vintafolide CDK 0223171731 null 138149 0 0 0 0 0 0 0 0999 V2000 55.9965 45.7587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.7110 46.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.2821 46.1702 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 54.5676 46.5857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 53.8552 46.1702 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 52.4305 46.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.4305 45.3390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.1429 44.9234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 53.8552 45.3390 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 54.5676 44.9234 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 55.2821 45.3390 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 55.9965 44.9275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 54.5676 44.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.2821 43.6869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 55.9986 44.0984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 56.7130 43.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.4275 44.0984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 58.1419 43.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.8564 44.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.5708 43.6869 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 60.2853 44.0984 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 60.9997 43.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.7141 44.0984 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 62.4286 43.6869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 63.1430 44.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 63.8575 43.6869 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 64.5719 44.0984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 65.2864 43.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 66.0008 44.0984 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 66.7153 43.6869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 67.4318 44.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 68.1462 43.6869 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 68.8607 44.0984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 69.5751 43.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 70.2896 44.0984 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 71.0040 43.6869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 71.7185 44.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 72.4329 43.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 73.1473 44.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 73.8618 43.6869 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 74.5762 44.0984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 75.2907 43.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 75.2907 42.8619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 76.0051 44.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 76.0051 44.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 76.7216 45.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 77.4340 44.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 77.4340 44.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 76.7216 43.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 78.1487 45.3369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 78.8631 44.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 79.5794 45.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 80.2920 44.9192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 81.0044 45.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 81.0044 46.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 80.2920 46.5837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 79.5794 46.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 81.7168 46.5837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 82.4292 46.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 82.4292 45.3369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 81.7168 44.9192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 81.7168 44.0943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 83.1436 46.5795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 73.8618 42.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 74.5762 42.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 73.1473 42.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 71.7185 44.9234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 70.2896 44.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 69.5751 45.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 68.8526 44.9357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 69.5751 46.1619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 69.5751 42.8619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 68.1462 42.1885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 68.8607 41.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 69.5751 42.1885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 70.2896 41.7750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 71.0040 42.1885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 71.0040 43.0135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 71.7185 41.7750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 67.4318 44.9234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 66.0008 44.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 65.2864 45.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 64.5657 44.9357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 65.2864 46.1619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 65.2864 42.8619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 63.8575 42.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 63.1348 42.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 62.4203 42.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 63.1348 41.6358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 63.1430 44.9234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 61.7141 44.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 62.4286 45.3369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 60.9997 45.3369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 56.7130 42.8619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 53.8532 43.6869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 55.2821 44.5119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 53.1429 44.