    5.0573   -4.4193 C   0  0  0  0  0  0
   -4.3799    3.6485   -3.9558 C   0  0  2  0  0  0
   -2.0526    2.7515   -1.0233 C   0  0  1  0  0  0
   -1.3123    3.9983   -0.4519 C   0  0  0  0  0  0
   -2.4705    3.0295   -2.4804 C   0  0  0  0  0  0
   -5.9079    3.5546   -3.8019 C   0  0  0  0  0  0
   -0.9908    3.8121    1.0431 C   0  0  0  0  0  0
   -2.0525    5.3395   -0.6514 C   0  0  0  0  0  0
   -5.7327   17.2182   -3.3212 C   0  0  0  0  0  0
   -1.6295    0.2905   -1.0741 C   0  0  0  0  0  0
   -0.6000   -0.8452   -0.9333 C   0  0  0  0  0  0
    0.8813   -0.4251   -0.8201 C   0  0  0  0  0  0
    2.4362    0.6912    0.5950 C   0  0  0  0  0  0
    2.5712    1.3831    1.9570 C   0  0  0  0  0  0
    2.4843    0.9691    4.2970 C   0  0  0  0  0  0
    1.9984   -0.0483    5.3358 C   0  0  0  0  0  0
    2.0115   -0.4802    7.6780 C   0  0  0  0  0  0
    2.7328   -0.0849    8.9734 C   0  0  0  0  0  0
   -4.9335   -2.1901    1.9019 C   0  0  0  0  0  0
   -5.0769   -0.6449    1.9718 C   0  0  0  0  0  0
   -3.7917    0.1967    2.0717 C   0  0  0  0  0  0
   -1.3930    0.2622    2.7633 C   0  0  0  0  0  0
   -2.9674   -3.3394    0.8836 C   0  0  0  0  0  0
   -4.6224   -2.7308   -0.5017 C   0  0  0  0  0  0
    3.1145    1.7362   10.4584 C   0  0  0  0  0  0
   -1.3757    1.2738    3.9230 C   0  0  0  0  0  0
   -2.6138   -3.7306   -0.4448 C   0  0  0  0  0  0
   -3.5979   -3.3651   -1.2704 C   0  0  0  0  0  0
    2.6207    3.1483   10.7985 C   0  0  0  0  0  0
   -1.7296    1.4630    6.2700 C   0  0  0  0  0  0
   -2.2691    0.6743    7.4761 C   0  0  0  0  0  0
    0.6222    4.3495   11.3177 C   0  0  0  0  0  0
   -0.8933    4.1412   11.4276 C   0  0  0  0  0  0
   -3.0202    2.4823    8.8833 C   0  0  0  0  0  0
   -2.7086    3.1577   10.2245 C   0  0  0  0  0  0
   -5.5300   11.4884  -12.4303 H   0  0  0  0  0  0
   -6.1585    8.7513  -11.7123 H   0  0  0  0  0  0
   -7.1051    9.8340  -12.7004 H   0  0  0  0  0  0
   -3.8592    9.3362  -11.0997 H   0  0  0  0  0  0
   -4.0317    8.9872  -15.2155 H   0  0  0  0  0  0
   -6.4176    6.6593  -13.5217 H   0  0  0  0  0  0
   -7.4652    7.6862  -14.5115 H   0  0  0  0  0  0
   -5.9741    7.0253  -15.1936 H   0  0  0  0  0  0
   -4.5418   10.2834   -9.2171 H   0  0  0  0  0  0
   -2.6509   13.6817  -10.0721 H   0  0  0  0  0  0
   -3.1161   13.7420  -14.9762 H   0  0  0  0  0  0
   -0.2047    8.9604   -9.2774 H   0  0  0  0  0  0
   -0.6572   10.1359   -8.0466 H   0  0  0  0  0  0
   -3.1820   15.7878   -9.2881 H   0  0  0  0  0  0
   -1.4369   15.5870   -9.4995 H   0  0  0  0  0  0
   -1.2254   18.0600   -9.8949 H   0  0  0  0  0  0
   -2.9454   18.2439   -9.6468 H   0  0  0  0  0  0
   -2.6910   17.3495   -7.3067 H   0  0  0  0  0  0
   -0.9706   17.1966   -7.5568 H   0  0  0  0  0  0
