72098 -OEChem-10051722573D 58 63 0 0 0 0 0 0 0999 V2000 -3.8700 1.7693 1.9098 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7171 -0.5523 -2.3098 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3850 1.3023 2.4223 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8641 2.3651 0.8442 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6422 -2.0986 -0.3944 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2044 -2.0877 -0.8997 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1600 -0.0584 -0.5102 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9776 -0.9311 -0.9865 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9256 -3.3304 -0.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5115 -0.8557 -0.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4599 -3.2543 -0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0391 -2.1712 -0.8183 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6017 -2.0153 -0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8150 -0.9489 -0.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1981 -0.8249 -1.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6650 -0.4522 0.8851 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6710 -0.3395 -1.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0410 -0.6116 0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3331 1.3508 -0.7949 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3965 0.6695 1.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4461 0.1172 1.6194 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6731 2.2707 0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4006 0.7953 -0.9668 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2411 1.2765 0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5805 -1.9001 0.3141 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1703 1.8530 -2.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3052 -0.4578 2.5694 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8147 3.6376 -0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3176 2.3752 2.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4423 -2.4656 1.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3199 3.2135 -2.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7971 -1.7474 2.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6374 4.1069 -1.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0271 -0.9690 -2.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4449 0.0096 -0.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3920 -4.1870 -0.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9754 -3.5177 -1.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4703 -0.6879 0.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1011 0.0449 -1.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0455 -4.1726 -0.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4058 -3.2203 0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1024 -2.3142 -1.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5275 -3.0381 -0.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1349 -2.9155 -0.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6816 -1.9050 0.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0158 -0.9194 1.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7800 -0.7386 -2.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0669 1.2765 -1.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3569 -2.4790 -0.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9761 1.2027 -2.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6065 0.0958 3.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0629 4.3519 0.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1421 2.2932 2.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8041 3.3299 2.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8395 -3.4637 1.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1968 3.5690 -3.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4657 -2.1834 3.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7525 5.1640 -1.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 15 2 0 0 0 0 3 20 1 0 0 0 0 3 29 1 0 0 0 0 4 24 1 0 0 0 0 4 29 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 7 15 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 11 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 14 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 15 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 16 20 1 0 0 0 0 16 46 1 0 0 0 0 17 23 2 0 0 0 0 17 47 1 0 0 0 0 18 21 1 0 0 0 0 18 25 2 0 0 0 0 19 22 1 0 0 0 0 19 26 2 0 0 0 0 20 24 2 0 0 0 0 21 27 2 0 0 0 0 22 28 2 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 25 30 1 0 0 0 0 25 49 1 0 0 0 0 26 31 1 0 0 0 0 26 50 1 0 0 0 0 27 32 1 0 0 0 0 27 51 1 0 0 0 0 28 33 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 32 2 0 0 0 0 30 55 1 0 0 0 0 31 33 2 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 M END > DB13042 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UBAJTZKNDCEGKL-UHFFFAOYSA-N/SDF?record_type=3d > O=C(CN1CCN(CC2=CC3=C(OCO3)C=C2)CC1)N1C2=CC=CC=C2SC2=CC=CC=C12 > InChI=1S/C26H25N3O3S/c30-26(29-20-5-1-3-7-24(20)33-25-8-4-2-6-21(25)29)17-28-13-11-27(12-14-28)16-19-9-10-22-23(15-19)32-18-31-22/h1-10,15H,11-14,16-18H2 > UBAJTZKNDCEGKL-UHFFFAOYSA-N > C26H25N3O3S > 459.56 > 459.161662851 > 5 > 58 > 49.486694079402625 > 1 > 0 > 0 > 0 > 2-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}-1-(10H-phenothiazin-10-yl)ethan-1-one > 3.55 > 4.034809000666666 > -4.25 > 0 > 6 > 0 > 16.180473541432402 > 6.637354496857227 > 45.25 > 130.29919999999998 > 4 > 1 > 2.59e-02 g/l > fenoverine > 0 $$$$