Mrv1909 05122115242D 104109 0 0 1 0 999 V2000 -2.2101 -5.0779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5004 -4.6651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7792 -5.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0680 -4.6609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0680 -3.8359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6424 -5.0734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3573 -4.6563 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3573 -3.8359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0677 -3.4234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0677 -2.6029 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7828 -2.1904 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7828 -1.3654 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4976 -0.9528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4976 -0.1325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2082 0.2800 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2082 1.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9232 1.5130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9232 2.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6336 2.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6336 3.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2969 4.0552 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0455 4.8406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2204 4.8406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9691 4.0552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7373 5.5061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9857 6.2903 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3201 6.7778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6501 6.2901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9079 5.5061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9386 6.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2235 6.2934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5086 6.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7981 6.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0830 6.6967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6280 6.2817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3466 6.6963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0578 6.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7763 6.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4918 6.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2024 6.6922 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9174 6.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6323 6.6922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3454 6.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0621 6.6940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9386 7.5311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4952 1.5124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9257 -0.1319 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7207 0.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8185 -0.9494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2106 -1.3650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0652 -0.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5002 -2.6024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3548 -2.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6398 -3.4238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0677 -5.0687 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7828 -4.6562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4976 -5.0641 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4976 -5.8861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2043 -6.2940 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2043 -7.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4910 -7.5311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9191 -5.8849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9191 -5.0629 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2029 -4.6501 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2029 -3.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9172 -3.4064 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6322 -3.8218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3415 -3.4114 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3415 -2.5861 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6307 -2.1729 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9172 -2.5850 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1962 -2.1747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6307 -1.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3450 -0.9362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3450 -0.1113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0616 -1.3497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0621 -2.1747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0580 -3.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0580 -4.6548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1248 -4.2025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6357 -4.6507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6361 -6.2979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0677 -5.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4102 -6.3812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6651 -7.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4901 -7.1657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7457 -6.3780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7792 -5.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4983 -6.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4983 -7.1479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2101 -5.9101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0657 -6.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9282 -4.6654 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6385 -5.0779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3536 -4.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3536 -3.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0693 -5.0849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9282 -3.8404 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2129 -3.4273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2129 -2.6022 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5006 -2.1891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9305 -2.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9305 -1.3654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6425 -2.6035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 6 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 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 6 0 0 0 15 16 1 0 0 0 0 16 17 1 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 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 20 2 0 0 0 0 23 25 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 28 29 1 0 0 0 0 29 25 2 0 0 0 0 28 30 1 0 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 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 30 45 2 0 0 0 0 16 46 2 0 0 0 0 15 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 1 0 0 0 13 50 2 0 0 0 0 12 51 1 6 0 0 0 11 52 1 6 0 0 0 10 53 1 6 0 0 0 8 54 2 0 0 0 0 7 55 1 0 0 0 0 55 56 1 0 0 0 0 57 56 1 1 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 6 0 0 0 60 61 1 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 1 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 66 71 1 0 0 0 0 71 72 1 1 0 0 0 70 73 1 1 0 0 0 73 74 1 0 0 0 0 74 75 2 0 0 0 0 74 76 1 0 0 0 0 69 77 1 6 0 0 0 68 78 1 1 0 0 0 78 79 1 0 0 0 0 66 80 1 1 0 0 0 57 64 1 0 0 0 0 63 81 1 1 0 0 0 62 82 1 6 0 0 0 55 83 1 1 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 2 0 0 0 0 86 87 1 0 0 0 0 87 83 2 0 0 0 0 88 3 1 0 0 0 0 89 88 2 0 0 0 0 89 90 1 0 0 0 0 91 89 1 0 0 0 0 1 91 2 0 0 0 0 88 92 1 0 0 0 0 1 93 1 0 0 0 0 93 94 1 0 0 0 0 94 95 1 0 0 0 0 95 96 2 0 0 0 0 95 97 1 0 0 0 0 93 98 1 6 0 0 0 98 99 1 0 0 0 0 99100 1 0 0 0 0 100101 1 1 0 0 0 100102 1 0 0 0 0 102103 2 0 0 0 0 102104 1 0 0 0 0 M END > DB12992 > drugbank > [H][C@]1(O[C@H]2[C@@H](O)[C@H](O)[C@H](CO)O[C@H]2O[C@H]([C@H](NC(=O)C2=NC(=NC(N)=C2C)[C@H](CC(N)=O)NC[C@H](N)C(N)=O)C(=O)N[C@H](C)[C@@H](O)[C@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCCC2=NC(=CS2)C2=NC(=CS2)C(=O)NCCCNCCCCNCCCN)C2=CN=CN2)O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O > InChI=1S/C60H96N20O21S2/c1-25-38(77-51(80-49(25)64)30(17-36(63)84)72-18-29(62)50(65)90)55(94)79-40(46(31-19-69-24-73-31)99-59-48(44(88)42(86)34(20-81)98-59)100-58-45(89)47(101-60(66)96)43(87)35(21-82)97-58)56(95)74-27(3)41(85)26(2)52(91)78-39(28(4)83)54(93)71-16-9-37-75-33(23-102-37)57-76-32(22-103-57)53(92)70-15-8-14-68-12-6-5-11-67-13-7-10-61/h19,22-24,26-30,34-35,39-48,58-59,67-68,72,81-83,85-89H,5-18,20-21,61-62H2,1-4H3,(H2,63,84)(H2,65,90)(H2,66,96)(H,69,73)(H,70,92)(H,71,93)(H,74,95)(H,78,91)(H,79,94)(H2,64,77,80)/t26-,27+,28+,29-,30-,34-,35+,39-,40-,41-,42+,43+,44-,45-,46-,47-,48-,58+,59-/m0/s1 > FOUFFVYWFNBHHH-YNGSZULRSA-N > C60H96N20O21S2 > 1497.67 > 1496.650032539 > 31 > 199 > 4.701570365572808 > 152.40640298481185 > 0 > 23 > 0 > 0 > (2R,3S,4S,5R,6R)-2-{[(2R,3S,4S,5S,6S)-2-[(1R,2S)-2-({6-amino-2-[(1S)-1-{[(2S)-2-amino-2-carbamoylethyl]amino}-2-carbamoylethyl]-5-methylpyrimidin-4-yl}formamido)-2-{[(2R,3S,4S)-4-{[(1S,2R)-1-({2-[4-(4-{[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]carbamoyl}-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]ethyl}carbamoyl)-2-hydroxypropyl]carbamoyl}-3-hydroxy-4-methylbutan-2-yl]carbamoyl}-1-(1H-imidazol-5-yl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl carbamate > -0.89 > -10.690549187078922 > -4.55 > 1 > 5 > 6 > 5 > 12.284291173669114 > 11.491777899929216 > 10.722318850592007 > 677.1500000000002 > 371.4501 > 44 > 0 > 4.19e-02 g/l > colpotrophine > 0 > DB12992 > investigational > Bleomycin A6 > Boanmycin; Pingyangmycin A6; Zhengguangmycin A6 $$$$