448317 -OEChem-10051719503D 60 63 0 0 0 0 0 0 0999 V2000 -4.4211 0.6255 -1.9019 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0794 2.4704 0.7400 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4268 1.0747 1.1256 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9782 3.0128 -0.6583 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.0297 2.7794 -1.4038 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4352 -0.6863 0.0413 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8340 0.7731 -0.2385 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2871 -2.6152 0.9110 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9443 2.2957 -1.0073 N 0 3 0 0 0 0 0 0 0 0 0 0 5.7022 -1.4103 -0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5363 0.6600 0.6275 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7170 -0.5406 -0.8738 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5677 1.4928 -0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2539 -1.4039 0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0132 1.3518 0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0351 -0.8648 -0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8533 -1.5661 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2700 0.5328 0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4065 -1.0238 -0.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8870 -2.7913 0.6787 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1182 -3.2678 1.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5881 0.3575 -0.5085 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4405 -1.8829 -0.8101 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8033 0.8796 -0.9518 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8371 0.0205 -1.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6557 -1.3608 -1.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5191 -0.0793 -0.6835 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3923 0.2250 0.6731 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5217 -0.9527 -1.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2653 -0.3424 1.6015 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3948 -1.5200 -0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2666 -1.2148 1.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7271 1.8305 2.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9714 3.1411 2.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5452 -2.3314 -0.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0956 -1.6900 0.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8329 0.5648 1.6798 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5797 1.1940 0.6063 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6748 -1.0613 -0.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3846 -0.3676 -1.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7052 2.4578 0.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2208 1.6943 -1.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0550 0.0705 -0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1814 -0.4022 0.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1200 1.0923 0.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4647 0.3309 -0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -3.3758 0.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1984 -4.2150 1.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2033 1.0278 -0.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3343 -2.9642 -0.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4390 -2.0537 -1.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6383 -1.2051 -2.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1854 -0.1620 2.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1730 -2.2010 -0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9419 -1.6629 1.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4188 1.2633 3.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7948 2.0742 2.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2573 3.7167 1.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8935 2.9616 2.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1697 3.7434 3.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 27 1 0 0 0 0 2 15 2 0 0 0 0 3 28 1 0 0 0 0 3 33 1 0 0 0 0 4 9 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 8 14 2 0 0 0 0 8 21 1 0 0 0 0 9 24 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 22 24 1 0 0 0 0 22 49 1 0 0 0 0 23 26 2 0 0 0 0 23 50 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 2 0 0 0 0 29 31 1 0 0 0 0 29 52 1 0 0 0 0 30 32 1 0 0 0 0 30 53 1 0 0 0 0 31 32 2 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 33 34 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 M CHG 2 4 -1 9 1 M END > DB02177 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GKGJFUXSTSUKPB-UHFFFAOYSA-N/SDF?record_type=3d > CCOC1=CC=CC=C1SC1=C(C=C(C=C1)C1=CC(=NC=C1)N1CCN(CC1)C(C)=O)N(=O)=O > InChI=1S/C25H26N4O4S/c1-3-33-22-6-4-5-7-24(22)34-23-9-8-19(16-21(23)29(31)32)20-10-11-26-25(17-20)28-14-12-27(13-15-28)18(2)30/h4-11,16-17H,3,12-15H2,1-2H3 > GKGJFUXSTSUKPB-UHFFFAOYSA-N > C25H26N4O4S > 478.563 > 478.16747603 > 6 > 60 > 0.15457821508873676 > 51.08522613540689 > 1 > 0 > 0 > 0 > 1-[4-(4-{4-[(2-ethoxyphenyl)sulfanyl]-3-nitrophenyl}pyridin-2-yl)piperazin-1-yl]ethan-1-one > 5.07 > 4.507184398333335 > -5.01 > 1 > 0 > 4 > 0 > 6.262074850767742 > 91.49 > 135.32129999999998 > 7 > 1 > 4.68e-03 g/l > biotin > 0 $$$$