Mrv0541 02231214342D 96101 0 0 1 0 999 V2000 6.6829 4.9971 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7076 3.3186 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3001 -1.3741 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 16.7281 0.1341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0135 -1.9285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1570 0.1341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2990 -0.6909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1570 -0.6909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1570 -2.3410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1570 2.6091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7281 1.7841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5860 1.7841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0135 -3.5785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5860 -0.6909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0509 0.7164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5860 2.6091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7422 3.3876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5795 -1.8960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3994 3.8763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5263 4.9970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6798 2.6712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1080 -4.5083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0134 -5.4269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4747 0.6792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1438 -0.3454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6658 -2.2935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7081 1.2051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3825 -2.6614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.8714 3.8466 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3047 2.9578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7669 -2.0393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4241 -1.5504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8598 -3.1010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1760 -0.1432 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4316 4.0785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4508 -4.9970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2349 -3.3875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6706 -4.9380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9147 3.6824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6679 2.3915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0596 0.8781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.7281 -0.6909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4425 -1.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4425 -1.9285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0135 -1.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4425 0.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7281 -2.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4425 1.3716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1570 1.7841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8714 1.3716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8714 0.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7281 -3.1660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4866 -0.8342 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.5860 0.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9563 -0.2021 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.2044 -1.6094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2384 0.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8714 3.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4113 -1.8369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9903 1.9803 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.4600 2.6123 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8616 -1.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1579 -2.9436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6475 2.4690 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.8028 2.1236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0492 -1.2639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3653 1.6938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1172 3.1011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5188 -0.6320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7744 3.5898 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9544 -2.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7064 -0.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0566 4.3651 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.8010 0.