2477 -OEChem-10051719163D 59 62 0 0 0 0 0 0 0999 V2000 3.4964 1.8204 1.1085 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8622 -2.1009 -1.3970 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6732 -0.0817 -0.2355 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5240 -0.9008 0.0122 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2619 -0.0902 0.0867 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9627 1.3323 -0.7254 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4998 -0.5443 0.6878 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4504 -0.1000 0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7803 0.7141 -1.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8567 -0.3369 0.7495 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9245 1.6391 -0.6797 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6094 0.9690 0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5741 0.6685 1.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7519 -1.4190 -0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1607 0.8783 0.6699 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3531 -1.2335 -0.6705 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3140 0.1131 -0.7289 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2706 -0.5535 0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1567 -0.3711 -0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1698 -1.0788 0.5348 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8788 0.5231 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4936 -1.6359 0.8339 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2731 0.7275 -0.6226 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9078 -1.5040 0.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6189 0.2437 0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2790 1.6249 -0.7741 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7995 -0.1941 0.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2519 0.8906 -0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.2811 -1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1291 0.0503 -1.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3629 -1.1453 0.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8476 -0.6114 1.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5384 2.6214 -0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6197 1.7993 -1.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6714 0.7858 0.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5450 1.6168 1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9972 1.6548 1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5020 0.1251 2.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6737 -2.0346 0.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3244 -1.9951 -0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2410 -0.2911 -1.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1059 1.1874 -0.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3403 -0.1458 1.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4927 -1.6249 0.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3210 0.7089 -0.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2253 -0.7597 -1.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0876 -0.7013 1.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9249 -2.1481 0.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2140 1.1040 -0.6684 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8391 0.9624 0.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4798 -1.2708 1.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2332 -2.7011 0.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5135 1.7947 -0.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2754 0.4640 -1.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9788 -2.0201 -0.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5874 -2.0114 0.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5385 2.4952 -1.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4905 -0.8310 1.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3009 1.1483 -0.1838 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 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 23 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 24 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 26 28 2 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 M END > DB00490 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QWCRAEMEVRGPNT-UHFFFAOYSA-N/SDF?record_type=3d > O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1 > InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2 > QWCRAEMEVRGPNT-UHFFFAOYSA-N > C21H31N5O2 > 385.5031 > 385.247775261 > 6 > 59 > 0.806844006863914 > 44.02154327353102 > 1 > 0 > 0 > 1 > 8-{4-[4-(pyrimidin-2-yl)piperazin-1-yl]butyl}-8-azaspiro[4.5]decane-7,9-dione > 1.95 > 1.7767331956666652 > -2.82 > 1 > 1 > 4 > 1 > 7.620561412370418 > 69.64000000000001 > 108.89059999999998 > 6 > 1 > 5.88e-01 g/l > tetrahydrofolic acid > 0 $$$$