42627031 -OEChem-10051720113D 80 84 0 1 0 0 0 0 0999 V2000 -2.1334 -0.5169 -0.3638 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6342 1.6052 1.4364 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3729 -0.6448 -1.1354 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0232 -2.8652 -0.3178 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4884 3.9419 -1.4294 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8698 2.9312 1.6091 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4629 -1.2835 -1.6625 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0161 5.1934 0.4539 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8244 -2.1325 -1.4311 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1794 1.9497 1.7379 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1795 -3.1351 -1.2928 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8697 -4.3007 0.8940 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2268 2.5175 0.4062 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3869 1.8201 -0.9544 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7487 2.9026 0.6559 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5218 0.5605 -1.0726 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2321 1.8003 0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1222 0.7281 -0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1784 3.7186 0.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0637 -1.2153 -1.1863 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7607 -2.8787 0.5740 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0905 -2.6933 -0.7922 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1383 -2.2011 0.5860 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9984 -0.7347 0.1518 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5460 1.8778 0.7982 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8413 -0.2463 -0.8545 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3710 4.1555 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4972 0.9039 0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1448 -0.1585 -0.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6207 3.2833 0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3464 -0.0289 0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1352 -1.1970 -0.7045 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8687 1.0131 1.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5084 -4.4835 2.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5498 -4.9301 0.8787 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5065 -1.0906 -0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8606 -0.0238 0.6623 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1575 5.0586 -2.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4554 -2.0675 -0.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1637 0.0665 1.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7528 -1.9738 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1061 -0.9090 0.8403 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7015 -4.3170 -0.6545 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1677 2.4967 -1.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4254 1.5233 -1.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6431 3.1114 1.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4314 0.3332 -2.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0651 4.2026 1.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9616 4.4725 -0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7488 -1.1878 -2.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1358 -2.3785 1.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0522 -3.0423 -0.7808 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6321 -3.2625 -1.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5990 -2.2148 1.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3860 -0.1940 0.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5405 2.0548 2.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8645 2.9789 -0.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2755 4.1329 0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8926 2.4842 1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9960 -0.5108 -0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2192 1.0011 -0.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8616 -0.0176 1.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7358 -2.6723 -1.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0248 -3.8986 2.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4716 -5.5381 2.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5754 -4.2422 2.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1583 -5.0370 -0.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6109 -5.9573 1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8197 -4.3936 1.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 2.7590 2.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1123 -2.0014 -1.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2917 4.7571 -3.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8872 5.3465 -2.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8256 5.8988 -2.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4640 0.8867 1.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4963 -2.7270 -0.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1170 -0.8383 1.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2994 -4.9832 -1.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9090 -4.0946 0.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5283 -4.8256 -0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 20 1 0 0 0 0 2 13 1 0 0 0 0 2 56 1 0 0 0 0 3 20 1 0 0 0 0 3 24 1 0 0 0 0 4 23 1 0 0 0 0 4 63 1 0 0 0 0 5 27 1 0 0 0 0 5 38 1 0 0 0 0 6 25 1 0 0 0 0 6 70 1 0 0 0 0 7 26 1 0 0 0 0 7 71 1 0 0 0 0 8 27 2 0 0 0 0 9 32 2 0 0 0 0 10 33 2 0 0 0 0 11 39 1 0 0 0 0 11 43 1 0 0 0 0 12 21 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 17 1 0 0 0 0 15 27 1 0 0 0 0 15 46 1 0 0 0 0 16 18 1 0 0 0 0 16 47 1 0 0 0 0 17 18 2 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 19 30 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 22 1 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 24 31 1 0 0 0 0 24 55 1 0 0 0 0 25 28 2 0 0 0 0 26 29 2 0 0 0 0 28 29 1 0 0 0 0 28 33 1 0 0 0 0 29 32 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 36 1 0 0 0 0 33 37 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 36 37 2 0 0 0 0 36 39 1 0 0 0 0 37 40 1 0 0 0 0 38 72 1 0 0 0 0 38 73 1 0 0 0 0 38 74 1 0 0 0 0 39 41 2 0 0 0 0 40 42 2 0 0 0 0 40 75 1 0 0 0 0 41 42 1 0 0 0 0 41 76 1 0 0 0 0 42 77 1 0 0 0 0 43 78 1 0 0 0 0 43 79 1 0 0 0 0 43 80 1 0 0 0 0 M END > DB03199 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XSSVYBYWQBNYOH-QJIXERIWSA-N/SDF?record_type=3d > [H][C@@]1(C[C@]([H])(N(C)C)[C@]([H])(O)[C@]([H])(C)O1)O[C@@]1([H])C[C@](O)(CC)[C@]([H])(C(=O)OC)C2=C(O)C3=C(C(O)=C12)C(=O)C1=C(C=CC=C1OC)C3=O > InChI=1S/C31H37NO11/c1-7-31(39)12-17(43-18-11-15(32(3)4)25(33)13(2)42-18)20-21(24(31)30(38)41-6)29(37)22-23(28(20)36)27(35)19-14(26(22)34)9-8-10-16(19)40-5/h8-10,13,15,17-18,24-25,33,36-37,39H,7,11-12H2,1-6H3/t13-,15-,17-,18-,24-,25+,31+/m0/s1 > XSSVYBYWQBNYOH-QJIXERIWSA-N > C31H37NO11 > 599.6256 > 599.236661031 > 11 > 80 > 0.8749661447199076 > 62.41711497237715 > 0 > 4 > 0 > 0 > methyl (1R,2R,4S)-4-{[(2R,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate > 2.22 > 2.2465040753345393 > -3.14 > 1 > 1 > 5 > 1 > 9.81367242315615 > 7.913027425395538 > 8.970075616783419 > 172.28999999999996 > 153.30250000000004 > 7 > 0 > 4.31e-01 g/l > biotin > 0 $$$$