198752 -OEChem-10051720433D 60 63 0 0 0 0 0 0 0999 V2000 -2.1599 2.4507 1.0129 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6352 1.1515 -0.2671 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6964 0.3231 1.0604 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7802 1.7588 -0.5418 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2882 0.4007 -0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8271 2.8400 -0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6784 0.0889 -0.6038 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1993 2.4473 -0.8044 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4390 2.1092 0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6398 1.0903 -0.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9696 0.8145 -0.7625 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0220 1.4192 0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4819 -0.4693 -0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1474 0.5313 0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3416 -1.1646 -0.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4656 -2.1159 -0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5117 -0.0230 0.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7767 -1.4094 -1.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5796 -0.9542 0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3978 0.8186 0.6267 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7499 -0.6223 1.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9790 -0.6113 -0.6874 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2094 -0.4312 1.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2195 -1.6726 -0.8054 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0654 -1.4515 -0.9191 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6842 -1.6207 1.5682 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6943 -2.8621 -0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4266 -2.8361 0.9342 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6457 1.7010 -1.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3209 0.3869 1.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6206 -0.4084 -0.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5156 3.7916 -0.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9049 3.0077 0.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6160 -0.0629 -1.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9461 -0.8636 -0.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1619 2.4238 -1.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9157 3.2276 -0.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5377 2.1665 1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1233 3.1055 -0.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3667 0.1051 0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7367 1.0456 -1.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6751 1.6182 -0.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9832 0.7416 -1.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6011 -2.8499 0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1711 -2.6866 -1.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5764 -0.5465 -1.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4090 -2.0875 -1.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1869 -0.0866 -0.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2898 -1.7447 0.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5249 1.7069 1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4132 -0.1786 2.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3399 -1.5267 1.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0283 -0.8871 -1.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4143 0.5095 1.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6646 -1.7083 -1.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7333 1.2217 1.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9144 -2.3365 -1.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2541 -1.6006 2.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4968 -3.8081 -0.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7969 -3.7621 1.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 17 1 0 0 0 0 3 21 1 0 0 0 0 3 56 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 29 1 0 0 0 0 5 7 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 8 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 12 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 13 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 14 1 0 0 0 0 13 23 2 0 0 0 0 13 24 1 0 0 0 0 14 20 2 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 15 25 1 0 0 0 0 16 18 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 21 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 25 2 0 0 0 0 22 53 1 0 0 0 0 23 26 1 0 0 0 0 23 54 1 0 0 0 0 24 27 2 0 0 0 0 24 55 1 0 0 0 0 25 57 1 0 0 0 0 26 28 2 0 0 0 0 26 58 1 0 0 0 0 27 28 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 M END > DB04859 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PMBLXLOXUGVTGB-UHFFFAOYSA-N/SDF?record_type=3d > O=C(CCC1CCN(CC2=CC=CC=C2)CC1)C1=CC2=C(CCCCN2)C=C1 > InChI=1S/C25H32N2O/c28-25(23-11-10-22-8-4-5-15-26-24(22)18-23)12-9-20-13-16-27(17-14-20)19-21-6-2-1-3-7-21/h1-3,6-7,10-11,18,20,26H,4-5,8-9,12-17,19H2 > PMBLXLOXUGVTGB-UHFFFAOYSA-N > C25H32N2O > 376.5344 > 376.251463656 > 3 > 60 > 0.9963233449516261 > 45.36062918947569 > 1 > 1 > 0 > 1 > 3-(1-benzylpiperidin-4-yl)-1-(2,3,4,5-tetrahydro-1H-1-benzazepin-8-yl)propan-1-one > 5.15 > 4.776966388666667 > -5.79 > 1 > 1 > 4 > 1 > 16.970552715151307 > 9.2367690810037 > 32.34 > 118.68120000000002 > 6 > 1 > 6.15e-04 g/l > tetrahydrofolic acid > 1 $$$$