Mrv1909 05201915192D 131135 0 0 1 0 999 V2000 -1.2813 -0.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5669 -0.3146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1476 -0.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8621 -0.3146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5765 -0.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2910 -0.3146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0055 -0.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0055 -1.5521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7200 -0.3146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7200 0.5104 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0055 0.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2910 0.5104 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2910 1.3354 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0055 1.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0055 2.5729 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7200 2.9854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7200 3.8104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0055 4.2229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4344 4.2229 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7200 4.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7200 5.4604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4344 5.0479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1489 5.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8634 5.0479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1489 6.2854 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8634 6.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8634 7.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1489 7.9354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5778 7.9354 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8634 8.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8634 9.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1489 9.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1489 10.4104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4344 10.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7200 10.4104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4344 11.6479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5778 8.7604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2923 9.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0068 8.7604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2923 9.9979 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5778 10.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5778 11.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8634 11.6479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2923 11.6479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0068 10.4104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7212 9.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7212 9.1729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4357 10.4104 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4357 11.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1502 11.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1502 12.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8647 12.8854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1502 9.9979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1502 9.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8647 8.7604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4357 8.7604 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1502 8.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1502 7.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8647 7.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8647 6.2854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5791 5.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5791 5.0479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2936 6.2854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4357 7.9354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7212 7.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0068 7.9354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7212 6.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0068 6.2854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0068 5.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7212 5.0479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2923 5.0479 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5778 5.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2923 4.2229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5778 3.8104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8634 4.2229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5778 2.9854 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2923 2.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0068 2.9854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0068 3.8104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7212 4.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4357 3.8104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4357 2.9854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7212 2.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8634 2.5729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8634 1.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5778 1.3354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1489 1.3354 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8634 0.9229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8634 0.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1959 -0.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4509 -1.1716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2759 -1.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5308 -0.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1489 0.5104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4344 0.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4344 -0.7271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4344 6.6979 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7200 6.