16007088 -OEChem-10051722353D 81 84 0 1 0 0 0 0 0999 V2000 4.9956 -4.6187 1.8532 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.6079 -3.6937 -1.7423 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2993 1.8624 -4.6203 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7232 1.8671 -2.9302 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7995 0.9207 0.4972 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8029 -4.4436 3.0521 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8697 -5.5429 1.8688 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0687 -4.6607 -0.7561 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4660 -3.3425 -2.8657 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0038 2.8718 0.9700 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1597 2.8612 1.7412 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 3.2960 1.7463 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2845 3.5552 0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8918 2.2689 2.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2020 3.9161 0.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5820 2.6712 2.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4265 3.2065 0.9095 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2757 1.9559 1.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0261 0.8432 0.1128 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1041 3.7313 2.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 1.6752 1.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5219 -0.5316 0.5515 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5543 1.2065 -1.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0545 1.3597 1.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6857 4.7822 1.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6837 -0.6431 1.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8137 -1.6769 0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4429 0.0980 0.4568 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9245 1.3734 -1.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6676 1.3719 -2.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1373 -1.9001 1.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2673 -2.9338 0.5877 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4290 -3.0454 1.3516 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1509 1.7044 -3.5987 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4077 1.7058 -2.7366 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8171 0.1571 -0.8857 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4262 -1.1274 1.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5209 1.8712 -3.8004 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1750 -1.0091 -1.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7841 -2.2936 0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1585 -2.2345 -0.8958 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0748 -5.1393 0.5388 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0803 -4.2961 -2.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7071 4.2410 2.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4272 2.6868 -0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8591 4.3722 -0.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1882 2.1741 3.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9946 1.2690 2.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5162 4.0299 -0.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3499 4.8864 0.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1517 1.8697 2.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7429 3.5817 2.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6858 3.9907 1.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6875 3.6037 -0.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0980 1.5720 2.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3282 2.2678 1.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9363 0.7267 0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5948 4.2068 3.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9161 3.1499 2.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3312 1.2342 2.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6422 2.1900 0.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9009 5.4485 1.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1811 4.3437 0.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4174 5.3947 2.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2640 0.2265 1.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9089 -1.6052 -0.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6361 1.2585 -0.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5975 1.2466 -2.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0492 -1.9641 2.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7041 -3.8130 0.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8301 1.1056 -1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1323 -1.1872 2.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8970 2.1300 -4.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4566 -0.9412 -2.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7566 -3.2378 0.9831 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8930 -4.4226 0.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5026 -5.1977 -0.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4702 -6.1245 0.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3817 -4.4969 -1.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6763 -3.5462 -3.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2931 -5.2190 -2.9697 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 1 33 1 0 0 0 0 1 42 1 0 0 0 0 2 8 2 0 0 0 0 2 9 2 0 0 0 0 2 41 1 0 0 0 0 2 43 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 5 21 2 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 44 1 0 0 0 0 13 15 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 16 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 18 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 19 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 19 57 1 0 0 0 0 20 25 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 24 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 23 29 2 0 0 0 0 23 30 1 0 0 0 0 24 28 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 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 31 1 0 0 0 0 26 65 1 0 0 0 0 27 32 2 0 0 0 0 27 66 1 0 0 0 0 28 36 2 0 0 0 0 28 37 1 0 0 0 0 29 35 1 0 0 0 0 29 67 1 0 0 0 0 30 34 2 0 0 0 0 30 68 1 0 0 0 0 31 33 2 0 0 0 0 31 69 1 0 0 0 0 32 33 1 0 0 0 0 32 70 1 0 0 0 0 34 38 1 0 0 0 0 35 38 2 0 0 0 0 36 39 1 0 0 0 0 36 71 1 0 0 0 0 37 40 2 0 0 0 0 37 72 1 0 0 0 0 38 73 1 0 0 0 0 39 41 2 0 0 0 0 39 74 1 0 0 0 0 40 41 1 0 0 0 0 40 75 1 0 0 0 0 42 76 1 0 0 0 0 42 77 1 0 0 0 0 42 78 1 0 0 0 0 43 79 1 0 0 0 0 43 80 1 0 0 0 0 43 81 1 0 0 0 0 M END > DB11804 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SCXSQUUTGCWHFU-WJOKGBTCSA-N/SDF?record_type=3d > CCN(C1CCN(CC[C@H](C2=CC=C(C=C2)S(C)(=O)=O)C2=CC(F)=CC(F)=C2)CC1)C(=O)CC1=CC=C(C=C1)S(C)(=O)=O > InChI=1S/C32H38F2N2O5S2/c1-4-36(32(37)19-23-5-9-29(10-6-23)42(2,38)39)28-13-16-35(17-14-28)18-15-31(25-20-26(33)22-27(34)21-25)24-7-11-30(12-8-24)43(3,40)41/h5-12,20-22,28,31H,4,13-19H2,1-3H3/t31-/m1/s1 > SCXSQUUTGCWHFU-WJOKGBTCSA-N > C32H38F2N2O5S2 > 632.78 > 632.219021006 > 6 > 81 > 65.10728486704629 > 0 > 0 > 0 > 0 > N-{1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methanesulfonylphenyl)propyl]piperidin-4-yl}-N-ethyl-2-(4-methanesulfonylphenyl)acetamide > 4.58 > 3.479564718333334 > -5.54 > 1 > 4 > 1 > 19.40173002918514 > 7.433418241971276 > 91.83000000000001 > 166.23309999999995 > 11 > 0 > 1.82e-03 g/l > N-{1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methanesulfonylphenyl)propyl]piperidin-4-yl}-N-ethyl-2-(4-methanesulfonylphenyl)acetamide > 0 $$$$