5074 -OEChem-10051722513D 59 63 0 0 0 0 0 0 0999 V2000 -8.5532 0.2979 -1.0241 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7093 -5.3664 -0.1250 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4943 4.1888 -1.5338 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0111 -1.4982 -0.8879 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7407 0.8524 1.0266 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1313 -0.5510 -0.8392 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6807 1.1556 0.7267 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2604 -0.5203 0.7944 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1646 1.8395 0.4143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1419 -0.7288 1.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5838 1.7251 0.9823 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0899 0.3145 0.8517 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0987 1.0131 0.5072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0532 0.0623 1.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2672 0.0121 0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4474 0.2136 0.7157 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6513 -1.4215 0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1263 1.1257 -0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3864 1.0590 1.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8237 -0.7071 -0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3559 -2.0011 1.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9768 1.5624 -1.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2890 -2.1207 -0.9525 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0430 1.6822 0.6677 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9791 0.3663 -0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1017 2.0328 2.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7158 -3.3448 1.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7829 2.6060 -1.9517 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6489 -3.4645 -1.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8489 2.7259 0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7129 -1.2701 -1.8607 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3623 -4.0765 -0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7190 3.1878 -1.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9906 -0.9519 -2.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2597 -0.7613 -0.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8783 -1.2647 1.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1916 1.7192 -0.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2022 2.8525 0.6212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4337 -1.7637 1.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0976 -0.6299 2.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5671 1.9851 2.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1979 2.4883 0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1261 0.8386 -0.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4305 2.0461 0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0155 0.2364 2.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7805 -0.9899 1.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6356 -1.4410 2.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2501 1.1175 -2.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7323 -1.6545 -1.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1522 1.3309 1.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0419 2.1323 2.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6316 1.7257 3.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4534 3.0331 2.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2713 -3.8216 1.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6819 2.9660 -2.9713 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3737 -4.0345 -1.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5779 3.1790 0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1413 -2.0159 -2.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6173 -1.4015 -2.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 34 1 0 0 0 0 2 32 1 0 0 0 0 3 33 1 0 0 0 0 4 20 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 6 20 1 0 0 0 0 6 25 1 0 0 0 0 6 31 1 0 0 0 0 7 19 1 0 0 0 0 7 25 2 0 0 0 0 8 10 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 11 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 12 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 15 2 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 16 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 17 23 1 0 0 0 0 18 22 2 0 0 0 0 18 24 1 0 0 0 0 19 26 1 0 0 0 0 21 27 1 0 0 0 0 21 47 1 0 0 0 0 22 28 1 0 0 0 0 22 48 1 0 0 0 0 23 29 2 0 0 0 0 23 49 1 0 0 0 0 24 30 2 0 0 0 0 24 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 32 2 0 0 0 0 27 54 1 0 0 0 0 28 33 2 0 0 0 0 28 55 1 0 0 0 0 29 32 1 0 0 0 0 29 56 1 0 0 0 0 30 33 1 0 0 0 0 30 57 1 0 0 0 0 31 34 2 0 0 0 0 31 58 1 0 0 0 0 34 59 1 0 0 0 0 M END > DB12693 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JUQLTPCYUFPYKE-UHFFFAOYSA-N/SDF?record_type=3d > CC1=C(CCN2CCC(CC2)=C(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)C(=O)N2C=CSC2=N1 > InChI=1S/C27H25F2N3OS/c1-18-24(26(33)32-16-17-34-27(32)30-18)12-15-31-13-10-21(11-14-31)25(19-2-6-22(28)7-3-19)20-4-8-23(29)9-5-20/h2-9,16-17H,10-15H2,1H3 > JUQLTPCYUFPYKE-UHFFFAOYSA-N > C27H25F2N3OS > 477.57 > 477.168639937 > 3 > 59 > 50.47276241449609 > 1 > 0 > 0 > 0 > 6-(2-{4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl}ethyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one > 5.02 > 5.312954399666667 > -4.69 > 0 > 5 > 1 > 8.001738411241096 > 35.91 > 144.47009999999997 > 5 > 0 > 9.81e-03 g/l > ritanserin > 1 $$$$