135565117 -OEChem-05201910283D 63 65 0 1 0 0 0 0 0999 V2000 -4.7986 -4.0750 -0.1481 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.8728 -1.2179 -2.3727 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6279 2.2530 1.7337 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8985 -2.0891 -0.0329 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1184 1.5206 0.3399 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2366 1.5525 -1.7515 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7328 1.3870 0.1886 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4822 -0.5124 0.3207 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9793 -0.2330 0.2091 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3178 0.7618 0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5489 0.8497 1.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1681 -1.5051 0.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9331 -1.6467 -0.6071 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3262 1.3005 -1.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8646 0.3003 -2.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0538 1.0298 1.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6833 -1.2249 0.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1780 0.0976 0.8317 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2627 0.3870 0.8832 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1222 -0.5306 1.7448 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2758 0.0390 3.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1606 -0.8441 4.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5442 2.6243 -0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0404 2.4995 -0.7025 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6457 3.8306 -1.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3666 0.2427 -1.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4042 -0.1400 -0.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4618 -0.7097 -1.8468 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5371 -1.4752 -0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5945 -2.0448 -1.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6322 -2.4276 -0.6157 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6769 -0.8575 1.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7409 0.1363 -0.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3563 0.5236 0.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0318 1.5560 0.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9816 1.8105 0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9056 0.6234 2.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3818 -1.9594 1.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3663 -2.2424 -0.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9792 -1.8895 -0.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3884 -2.5790 -0.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3226 1.6343 -1.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9610 2.1948 -1.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8568 0.7474 -3.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9022 0.0358 -2.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4094 2.7521 2.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6626 -1.5215 1.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0986 -0.6803 1.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2914 0.1401 3.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7057 1.0465 3.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1636 -0.9335 3.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7370 -1.8489 4.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2573 -0.4180 5.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9963 2.6489 -1.3951 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3199 3.5368 0.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5425 2.1852 0.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1839 4.1969 -2.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7148 3.7136 -1.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5229 4.5894 -0.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1298 0.5847 -0.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6503 -0.4165 -2.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3531 -1.7598 0.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8813 -2.7757 -1.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 13 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 46 1 0 0 0 0 4 17 2 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 6 26 1 0 0 0 0 7 19 2 3 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 33 1 0 0 0 0 10 14 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 16 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 17 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 60 1 0 0 0 0 28 30 2 0 0 0 0 28 61 1 0 0 0 0 29 31 2 0 0 0 0 29 62 1 0 0 0 0 30 31 1 0 0 0 0 30 63 1 0 0 0 0 M END > DB14820 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KRQUFUKTQHISJB-UHFFFAOYSA-N/SDF?record_type=3d > CCCC(=NOCC(C)OC1=CC=C(Cl)C=C1)C1=C(O)CC(CC1=O)C1CCCSC1 > InChI=1S/C24H32ClNO4S/c1-3-5-21(26-29-14-16(2)30-20-9-7-19(25)8-10-20)24-22(27)12-18(13-23(24)28)17-6-4-11-31-15-17/h7-10,16-18,27H,3-6,11-15H2,1-2H3 > KRQUFUKTQHISJB-UHFFFAOYSA-N > C24H32ClNO4S > 466.03 > 465.1740574 > 5 > 63 > 51.44022378508408 > 1 > 1 > 0 > 0 > 2-(1-{[2-(4-chlorophenoxy)propoxy]imino}butyl)-3-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one > 5.18 > 5.938864729666667 > -5.68 > 1 > 3 > 0 > 5.238365180458905 > 1.658061285714057 > 68.12 > 127.46819999999998 > 9 > 0 > 9.70e-04 g/l > (2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one > 0 $$$$