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6723 -2.9578 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9620 3.4465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2026 -3.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8691 4.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5777 -3.8763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6192 3.9352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9205 -4.3651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7652 -4.0195 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0888 4.5673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4830 -4.7948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2764 4.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0977 3.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9545 4.6098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5246 3.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9394 2.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3460 2.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8246 1.1871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9449 0.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1799 -0.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0651 -1.0650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -0.8661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1853 -2.1911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 85 1 0 0 0 0 1 87 1 0 0 0 0 2 88 1 0 0 0 0 2 90 1 0 0 0 0 3 94 1 0 0 0 0 3 95 1 0 0 0 0 3 96 1 0 0 0 0 4 42 1 0 0 0 0 4 46 1 0 0 0 0 5 45 1 0 0 0 0 5 47 1 0 0 0 0 6 46 1 0 0 0 0 6 51 1 0 0 0 0 7 45 1 0 0 0 0 53 7 1 1 0 0 0 8 43 1 0 0 0 0 9 44 1 0 0 0 0 10 49 1 0 0 0 0 10 58 1 0 0 0 0 11 48 1 0 0 0 0 12 50 1 0 0 0 0 13 52 1 0 0 0 0 14 54 1 0 0 0 0 15 57 2 0 0 0 0 16 58 2 0 0 0 0 61 17 1 6 0 0 0 18 62 2 0 0 0 0 19 68 2 0 0 0 0 73 20 1 6 0 0 0 21 76 2 0 0 0 0 22 81 2 0 0 0 0 23 84 2 0 0 0 0 24 91 2 0 0 0 0 55 25 1 6 0 0 0 25 62 1 0 0 0 0 26 56 1 0 0 0 0 26 63 1 0 0 0 0 27 57 1 0 0 0 0 60 27 1 1 0 0 0 28 59 1 0 0 0 0 28 63 2 0 0 0 0 29 58 1 0 0 0 0 30 68 1 0 0 0 0 70 30 1 6 0 0 0 31 66 1 0 0 0 0 31 71 2 0 0 0 0 32 71 1 0 0 0 0 32 72 2 0 0 0 0 75 33 1 6 0 0 0 33 79 1 0 0 0 0 34 72 1 0 0 0 0 35 76 1 0 0 0 0 35 80 1 0 0 0 0 36 81 1 0 0 0 0 82 37 1 1 0 0 0 38 84 1 0 0 0 0 39 85 2 0 0 0 0 39 86 1 0 0 0 0 40 88 2 0 0 0 0 40 89 1 0 0 0 0 41 91 1 0 0 0 0 41 92 1 0 0 0 0 42 43 1 0 0 0 0 42 45 1 0 0 0 0 43 44 1 0 0 0 0 44 47 1 0 0 0 0 46 48 1 0 0 0 0 47 52 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 54 1 0 0 0 0 53 55 1 0 0 0 0 53 56 1 0 0 0 0 55 57 1 0 0 0 0 56 59 2 0 0 0 0 60 61 1 0 0 0 0 60 65 1 0 0 0 0 61 64 1 0 0 0 0 62 66 1 0 0 0 0 64 67 1 6 0 0 0 64 68 1 0 0 0 0 66 69 2 0 0 0 0 69 72 1 0 0 0 0 69 74 1 0 0 0 0 70 73 1 0 0 0 0 70 76 1 0 0 0 0 71 75 1 0 0 0 0 73 78 1 0 0 0 0 75 77 1 0 0 0 0 77 81 1 0 0 0 0 79 82 1 0 0 0 0 80 83 1 0 0 0 0 82 84 1 0 0 0 0 83 85 1 0 0 0 0 86 87 2 0 0 0 0 86 88 1 0 0 0 0 89 90 2 0 0 0 0 89 91 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 M CHG 1 3 1 M END > T3D2738 > t3db > C[C@@H](O)[C@H](NC(=O)[C@@H](C)[C@H](O)[C@@H](C)NC(=O)[C@@H](NC(=O)C1=C(C)C(N)=NC(=N1)[C@H](CC(N)=O)NC[C@H](N)C(N)=O)[C@@H](OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(OC(N)=O)C1O)C1=CN=CN1)C(=O)NCCC1=NC(=CS1)C1=NC(=CS1)C(=O)NCCC[S+](C)C > InChI=1S/C55H83N17O21S3/c1-20-33(69-46(72-44(20)58)25(12-31(57)76)64-13-24(56)45(59)82)50(86)71-35(41(26-14-61-19-65-26)91-54-43(39(80)37(78)29(15-73)90-54)92-53-40(81)42(93-55(60)88)38(79)30(16-74)89-53)51(87)66-22(3)36(77)21(2)47(83)70-34(23(4)75)49(85)63-10-8-32-67-28(18-94-32)52-68-27(17-95-52)48(84)62-9-7-11-96(5)6/h14,17-19,21-25,29-30,34-43,53-54,64,73-75,77-81H,7-13,15-16,56H2,1-6H3,(H13-,57,58,59,60,61,62,63,65,66,69,70,71,72,76,82,83,84,85,86,87,88)/p+1/t21-,22+,23+,24-,25-,29?,30?,34-,35-,36-,37?,38?,39?,40?,41-,42?,43?,53?,54?/m0/s1 > OYVAGSVQBOHSSS-WXFSZRTFSA-O > C55H84N17O21S3 > 1415.552 > 1414.518979905 > 28 > 142.03063073159115 > 0 > 20 > 1 > 0 > (3-{[2-(2-{2-[(2S,3R)-2-[(2S,3S,4R)-4-[(2S,3R)-2-({6-amino-2-[(1S)-1-{[(2S)-2-amino-2-carbamoylethyl]amino}-2-carbamoylethyl]-5-methylpyrimidin-4-yl}formamido)-3-[(3-{[4-(carbamoyloxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3-(1H-imidazol-5-yl)propanamido]-3-hydroxy-2-methylpentanamido]-3-hydroxybutanamido]ethyl}-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]formamido}propyl)dimethylsulfanium > -0.52 > -9.710222821542613 > -4.71 > 1 > 6 > 2 > 11.981057644741359 > 11.343569780146002 > 7.668791734854689 > 627.0699999999997 > 344.15939999999995 > 36 > 0 > 2.82e-02 g/l > bleomycin > 0 > T3D2738 > Bleomycin > 11056-06-7 > Blenoxane; Bleo; Bleocin; Bleomicin; Bleomicina; Bleomycin A2; Bleomycin sulfate; Bleomycin sulphate; Bleomycine; Bleomycinum; BLM > Organic Compound; Amine; Amide; Ester; Drug; Antimetabolite; Antibiotic, Antineoplastic; Metabolite; Lachrymator; Synthetic Compound $$$$