117072582 -OEChem-10051722043D 51 53 0 1 0 0 0 0 0999 V2000 4.4523 -1.0335 1.5133 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3094 2.3465 0.2726 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9496 -2.2775 0.5739 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8503 1.1289 -0.3342 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1214 -0.2741 0.0979 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0242 0.6427 -0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2492 0.3236 -1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0856 0.6184 1.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9764 1.2272 -1.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1353 1.5113 0.8913 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0420 1.9586 -0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1551 1.5268 0.4514 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4692 0.2879 0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9505 -1.6892 0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5579 0.0866 0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1547 -2.5041 -0.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3045 0.0478 1.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9213 1.0645 -0.9434 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0256 -0.4994 -0.9335 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7629 -3.8457 -0.9068 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5920 0.5842 1.2387 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2086 1.6010 -0.9192 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0439 1.3609 0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3005 -1.8862 -0.7567 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0328 -2.3073 0.5272 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4137 1.6665 -0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8987 0.4446 -2.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0838 -0.7221 -1.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2721 -0.3933 1.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6224 0.9538 2.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7732 1.4079 1.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8155 2.5609 0.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6545 2.2643 -1.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5224 0.9113 -2.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4245 1.8716 -1.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8217 3.0270 -0.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8434 1.6861 1.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7145 -1.9591 -1.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8109 -2.6732 0.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9622 -0.5475 2.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2885 1.2541 -1.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9614 2.0905 0.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1684 0.0353 -1.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2620 -4.4779 -0.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0778 -3.7104 -1.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6499 -4.3780 -1.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2416 0.3989 2.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5615 2.2039 -1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0463 1.7785 0.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6761 -2.5415 -1.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1503 -3.3020 0.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 25 1 0 0 0 0 2 12 1 0 0 0 0 2 42 1 0 0 0 0 3 14 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 15 1 0 0 0 0 12 37 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 21 1 0 0 0 0 17 40 1 0 0 0 0 18 22 2 0 0 0 0 18 41 1 0 0 0 0 19 24 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 23 2 0 0 0 0 21 47 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 24 25 2 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 M END > DB09170 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GLAAETOTOUGGSB-UHFFFAOYSA-N/SDF?record_type=3d > CCC(=O)N(C1CCN(CC(O)C2=CC=CS2)CC1)C1=CC=CC=C1 > InChI=1S/C20H26N2O2S/c1-2-20(24)22(16-7-4-3-5-8-16)17-10-12-21(13-11-17)15-18(23)19-9-6-14-25-19/h3-9,14,17-18,23H,2,10-13,15H2,1H3 > GLAAETOTOUGGSB-UHFFFAOYSA-N > C20H26N2O2S > 358.5 > 358.171499259 > 3 > 51 > 40.590576609078326 > 1 > 1 > 0 > 1 > N-{1-[2-hydroxy-2-(thiophen-2-yl)ethyl]piperidin-4-yl}-N-phenylpropanamide > 2.57 > 2.809383774333332 > -4.04 > 1 > 3 > 1 > 13.6894975497454 > 8.160812300488477 > 43.78 > 101.57990000000001 > 6 > 1 > 3.26e-02 g/l > betahydroxythiofentanyl > 0 $$$$