64143 -OEChem-10051719103D 85 88 0 1 0 0 0 0 0999 V2000 1.9070 -2.4154 -0.2953 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6024 0.2994 -1.6346 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1304 0.5919 3.1233 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1813 2.2130 -0.8633 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1928 1.9640 -2.6103 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7693 0.7783 0.8069 N 0 0 2 0 0 0 0 0 0 0 0 0 -4.2449 -1.2148 -0.9803 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5648 0.4790 0.6272 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5316 1.7706 1.3930 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2814 2.6509 1.5735 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1587 0.2811 1.4953 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1417 2.1919 0.6446 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2991 2.0976 0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6084 4.1420 1.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9149 -0.1328 0.6944 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6376 3.5824 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3848 4.4436 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0201 0.5495 2.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2146 -0.3156 -0.7655 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4748 0.8596 1.8816 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1836 0.0656 0.7602 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7408 -1.5493 -2.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0964 -1.4470 1.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8766 -2.5704 -2.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2622 -0.2774 -2.9728 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6029 -2.1511 -3.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9470 1.5326 -0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4047 1.8146 -0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6369 -4.0849 0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1143 1.7511 -1.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0635 2.1483 0.9496 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9474 -4.3054 1.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1162 -5.1665 -0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4826 2.0214 -1.4488 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4159 1.3943 -2.7067 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4319 2.4185 0.9337 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7370 -5.6076 1.9313 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9057 -6.4688 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1415 2.3549 -0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2163 -6.6893 1.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2158 1.9895 2.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9440 2.5451 2.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0384 -0.3280 1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9415 0.0783 2.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4139 2.3786 -0.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2636 2.8288 0.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7173 1.8259 -0.7838 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2257 1.5127 0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2102 4.4741 2.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6880 4.7376 1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6172 -1.1378 1.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3385 3.8514 0.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1445 3.7845 -0.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6668 5.5027 0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7464 4.2766 -0.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1073 -0.4914 2.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4180 1.1159 2.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6021 1.9331 1.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6184 -1.7349 -0.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6832 0.2899 -0.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0691 0.8202 3.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5840 -1.6746 1.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0455 -1.7447 1.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2684 -0.0114 1.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2826 -2.8454 -3.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6991 -2.1705 -1.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5296 -3.4877 -1.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7218 -0.5143 -3.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0265 0.2119 -2.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4778 0.4594 -3.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9752 -2.5062 -4.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1479 -3.0063 -2.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8034 -1.4352 -3.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5237 2.2069 1.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5423 -3.5268 2.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6558 -5.0142 -1.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8581 2.2567 -3.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1106 1.0736 -3.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7270 0.5555 -2.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9445 2.6795 1.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2000 -5.7809 2.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2788 -7.3113 -0.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2071 2.5682 -0.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0524 -7.7033 1.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1227 2.1809 -2.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 29 1 0 0 0 0 2 19 2 0 0 0 0 3 20 1 0 0 0 0 3 61 1 0 0 0 0 4 27 2 0 0 0 0 5 34 1 0 0 0 0 5 85 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 22 1 0 0 0 0 7 59 1 0 0 0 0 8 21 1 0 0 0 0 8 27 1 0 0 0 0 8 64 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 41 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 42 1 0 0 0 0 11 15 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 16 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 17 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 19 1 0 0 0 0 15 51 1 0 0 0 0 16 17 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 20 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 20 21 1 0 0 0 0 20 58 1 0 0 0 0 21 23 1 0 0 0 0 21 60 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 24 67 1 0 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 25 70 1 0 0 0 0 26 71 1 0 0 0 0 26 72 1 0 0 0 0 26 73 1 0 0 0 0 27 28 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 29 32 2 0 0 0 0 29 33 1 0 0 0 0 30 34 1 0 0 0 0 30 35 1 0 0 0 0 31 36 2 0 0 0 0 31 74 1 0 0 0 0 32 37 1 0 0 0 0 32 75 1 0 0 0 0 33 38 2 0 0 0 0 33 76 1 0 0 0 0 34 39 2 0 0 0 0 35 77 1 0 0 0 0 35 78 1 0 0 0 0 35 79 1 0 0 0 0 36 39 1 0 0 0 0 36 80 1 0 0 0 0 37 40 2 0 0 0 0 37 81 1 0 0 0 0 38 40 1 0 0 0 0 38 82 1 0 0 0 0 39 83 1 0 0 0 0 40 84 1 0 0 0 0 M END > DB00220 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QAGYKUNXZHXKMR-HKWSIXNMSA-N/SDF?record_type=3d > [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C > InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1 > QAGYKUNXZHXKMR-HKWSIXNMSA-N > C32H45N3O4S > 567.782 > 567.313077633 > 5 > 85 > 0.9324484208965914 > 63.80887390066656 > 1 > 4 > 0 > 0 > (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylphenyl)formamido]-4-(phenylsulfanyl)butyl]-decahydroisoquinoline-3-carboxamide > 4.61 > 4.718828143647705 > -5.47 > 1 > 1 > 4 > 1 > 14.13390296436287 > 9.317773750807884 > 8.177132490975124 > 101.89999999999999 > 162.67449999999994 > 10 > 0 > 1.91e-03 g/l > biotin > 0 $$$$