5082818 -OEChem-02082021413D 49 50 0 0 0 0 0 0 0999 V2000 -4.3418 1.2211 1.7465 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9414 -2.1850 -0.5397 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2762 1.1248 0.2176 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2250 -1.4085 1.7142 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3898 2.3122 0.9472 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9758 -2.8624 0.3755 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0134 -2.0156 -0.4121 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7034 2.9124 0.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 2.1163 -0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8937 0.5416 -0.8429 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8017 -0.5722 -0.5348 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6059 2.1724 -1.6547 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5146 1.1497 -2.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2015 -2.0786 1.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0653 -3.0752 1.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1438 2.7310 2.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5333 2.6752 -0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2299 -1.3017 -0.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1145 -2.0269 0.6582 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6277 0.1089 -0.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6526 -0.4858 0.5331 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0061 -1.4123 -1.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8514 0.2196 0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2051 -0.7071 -1.7742 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9191 0.8463 -0.8754 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6313 3.9607 0.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2887 2.9145 1.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3059 -0.4272 0.4265 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5875 -0.6238 -1.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0982 2.8634 -2.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8498 0.8904 -3.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9809 -2.2712 1.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8101 -1.0738 1.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6853 -3.0037 2.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4194 -4.1022 1.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2665 3.8183 2.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1165 2.2622 2.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5157 2.4074 3.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5287 2.2628 0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6397 3.7609 -0.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2155 2.2587 -1.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0072 -3.3315 -0.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7713 -2.5878 -1.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0933 -0.3588 1.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6879 -2.0443 -2.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7967 -0.8058 -2.6805 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3947 0.6437 -1.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7537 1.9273 -0.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6279 0.5436 -0.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 19 2 0 0 0 0 5 8 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 15 1 0 0 0 0 6 19 1 0 0 0 0 6 42 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 12 2 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 21 23 1 0 0 0 0 21 44 1 0 0 0 0 22 24 2 0 0 0 0 22 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 M END > DB08027 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WEYNBWVKOYCCQT-UHFFFAOYSA-N/SDF?record_type=3d > CN(C)CC1=CC=C(CSCCNC(=O)NC2=CC=C(C)C(Cl)=C2)O1 > InChI=1S/C18H24ClN3O2S/c1-13-4-5-14(10-17(13)19)21-18(23)20-8-9-25-12-16-7-6-15(24-16)11-22(2)3/h4-7,10H,8-9,11-12H2,1-3H3,(H2,20,21,23) > WEYNBWVKOYCCQT-UHFFFAOYSA-N > C18H24ClN3O2S > 381.92 > 381.127775424 > 2 > 49 > 0.8621351123620471 > 42.25309109195442 > 1 > 2 > 0 > 1 > 1-(3-chloro-4-methylphenyl)-3-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}urea > 3.48 > 3.397354142666667 > -4.23 > 0 > 1 > 2 > 1 > 13.64663996756347 > 7.796121872782454 > 57.510000000000005 > 107.09319999999998 > 8 > 1 > 2.23e-02 g/l > (2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-(hydroxymethyl)-N-methyl-2-phenyl-5H-pyrrole-1-carboxamide > 0 $$$$