6450333 -OEChem-10051721583D 81 84 0 0 0 0 0 0 0999 V2000 1.8770 5.2102 -1.0027 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9093 -0.2359 -1.9746 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.5272 0.6229 0.0746 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5970 0.4686 -2.2285 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2948 1.1296 1.7474 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1067 1.5517 1.2242 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3261 0.5962 2.6459 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8090 1.2250 0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5922 1.4584 2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0758 2.0861 0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0890 0.3049 1.7937 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3135 2.3747 1.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1319 1.1284 1.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1690 2.0049 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3848 0.3046 1.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6060 -3.0132 -0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7094 -2.2380 -0.9575 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4628 0.5139 0.6654 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3093 -3.0232 -1.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9944 -2.1993 -0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1981 -3.7718 -0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1040 -1.4555 -0.8639 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1337 -3.7862 -1.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7103 -0.0223 -1.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3862 1.5336 -0.4152 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6489 -0.3709 0.8178 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2508 -4.5129 -0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0238 1.2844 -1.6454 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3753 -0.7541 -0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7340 2.7653 -0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0980 -0.8002 2.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5295 -4.5619 -1.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9642 2.2402 -2.6707 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4993 -1.5836 -0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6863 3.7122 -1.2532 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2215 -1.6197 2.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2964 3.4479 -2.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9182 -2.0153 1.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9571 0.5942 3.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5733 -0.4416 2.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0314 0.2286 -0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0742 1.6889 -0.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3783 2.4565 3.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3441 0.9941 3.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4329 2.0911 -0.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8233 3.1225 0.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1889 -0.5995 1.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0812 -0.0432 2.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0858 3.4477 1.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9227 2.1756 2.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9157 1.4644 0.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2138 1.9749 2.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0946 2.5909 -0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6461 2.2323 -0.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4023 -0.4692 2.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4195 -2.5559 0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9360 -4.0433 -0.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3526 -1.2202 -1.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9088 -2.7052 -1.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9872 -1.9936 -1.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4863 -3.4969 -2.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7945 -1.7323 0.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3309 -3.2231 0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0432 -3.3083 0.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5176 -4.8051 -0.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0339 -1.4668 -0.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3157 -1.9326 -1.8275 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0182 -4.2631 -2.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4460 -2.7531 -1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4489 -4.0058 0.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9356 -5.5358 -0.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3635 3.0793 0.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5886 -0.4954 2.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8870 -3.5526 -1.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3164 -5.0829 -0.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3698 -5.0926 -2.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4411 2.0589 -3.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0649 -1.8989 -1.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5532 -1.9454 3.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2668 4.1748 -3.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7917 -2.6539 1.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 3 14 1 0 0 0 0 3 24 1 0 0 0 0 4 24 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 10 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 13 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 14 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 15 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 15 18 2 0 0 0 0 15 55 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 17 20 1 0 0 0 0 17 58 1 0 0 0 0 17 59 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 19 21 1 0 0 0 0 19 60 1 0 0 0 0 19 61 1 0 0 0 0 20 22 1 0 0 0 0 20 62 1 0 0 0 0 20 63 1 0 0 0 0 21 23 1 0 0 0 0 21 64 1 0 0 0 0 21 65 1 0 0 0 0 22 24 1 0 0 0 0 22 66 1 0 0 0 0 22 67 1 0 0 0 0 23 27 1 0 0 0 0 23 68 1 0 0 0 0 23 69 1 0 0 0 0 25 28 2 0 0 0 0 25 30 1 0 0 0 0 26 29 1 0 0 0 0 26 31 2 0 0 0 0 27 32 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 28 33 1 0 0 0 0 29 34 2 0 0 0 0 30 35 2 0 0 0 0 30 72 1 0 0 0 0 31 36 1 0 0 0 0 31 73 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 32 76 1 0 0 0 0 33 37 2 0 0 0 0 33 77 1 0 0 0 0 34 38 1 0 0 0 0 34 78 1 0 0 0 0 35 37 1 0 0 0 0 36 38 2 0 0 0 0 36 79 1 0 0 0 0 37 80 1 0 0 0 0 38 81 1 0 0 0 0 M END > DBSALT000787 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QRUAPADZILXULG-WKIKZPBSSA-N/SDF?record_type=3d > [H]\C(CCN1CCN(CCOC(=O)CCCCCCCCC)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(Cl)C=C2 > InChI=1S/C32H43ClN2O2S/c1-2-3-4-5-6-7-8-15-32(36)37-24-23-35-21-19-34(20-22-35)18-11-13-27-28-12-9-10-14-30(28)38-31-17-16-26(33)25-29(27)31/h9-10,12-14,16-17,25H,2-8,11,15,18-24H2,1H3/b27-13- > QRUAPADZILXULG-WKIKZPBSSA-N > C32H43ClN2O2S > 555.214 > 554.273377027 > 3 > 81 > 0.858893366272806 > 65.73013031767877 > 0 > 0 > 0 > 0 > 2-(4-{3-[(9Z)-2-chloro-9H-thioxanthen-9-ylidene]propyl}piperazin-1-yl)ethyl decanoate > 7.46 > 8.476625842333334 > -7.21 > 1 > 1 > 4 > 1 > 7.838266026131491 > 32.78 > 172.98569999999998 > 15 > 0 > 3.41e-05 g/l > tetrahydrofolic acid > 0 $$$$