12598 -OEChem-10061700173D 60 63 0 0 0 0 0 0 0999 V2000 -0.1808 -3.1875 -1.1661 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.9837 0.2067 -0.7399 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5573 1.4061 -0.6683 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3110 2.2757 -0.5275 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1085 -0.5908 0.5418 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5487 0.9601 -1.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9122 2.7329 -0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2160 1.4173 -1.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9560 0.9498 -1.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3189 2.7221 0.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1434 1.7455 -0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1041 0.7922 0.9881 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6516 2.2631 0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3566 -0.8990 -0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9243 -1.5268 0.8018 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5215 -2.0619 -0.8346 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9854 -2.7519 0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4948 -0.0833 0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9125 -1.2964 1.7839 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7282 -0.3934 -0.4534 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7635 -2.3664 -1.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0078 -3.6798 0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8618 -1.5345 -1.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9236 -2.2241 2.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8743 0.4753 -0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9732 -3.4157 1.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7254 1.7425 0.6269 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0254 2.5329 0.7763 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8215 3.7894 1.6068 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5344 1.6046 -2.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3103 -0.0583 -1.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2394 3.0444 0.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8567 3.4932 -0.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9937 0.4397 -1.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1510 2.1476 -2.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6665 0.6560 -1.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0095 0.1906 -0.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3319 2.0762 1.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5595 3.7394 0.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8179 1.7526 -0.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2461 2.7734 0.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0347 0.9684 1.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6610 1.0958 1.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9298 3.2647 0.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3940 1.9731 -0.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7300 1.5715 0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4212 0.7995 0.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9142 -0.4242 2.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8882 -3.2584 -2.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0623 -4.6213 -0.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8068 -1.8021 -1.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6621 -2.0168 2.8176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7560 -4.1401 1.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9713 2.3866 0.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3846 1.4427 1.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7911 1.9052 1.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4083 2.8121 -0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4702 3.5415 2.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7636 4.3383 1.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0870 4.4535 1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 25 2 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 13 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 9 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 10 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 11 1 0 0 0 0 8 34 1 0 0 0 0 8 35 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 12 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 15 19 2 0 0 0 0 16 21 1 0 0 0 0 17 22 2 0 0 0 0 18 20 2 0 0 0 0 18 47 1 0 0 0 0 19 24 1 0 0 0 0 19 48 1 0 0 0 0 20 23 1 0 0 0 0 20 25 1 0 0 0 0 21 23 2 0 0 0 0 21 49 1 0 0 0 0 22 26 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 24 26 2 0 0 0 0 24 52 1 0 0 0 0 25 27 1 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 M END > DB13213 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DVLBYTMYSMAKHP-UHFFFAOYSA-N/SDF?record_type=3d > CCCC(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCN(C)CC2)C=C1 > InChI=1S/C24H31N3OS/c1-3-7-22(28)19-10-11-24-21(18-19)27(20-8-4-5-9-23(20)29-24)13-6-12-26-16-14-25(2)15-17-26/h4-5,8-11,18H,3,6-7,12-17H2,1-2H3 > DVLBYTMYSMAKHP-UHFFFAOYSA-N > C24H31N3OS > 409.59 > 409.218783804 > 4 > 60 > 47.63263244341073 > 1 > 0 > 0 > 1 > 1-{10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazin-2-yl}butan-1-one > 4.34 > 4.480827175666665 > -4.60 > 1 > 4 > 1 > 17.29327777725598 > 7.859010364313108 > 26.79 > 124.63229999999996 > 7 > 1 > 1.03e-02 g/l > butaperazine > 1 $$$$