159516 -OEChem-10112214213D 74 78 0 1 0 0 0 0 0999 V2000 3.3033 -3.0644 -0.0242 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7290 -2.0859 2.0246 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0278 -1.2498 0.7728 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4329 -2.8082 -0.8680 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2773 0.3807 -0.5136 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8098 0.7035 -0.8080 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4678 1.7222 -0.2744 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5199 1.7225 0.1573 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1252 2.4364 0.9462 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5863 2.8213 0.7302 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6321 -0.3447 -1.7348 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7251 -0.5241 -1.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0476 1.3962 -0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2205 1.0155 1.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7762 0.4687 -1.0828 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6092 -1.1167 -0.0038 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8450 -0.6952 -1.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1303 -0.5762 0.7008 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2142 -0.0608 0.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5525 2.7270 -1.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6183 2.4787 -0.6515 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1057 -0.1194 -0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7389 1.8758 0.9839 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2184 1.2776 -2.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7530 -1.9313 -0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8396 -2.1259 0.8067 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7946 0.6006 0.5841 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1217 1.5680 1.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6775 -1.2398 -0.9832 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1861 0.2607 0.9436 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9841 -1.7317 -0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7452 -0.8595 0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9529 1.1697 1.8729 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5414 -4.0913 0.6185 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7576 1.2206 -1.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0479 1.8214 1.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5909 3.3694 1.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6064 3.7069 0.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9847 3.1943 1.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1461 -1.2900 -1.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7480 0.2461 -2.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1584 -1.3071 -1.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4156 -0.1701 -1.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4892 0.5964 2.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7734 1.7575 1.9361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2087 -1.1300 -2.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8950 -1.5104 -0.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3482 -1.6017 0.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7622 -0.3031 1.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1108 -0.6006 1.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0676 0.4206 0.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6394 -0.5205 1.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5602 3.1099 -1.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2553 2.3005 -2.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0887 3.5982 -1.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3421 1.8052 -1.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1733 3.0705 -1.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1752 3.1697 -0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2924 2.5241 1.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5958 2.2705 -2.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4123 1.4060 -3.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0189 0.7704 -2.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3841 -2.6752 -1.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4439 -1.2776 -1.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3349 -2.4674 0.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5619 2.1330 2.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2363 -1.8211 -1.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6233 1.0262 2.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0372 1.0363 1.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7992 2.2202 1.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2214 -4.8180 1.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9441 -4.5970 -0.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8637 -3.6817 1.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3133 -0.8167 1.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 34 1 0 0 0 0 2 26 2 0 0 0 0 3 32 1 0 0 0 0 3 74 1 0 0 0 0 4 31 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 18 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 35 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 20 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 17 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 16 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 15 1 0 0 0 0 13 23 2 0 0 0 0 14 19 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 17 1 0 0 0 0 15 22 1 0 0 0 0 15 24 1 0 0 0 0 16 19 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 27 1 0 0 0 0 22 29 2 0 0 0 0 23 28 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 66 1 0 0 0 0 29 31 1 0 0 0 0 29 67 1 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 M END > DB17049 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JFACETXYABVHFD-WXPPGMDDSA-N/SDF?record_type=3d > [H][C@@]12C[C@@](C)(CC[C@]1(C)CC[C@]1(C)C3=CC=C4C(C)=C(O)C(=O)C=C4[C@]3(C)CC[C@@]21C)C(=O)OC > InChI=1S/C30H40O4/c1-18-19-8-9-22-28(4,20(19)16-21(31)24(18)32)13-15-30(6)23-17-27(3,25(33)34-7)11-10-26(23,2)12-14-29(22,30)5/h8-9,16,23,32H,10-15,17H2,1-7H3/t23-,26-,27-,28+,29-,30+/m1/s1 > JFACETXYABVHFD-WXPPGMDDSA-N > C30H40O4 > 464.646 > 464.292659768 > 3 > 74 > -0.0017646049386010113 > 53.356226191773125 > 1 > 1 > 0 > 0 > methyl (2R,4aS,6aS,12bR,14aS,14bR)-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydropicene-2-carboxylate > 6.60 > 5.476367878333336 > -5.63 > 0 > 0 > 5 > 0 > 9.752585316784335 > -3.4624791824385315 > 63.599999999999994 > 137.51519999999996 > 2 > 0 > 1.09e-03 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 > 0 $$$$