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4344 7.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7200 7.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2910 2.9854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9146 2.6635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2910 3.8104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5765 4.2229 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4613 3.7413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6408 3.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0849 2.6293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7355 2.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9484 2.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7367 2.7467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6646 4.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1558 4.3225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5765 5.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3970 4.9617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2410 5.8016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7259 6.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3903 7.2227 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5699 7.3089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0849 6.6415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7355 6.7277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4205 5.8878 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3641 5.6329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5356 4.8259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3203 4.5710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4918 3.7640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2764 3.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8895 2.9570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8895 4.0611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8753 7.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6957 7.8039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5397 8.6438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 10 9 1 1 0 0 0 10 11 1 6 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 19 17 1 0 0 0 0 19 20 1 1 0 0 0 20 21 1 0 0 0 0 19 22 1 6 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 25 23 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 29 27 1 0 0 0 0 29 30 1 1 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 29 37 1 6 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 40 38 1 0 0 0 0 40 41 1 6 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 2 0 0 0 0 40 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 48 46 1 0 0 0 0 48 49 1 1 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 48 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 56 54 1 0 0 0 0 56 57 1 1 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 61 63 2 0 0 0 0 56 64 1 6 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 65 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 2 0 0 0 0 71 69 1 0 0 0 0 71 72 1 6 0 0 0 71 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 2 0 0 0 0 76 74 1 0 0 0 0 76 77 1 6 0 0 0 77 78 1 0 0 0 0 78 79 2 0 0 0 0 79 80 1 0 0 0 0 80 81 2 0 0 0 0 81 82 1 0 0 0 0 82 83 2 0 0 0 0 78 83 1 0 0 0 0 76 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 2 0 0 0 0 87 85 1 0 0 0 0 87 88 1 1 0 0 0 88 89 1 0 0 0 0 89 90 2 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 2 0 0 0 0 89 93 1 0 0 0 0 87 94 1 6 0 0 0 94 95 1 0 0 0 0 10 95 1 0 0 0 0 95 96 2 0 0 0 0 25 97 1 6 0 0 0 97 98 1 1 0 0 0 97 99 1 0 0 0 0 99100 1 0 0 0 0 15101 1 1 0 0 0 101102 2 0 0 0 0 101103 1 0 0 0 0 104103 1 1 0 0 0 104105 1 0 0 0 0 105106 1 0 0 0 0 106107 2 0 0 0 0 107108 1 0 0 0 0 108109 2 0 0 0 0 109110 1 0 0 0 0 109111 1 0 0 0 0 111112 2 0 0 0 0 106112 1 0 0 0 0 104113 1 0 0 0 0 113114 2 0 0 0 0 113115 1 0 0 0 0 115116 1 0 0 0 0 117116 1 0 0 0 0 117118 1 0 0 0 0 118119 1 0 0 0 0 119120 2 0 0 0 0 121119 1 0 0 0 0 121115 1 0 0 0 0 121122 1 1 0 0 0 122123 1 0 0 0 0 123124 1 0 0 0 0 124125 1 0 0 0 0 125126 1 0 0 0 0 126127 1 0 0 0 0 126128 2 0 0 0 0 117129 1 1 0 0 0 129130 1 0 0 0 0 129131 2 0 0 0 0 M END > DB15355 > drugbank > CCCCCCC(=O)N[C@@H]1CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](CCCC)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CNC=N2)NC1=O)[C@@H](C)CC)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1C[C@@H](NC(=O)[C@@H]1CCCNC(N)=N)C(N)=O > InChI=1S/C82H127N27O20S2/c1-6-9-11-15-25-62(112)98-59-41-130-131-42-60(76(126)104-56(34-47-26-28-49(111)29-27-47)79(129)109-39-57(66(83)116)105-77(127)61(109)24-18-32-93-82(88)89)107-74(124)58(40-110)106-78(128)65(44(4)8-3)108-70(120)52(23-17-31-92-81(86)87)100-73(123)55(36-64(114)115)103-69(119)51(21-10-7-2)99-68(118)50(22-16-30-91-80(84)85)97-63(113)38-94-67(117)45(5)96-71(121)53(33-46-19-13-12-14-20-46)101-72(122)54(102-75(59)125)35-48-37-90-43-95-48/h12-14,19-20,26-29,37,43-45,50-61,65,110-111H,6-11,15-18,21-25,30-36,38-42H2,1-5H3,(H2,83,116)(H,90,95)(H,94,117)(H,96,121)(H,97,113)(H,98,112)(H,99,118)(H,100,123)(H,101,122)(H,102,125)(H,103,119)(H,104,126)(H,105,127)(H,106,128)(H,107,124)(H,108,120)(H,114,115)(H4,84,85,91)(H4,86,87,92)(H4,88,89,93)/t44-,45+,50?,51+,52?,53-,54?,55-,56-,57+,58?,59?,60-,61-,65-/m0/s1 > HSHVZRILAMZYHY-HJNNUAIJSA-N > C82H127N27O20S2 > 1875.21 > 1873.919211945 > 30 > 258 > 190.04553002938752 > 0 > 28 > 0 > 0 > 2-[(4R,7S,10S,13S,16S,19R,22S,28R,31S,34S,37S)-31-benzyl-10-[(2S)-butan-2-yl]-19-butyl-13,22-bis(3-carbamimidamidopropyl)-4-{[(2S)-1-[(2S,5R)-2-(3-carbamimidamidopropyl)-5-carbamoyl-3-oxopiperazin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl}-37-heptanamido-7-(hydroxymethyl)-34-[(1H-imidazol-4-yl)methyl]-28-methyl-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecaazacyclooctatriacontan-16-yl]acetic acid > -0.27 > -10.869478101159125 > -4.57 > 1 > 5 > 2 > 9.497636735421786 > 3.6347830873197613 > 12.403821771196132 > 762.9399999999999 > 507.9142000000002 > 36 > 0 > 5.00e-02 g/l > (2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one > 0 > DB15355 > investigational > PL-3994 $$$$