91273 -OEChem-10051722533D 57 61 0 1 0 0 0 0 0999 V2000 -4.2923 0.8896 -2.3316 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8176 -2.2080 1.0732 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7310 -0.7426 -0.7493 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3344 0.6991 -0.3375 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1131 0.1922 0.0886 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9797 -1.2112 -0.2604 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2533 0.9843 0.6949 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4162 1.2574 -0.0745 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1885 -0.2359 1.5685 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9473 -0.0083 -0.8175 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7910 -1.0365 0.3135 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6672 1.1700 1.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8676 1.0288 0.3888 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7105 -0.0013 1.5227 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5712 0.1221 -1.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3359 -1.4291 0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3344 -0.9150 -1.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4209 0.0360 -0.3329 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0537 -0.1265 -0.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9331 0.8635 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1748 1.6934 0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8019 -0.6542 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6358 1.5684 -0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2512 -0.8579 -0.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4937 -0.0185 0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3146 -1.3804 -0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5797 0.7477 0.7653 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1722 -0.4270 0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2667 2.1881 -0.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8321 -0.6613 2.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6504 -0.3390 -1.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4091 -1.9266 0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9959 1.9204 1.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5792 1.2261 1.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5137 0.6611 -0.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3027 1.9553 0.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2728 -0.9195 1.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0686 0.4225 2.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -1.9517 -0.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2227 -0.7460 -2.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7349 1.0704 -0.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5413 -0.1303 0.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1726 0.0189 -1.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3053 -1.1663 -0.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7994 0.7283 1.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6036 1.8813 -0.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8301 2.7057 0.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1073 1.5788 1.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7169 -0.8504 1.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2383 -1.4290 -0.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2159 2.2852 0.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7427 1.8508 -1.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3176 -0.8496 -1.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5677 -1.8492 -0.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6882 -2.3356 -0.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1733 1.5555 1.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2394 -0.5897 0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 16 2 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 25 2 0 0 0 0 6 26 1 0 0 0 0 7 25 1 0 0 0 0 7 27 2 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 31 1 0 0 0 0 11 16 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 23 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 24 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 26 28 2 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 M END > DB12833 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CEIJFEGBUDEYSX-FZDBZEDMSA-N/SDF?record_type=3d > [H][C@]12CC[C@]([H])(C1)[C@]1([H])C(=O)N(CCCCN3CCN(CC3)C3=NC=CC=N3)C(=O)[C@]21[H] > InChI=1S/C21H29N5O2/c27-19-17-15-4-5-16(14-15)18(17)20(28)26(19)9-2-1-8-24-10-12-25(13-11-24)21-22-6-3-7-23-21/h3,6-7,15-18H,1-2,4-5,8-14H2/t15-,16+,17+,18- > CEIJFEGBUDEYSX-FZDBZEDMSA-N > C21H29N5O2 > 383.496 > 383.232125194 > 6 > 57 > 42.979463899016025 > 1 > 0 > 0 > 1 > (1R,2S,6R,7S)-4-{4-[4-(pyrimidin-2-yl)piperazin-1-yl]butyl}-4-azatricyclo[5.2.1.0²,⁶]decane-3,5-dione > 1.93 > 1.4968144959999998 > -2.54 > 1 > 5 > 1 > 7.620561411994935 > 69.64000000000001 > 107.10889999999998 > 6 > 1 > 1.10e+00 g/l > tandospirone > 0 $$$$