4640 -OEChem-10061700213D 57 60 0 0 0 0 0 0 0999 V2000 -3.9882 3.0089 0.2696 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4149 1.8491 -0.3794 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5975 -1.2556 -0.1884 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1949 -0.0711 -0.0919 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1131 -2.4550 -0.1701 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8433 -0.0700 0.6415 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4351 -1.2043 -1.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1834 -1.3443 -0.5503 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3097 0.0044 1.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9208 -1.1689 -1.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6956 -1.4931 0.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1508 -1.6100 0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0510 -0.5324 0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5095 0.3992 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8116 -2.7773 0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2880 -1.0909 -0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9514 0.8672 0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3598 -4.1817 0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2084 0.3576 1.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1743 0.9278 -1.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4350 -0.3167 -0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0905 1.6543 0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3122 1.0694 -0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5191 0.8256 1.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4850 1.3957 -1.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1573 1.3446 0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6535 3.7431 -0.9054 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2225 2.1246 0.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2733 -0.0890 1.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5699 0.8473 0.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1860 -0.3247 -2.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2570 -2.0916 -2.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1317 -0.4670 -1.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0275 -2.2199 -1.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4589 0.9492 1.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5334 -0.8184 1.7655 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2191 -2.1190 -0.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4973 -1.0647 -1.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6084 -0.6376 1.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3823 -2.3736 1.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8437 -3.1185 -0.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0030 1.3331 0.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4754 -4.3030 -0.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0992 -4.4984 1.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1328 -4.8601 -0.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3841 -0.7773 -0.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7486 -0.0516 2.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6660 0.9897 -2.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0440 0.7834 2.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9812 1.8024 -1.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1778 1.7089 0.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6171 4.8050 -0.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4121 3.5977 -1.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6705 3.4404 -1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0540 2.7613 0.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6447 2.6556 1.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6296 1.1971 1.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 27 1 0 0 0 0 2 23 1 0 0 0 0 2 28 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 41 1 0 0 0 0 6 9 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 10 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 11 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 39 1 0 0 0 0 11 40 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 17 2 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 18 1 0 0 0 0 16 21 2 0 0 0 0 17 22 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 24 1 0 0 0 0 19 47 1 0 0 0 0 20 25 2 0 0 0 0 20 48 1 0 0 0 0 21 23 1 0 0 0 0 21 46 1 0 0 0 0 22 23 2 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 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 M END > DB13403 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XCWPUUGSGHNIDZ-UHFFFAOYSA-N/SDF?record_type=3d > COC1=C(OC)C=C2C(NC(C)=C2CCN2CCN(CC2)C2=CC=CC=C2)=C1 > InChI=1S/C23H29N3O2/c1-17-19(20-15-22(27-2)23(28-3)16-21(20)24-17)9-10-25-11-13-26(14-12-25)18-7-5-4-6-8-18/h4-8,15-16,24H,9-14H2,1-3H3 > XCWPUUGSGHNIDZ-UHFFFAOYSA-N > C23H29N3O2 > 379.504 > 379.225977186 > 4 > 57 > 44.73579748448526 > 1 > 1 > 0 > 1 > 5,6-dimethoxy-2-methyl-3-[2-(4-phenylpiperazin-1-yl)ethyl]-1H-indole > 4.34 > 3.924524360666666 > -4.04 > 1 > 4 > 1 > 17.50787662936742 > 8.507515473642622 > 40.730000000000004 > 115.0669 > 6 > 1 > 3.49e-02 g/l > forit > 0 $$$$