Mrv1909 12101918492D 77 82 0 0 0 0 999 V2000 0.2726 1.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6545 2.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4169 2.5100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5222 3.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0690 2.0080 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9585 1.1947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1961 0.8735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6105 0.6879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5002 -0.1255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1522 -0.6325 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9196 -0.3162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5666 -0.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4613 -1.6363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3290 -0.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9811 -1.0089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7435 -0.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8538 0.1255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2018 0.6226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4393 0.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6161 0.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2680 -0.0651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1578 -0.8835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4003 -1.1947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0469 -1.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6940 -1.9478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2846 -1.7620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1742 -2.5801 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4169 -2.8914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3065 -3.7046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7599 -2.3894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8425 -1.7757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -2.7056 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6543 -2.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5441 -1.3854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4168 -2.5148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5222 -3.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0638 -2.0129 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9585 -1.1947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2010 -0.8835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6104 -0.6928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5052 0.1255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1522 0.6226 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0469 1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6989 1.9427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2846 1.7571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1740 2.5752 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4168 2.8866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3065 3.7046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7599 2.3845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8702 1.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 2.7007 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2329 0.6530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2104 0.6717 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3721 -0.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1346 -0.2190 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5928 -1.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8313 3.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9195 0.3113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5665 0.8133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4613 1.6314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3289 0.4969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9860 1.0041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7407 0.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8496 -0.1255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1965 -0.6325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4392 -0.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6159 -0.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2680 0.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1578 0.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4004 1.1947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8313 -2.3242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9365 -3.1425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4782 -1.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8314 -3.0822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8314 2.3192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9366 3.1376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4784 1.8173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 1 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 16 23 1 0 0 0 0 10 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 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 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 51 2 1 6 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 52 55 1 0 0 0 0 55 56 1 0 0 0 0 32 56 1 1 0 0 0 46 57 1 1 0 0 0 42 58 1 1 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 59 61 1 0 0 0 0 61 62 2 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 61 66 1 0 0 0 0 64 67 1 0 0 0 0 67 68 2 0 0 0 0 68 69 1 0 0 0 0 69 70 2 0 0 0 0 63 70 1 0 0 0 0 37 71 1 1 0 0 0 71 72 1 0 0 0 0 71 73 1 0 0 0 0 27 74 1 1 0 0 0 5 75 1 1 0 0 0 75 76 1 0 0 0 0 75 77 1 0 0 0 0 M END > DB15582 > drugbank > CSC1SC[C@@H]2N(C)C(=O)[C@H](C)NC(=O)[C@@H](COC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]1N(C)C(=O)[C@H](C)NC(=O)[C@@H](COC(=O)[C@H](C(C)C)N(C)C2=O)NC(=O)C1=NC2=C(C=CC=C2)N=C1)NC(=O)C1=NC2=C(C=CC=C2)N=C1 > InChI=1S/C51H64N12O12S2/c1-25(2)38-49(72)74-22-36(59-42(65)34-21-53-30-17-13-15-19-32(30)57-34)44(67)55-28(6)46(69)63(10)40-48(71)62(9)39(26(3)4)50(73)75-23-35(58-41(64)33-20-52-29-16-12-14-18-31(29)56-33)43(66)54-27(5)45(68)60(7)37(47(70)61(38)8)24-77-51(40)76-11/h12-21,25-28,35-40,51H,22-24H2,1-11H3,(H,54,66)(H,55,67)(H,58,64)(H,59,65)/t27-,28-,35+,36+,37-,38-,39-,40+,51?/m0/s1 > AUJXLBOHYWTPFV-VITLIGDRSA-N > C51H64N12O12S2 > 1101.27 > 1100.420807897 > 14 > 141 > 111.30595416521103 > 0 > 4 > 0 > 0 > N-[(1R,4S,7R,11S,14R,17S,20R,24S)-2,4,12,15,17,25-hexamethyl-29-(methylsulfanyl)-3,6,10,13,16,19,23,26-octaoxo-11,24-bis(propan-2-yl)-20-(quinoxaline-2-amido)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexaazabicyclo[12.12.3]nonacosan-7-yl]quinoxaline-2-carboxamide > 2.71 > 0.9093006453333345 > -4.97 > 1 > 6 > 0 > 11.263855285771601 > 10.662196698741992 > 0.5768288931238441 > 301.79999999999995 > 278.46579999999994 > 7 > 0 > 1.19e-02 g/l > digoxigenin > 0 > DB15582 > experimental > Echinomycin > Quinomycin A $$$$