11634973 -OEChem-10051722373D 76 80 0 1 0 0 0 0 0999 V2000 0.0555 -0.7887 1.3580 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4674 4.0383 -0.5507 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4105 -1.2984 -1.1446 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9910 -2.9430 -2.0247 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3734 1.0007 -0.0626 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7624 2.3201 0.9337 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6829 -1.3796 -1.6134 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2220 1.4656 2.2951 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9002 0.1597 0.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7372 0.8989 1.2058 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2066 2.0290 -0.9289 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2680 0.7850 0.9123 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9757 -1.3206 0.9954 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3879 0.2904 0.8632 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8162 1.4631 -2.2045 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1711 -0.4034 0.8076 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4397 -1.5950 0.8548 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7134 0.5356 -0.3967 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1787 2.9061 -0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6928 2.4901 -2.9441 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2938 0.9652 -3.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6186 0.4411 0.8038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5348 -0.7944 -1.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5531 -0.4167 0.7209 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0750 -2.8250 0.8162 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3147 1.9492 -4.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2017 -1.6524 0.6691 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4677 -2.8481 0.7164 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3978 1.5068 1.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0079 -0.7532 -1.6719 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5994 -2.6725 -2.2927 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6904 -0.7433 1.5285 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0805 -1.7474 -1.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7277 -3.5858 -1.8354 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5272 -0.8246 2.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3605 2.8043 0.4853 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2654 0.2978 2.9749 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1744 0.2450 4.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8125 0.1767 -0.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8275 0.8297 2.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6080 2.7209 -1.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5406 1.5703 0.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2964 1.1794 1.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6748 -1.4671 2.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3785 -1.9597 0.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4478 0.6005 -1.9774 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 2.8886 1.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1621 1.2188 -1.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5376 2.7781 -2.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1220 3.3972 -3.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1231 1.2387 -4.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2765 1.3899 -2.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3456 -0.1230 -3.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1229 0.5059 0.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5106 -3.7500 0.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6031 1.8938 -5.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7518 0.9579 -4.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1183 2.6179 -4.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2854 -1.6903 0.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9902 -3.8002 0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1592 -0.4974 -2.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1040 0.1767 -1.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6291 -3.1471 -2.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6892 -2.4664 -3.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1475 -1.6409 1.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0741 -1.3178 -1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9953 -2.0019 -0.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6168 -3.8603 -0.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7275 -4.5083 -2.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5988 -1.7460 3.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3468 3.2143 0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9951 3.5469 0.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7400 2.6885 -0.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9364 -0.5284 4.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6871 1.2016 4.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6050 0.0263 5.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 19 2 0 0 0 0 3 23 2 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 5 18 1 0 0 0 0 6 10 1 0 0 0 0 6 19 1 0 0 0 0 6 47 1 0 0 0 0 7 23 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 29 1 0 0 0 0 8 37 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 39 1 0 0 0 0 10 14 1 0 0 0 0 10 40 1 0 0 0 0 11 15 1 0 0 0 0 11 19 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 17 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 15 46 1 0 0 0 0 16 17 1 0 0 0 0 16 24 2 0 0 0 0 17 25 2 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 18 48 1 0 0 0 0 20 26 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 29 2 0 0 0 0 22 32 1 0 0 0 0 24 27 1 0 0 0 0 24 54 1 0 0 0 0 25 28 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 28 2 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 29 36 1 0 0 0 0 30 33 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 31 34 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 32 35 2 0 0 0 0 32 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 35 37 1 0 0 0 0 35 70 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 36 73 1 0 0 0 0 37 38 1 0 0 0 0 38 74 1 0 0 0 0 38 75 1 0 0 0 0 38 76 1 0 0 0 0 M END > DB11934 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UWHCWRQFNKUYCG-QUZACWSFSA-N/SDF?record_type=3d > CC[C@H](C)[C@H]1N([C@@H](C(=O)N2CCOCC2)C2=CC=C(C)N=C2C)C(=O)[C@H](NC1=O)C1CC2=CC=CC=C2C1 > InChI=1S/C30H38N4O4/c1-5-18(2)26-28(35)32-25(23-16-21-8-6-7-9-22(21)17-23)29(36)34(26)27(24-11-10-19(3)31-20(24)4)30(37)33-12-14-38-15-13-33/h6-11,18,23,25-27H,5,12-17H2,1-4H3,(H,32,35)/t18-,25+,26+,27+/m0/s1 > UWHCWRQFNKUYCG-QUZACWSFSA-N > C30H38N4O4 > 518.658 > 518.28930572 > 5 > 76 > 56.90217988421479 > 1 > 1 > 0 > 0 > (3R,6R)-6-[(2S)-butan-2-yl]-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-1-(2,6-dimethylpyridin-3-yl)-2-(morpholin-4-yl)-2-oxoethyl]piperazine-2,5-dione > 2.93 > 2.4350863283333335 > -3.72 > 1 > 5 > 0 > 18.283134804284604 > 11.193512640337328 > 6.209972614864506 > 91.84 > 143.5764 > 6 > 0 > 9.85e-02 g/l > (3R,6R)-6-[(2S)-butan-2-yl]-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-1-(2,6-dimethylpyridin-3-yl)-2-(morpholin-4-yl)-2-oxoethyl]piperazine-2,5-dione > 0 $$$$