3389 -OEChem-10051721423D 76 79 0 0 0 0 0 0 0999 V2000 6.7990 1.9790 -1.0673 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7941 4.4239 0.6718 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1481 2.5474 -0.2029 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7914 2.6115 1.8733 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.3279 -1.3127 -0.4601 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3902 -0.8000 1.5222 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0139 -2.5011 0.2613 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8605 -2.4907 -0.0499 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6934 -0.1936 -0.3521 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1561 -1.6819 1.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2920 -3.6958 -0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1385 -1.2953 0.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0031 -3.3094 -0.9159 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2467 -2.8714 0.9535 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2711 -1.7327 0.9476 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0943 -2.1213 -0.7406 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6712 -1.2441 -0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1546 -1.6777 0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2443 1.1487 -0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0485 -0.6055 -0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1125 2.2232 -0.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0955 0.2951 -0.5662 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9284 1.4740 0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4144 -1.9156 0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4891 2.7975 0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3842 -0.8867 0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6639 3.5529 -0.4562 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5344 -0.5075 -0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7322 0.0679 0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4381 -0.1168 -0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8896 0.4375 -0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3569 3.8380 -0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7506 -2.3183 0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0830 0.9836 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7633 -1.4188 -0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0850 3.0901 0.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2493 1.3264 -0.9221 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4255 1.9000 -0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6644 -0.7567 1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0915 -2.2179 2.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0618 -4.3584 0.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9157 -4.2638 -0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9017 -0.6348 -0.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7386 -0.7143 1.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5269 -4.2321 -1.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7638 -2.7757 -1.8457 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7211 -3.7210 0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0518 -3.2029 1.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8915 -0.9068 1.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1391 -2.0807 1.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9278 -1.3492 -1.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5024 -2.9851 -1.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0317 -2.0856 -1.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7977 -0.8905 -1.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8276 -0.8081 0.8331 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3901 -2.4963 0.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1969 0.7078 0.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6845 -2.6873 0.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1690 0.2354 -1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8418 -1.4062 -1.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3307 4.3827 -0.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0787 -0.6634 0.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4164 0.9555 0.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2468 0.5748 -0.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5509 1.1864 -1.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1979 -0.4486 -1.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0385 4.8746 -0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9942 -3.3381 0.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4086 0.2415 0.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7770 1.8791 0.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8027 -1.7276 -0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5747 0.4280 -1.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9257 2.0551 -1.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1411 2.8194 0.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7940 1.1838 0.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2484 2.1370 -0.8298 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 36 1 0 0 0 0 3 36 1 0 0 0 0 4 36 1 0 0 0 0 5 18 1 0 0 0 0 5 26 1 0 0 0 0 6 26 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 12 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 13 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 15 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 17 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 18 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 21 2 0 0 0 0 19 23 1 0 0 0 0 20 22 1 0 0 0 0 20 24 2 0 0 0 0 21 27 1 0 0 0 0 22 30 2 0 0 0 0 23 25 2 0 0 0 0 23 57 1 0 0 0 0 24 33 1 0 0 0 0 24 58 1 0 0 0 0 25 32 1 0 0 0 0 25 36 1 0 0 0 0 26 28 1 0 0 0 0 27 32 2 0 0 0 0 27 61 1 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 31 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 30 35 1 0 0 0 0 30 64 1 0 0 0 0 31 34 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 32 67 1 0 0 0 0 33 35 2 0 0 0 0 33 68 1 0 0 0 0 34 37 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 35 71 1 0 0 0 0 37 38 1 0 0 0 0 37 72 1 0 0 0 0 37 73 1 0 0 0 0 38 74 1 0 0 0 0 38 75 1 0 0 0 0 38 76 1 0 0 0 0 M END > DBSALT000777 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LRWSFOSWNAQHHW-UHFFFAOYSA-N/SDF?record_type=3d > CCCCCCC(=O)OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1 > InChI=1S/C29H38F3N3O2S/c1-2-3-4-5-11-28(36)37-21-20-34-18-16-33(17-19-34)14-8-15-35-24-9-6-7-10-26(24)38-27-13-12-23(22-25(27)35)29(30,31)32/h6-7,9-10,12-13,22H,2-5,8,11,14-21H2,1H3 > LRWSFOSWNAQHHW-UHFFFAOYSA-N > C29H38F3N3O2S > 549.691 > 549.26368278 > 4 > 76 > 0.6941000563666617 > 59.85312905434762 > 0 > 0 > 0 > 0 > 2-(4-{3-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propyl}piperazin-1-yl)ethyl heptanoate > 6.40 > 6.885757531999997 > -5.86 > 1 > 1 > 4 > 1 > 7.47972756538218 > 36.019999999999996 > 149.44999999999996 > 14 > 0 > 7.53e-04 g/l > biotin > 0 $$$$