104974 -OEChem-10061700073D 73 76 0 1 0 0 0 0 0999 V2000 -4.8626 2.5107 -2.8951 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.5995 5.1364 -1.1516 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2327 -1.2317 1.8088 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9151 -4.0460 1.7628 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9900 1.0723 0.1126 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3830 0.8887 1.3621 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8122 -1.8733 1.9268 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9396 0.6408 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8911 -0.5022 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2266 1.9032 -0.5609 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5931 -0.1085 0.7387 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9073 2.2150 0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2780 1.4062 0.7605 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1837 0.3256 -0.8543 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2893 0.2566 0.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6557 0.5316 1.3454 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2014 1.2684 -0.9654 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2840 -0.9004 -1.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5049 -0.7542 1.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9911 -0.0756 2.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4005 1.6902 0.6981 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3296 0.9825 -1.7343 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4121 -1.1863 -2.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3697 0.4514 3.5039 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4349 -0.2449 -2.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7533 1.5960 -0.6326 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7022 2.7992 1.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3929 -1.7242 3.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5073 -3.0855 1.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4376 2.6572 -1.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3865 3.8602 0.8692 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7542 3.7892 -0.4745 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9438 -3.2345 -0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0974 -2.8360 -1.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1934 -3.7715 -0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5110 -2.9775 -2.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6069 -3.9130 -1.7187 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7655 -3.5160 -2.7582 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6104 -0.7675 -1.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2705 -1.4227 0.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0219 1.7681 -1.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8708 2.7879 -0.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7767 0.0512 1.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9558 -0.9913 0.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4482 3.0749 -0.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1060 2.5206 1.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1221 1.6728 1.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7047 2.2868 0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2774 1.8264 1.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -0.0100 -0.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8665 -0.6188 1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4492 0.8035 2.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1439 2.2271 -0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5260 -1.6725 -1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8420 -0.9892 0.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4196 -0.5936 1.9286 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1270 1.7146 -1.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4961 -2.1428 -2.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5243 0.9786 3.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2167 1.1359 3.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6518 -0.3799 4.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3139 -0.4679 -2.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5062 0.7165 -1.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4212 2.8658 2.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5307 -1.0551 3.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1057 -2.6873 3.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2223 -1.3147 3.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6249 4.7350 1.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1150 -2.4244 -0.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8545 -4.0823 0.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8553 -2.6698 -3.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5839 -4.3320 -1.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0874 -3.6263 -3.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 32 1 0 0 0 0 3 20 2 0 0 0 0 4 29 2 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 6 49 1 0 0 0 0 7 19 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 12 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 15 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 19 1 0 0 0 0 16 21 1 0 0 0 0 16 52 1 0 0 0 0 17 22 1 0 0 0 0 17 53 1 0 0 0 0 18 23 2 0 0 0 0 18 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 24 1 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 22 25 2 0 0 0 0 22 57 1 0 0 0 0 23 25 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 62 1 0 0 0 0 26 30 1 0 0 0 0 26 63 1 0 0 0 0 27 31 2 0 0 0 0 27 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 33 1 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 31 68 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 34 69 1 0 0 0 0 35 37 2 0 0 0 0 35 70 1 0 0 0 0 36 38 2 0 0 0 0 36 71 1 0 0 0 0 37 38 1 0 0 0 0 37 72 1 0 0 0 0 38 73 1 0 0 0 0 M END > DB06660 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PGKXDIMONUAMFR-AREMUKBSSA-N/SDF?record_type=3d > CN(C[C@@H](CCN1CCC(CC1)(NC(C)=O)C1=CC=CC=C1)C1=CC=C(Cl)C(Cl)=C1)C(=O)C1=CC=CC=C1 > InChI=1S/C31H35Cl2N3O2/c1-23(37)34-31(27-11-7-4-8-12-27)16-19-36(20-17-31)18-15-26(25-13-14-28(32)29(33)21-25)22-35(2)30(38)24-9-5-3-6-10-24/h3-14,21,26H,15-20,22H2,1-2H3,(H,34,37)/t26-/m1/s1 > PGKXDIMONUAMFR-AREMUKBSSA-N > C31H35Cl2N3O2 > 552.54 > 551.2106328 > 3 > 73 > 58.30073080340044 > 0 > 1 > 0 > 0 > N-[(2S)-2-(3,4-dichlorophenyl)-4-(4-acetamido-4-phenylpiperidin-1-yl)butyl]-N-methylbenzamide > 5.81 > 5.252337555666666 > -6.68 > 1 > 4 > 1 > 13.69188454007142 > 9.033386134301065 > 52.650000000000006 > 155.96289999999996 > 9 > 0 > 1.15e-04 g/l > saredutant > 0 $$$$