   -2.7142   17.2865  -15.5802 H   0  0  0  0  0  0
   -2.0279   15.6765  -15.7631 H   0  0  0  0  0  0
   -3.7873   15.8926  -15.6118 H   0  0  0  0  0  0
   -0.8160   19.6842   -7.9381 H   0  0  0  0  0  0
   -2.5288   19.8316   -7.6481 H   0  0  0  0  0  0
   -2.0898   21.0707    0.4941 H   0  0  0  0  0  0
   -0.0001   21.3795    2.5233 H   0  0  0  0  0  0
   -1.6041   22.0619    2.4994 H   0  0  0  0  0  0
   -2.2050    9.5510   -6.2373 H   0  0  0  0  0  0
   -1.1684    6.6780   -9.2573 H   0  0  0  0  0  0
   -1.2139   20.4298   -5.6321 H   0  0  0  0  0  0
   -0.4640   18.8331   -5.6270 H   0  0  0  0  0  0
   -2.3960   18.1249    3.1693 H   0  0  0  0  0  0
    0.8333   20.5431    0.5158 H   0  0  0  0  0  0
   -3.1556    7.7964   -4.8633 H   0  0  0  0  0  0
   -2.1307    4.8852   -7.8902 H   0  0  0  0  0  0
   -0.3177   20.5086    5.1490 H   0  0  0  0  0  0
   -1.9268   21.2447    5.1715 H   0  0  0  0  0  0
   -1.7436   19.5102    5.4592 H   0  0  0  0  0  0
   -0.5006   19.6899   -3.5018 H   0  0  0  0  0  0
   -4.3735   17.6826   -1.2331 H   0  0  0  0  0  0
   -3.0867    4.1994   -6.0205 H   0  0  0  0  0  0
   -4.0729    2.9008   -4.6909 H   0  0  0  0  0  0
   -2.9511    2.5804   -0.4288 H   0  0  0  0  0  0
   -0.3548    4.0894   -0.9677 H   0  0  0  0  0  0
   -4.3977    3.2903   -1.8786 H   0  0  0  0  0  0
   -6.4139    3.8055   -4.7349 H   0  0  0  0  0  0
   -6.2113    2.5435   -3.5283 H   0  0  0  0  0  0
   -6.2791    4.2305   -3.0303 H   0  0  0  0  0  0
   -1.8991    3.6596    1.6269 H   0  0  0  0  0  0
   -0.3408    2.9537    1.2100 H   0  0  0  0  0  0
   -0.4771    4.6832    1.4503 H   0  0  0  0  0  0
   -3.0667    5.2932   -0.2534 H   0  0  0  0  0  0
   -1.5356    6.1529   -0.1416 H   0  0  0  0  0  0
   -2.1161    5.6245   -1.7017 H   0  0  0  0  0  0
   -0.2290    1.7336   -0.7538 H   0  0  0  0  0  0
   -6.4459   16.9475   -4.0996 H   0  0  0  0  0  0
   -5.4749   16.3071   -2.7793 H   0  0  0  0  0  0
   -6.2327   17.9113   -2.6427 H   0  0  0  0  0  0
   -0.8689   -1.4109   -0.0411 H   0  0  0  0  0  0
   -0.7182   -1.5168   -1.7845 H   0  0  0  0  0  0
    1.1584    0.2183   -1.6580 H   0  0  0  0  0  0
    1.5125   -1.3143   -0.8647 H   0  0  0  0  0  0
    3.1224   -0.1564    0.5459 H   0  0  0  0  0  0
    2.7149    1.3879   -0.1975 H   0  0  0  0  0  0
    1.9314    2.2663    1.9966 H   0  0  0  0  0  0
    3.6025    1.7185    2.0825 H   0  0  0  0  0  0
    3.5567    1.1358    4.4154 H   0  0  0  0  0  0
    1.9846    1.9260    4.4583 H   0  0  0  0  0  0
    2.3857   -1.0403    5.0960 H   0  0  0  0  0  0
    0.9091   -0.1070    5.3176 H   0  0  0  0  0  0
    0.9313   -0.3844    7.8013 H   0  0  0  0  0  0
    2.2270   -1.5270    7.4555 H   0  0  0  0  0  0
    3.8091   -0.2121    8.8427 H   0  0  0  0  0  0
