92095 -OEChem-09132212433D 74 79 0 1 0 0 0 0 0999 V2000 -3.2712 1.0887 0.3677 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8496 0.0159 -1.0718 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0778 0.7134 -0.1359 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5003 -0.8504 0.0607 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1785 0.4766 -0.3482 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9122 -0.6399 -0.5622 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6138 0.6235 0.1662 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4716 -0.5795 -0.3190 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1459 0.8839 -0.4809 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9523 -0.5176 0.2520 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8587 1.5252 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3072 -1.9862 -0.5867 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7768 -1.9572 -0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1425 -1.2384 0.1291 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3595 0.9621 0.5833 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2227 1.9550 -0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1325 -0.0556 0.1696 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7486 1.9379 -0.4261 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5501 -1.0549 1.5959 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8921 -1.1318 -0.8282 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8767 1.1749 0.7237 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -1.3360 1.5587 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6510 -2.4928 -0.5719 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3772 -0.9098 -0.5718 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1087 -0.1702 1.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6884 0.5711 -0.4147 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1602 0.9380 1.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7498 1.1204 -1.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8251 1.0504 -0.0638 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7833 -0.1168 -0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2428 0.4989 -1.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8847 -0.9200 -1.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6126 0.6413 1.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5393 -0.4496 -1.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3876 1.2811 -1.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8952 1.7082 1.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6743 2.4873 -0.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2765 -1.9004 -1.6805 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1349 -2.9590 -0.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8072 -2.2686 0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3290 -2.7206 -0.6947 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9123 -1.5155 1.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9341 1.2285 1.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9164 2.7489 0.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8193 2.2394 -1.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0416 1.6610 -1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1231 2.9559 -0.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9246 -2.0555 1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4305 -0.9720 2.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1979 -0.3253 2.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6610 -0.6975 -1.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7055 -2.2086 -0.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1083 2.2443 0.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2205 0.7437 1.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9846 -2.4107 1.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0807 -1.2033 2.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3495 -1.0303 2.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5594 -2.8681 -0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8781 -2.3095 -1.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8961 -3.2851 -0.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7064 -1.4651 0.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9599 -1.3229 -1.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5698 -0.1127 2.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6207 -1.1387 1.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4809 1.1072 -1.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9105 0.7656 2.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6763 1.8938 1.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2088 1.1037 -2.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1828 2.0560 -1.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4160 1.9743 -0.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5683 0.3348 -0.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5432 -0.1727 0.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3032 0.0178 -1.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2642 -1.0795 -0.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 2 28 1 0 0 0 0 3 26 1 0 0 0 0 3 71 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 19 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 31 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 10 15 1 0 0 0 0 10 20 1 0 0 0 0 10 22 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 17 1 0 0 0 0 14 23 1 0 0 0 0 14 42 1 0 0 0 0 15 18 1 0 0 0 0 15 21 1 0 0 0 0 15 43 1 0 0 0 0 16 18 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 25 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 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 51 1 0 0 0 0 20 52 1 0 0 0 0 21 26 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 26 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 27 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 65 1 0 0 0 0 27 29 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 29 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 29 30 1 0 0 0 0 29 70 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 M END > DB16928 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GMBQZIIUCVWOCD-WWASVFFGSA-N/SDF?record_type=3d > [H][C@]12C[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@H](C)CO1)O2 > InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17-,18+,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1 > GMBQZIIUCVWOCD-WWASVFFGSA-N > C27H44O3 > 416.646 > 416.329045277 > 3 > 74 > 4.400930364156222e-09 > 50.82034526271224 > 1 > 1 > 0 > 0 > (1'R,2R,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'S,16'S,18'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-16'-ol > 4.52 > 5.332884935333334 > -7.10 > 0 > 0 > 6 > 0 > 18.2963963211217 > -1.3560752133131748 > 38.69 > 119.41590000000002 > 0 > 0 > 3.28e-05 g/l > 6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide > 1 $$$$