400769 -OEChem-01051815253D 80 84 0 1 0 0 0 0 0999 V2000 1.2365 2.0120 2.1130 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0111 -2.5114 0.1436 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7890 -1.5494 1.8517 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8273 0.3835 -0.5858 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9264 3.6784 0.4497 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8965 -0.5315 -0.5266 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4493 -1.2017 0.0761 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6668 0.1327 0.6536 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1021 0.6623 0.3548 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9639 -0.4518 -0.3011 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8283 -1.5816 -1.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3204 -0.0754 0.6978 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2446 -1.0711 -1.5165 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8804 -0.2228 0.7039 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1536 -2.0456 -1.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1550 1.9882 -0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3593 -0.9578 -0.5931 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3707 0.0577 -0.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5857 2.4922 -0.7307 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6329 -2.2971 -0.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5099 0.5288 -1.6141 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7783 1.1202 1.3996 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3739 1.3809 -1.4482 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1489 -2.2026 1.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7023 0.9557 1.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9086 -1.0703 -0.7826 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2265 -1.5503 0.7091 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2657 -0.9249 2.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6155 1.1199 0.7156 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5019 3.7198 -1.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2960 2.9312 0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6176 0.2338 -0.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8416 1.3440 0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5638 -2.2282 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2230 -1.2829 -2.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4394 2.6306 0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3394 -3.6155 0.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8064 -0.6423 1.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5399 0.8947 1.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3785 -1.9405 -2.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9357 -2.4643 -0.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8196 -1.9095 -1.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1903 -0.3393 -2.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6513 -3.0169 -1.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0690 -1.5843 -2.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6522 1.8732 -1.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6040 2.7689 0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0192 -0.3179 -1.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8939 -0.6837 -1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9894 0.1706 0.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0207 -2.8398 -1.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7777 -2.9613 0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3200 1.5189 -1.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2834 0.6489 -2.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3924 0.2663 -2.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4125 1.6981 -1.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9528 1.2149 -2.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1672 -1.7066 2.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0329 -2.7892 1.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6226 -2.9296 0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2464 1.7260 1.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7172 -0.5033 2.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3263 -0.8016 2.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0586 -1.9972 2.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1485 1.9578 1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0045 3.4720 -2.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5002 4.1019 -1.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9366 4.5329 -1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4144 2.1135 1.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7347 3.7269 1.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2977 3.3197 0.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1413 -3.1981 -0.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4716 -2.1184 1.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6398 -2.2793 -0.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8148 -0.4671 -2.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8163 -2.2251 -2.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3037 -1.3063 -2.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4292 -4.1377 1.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9023 -3.2681 1.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9651 -4.3080 0.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 2 0 0 0 0 2 27 1 0 0 0 0 2 37 1 0 0 0 0 3 27 2 0 0 0 0 4 32 2 0 0 0 0 5 36 3 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 21 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 39 1 0 0 0 0 10 13 1 0 0 0 0 10 18 1 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 14 1 0 0 0 0 12 25 2 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 17 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 20 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 19 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 20 1 0 0 0 0 17 26 1 0 0 0 0 17 48 1 0 0 0 0 18 23 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 23 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 25 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 26 32 1 0 0 0 0 26 34 1 0 0 0 0 26 35 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 33 2 0 0 0 0 29 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 32 33 1 0 0 0 0 33 36 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 35 75 1 0 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0 37 78 1 0 0 0 0 37 79 1 0 0 0 0 37 80 1 0 0 0 0 M END > DB05983 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WPTTVJLTNAWYAO-KPOXMGGZSA-N/SDF?record_type=3d > COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 > InChI=1S/C32H43NO4/c1-27(2)11-13-32(26(36)37-8)14-12-31(7)24(20(32)17-27)21(34)15-23-29(5)16-19(18-33)25(35)28(3,4)22(29)9-10-30(23,31)6/h15-16,20,22,24H,9-14,17H2,1-8H3/t20-,22-,24-,29-,30+,31+,32-/m0/s1 > WPTTVJLTNAWYAO-KPOXMGGZSA-N > C32H43NO4 > 505.699 > 505.319208869 > 4 > 80 > 58.22685132049819 > 0 > 0 > 0 > 0 > methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,12a,14,14a,14b-octadecahydropicene-4a-carboxylate > 5.29 > 6.550431909333334 > -5.24 > 0 > 5 > 0 > -5.332050428017566 > 84.23 > 144.3622 > 2 > 0 > 2.94e-03 g/l > bardoxolone methyl > 0 $$$$