    2.4190   -0.7449    9.7840 H   0  0  0  0  0  0
   -5.9151   -2.6614    1.9663 H   0  0  0  0  0  0
   -4.4510   -2.5077    2.8280 H   0  0  0  0  0  0
   -5.4952   -0.3412    1.0107 H   0  0  0  0  0  0
   -5.8373   -0.3454    2.6934 H   0  0  0  0  0  0
   -0.6637   -0.5238    2.9621 H   0  0  0  0  0  0
   -1.0728    0.7451    1.8408 H   0  0  0  0  0  0
   -2.7357   -1.3652    2.8288 H   0  0  0  0  0  0
    2.9300    1.0734   11.3064 H   0  0  0  0  0  0
    4.1912    1.7515   10.2802 H   0  0  0  0  0  0
   -2.0751    2.0870    3.7212 H   0  0  0  0  0  0
   -0.3830    1.7168    4.0084 H   0  0  0  0  0  0
   -1.7014   -4.2376   -0.7224 H   0  0  0  0  0  0
   -3.6281   -3.5238   -2.3384 H   0  0  0  0  0  0
    2.8300    3.8213    9.9648 H   0  0  0  0  0  0
    3.1477    3.5295   11.6748 H   0  0  0  0  0  0
   -0.7153    1.8120    6.4725 H   0  0  0  0  0  0
   -2.3523    2.3391    6.0844 H   0  0  0  0  0  0
   -1.7031   -0.2528    7.5746 H   0  0  0  0  0  0
   -3.3079    0.3790    7.3177 H   0  0  0  0  0  0
    1.0158    4.7684   12.2452 H   0  0  0  0  0  0
    0.8375    5.0568   10.5142 H   0  0  0  0  0  0
   -2.9096    3.2139    8.0826 H   0  0  0  0  0  0
   -4.0547    2.1354    8.8730 H   0  0  0  0  0  0
   -1.3969    5.0894   11.6221 H   0  0  0  0  0  0
   -1.1075    3.4723   12.2635 H   0  0  0  0  0  0
   -2.8781    2.4505   11.0387 H   0  0  0  0  0  0
   -3.3697    4.0115   10.3813 H   0  0  0  0  0  0
  1 35  1  0  0  0
  1116  1  0  0  0
  2 38  2  0  0  0
  3 43  1  0  0  0
  3 47  1  0  0  0
  4 45  1  0  0  0
  4 48  1  0  0  0
  5 43  2  0  0  0
  6 46  1  0  0  0
  6 52  1  0  0  0
  7 59  1  0  0  0
  7 69  1  0  0  0
  8 62  2  0  0  0
  9 72  1  0  0  0
  9 81  1  0  0  0
 10 73  2  0  0  0
 11 77  2  0  0  0
 12 82  2  0  0  0
 13 84  1  0  0  0
 13 85  1  0  0  0
 14 86  1  0  0  0
 14 87  1  0  0  0
 15 88  1  0  0  0
 15 89  1  0  0  0
 16 90  1  0  0  0
 16 97  1  0  0  0
 17 98  1  0  0  0
 17102  1  0  0  0
 18101  1  0  0  0
 18104  1  0  0  0
 19 93  2  0  0  0
 20103  1  0  0  0
 20106  1  0  0  0
 21 95  2  0  0  0
 22 96  2  0  0  0
 23105  1  0  0  0
 23107  1  0  0  0
 24 33  1  0  0  0
 24 37  1  0  0  0
 24 38  1  0  0  0
 25 35  1  0  0  0
 25 39  1  0  0  0
 25 43  1  0  0  0
 26 54  1  0  0  0
 26 60  1  0  0  0
 26 62  1  0  0  0
 27 61  2  0  0  0
 27 67  1  0  0  0
 28 66  1  0  0  0
 28 73  1  0  0  0
 28148  1  0  0  0
 29 74  1  0  0  0
 29 77  1  0  0  0
 29152  1  0  0  0
 30 75  1  0  0  0
 30 82  1  0  0  0
 30162  1  0  0  0
 31 91  1  0  0  0
 31 95  1  0  0  0
 31 96  1  0  0  0
 32 93  1  0  0  0
 32 94  1  0  0  0
 32188  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33108  1  0  0  0
 34 36  1  0  0  0
 34109  1  0  0  0
 34110  1  0  0  0
