71811910 -OEChem-10051722473D 84 88 0 1 0 0 0 0 0999 V2000 4.8681 2.3432 -2.1819 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2170 3.3517 -0.8073 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5701 -2.1662 -2.2721 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1622 -0.1296 0.8042 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3227 1.7481 1.2017 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9036 0.7524 -0.3444 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7532 -2.9607 -1.2975 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4898 0.0412 0.6654 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7261 0.9758 0.1403 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2039 -0.5557 -0.5838 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5464 -1.3091 -0.3374 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5297 -0.4078 0.4658 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5303 0.8424 1.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 0.0993 1.7591 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7183 0.0874 -0.6643 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2368 0.4800 -0.6972 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3515 1.7373 1.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4003 -2.7182 0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6605 1.0162 0.7119 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8445 -1.1520 0.7895 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7424 -3.4447 0.5215 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7840 2.2045 1.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0829 -1.0976 1.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2154 -1.3091 -1.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6563 -2.5477 1.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2427 2.0840 -0.8495 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2292 -0.9417 -1.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1900 1.2634 0.9224 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4253 1.4769 -1.8653 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1622 -0.6938 -1.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4185 -3.8166 -0.8117 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4710 -4.7533 1.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9957 0.0480 0.4442 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3841 -0.9124 -0.5145 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4879 1.4150 2.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7456 2.5098 0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7677 1.7211 0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9674 2.8216 -0.9115 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1388 -2.0415 -0.9463 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9581 3.9388 -0.7345 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4953 0.2867 -1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9840 -1.4636 -1.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0996 1.1139 2.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7753 1.7886 1.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5068 0.7615 2.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6625 -0.7438 2.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7360 2.6125 1.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3468 1.1333 2.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8909 -2.6568 1.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7649 -3.3437 -0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4167 0.2003 1.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4579 -0.5897 1.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4551 -1.2348 -0.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1226 2.6324 2.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8224 3.0238 0.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3503 -1.9966 1.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9888 -0.8067 2.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 -1.4035 2.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6401 -3.0195 1.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2422 -2.4541 2.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6105 2.6442 -0.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0241 2.8263 -1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0390 1.6886 -1.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8520 -1.5566 -2.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5493 0.8225 -1.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8297 1.1844 -2.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4606 1.5162 -2.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1366 2.4983 -1.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8404 -1.3840 -1.7984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8129 -5.4181 0.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9885 -4.5565 2.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4024 -5.2950 1.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7679 -4.4616 -1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3536 -4.3611 -0.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6627 -2.9419 -1.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0555 2.3285 2.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5654 1.4653 2.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1004 0.5603 3.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7870 2.3950 -0.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7784 2.7062 0.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1637 3.4065 0.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0287 4.3790 0.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9369 3.5758 -0.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1424 4.7328 -1.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 0 0 0 0 2 38 1 0 0 0 0 3 24 2 0 0 0 0 4 33 2 0 0 0 0 5 37 2 0 0 0 0 6 12 1 0 0 0 0 6 37 1 0 0 0 0 6 65 1 0 0 0 0 7 39 3 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 23 1 0 0 0 0 9 15 1 0 0 0 0 9 17 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 10 41 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 11 42 1 0 0 0 0 12 14 1 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 27 2 0 0 0 0 16 19 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 22 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 21 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 22 1 0 0 0 0 19 28 1 0 0 0 0 19 51 1 0 0 0 0 20 25 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 25 1 0 0 0 0 21 31 1 0 0 0 0 21 32 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 27 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 64 1 0 0 0 0 28 33 1 0 0 0 0 28 35 1 0 0 0 0 28 36 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 30 34 2 0 0 0 0 30 69 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 31 75 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 33 34 1 0 0 0 0 34 39 1 0 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0 35 78 1 0 0 0 0 36 79 1 0 0 0 0 36 80 1 0 0 0 0 36 81 1 0 0 0 0 37 38 1 0 0 0 0 38 40 1 0 0 0 0 40 82 1 0 0 0 0 40 83 1 0 0 0 0 40 84 1 0 0 0 0 M END > DB12513 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RJCWBNBKOKFWNY-IDPLTSGASA-N/SDF?record_type=3d > CC(F)(F)C(=O)N[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/C33H44F2N2O3/c1-27(2)11-13-33(37-26(40)32(8,34)35)14-12-31(7)24(20(33)17-27)21(38)15-23-29(5)16-19(18-36)25(39)28(3,4)22(29)9-10-30(23,31)6/h15-16,20,22,24H,9-14,17H2,1-8H3,(H,37,40)/t20-,22-,24-,29-,30+,31+,33-/m0/s1 > RJCWBNBKOKFWNY-IDPLTSGASA-N > C33H44F2N2O3 > 554.723 > 554.331999611 > 4 > 84 > 60.76231660983332 > 0 > 1 > 0 > 0 > N-[(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-octadecahydropicen-4a-yl]-2,2-difluoropropanamide > 5.64 > 6.279140317 > -5.67 > 0 > 5 > 0 > 10.106221136001697 > -5.340171431173641 > 87.03 > 151.24949999999998 > 2 > 0 > 1.19e-03 g/l > N-[(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-decahydropicen-4a-yl]-2,2-difluoropropanamide > 0 $$$$