58593622 -OEChem-04131818343D 78 80 0 1 0 0 0 0 0999 V2000 3.9808 2.3185 0.9908 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3077 0.0790 -1.1593 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3057 2.6106 0.4795 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5098 2.9032 2.2312 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4445 -1.2358 -1.4877 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0023 -4.3117 -1.9456 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6178 0.6493 0.8246 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3221 0.6942 1.4360 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0312 -0.4519 -0.5329 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3026 -1.9527 0.5503 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7483 0.6254 1.0578 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0340 -1.2147 -0.4826 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3935 0.9629 0.3063 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6832 -1.6892 0.2611 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7379 -2.5013 0.9543 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4753 -2.7046 -0.5092 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9486 -0.2642 -0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8011 2.9192 -0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9982 -1.8959 1.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1921 4.2681 -0.8401 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4640 3.0364 -1.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0606 -2.0873 0.1601 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2907 -1.6999 -0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4569 -3.4904 -0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0874 -3.2743 -1.6515 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7845 -1.9268 -1.5136 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2346 -1.2699 2.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2736 0.0801 -0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4140 0.7929 -0.7319 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9889 2.1090 -1.4255 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8999 1.8917 -2.4935 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4430 3.0878 -0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2121 2.7682 -2.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6217 0.3272 0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6201 0.1062 1.5793 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2240 0.6353 2.8783 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4618 -1.4125 1.6394 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4755 0.5178 0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4052 -3.3000 1.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2167 -2.3715 -1.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9829 -3.6249 -0.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0777 -2.3419 1.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7638 2.6360 -0.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8290 -1.9706 0.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8443 2.8685 -2.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0354 4.7923 -0.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3963 4.9235 -1.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4958 2.7530 -1.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1062 -1.9582 1.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4050 0.2366 1.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1995 -3.9097 0.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3814 -4.1934 -0.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3202 -3.2356 -2.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7605 -1.3722 -2.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8245 -2.0394 -1.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2131 -0.8539 2.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4582 -1.1623 3.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8731 0.1791 -1.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5073 -5.1486 -1.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1617 1.5354 1.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2454 1.1957 -3.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6337 2.8334 -2.9867 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0167 1.4795 -2.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1407 3.2587 0.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2693 4.0707 -0.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4787 2.7886 0.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9310 3.6929 -2.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9859 3.0262 -1.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6612 2.0984 -2.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5352 0.3198 0.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2472 -0.0139 -0.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3680 1.5887 0.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2243 0.2286 3.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5873 0.3821 3.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2932 1.7290 2.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3759 -1.8766 2.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6346 -1.6952 2.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2800 -1.8899 0.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 11 1 0 0 0 0 1 18 1 0 0 0 0 2 17 2 0 0 0 0 5 23 2 0 0 0 0 6 25 1 0 0 0 0 6 59 1 0 0 0 0 7 28 2 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 34 2 0 0 0 0 10 14 1 0 0 0 0 10 23 1 0 0 0 0 10 42 1 0 0 0 0 11 17 1 0 0 0 0 11 50 1 0 0 0 0 12 22 1 0 0 0 0 12 26 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 34 1 0 0 0 0 13 60 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 43 1 0 0 0 0 19 27 2 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 45 1 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 49 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 36 73 1 0 0 0 0 36 74 1 0 0 0 0 36 75 1 0 0 0 0 37 76 1 0 0 0 0 37 77 1 0 0 0 0 37 78 1 0 0 0 0 38 70 1 0 0 0 0 38 71 1 0 0 0 0 38 72 1 0 0 0 0 M END > DBMET02051 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GJTTUAJDRWKQJN-RQCXFBAXSA-N/SDF?record_type=3d > CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)C(C)(C)C > InChI=1S/C25H40N4O8S/c1-8-14-12-25(14,21(33)28-38(35,36)16-9-10-16)27-19(31)17-11-15(30)13-29(17)20(32)18(23(2,3)4)26-22(34)37-24(5,6)7/h8,14-18,30H,1,9-13H2,2-7H3,(H,26,34)(H,27,31)(H,28,33)/t14-,15-,17+,18-,25-/m1/s1 > GJTTUAJDRWKQJN-RQCXFBAXSA-N > C25H40N4O8S > 556.68 > 556.256685438 > 7 > 78 > 56.66623051725583 > 1 > 4 > 0 > 0 > tert-butyl N-[(2S)-1-[(2S,4R)-2-{[(1R,2S)-1-[(cyclopropanesulfonyl)carbamoyl]-2-ethenylcyclopropyl]carbamoyl}-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate > 0.59 > 0.30796053766666637 > -3.63 > 1 > 3 > -1 > 11.742862761445235 > 3.7693460360009943 > -2.887698794081442 > 171.20999999999998 > 136.68749999999997 > 10 > 0 > 1.30e-01 g/l > tert-butyl N-[(2S)-1-[(2S,4R)-2-{[(1R,2S)-1-(cyclopropanesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl}-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate > 0 $$$$