4820 -OEChem-01162023033D 44 46 0 0 0 0 0 0 0999 V2000 -0.0016 0.0945 1.2796 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6924 0.0325 -0.8325 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1528 -0.0278 -0.7625 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5034 0.0160 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5706 1.2957 0.9074 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6344 -1.2647 0.9019 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3747 1.3177 -0.6305 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5463 -1.1075 -0.4654 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0159 1.7427 0.7818 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5762 -2.1309 0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2312 -0.0208 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0276 0.0234 0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5106 -0.0096 -0.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1684 1.2052 -0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1603 -1.2068 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5067 1.2231 0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4986 -1.1888 0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4836 2.5041 -0.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4665 -2.5243 -0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1718 0.0262 0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9286 2.0845 0.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2960 1.1514 1.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0958 -1.0565 1.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6954 -1.7943 1.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4562 1.2719 -0.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9679 2.0416 -1.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0899 -1.4899 -1.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2779 -0.8478 0.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6409 1.2219 1.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1298 2.8198 0.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0354 -2.6345 -0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0724 -2.8911 0.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2064 0.8357 -1.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2022 -0.9304 -1.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0125 -0.0837 -1.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0464 2.1606 0.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0320 -2.1118 0.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0595 2.5084 -1.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6849 2.6776 0.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1752 3.3514 -0.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0428 -2.6412 -1.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1523 -3.3636 -0.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6664 -2.6077 0.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2137 0.0402 0.7236 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 5 9 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 10 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 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 33 1 0 0 0 0 11 34 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 16 36 1 0 0 0 0 17 20 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 M END > DB12712 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BCQTVJKBTWGHCX-UHFFFAOYSA-N/SDF?record_type=3d > CC1=CC=CC(C)=C1NC(=O)CC12CCCN1CCC2 > InChI=1S/C17H24N2O/c1-13-6-3-7-14(2)16(13)18-15(20)12-17-8-4-10-19(17)11-5-9-17/h3,6-7H,4-5,8-12H2,1-2H3,(H,18,20) > BCQTVJKBTWGHCX-UHFFFAOYSA-N > C17H24N2O > 272.392 > 272.188863401 > 2 > 44 > 0.9996493448955258 > 31.15848639264529 > 1 > 1 > 0 > 1 > N-(2,6-dimethylphenyl)-2-(hexahydro-1H-pyrrolizin-7a-yl)acetamide > 2.36 > 3.1614409036666666 > -2.84 > 0 > 1 > 3 > 1 > 14.43691310182103 > 10.455012793977287 > 32.34 > 83.77359999999999 > 3 > 1 > 3.89e-01 g/l > bromopride > 1 $$$$