33625 -OEChem-01142023503D 51 54 0 0 0 0 0 0 0999 V2000 4.8058 -1.2843 1.3781 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4670 -2.1764 -0.2606 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0531 -1.1148 -0.1307 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0329 -0.5059 -0.6027 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4300 -2.3788 0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7419 -2.9844 -1.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4246 -2.2222 1.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4567 -2.2365 -1.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1497 -1.5001 0.8884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7097 -1.5061 -0.6428 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6985 -1.4789 0.5233 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9932 -0.8101 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2732 0.5610 0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2048 -0.6707 0.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0680 -1.4534 -0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5752 0.7335 -0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7053 0.6614 0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5658 1.6877 0.7229 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2075 1.9814 -0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1856 2.9423 0.6949 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4862 3.0847 0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4427 1.4129 0.9646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4163 1.1042 -1.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9122 2.6638 0.5637 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8859 2.3550 -1.6015 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6339 3.1348 -0.7193 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2235 -3.0623 0.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4948 -4.0334 -0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4228 -2.9842 -1.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8759 -1.6789 2.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1557 -3.2183 1.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6955 -1.2303 -1.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0184 -2.7745 -2.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4954 -1.5194 1.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3707 -0.4495 0.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5128 -0.4829 -0.9914 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1695 -2.0432 -1.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3203 -0.9245 1.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9066 -2.5007 0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5491 -0.5001 -0.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2497 -2.4902 -0.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9489 -0.6890 -0.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5506 1.5952 1.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2200 2.0933 -0.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6445 3.8149 1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9483 4.0685 0.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6637 1.0630 1.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8681 0.5146 -1.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4939 3.2714 1.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6763 2.7189 -2.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0008 4.1080 -1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 3 14 1 0 0 0 0 3 40 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 4 42 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 27 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 13 1 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 13 18 2 0 0 0 0 14 17 1 0 0 0 0 15 41 1 0 0 0 0 16 19 2 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 20 21 2 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 22 24 1 0 0 0 0 22 47 1 0 0 0 0 23 25 2 0 0 0 0 23 48 1 0 0 0 0 24 26 2 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 M END > DB08950 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JXZZEXZZKAWDSP-UHFFFAOYSA-N/SDF?record_type=3d > O=C(NC1CCN(CCC2=CNC3=C2C=CC=C3)CC1)C1=CC=CC=C1 > InChI=1S/C22H25N3O/c26-22(17-6-2-1-3-7-17)24-19-11-14-25(15-12-19)13-10-18-16-23-21-9-5-4-8-20(18)21/h1-9,16,19,23H,10-15H2,(H,24,26) > JXZZEXZZKAWDSP-UHFFFAOYSA-N > C22H25N3O > 347.4534 > 347.199762437 > 2 > 51 > 0.9900615756097715 > 40.71584182680395 > 1 > 2 > 0 > 1 > N-{1-[2-(1H-indol-3-yl)ethyl]piperidin-4-yl}benzamide > 3.40 > 3.1862646183333334 > -4.60 > 0 > 1 > 4 > 1 > 17.16839778387188 > 15.093245909460482 > 8.998343872968713 > 48.13 > 105.9383 > 5 > 1 > 8.63e-03 g/l > iotroxic acid > 0 $$$$