66553195 -OEChem-08102020183D 57 60 0 1 0 0 0 0 0999 V2000 -5.6048 1.9778 -1.1515 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9947 1.8338 -0.6210 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1081 -1.1648 1.0434 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7537 -1.4090 -1.5226 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3788 0.6889 -0.0311 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9072 1.0510 0.5757 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4313 0.5057 -0.0051 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4527 0.9788 1.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8008 1.7382 1.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6231 -0.2974 0.4268 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6850 1.3950 -1.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2268 1.3540 1.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1087 0.0588 0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0007 0.8133 0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1485 1.4020 -1.6812 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4898 -1.0143 -0.2569 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0420 0.3734 -0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2756 -1.8857 0.7988 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3365 -3.2502 0.5388 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8049 -2.7429 -1.7372 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3917 0.3071 -1.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6058 -3.6952 -0.7507 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7825 0.6161 -0.5179 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5429 -0.0616 0.4097 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8174 0.5453 0.6026 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9827 1.6635 -0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9934 -1.7815 1.9889 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1632 1.9948 1.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3926 0.3655 1.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4037 -0.9480 1.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3765 -0.8422 -0.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6819 2.8269 1.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5872 1.3593 2.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3989 2.4303 -1.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0887 1.0791 -2.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8588 1.2296 2.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6811 2.1355 0.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4652 0.2207 -0.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7108 -0.7459 0.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1052 1.8915 0.6852 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1966 0.3299 1.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4840 0.4320 -2.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2777 2.1126 -2.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8961 0.8880 -1.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9919 -0.7040 -0.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0701 -1.5463 1.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4435 1.6903 0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1757 -3.9656 1.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0182 -3.0378 -2.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3352 -0.7722 -1.1983 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2076 0.8081 -1.9642 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6584 -4.7541 -0.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5926 0.2028 1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8465 2.3109 -0.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4801 -2.6547 2.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9084 -2.1271 1.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2186 -1.0982 2.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 26 1 0 0 0 0 2 6 1 0 0 0 0 2 15 1 0 0 0 0 3 24 1 0 0 0 0 3 27 1 0 0 0 0 4 16 1 0 0 0 0 4 20 2 0 0 0 0 5 17 1 0 0 0 0 5 21 1 0 0 0 0 5 47 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 12 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 13 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 15 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 17 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 18 2 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 19 22 2 0 0 0 0 19 48 1 0 0 0 0 20 22 1 0 0 0 0 20 49 1 0 0 0 0 21 23 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 M END > DB14881 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DMNOVGJWPASQDL-OAQYLSRUSA-N/SDF?record_type=3d > COC1=C(CNCC[C@]2(CCOC3(CCCC3)C2)C2=NC=CC=C2)SC=C1 > InChI=1S/C22H30N2O2S/c1-25-18-7-15-27-19(18)16-23-13-10-21(20-6-2-5-12-24-20)11-14-26-22(17-21)8-3-4-9-22/h2,5-7,12,15,23H,3-4,8-11,13-14,16-17H2,1H3/t21-/m1/s1 > DMNOVGJWPASQDL-OAQYLSRUSA-N > C22H30N2O2S > 386.55 > 386.202799388 > 4 > 57 > 0.9928244846674812 > 43.58973834516037 > 1 > 1 > 0 > 1 > [(3-methoxythiophen-2-yl)methyl]({2-[(9R)-9-(pyridin-2-yl)-6-oxaspiro[4.5]decan-9-yl]ethyl})amine > 3.88 > 3.955706104666666 > -5.47 > 1 > 1 > 4 > 1 > 9.12303702671672 > 43.379999999999995 > 108.97460000000001 > 7 > 1 > 1.31e-03 g/l > unii-71TH42O2CQ > 0 $$$$