3035817 -OEChem-10051719503D 56 63 0 1 0 0 0 0 0999 V2000 1.6563 -1.2146 1.1815 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1794 0.3047 -1.6981 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0561 -2.2678 0.5613 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2693 -1.0714 -0.9987 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4053 0.1539 -0.0171 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1864 0.8899 0.2577 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2589 -1.7097 0.0656 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6787 2.3799 -0.0173 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2597 -0.0680 0.5584 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9074 -0.6621 -0.7057 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1391 -2.0240 0.1293 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8846 -1.6867 -1.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1846 0.7431 0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8814 -0.4985 0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0438 1.9016 0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3251 -0.4163 0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2450 0.4517 1.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3120 2.2804 0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3274 -2.5912 -0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0213 2.8956 0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4353 1.9669 0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0928 0.7444 0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5612 -1.8667 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2240 -1.3372 -0.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4167 3.0901 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4650 3.0841 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5300 0.9967 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3087 -3.9974 -0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0513 4.3082 -0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7562 -2.6255 -0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3474 4.4717 -0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1050 5.0804 -0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5131 -4.6962 -0.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7226 -4.0207 -0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2350 -2.9893 0.9328 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2663 -3.0716 0.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3450 -2.5866 -1.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 -1.2895 -1.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7284 -0.3631 2.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0370 1.0702 1.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7238 1.0430 2.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3884 -0.1613 -2.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3843 3.7170 0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3194 3.6843 -0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4565 2.6467 -0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3719 -4.5468 -0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0179 4.8054 -0.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7251 -2.1385 -0.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5813 2.8430 -0.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2446 5.0777 -0.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0274 6.1602 -0.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5005 -5.7808 -0.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6537 -4.5773 -0.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9924 -2.3018 1.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6220 -3.5487 0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9655 -3.6966 1.7215 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 42 1 0 0 0 0 3 24 1 0 0 0 0 3 35 1 0 0 0 0 4 24 2 0 0 0 0 5 27 2 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 6 18 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 7 19 1 0 0 0 0 8 25 1 0 0 0 0 8 27 1 0 0 0 0 8 49 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 20 1 0 0 0 0 15 21 2 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 20 1 0 0 0 0 18 26 2 0 0 0 0 19 23 1 0 0 0 0 19 28 2 0 0 0 0 20 29 2 0 0 0 0 21 22 1 0 0 0 0 21 25 1 0 0 0 0 22 27 1 0 0 0 0 23 30 2 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 26 31 1 0 0 0 0 26 45 1 0 0 0 0 28 33 1 0 0 0 0 28 46 1 0 0 0 0 29 32 1 0 0 0 0 29 47 1 0 0 0 0 30 34 1 0 0 0 0 30 48 1 0 0 0 0 31 32 2 0 0 0 0 31 50 1 0 0 0 0 32 51 1 0 0 0 0 33 34 2 0 0 0 0 33 52 1 0 0 0 0 34 53 1 0 0 0 0 35 54 1 0 0 0 0 35 55 1 0 0 0 0 35 56 1 0 0 0 0 M END > DB02152 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KOZFSFOOLUUIGY-SOLYNIJKSA-N/SDF?record_type=3d > [H][C@]12C[C@](O)(C(=O)OC)[C@](C)(O1)N1C3=C(C=CC=C3)C3=C4CNC(=O)C4=C4C5=CC=CC=C5N2C4=C13 > InChI=1S/C27H21N3O5/c1-26-27(33,25(32)34-2)11-18(35-26)29-16-9-5-3-7-13(16)20-21-15(12-28-24(21)31)19-14-8-4-6-10-17(14)30(26)23(19)22(20)29/h3-10,18,33H,11-12H2,1-2H3,(H,28,31)/t18-,26+,27+/m1/s1 > KOZFSFOOLUUIGY-SOLYNIJKSA-N > C27H21N3O5 > 467.4727 > 467.148120797 > 4 > 56 > -0.00019361228714725475 > 48.95657487503713 > 1 > 2 > 0 > 1 > methyl (15S,16R,18R)-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1^{15,18}.0^{2,6}.0^{7,27}.0^{8,13}.0^{19,26}.0^{20,25}]octacosa-1,6,8(13),9,11,20,22,24,26-nonaene-16-carboxylate > 2.91 > 3.483207518999999 > -3.89 > 0 > 0 > 8 > 0 > 13.51562114357681 > 10.713662947543982 > -1.4854353256785147 > 94.72 > 126.11979999999997 > 2 > 1 > 5.97e-02 g/l > biotin > 0 $$$$