11261445 -OEChem-10051723543D 70 78 0 1 0 0 0 0 0999 V2000 -0.1064 -0.3027 -2.2449 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7300 1.5167 0.3641 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1749 -1.6398 1.3706 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0589 -0.0149 -1.7453 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7060 1.4061 -0.8374 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1320 -1.5570 -0.7629 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5661 -0.5072 -0.0138 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2011 0.6893 1.5984 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4152 0.9677 -1.6692 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8072 0.9521 -0.9489 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1598 -1.4112 -1.3747 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4004 -0.4588 -0.8601 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3235 -1.4204 -0.3858 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8316 0.7694 -0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0468 -0.6380 -0.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9120 1.5375 0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3214 -1.0744 0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9586 2.7318 -0.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5171 1.8282 -2.9529 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7801 -2.7618 -0.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2640 2.8391 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1415 1.1045 0.7082 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3459 -0.2662 0.6797 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0753 -2.5155 0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3183 1.7995 1.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1366 3.8779 -0.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6638 -0.5444 1.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3151 -4.0772 -0.7037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7147 4.1178 0.5526 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8689 -3.6474 0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3246 -0.8089 1.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8378 -0.2702 -0.5621 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6160 5.1168 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8943 5.2398 0.4386 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1351 -5.1561 -0.3754 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3978 -4.9457 0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0141 -0.3437 0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4456 0.7993 0.9743 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6698 -1.5546 0.4783 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5604 0.7294 1.8097 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7847 -1.6244 1.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2299 -0.4823 1.9794 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5114 1.5905 -1.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2866 -2.2686 -2.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7056 -0.7592 -1.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9421 -1.1488 0.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7086 -2.4438 -0.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4560 1.8993 -3.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2013 1.3621 -3.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8806 2.8420 -2.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8107 2.4714 0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0706 2.3094 2.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6400 1.7026 0.6526 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8785 3.8197 -0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3263 -4.2650 -1.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7062 4.2344 0.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8610 -3.5312 0.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1186 0.7980 2.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1251 -1.8797 1.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1974 -0.5837 2.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4937 -0.2311 1.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0246 5.9918 -0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2563 6.2088 0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7776 -6.1697 -0.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0275 -5.7942 0.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9288 1.7466 0.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3287 -2.4486 -0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9069 1.6186 2.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3058 -2.5680 1.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0978 -0.5367 2.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 10 1 0 0 0 0 2 53 1 0 0 0 0 3 27 2 0 0 0 0 4 32 2 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 5 18 1 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 6 20 1 0 0 0 0 7 12 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 25 1 0 0 0 0 8 27 1 0 0 0 0 8 58 1 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 43 1 0 0 0 0 11 13 1 0 0 0 0 11 44 1 0 0 0 0 12 13 1 0 0 0 0 12 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 21 1 0 0 0 0 16 22 2 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 18 21 1 0 0 0 0 18 26 2 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 24 1 0 0 0 0 20 28 2 0 0 0 0 21 29 2 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 23 27 1 0 0 0 0 24 30 2 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 33 1 0 0 0 0 26 54 1 0 0 0 0 28 35 1 0 0 0 0 28 55 1 0 0 0 0 29 34 1 0 0 0 0 29 56 1 0 0 0 0 30 36 1 0 0 0 0 30 57 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 37 1 0 0 0 0 33 34 2 0 0 0 0 33 62 1 0 0 0 0 34 63 1 0 0 0 0 35 36 2 0 0 0 0 35 64 1 0 0 0 0 36 65 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 38 66 1 0 0 0 0 39 41 2 0 0 0 0 39 67 1 0 0 0 0 40 42 2 0 0 0 0 40 68 1 0 0 0 0 41 42 1 0 0 0 0 41 69 1 0 0 0 0 42 70 1 0 0 0 0 M END > DBMET01441 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PXOCRDZEEXVZQC-AFUPZKSLSA-N/SDF?record_type=3d > CN([C@@H]1C[C@H]2O[C@@](C)([C@@H]1O)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)C(=O)C1=CC=CC=C1 > InChI=1S/C34H28N4O4/c1-34-31(39)24(36(2)33(41)18-10-4-3-5-11-18)16-25(42-34)37-22-14-8-6-12-19(22)27-28-21(17-35-32(28)40)26-20-13-7-9-15-23(20)38(34)30(26)29(27)37/h3-15,24-25,31,39H,16-17H2,1-2H3,(H,35,40)/t24-,25-,31-,34+/m1/s1 > PXOCRDZEEXVZQC-AFUPZKSLSA-N > C34H28N4O4 > 556.622 > 556.211055398 > 4 > 70 > 58.751657272936825 > 1 > 2 > 0 > 0 > N-[(2S,3R,4R,6R)-3-hydroxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1^{2,6}.0^{7,28}.0^{8,13}.0^{15,19}.0^{20,27}.0^{21,26}]nonacosa-8(13),9,11,14(28),15(19),20(27),21(26),22,24-nonaen-4-yl]-N-methylbenzamide > 3.89 > 4.790663374000001 > -4.40 > 0 > 9 > 0 > 13.558871405743595 > 12.790768868985978 > -0.8340936920894632 > 88.72999999999999 > 157.85729999999998 > 2 > 0 > 2.23e-02 g/l > N-[(2S,3R,4R,6R)-3-hydroxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1^{2,6}.0^{7,28}.0^{8,13}.0^{15,19}.0^{20,27}.0^{21,26}]nonacosa-8(13),9,11,14(28),15(19),20(27),21(26),22,24-nonaen-4-yl]-N-methylbenzamide > 0 $$$$