60096302 -OEChem-10061700053D 74 77 0 0 0 0 0 0 0999 V2000 -2.5734 -1.2792 0.7094 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5868 0.0190 -1.8142 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3319 -1.8936 -0.5085 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0175 3.1204 -0.5051 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1266 1.1927 0.0593 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3159 -0.4648 1.2722 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8417 1.2266 -0.3591 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0001 2.2327 0.7803 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8323 1.3057 0.7611 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2557 1.6259 0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5661 3.5952 0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5156 2.6493 2.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3009 0.8774 -0.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2708 0.8670 1.9604 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8178 0.4387 0.5395 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8132 2.2730 -1.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2085 0.0105 -0.4728 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1784 0.0000 1.9431 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6472 -0.4283 0.7265 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9368 -0.1015 -0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9324 1.7329 -1.6664 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4942 0.5456 -1.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0871 -1.6710 -0.5685 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9538 -2.6250 -0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2976 -2.1567 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3576 -3.0491 0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1454 -3.9858 -0.6357 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 -2.5458 0.5945 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1661 -4.4099 -0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0853 -4.8781 -0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5821 -1.3958 -0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1928 -1.5352 0.9429 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2526 -0.7463 -1.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1443 -0.3755 0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4740 -1.0252 1.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5336 -0.2362 -1.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5217 0.1744 0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0906 1.7835 -0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2547 3.8391 -0.4467 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9962 5.2934 -0.7784 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7408 3.1828 2.7737 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7015 4.0119 0.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3627 4.3475 0.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2635 3.4888 -0.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3809 3.3205 2.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8322 1.7877 2.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7236 1.2039 -1.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6440 1.1693 2.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3965 -0.0834 1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4184 3.1950 -1.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8469 -0.2762 -1.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7443 -0.3388 2.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3696 -1.0271 0.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3575 2.2458 -2.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7207 -0.8013 -1.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8774 -2.1665 -1.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4474 -1.0958 0.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8380 0.5956 -2.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1149 -4.3666 -0.9458 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3069 -3.3984 0.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5568 -1.8482 1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9827 -5.1171 0.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2345 -5.9376 -0.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7295 -2.0197 1.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7823 -0.6367 -2.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9138 -1.1306 2.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0381 0.2577 -1.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0312 -1.3174 1.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2499 -0.1310 1.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6761 3.7587 0.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9584 3.4137 -1.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9227 5.8733 -0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2797 5.7279 -0.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5573 5.3887 -1.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 23 1 0 0 0 0 2 22 1 0 0 0 0 2 58 1 0 0 0 0 3 28 1 0 0 0 0 3 31 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 5 38 2 0 0 0 0 6 37 1 0 0 0 0 6 68 1 0 0 0 0 6 69 1 0 0 0 0 7 37 2 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 41 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 17 1 0 0 0 0 13 47 1 0 0 0 0 14 18 2 0 0 0 0 14 48 1 0 0 0 0 15 20 1 0 0 0 0 15 49 1 0 0 0 0 16 21 2 0 0 0 0 16 50 1 0 0 0 0 17 19 2 0 0 0 0 17 51 1 0 0 0 0 18 19 1 0 0 0 0 18 52 1 0 0 0 0 20 22 2 0 0 0 0 20 53 1 0 0 0 0 21 22 1 0 0 0 0 21 54 1 0 0 0 0 23 24 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 24 27 2 0 0 0 0 25 26 2 0 0 0 0 25 57 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 30 2 0 0 0 0 29 62 1 0 0 0 0 30 63 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 35 1 0 0 0 0 32 64 1 0 0 0 0 33 36 2 0 0 0 0 33 65 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 35 66 1 0 0 0 0 36 67 1 0 0 0 0 39 40 1 0 0 0 0 39 70 1 0 0 0 0 39 71 1 0 0 0 0 40 72 1 0 0 0 0 40 73 1 0 0 0 0 40 74 1 0 0 0 0 M END > DB06248 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SBVYURPQULDJTI-UHFFFAOYSA-N/SDF?record_type=3d > CCOC(=O)NC(=N)C1=CC=C(OCC2=CC=CC(COC3=CC=C(C=C3)C(C)(C)C3=CC=C(O)C=C3)=C2)C=C1 > InChI=1S/C33H34N2O5/c1-4-38-32(37)35-31(34)25-8-16-29(17-9-25)39-21-23-6-5-7-24(20-23)22-40-30-18-12-27(13-19-30)33(2,3)26-10-14-28(36)15-11-26/h5-20,36H,4,21-22H2,1-3H3,(H2,34,35,37) > SBVYURPQULDJTI-UHFFFAOYSA-N > C33H34N2O5 > 538.644 > 538.246772203 > 5 > 74 > 60.934345197831504 > 0 > 3 > 0 > 0 > ethyl N-(4-{[3-({4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy}methyl)phenyl]methoxy}benzenecarboximidoyl)carbamate > 6.70 > 7.310153645000001 > -6.72 > 1 > 4 > 0 > 10.085371946237569 > 8.157801254299997 > 2.616757312845728 > 100.87 > 176.9343 > 11 > 0 > 1.01e-04 g/l > amelubant > 0 $$$$