400010 -OEChem-10051722503D 77 81 0 1 0 0 0 0 0999 V2000 1.4473 1.9743 2.0397 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0304 -2.8277 0.4199 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8488 -1.7249 2.0274 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6536 0.5454 -0.6610 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6159 3.8534 0.1878 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0202 -0.7058 -0.4479 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3605 -1.2783 0.1764 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8076 -0.0066 0.7005 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2682 0.4400 0.3892 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0856 -0.7487 -0.1879 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9106 -1.8346 -1.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1863 -0.0791 0.7186 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3516 -1.4074 -1.3734 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7513 -0.1566 0.7133 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0908 -2.1548 -0.8812 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3888 1.7122 -0.4797 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2495 -0.9463 -0.5436 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5178 -0.3262 -0.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8437 2.1337 -0.7842 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5823 -2.3252 -0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6929 0.3033 -1.6015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9568 1.0624 1.3748 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5883 0.9474 -1.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1173 -2.2198 1.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5288 0.9592 1.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8003 -1.0013 -0.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2882 -1.7950 0.8892 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1813 -0.7602 2.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4254 1.2157 0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8247 3.3057 -1.7859 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5597 2.6179 0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4539 0.3539 -0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6350 1.4637 0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5148 -2.0804 0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1086 -1.2898 -2.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1756 2.7807 0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9066 -0.7405 1.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7061 0.7102 1.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4547 -2.2288 -1.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9715 -2.6813 -0.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8933 -2.2945 -1.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3393 -0.7252 -2.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6318 -3.1519 -0.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9754 -1.7578 -1.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8911 1.5620 -1.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8681 2.5474 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8725 -0.3734 -1.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0129 -1.1271 -1.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1316 -0.1866 0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9852 -2.9014 -1.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7656 -2.9297 0.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5433 1.3246 -1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4788 0.3430 -2.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2145 0.0480 -2.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6417 1.2081 -1.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1705 0.7404 -2.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0298 -2.7486 1.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6225 -2.9955 1.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2124 -1.6836 2.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0431 1.7834 1.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6229 -0.3129 2.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2376 -0.5753 2.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0227 -1.8395 2.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9263 2.0611 1.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3263 3.0238 -2.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8416 3.6280 -2.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2917 4.1698 -1.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6337 1.8404 1.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0298 3.4666 0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5802 2.9476 0.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4289 -1.9099 1.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5899 -2.0962 -0.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1336 -3.0832 -0.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1873 -1.2764 -2.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6579 -0.5309 -2.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7408 -2.2701 -2.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1730 -3.5165 1.1036 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 77 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 37 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 38 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 39 1 0 0 0 0 11 40 1 0 0 0 0 12 14 1 0 0 0 0 12 25 2 0 0 0 0 13 41 1 0 0 0 0 13 42 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 43 1 0 0 0 0 15 44 1 0 0 0 0 16 19 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 20 1 0 0 0 0 17 26 1 0 0 0 0 17 47 1 0 0 0 0 18 23 1 0 0 0 0 18 48 1 0 0 0 0 18 49 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 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 25 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 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 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 33 2 0 0 0 0 29 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 32 33 1 0 0 0 0 33 36 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 35 74 1 0 0 0 0 35 75 1 0 0 0 0 35 76 1 0 0 0 0 M END > DB12651 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/TXGZJQLMVSIZEI-UQMAOPSPSA-N/SDF?record_type=3d > CC1(C)CC[C@@]2(CC[C@]3(C)[C@@H]([C@@H]2C1)C(=O)C=C1[C@@]2(C)C=C(C#N)C(=O)C(C)(C)[C@@H]2CC[C@@]31C)C(O)=O > InChI=1S/C31H41NO4/c1-26(2)10-12-31(25(35)36)13-11-30(7)23(19(31)16-26)20(33)14-22-28(5)15-18(17-32)24(34)27(3,4)21(28)8-9-29(22,30)6/h14-15,19,21,23H,8-13,16H2,1-7H3,(H,35,36)/t19-,21-,23-,28-,29+,30+,31-/m0/s1 > TXGZJQLMVSIZEI-UQMAOPSPSA-N > C31H41NO4 > 491.672 > 491.303558804 > 5 > 77 > 56.02483157552331 > 1 > 1 > 0 > 0 > (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-carboxylic acid > 5.39 > 6.404537853333334 > -5.09 > 0 > 5 > -1 > 4.596851513965622 > -5.339436600827095 > 95.23 > 139.59310000000002 > 1 > 0 > 4.01e-03 g/l > (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylic acid > 0 $$$$