 35111  1  0  0  0
 36 37  2  0  0  0
 36 41  1  0  0  0
 37112  1  0  0  0
 38 40  1  0  0  0
 39 40  1  0  0  0
 39 42  2  0  0  0
 40 44  2  0  0  0
 41113  1  0  0  0
 41114  1  0  0  0
 41115  1  0  0  0
 42 45  1  0  0  0
 42117  1  0  0  0
 44 46  1  0  0  0
 44118  1  0  0  0
 45 46  2  0  0  0
 47 50  1  0  0  0
 47119  1  0  0  0
 47120  1  0  0  0
 48 49  1  0  0  0
 48121  1  0  0  0
 48122  1  0  0  0
 49 51  1  0  0  0
 49123  1  0  0  0
 49124  1  0  0  0
 50 56  2  0  0  0
 50 57  1  0  0  0
 51 53  1  0  0  0
 51125  1  0  0  0
 51126  1  0  0  0
 52127  1  0  0  0
 52128  1  0  0  0
 52129  1  0  0  0
 53 59  1  0  0  0
 53130  1  0  0  0
 53131  1  0  0  0
 54 55  1  0  0  0
 54 61  1  0  0  0
 54132  1  0  0  0
 55 58  1  0  0  0
 55133  1  0  0  0
 55134  1  0  0  0
 56 63  1  0  0  0
 56135  1  0  0  0
 57 64  2  0  0  0
 57136  1  0  0  0
 58 60  2  0  0  0
 58 68  1  0  0  0
 59137  1  0  0  0
 59138  1  0  0  0
 60139  1  0  0  0
 61140  1  0  0  0
 62 65  1  0  0  0
 63 66  2  0  0  0
 63141  1  0  0  0
 64 66  1  0  0  0
 64142  1  0  0  0
 65 67  1  0  0  0
 65 71  2  0  0  0
 67 70  2  0  0  0
 68143  1  0  0  0
 68144  1  0  0  0
 68145  1  0  0  0
 69 70  1  0  0  0
 69 72  2  0  0  0
 70146  1  0  0  0
 71 72  1  0  0  0
 71147  1  0  0  0
 73 74  1  0  0  0
 74 78  1  0  0  0
 74149  1  0  0  0
 75 76  1  0  0  0
 75 77  1  0  0  0
 75150  1  0  0  0
 76 79  1  0  0  0
 76 80  1  0  0  0
 76151  1  0  0  0
 78153  1  0  0  0
 78154  1  0  0  0
 78155  1  0  0  0
 79156  1  0  0  0
 79157  1  0  0  0
 79158  1  0  0  0
 80159  1  0  0  0
 80160  1  0  0  0
 80161  1  0  0  0
 81163  1  0  0  0
 81164  1  0  0  0
 81165  1  0  0  0
 82 83  1  0  0  0
 83 84  1  0  0  0
 83166  1  0  0  0
 83167  1  0  0  0
 84168  1  0  0  0
 84169  1  0  0  0
 85 86  1  0  0  0
 85170  1  0  0  0
 85171  1  0  0  0
 86172  1  0  0  0
 86173  1  0  0  0
 87 88  1  0  0  0
 87174  1  0  0  0
 87175  1  0  0  0
 88176  1  0  0  0
 88177  1  0  0  0
 89 90  1  0  0  0
 89178  1  0  0  0
 89179  1  0  0  0
 90180  1  0  0  0
 90181  1  0  0  0
 91 92  1  0  0  0
 91182  1  0  0  0
 91183  1  0  0  0
 92 93  1  0  0  0
 92184  1  0  0  0
 92185  1  0  0  0
 94 98  1  0  0  0
 94186  1  0  0  0
 94187  1  0  0  0
 95 99  1  0  0  0
 96100  1  0  0  0
 97101  1  0  0  0
 97189  1  0  0  0
 97190  1  0  0  0
 98191  1  0  0  0
 98192  1  0  0  0
 99100  2  0  0  0
 99193  1  0  0  0
100194  1  0  0  0
101195  1  0  0  0
101196  1  0  0  0
102103  1  0  0  0
102197  1  0  0  0
102198  1  0  0  0
103199  1  0  0  0
103200  1  0  0  0
104105  1  0  0  0
104201  1  0  0  0
104202  1  0  0  0
105205  1  0  0  0
105206  1  0  0  0
106107  1  0  0  0
106203  1  0  0  0
106204  1  0  0  0
107207  1  0  0  0
107208  1  0  0  0
M  END
> <s_m_entry_id>
84

