4257 -OEChem-12141917013D 69 74 0 1 0 0 0 0 0999 V2000 -0.5064 -4.4800 1.9375 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6249 3.3418 -0.2586 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4264 -0.0181 0.2129 N 0 0 2 0 0 0 0 0 0 0 0 0 5.3466 1.8260 -0.6870 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3832 1.3657 0.0999 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8195 -0.0411 0.6830 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2940 0.9030 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4807 0.4074 -0.7016 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5070 1.0444 1.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3566 0.5362 -1.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2247 -1.4566 0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0623 2.2024 -0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8188 -0.1316 -0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2226 1.8685 1.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1010 1.4136 -1.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5219 -2.1405 0.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7520 -1.6612 -0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8605 2.1318 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6707 2.0504 1.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0486 0.6322 1.7406 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2457 -1.2628 0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0831 0.5108 0.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1714 -1.5964 -1.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7541 0.2576 -0.8865 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7070 -0.6551 -2.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2198 -0.5639 -2.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7175 -2.1843 1.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7638 1.3353 1.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5852 -2.8094 -1.5212 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0486 0.7940 -1.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1387 -3.3876 0.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0315 1.8717 1.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0716 -3.7001 -0.5828 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6791 1.5958 -0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2856 0.0797 -1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1325 1.5055 2.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2268 0.0505 1.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0272 -0.5068 -1.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8747 0.6193 -2.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9648 -1.8009 -0.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4157 -1.7600 0.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0656 0.2737 0.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6234 0.1803 -0.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7225 1.7851 2.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4650 2.9284 1.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3658 2.4440 -1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4546 1.0319 -1.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0465 2.4780 -1.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4221 -3.2271 0.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6783 -1.9346 1.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6649 -2.0558 0.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7058 -2.0651 -1.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6453 3.1890 -0.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4736 1.7842 -0.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1553 2.5495 2.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5618 2.6694 1.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5858 0.6276 2.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1062 0.1174 1.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4605 -1.0378 -3.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2267 0.3231 -2.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6668 -1.5655 -1.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5750 -0.1089 -2.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.9767 2.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3460 1.5631 2.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5257 -3.0671 -2.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5742 0.5877 -2.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5107 2.4899 1.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6239 -4.6306 -0.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6682 1.9979 -0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 12 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 4 48 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 18 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 35 1 0 0 0 0 9 14 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 15 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 16 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 13 17 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 19 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 20 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 23 2 0 0 0 0 21 27 1 0 0 0 0 22 24 1 0 0 0 0 22 28 2 0 0 0 0 23 25 1 0 0 0 0 23 29 1 0 0 0 0 24 26 1 0 0 0 0 24 30 2 0 0 0 0 25 26 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 31 2 0 0 0 0 27 63 1 0 0 0 0 28 32 1 0 0 0 0 28 64 1 0 0 0 0 29 33 2 0 0 0 0 29 65 1 0 0 0 0 30 34 1 0 0 0 0 30 66 1 0 0 0 0 31 33 1 0 0 0 0 32 34 2 0 0 0 0 32 67 1 0 0 0 0 33 68 1 0 0 0 0 34 69 1 0 0 0 0 M END > DB13676 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PXUIZULXJVRBPC-UHFFFAOYSA-N/SDF?record_type=3d > ClC1=CC2=C(CCC3=CC=CC=C3N2CCCN2CCC3(CC2)N2CCCCC2NC3=O)C=C1 > InChI=1S/C28H35ClN4O/c29-23-12-11-22-10-9-21-6-1-2-7-24(21)32(25(22)20-23)16-5-15-31-18-13-28(14-19-31)27(34)30-26-8-3-4-17-33(26)28/h1-2,6-7,11-12,20,26H,3-5,8-10,13-19H2,(H,30,34) > PXUIZULXJVRBPC-UHFFFAOYSA-N > C28H35ClN4O > 479.07 > 478.2499395 > 4 > 69 > 0.9783246727347105 > 53.78507188452412 > 1 > 1 > 0 > 0 > 1'-(3-{14-chloro-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl}propyl)-hexahydro-1H-spiro[imidazo[1,2-a]pyridine-3,4'-piperidin]-2-one > 4.68 > 4.808301299666666 > -4.43 > 0 > 1 > 6 > 1 > 11.702251242685126 > 8.648575951938234 > 38.82 > 138.72579999999994 > 4 > 1 > 1.79e-02 g/l > niridazole > 1 $$$$