9932888 -OEChem-10061700063D 54 61 0 1 0 0 0 0 0999 V2000 -1.0811 -1.9279 -1.6654 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6021 -1.6332 1.6883 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9549 -3.9410 2.0446 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2866 2.5883 0.3557 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7272 -0.0795 -0.4650 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 -1.5982 -0.4459 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5301 4.1355 0.3828 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0919 -1.4623 -0.7419 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9942 -2.3752 0.5263 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0953 -2.5894 -0.8992 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8452 -3.3201 0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4770 0.4858 -0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7507 -0.2421 -0.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3359 1.9063 -0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3654 -1.6501 -1.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2545 -3.1467 0.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9407 0.5535 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5535 1.0246 -0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2068 -1.8163 -0.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7630 2.2115 -0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8219 2.6626 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0057 1.9384 0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8818 -0.5750 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0882 4.1154 0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9543 1.1094 -0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1073 2.8732 0.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9087 -3.0390 -0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4283 3.4500 0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2825 -0.6305 0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5684 2.3502 0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8178 3.5102 0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2860 -3.0386 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9664 -1.8500 0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4358 -3.2856 -1.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2386 -4.2516 -0.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2087 -3.5744 1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2861 -1.5540 -1.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4007 -0.9329 -2.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3816 -2.6454 -2.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6036 -3.8071 0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0664 -2.4673 1.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6522 -1.4401 1.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8007 4.7217 -0.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6417 4.4920 1.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5847 0.2301 -0.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3913 -3.9812 -0.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8553 4.3691 0.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8555 0.2737 0.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0670 4.9836 0.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6569 -3.3464 2.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6497 2.4011 0.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3083 4.4676 0.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8284 -3.9802 -0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0399 -1.8626 0.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 2 9 1 0 0 0 0 2 42 1 0 0 0 0 3 16 1 0 0 0 0 3 50 1 0 0 0 0 4 26 2 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 18 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 19 1 0 0 0 0 7 24 1 0 0 0 0 7 26 1 0 0 0 0 7 49 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 17 1 0 0 0 0 14 20 1 0 0 0 0 14 21 2 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 20 1 0 0 0 0 18 25 2 0 0 0 0 19 23 1 0 0 0 0 19 27 2 0 0 0 0 20 28 2 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 22 26 1 0 0 0 0 23 29 2 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 30 1 0 0 0 0 25 45 1 0 0 0 0 27 32 1 0 0 0 0 27 46 1 0 0 0 0 28 31 1 0 0 0 0 28 47 1 0 0 0 0 29 33 1 0 0 0 0 29 48 1 0 0 0 0 30 31 2 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 32 33 2 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 M END > DB06469 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UIARLYUEJFELEN-DMVVYWCZSA-N/SDF?record_type=3d > C[C@]12O[C@H](C[C@]1(O)CO)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C3C(=O)NC4)C3=CC=CC=C3N21 > InChI=1S/C26H21N3O4/c1-25-26(32,12-30)10-18(33-25)28-16-8-4-2-6-13(16)20-21-15(11-27-24(21)31)19-14-7-3-5-9-17(14)29(25)23(19)22(20)28/h2-9,18,30,32H,10-12H2,1H3,(H,27,31)/t18?,25-,26-/m0/s1 > UIARLYUEJFELEN-DMVVYWCZSA-N > C26H21N3O4 > 439.471 > 439.153206168 > 4 > 54 > 47.08170155532349 > 1 > 3 > 0 > 1 > (15S,16S,18R)-16-hydroxy-16-(hydroxymethyl)-15-methyl-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(26),2(6),7(27),8,10,12,20(25),21,23-nonaen-3-one > 2.28 > 2.8648497073333328 > -3.62 > 0 > 8 > 0 > 13.528291629587155 > 12.26388375349984 > -1.4854313280062037 > 88.65 > 121.40819999999997 > 1 > 1 > 1.05e-01 g/l > (15S,16S,18R)-16-hydroxy-16-(hydroxymethyl)-15-methyl-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(26),2(6),7(27),8,10,12,20(25),21,23-nonaen-3-one > 0 $$$$