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.7181 44.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.0057 45.3390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.0057 46.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.7181 46.5857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.0057 47.8938 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 49.8101 47.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.0956 47.6032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48.3812 47.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.8101 46.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 50.2931 48.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.2931 49.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.8663 49.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.8663 48.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.5787 47.8938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 48.1539 47.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.4415 48.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.4415 49.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.1539 49.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.0057 49.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.7181 49.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.3711 49.6440 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0 52.7559 48.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.3403 47.8323 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 51.7181 48.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.0835 47.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.4991 48.6656 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 53.1736 49.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.2135 49.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.9300 48.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.0722 48.0720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 52.1417 47.0319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 50.2913 44.9275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 49.5766 45.3390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.1429 46.5857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.1429 47.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.5676 47.4167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 55.2821 47.8344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.9945 47.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.9945 46.5857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.8532 46.9993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 54.5697 45.7515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 6 0 0 0 4 3 1 0 0 0 0 11 3 1 0 0 0 0 3136 1 0 0 0 0 5 4 1 0 0 0 0 4133 1 0 0 0 0 4137 1 6 0 0 0 5 6 1 0 0 0 0 9 5 1 0 0 0 0 5131 1 1 0 0 0 6 7 1 0 0 0 0 6101 2 0 0 0 0 7 8 1 0 0 0 0 7 98 2 0 0 0 0 8 97 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 0 0 0 0 10 13 1 6 0 0 0 10 96 1 1 0 0 0 10 11 1 0 0 0 0 11 12 1 1 0 0 0 13 14 1 0 0 0 0 13 95 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 94 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 23 22 1 0 0 0 0 23 24 1 1 0 0 0 23 91 1 0 0 0 0 24 25 1 0 0 0 0 26 25 1 0 0 0 0 25 90 2 0 0 0 0 26 27 1 1 0 0 0 26 86 1 0 0 0 0 27 28 1 0 0 0 0 29 28 1 0 0 0 0 28 85 2 0 0 0 0 29 30 1 6 0 0 0 29 81 1 0 0 0 0 30 31 1 0 0 0 0 32 31 1 0 0 0 0 31 80 2 0 0 0 0 32 33 1 1 0 0 0 32 73 1 0 0 0 0 33 34 1 0 0 0 0 35 34 1 0 0 0 0 34 72 2 0 0 0 0 35 36 1 6 0 0 0 35 68 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 67 2 0 0 0 0 38 39 1 0 0 0 0 40 39 1 0 0 0 0 40 41 1 6 0 0 0 40 64 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 44 45 2 0 0 0 0 44 49 1 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 50 1 0 0 0 0 48 47 1 0 0 0 0 49 48 2 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 52 57 2 0 0 0 0 53 54 2 0 0 0 0 54 55 1 0 0 0 0 54 61 1 0 0 0 0 55 58 2 0 0 0 0 56 55 1 0 0 0 0 57 56 1 0 0 0 0 58 59 1 0 0 0 0 59 63 1 0 0 0 0 60 59 2 0 0 0 0 61 60 1 0 0 0 0 61 62 2 0 0 0 0 64 65 1 0 0 0 0 64 66 2 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 69 71 2 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 2 0 0 0 0 77 79 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 82 84 2 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 87 89 2 0 0 0 0 91 92 1 0 0 0 0 91 93 2 0 0 0 0 98 99 1 0 0 0 0 99129 1 0 0 0 0 100 99 2 0 0 0 0 102100 1 6 0 0 0 101100 1 0 0 0 0 102103 1 1 0 0 0 102107 1 0 0 0 0 102121 1 0 0 0 0 103104 1 0 0 0 0 103106 2 0 0 0 0 104105 1 0 0 0 0 107108 2 0 0 0 0 107111 1 0 0 0 0 108109 1 0 0 0 0 108116 1 0 0 0 0 109110 1 0 0 0 0 109115 2 0 0 0 0 110112 2 0 0 0 0 111110 1 0 0 0 0 112113 1 0 0 0 0 114113 2 0 0 0 0 115114 1 0 0 0 0 116117 1 0 0 0 0 118117 1 0 0 0 0 118119 1 6 0 0 0 118124 1 0 0 0 0 120119 1 0 0 0 0 120122 1 0 0 0 0 120128 1 6 0 0 0 120121 1 0 0 0 0 123122 1 0 0 0 0 123124 1 0 0 0 0 123125 1 6 0 0 0 123127 1 1 0 0 0 125126 1 0 0 0 0 129130 1 0 0 0 0 131132 1 0 0 0 0 133132 1 0 0 0 0 133134 1 0 0 0 0 135134 1 0 0 0 0 136135 2 0 0 0 0 9138 1 1 0 0 0 M END > CHEBI:134736 > vintafolide > 2 > vynfinit; EC145 > C86H109N21O26S2 > 1917.046 > 1915.72941 > 0 > C(C)[C@@]12[C@]3([C@]4(C=5C(N(C)[C@]4([C@](C(NNC(OCCSSC[C@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC(CC[C@H](NC(=O)C6=CC=C(NCC=7N=C8C(=NC(N)=NC8=O)NC7)C=C6)C(O)=O)=O)CC(O)=O)=O)CCCNC(=N)N)=O)CC(O)=O)=O)CC(O)=O)=O)C(O)=O)=O)=O)(O)[C@@H]1O)[H])=CC(OC)=C([C@]9(C(OC)=O)C%10=C(C=%11C(=CC=CC%11)N%10)CCN%12C[C@](C[C@](C%12)(CC)O)([H])C9)C5)CCN3CC=C2)[H] > InChI=1S/C86H109N21O26S2/c1-6-82(129)35-42-36-85(78(127)132-5,64-47(21-26-106(39-42)41-82)46-12-8-9-13-50(46)95-64)49-30-48-57(34-58(49)131-4)105(3)75-84(48)23-27-107-25-11-22-83(7-2,74(84)107)76(125)86(75,130)77(126)103-104-81(128)133-28-29-134-135-40-56(73(123)124)100-70(119)55(33-62(113)114)99-69(118)54(32-61(111)112)98-67(116)51(14-10-24-90-79(87)88)96-68(117)53(31-60(109)110)94-59(108)20-19-52(72(121)122)97-66(115)43-15-17-44(18-16-43)91-37-45-38-92-65-63(93-45)71(120)102-80(89)101-65/h8-9,11-13,15-18,22,30,34,38,42,51-56,74-76,91,95,125,129-130H,6-7,10,14,19-21,23-29,31-33,35-37,39-41H2,1-5H3,(H,94,108)(H,96,117)(H,97,115)(H,98,116)(H,99,118)(H,100,119)(H,103,126)(H,104,128)(H,109,110)(H,111,112)(H,113,114)(H,121,122)(H,123,124)(H4,87,88,90)(H3,89,92,101,102,120)/t42-,51-,52-,53-,54-,55-,56-,74-,75+,76+,82-,83+,84+,85-,86-/m0/s1 > KUZYSQSABONDME-QRLOMCMNSA-N > 742092-03-1 $$$$