> <s_m_entry_name>
tesirine_Mal-PEG8-Val-Ala-PABC-SG3199.1

> <PUBCHEM_COMPOUND_CID>
73672523

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
2970

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
24

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
49

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB//gAAAAAAAAAAAAAAAAAAAQIEAAAwYMAABYgAAACBUAAAHgAQCAAADSzhmAYyzoPABgCoAjV3XACCCAAlIgAIiIG+7MgPdj7E9bufearm9jna6ce6/DvOKEABAgACQABQgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methyl-butanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid [4-[[(2S)-2-[[(2S)-2-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[[3-(2,5-dioxo-1-pyrrolyl)-1-oxopropyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-oxopropyl]amino]-3-methyl-1-oxobutyl]amino]-1-oxopropyl]amino]phenyl]methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[4-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6<I>S</I>,6<I>a</I><I>S</I>)-3-[5-[[(6<I>a</I><I>S</I>)-2-methoxy-8-methyl-11-oxo-6<I>a</I>,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6<I>a</I>,7-dihydro-6<I>H</I>-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

> <PUBCHEM_IUPAC_NAME>
[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2,5-bis(oxidanylidene)pyrrol-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methyl-butanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxidanylidene-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-6-oxidanyl-11-oxidanylidene-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6S,6aS)-3-[5-[[(6aS)-11-keto-2-methoxy-8-methyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-11-keto-2-methoxy-8-methyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(3-maleimidopropanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methyl-butanoyl]amino]propanoyl]amino]benzyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C75H101N9O23/c1-49(2)69(80-66(86)18-23-97-25-27-99-29-31-101-33-35-103-37-38-104-36-34-102-32-30-100-28-26-98-24-19-76-65(85)17-20-81-67(87)15-16-68(81)88)71(90)78-52(5)70(89)79-54-13-11-53(12-14-54)48-107-75(94)84-59-44-64(62(96-7)42-57(59)73(92)83-47-51(4)40-60(83)74(84)93)106-22-10-8-9-21-105-63-43-58-56(41-61(63)95-6)72(91)82-46-50(3)39-55(82)45-77-58/h11-16,41-47,49,52,55,60,69,74,93H,8-10,17-40,48H2,1-7H3,(H,76,85)(H,78,90)(H,79,89)(H,80,86)/t52-,55-,60-,69-,74-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HKGATZAPXCCEJR-OWRSNIELSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
1495.7010305

> <PUBCHEM_MOLECULAR_FORMULA>
C75H101N9O23

> <PUBCHEM_MOLECULAR_WEIGHT>
1496.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CN2C(C1)C=NC3=CC(=C(C=C3C2=O)OC)OCCCCCOC4=C(C=C5C(=C4)N(C(C6CC(=CN6C5=O)C)O)C(=O)OCC7=CC=C(C=C7)NC(=O)C(C)NC(=O)C(C(C)C)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN8C(=O)C=CC8=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CN2[C@@H](C1)C=NC3=CC(=C(C=C3C2=O)OC)OCCCCCOC4=C(C=C5C(=C4)N([C@H]([C@@H]6CC(=CN6C5=O)C)O)C(=O)OCC7=CC=C(C=C7)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN8C(=O)C=CC8=O)OC

> <PUBCHEM_CACTVS_TPSA>
367

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1495.7010305

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
107

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
35  1  6
74  29  6
75  30  5
33  108  6
39  40  8
39  42  8
40  44  8
42  45  8
44  46  8
45  46  8
50  56  8
50  57  8
54  132  5
56  63  8
57  64  8
63  66  8
64  66  8
65  67  8
65  71  8
67  70  8
69  70  8
69  72  8
71  72  8

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

> <s_m_Source_File>
tesirine_Mal-PEG8-Val-Ala-PABC-SG3199.sdf

> <i_m_Source_File_Index>
1

> <i_lp_mmshare_version>
61128

> <i_f3d_flags>
0

> <r_lp_tautomer_probability>
0.999601159137504

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
108.130425

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
tesirine-1

> <s_m_job_name>
ligprep_9

$$$$
