4369497 -OEChem-10051721003D 52 55 0 0 0 0 0 0 0999 V2000 5.4656 2.2501 0.5397 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2771 -1.4758 0.2923 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4123 2.8620 1.3372 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8490 2.3258 0.9891 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0627 -3.4144 -0.3210 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0170 -1.5546 0.2035 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7647 0.4125 -0.3889 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3879 1.2589 0.9859 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0440 0.5746 0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4088 2.9699 -1.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3834 -1.1606 0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7090 0.1747 0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0424 -0.3638 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3708 -2.1022 -0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7058 -1.7023 -0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7533 4.4421 -1.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5900 -0.9387 0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8897 -0.8302 0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2194 -0.5357 0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9508 -0.4277 0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6261 -0.0380 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8785 -2.2291 0.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5930 0.6055 -0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2393 -1.7181 0.6239 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0261 0.5063 -0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2031 -2.6187 0.8704 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7976 -3.8177 -1.6628 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6117 0.5897 -1.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6397 1.5095 -1.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3906 2.1416 0.7786 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0426 2.3041 -0.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1197 2.4270 -1.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3980 2.8245 -1.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9482 0.9136 0.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0876 -0.0731 -0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4889 -2.4275 -0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7097 4.8655 -2.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0545 4.9983 -0.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7617 4.6047 -0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9098 -2.5513 0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4135 0.9717 -0.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0984 -2.9582 0.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0241 1.5512 -0.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2665 -2.0375 0.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4281 -3.6233 1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6837 -3.6707 -2.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9503 -3.2611 -2.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5465 -4.8819 -1.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2916 -0.0340 -2.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1262 1.6070 -2.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6672 2.7371 1.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8418 3.0276 -0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 5 14 1 0 0 0 0 5 27 1 0 0 0 0 6 11 1 0 0 0 0 6 18 1 0 0 0 0 6 40 1 0 0 0 0 7 18 2 0 0 0 0 7 23 1 0 0 0 0 8 25 1 0 0 0 0 8 30 2 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 16 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 12 34 1 0 0 0 0 13 15 2 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 17 22 2 0 0 0 0 19 23 2 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 21 41 1 0 0 0 0 22 26 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 26 2 0 0 0 0 24 44 1 0 0 0 0 25 28 2 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 29 31 2 0 0 0 0 29 50 1 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 M END > DB07334 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HTIZPBXCJPQDEM-UHFFFAOYSA-N/SDF?record_type=3d > CCS(=O)(=O)C1=CC=C(OC)C(NC2=NC=C(O2)C2=CC=CC(=C2)C2=CC=CC=N2)=C1 > InChI=1S/C23H21N3O4S/c1-3-31(27,28)18-10-11-21(29-2)20(14-18)26-23-25-15-22(30-23)17-8-6-7-16(13-17)19-9-4-5-12-24-19/h4-15H,3H2,1-2H3,(H,25,26) > HTIZPBXCJPQDEM-UHFFFAOYSA-N > C23H21N3O4S > 435.496 > 435.125276865 > 6 > 52 > 0.002367692275097656 > 45.21329446472618 > 1 > 1 > 0 > 1 > N-[5-(ethanesulfonyl)-2-methoxyphenyl]-5-[3-(pyridin-2-yl)phenyl]-1,3-oxazol-2-amine > 3.89 > 3.613577176333334 > -4.21 > 1 > 0 > 4 > 0 > 16.719432061533695 > 14.086450999672314 > 4.375369953177657 > 94.32000000000001 > 117.48030000000001 > 7 > 1 > 2.69e-02 g/l > biotin > 0 $$$$