null CDK 0224162154 null 45 49 0 0 0 0 0 0 0 0999 V2000 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -1.7224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -2.5070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -2.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 -3.1745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -1.7224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7376 -1.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9091 -0.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6937 -0.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8653 0.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2522 0.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4675 0.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2960 -0.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4237 1.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2083 2.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3798 2.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7668 3.3743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9821 3.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8106 2.3124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0260 2.0575 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2290 2.8421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2809 1.2729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7586 1.8026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3717 2.3546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2002 3.1616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1564 2.0997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8238 2.5846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4912 2.0997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2363 1.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4113 1.3150 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8238 3.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6119 -3.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4324 -3.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9173 -3.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5817 -4.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7613 -4.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2763 -3.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4559 -4.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3646 -4.1006 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3696 -3.1939 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5421 -4.8349 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 5 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 18 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 30 1 0 0 0 0 31 35 1 0 0 0 0 7 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 36 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 42 45 1 0 0 0 0 M END > CHEBI:92695 > N-[2-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-3-methyl-2-thiophenecarboxamide > 2 > C32H29F3N4O4S2 > 654.726 > 654.15823 > 0 > CCCCC1=NN(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3S(=O)(=O)NC(=O)C4=C(C=CS4)C)C5=CC=CC=C5C(F)(F)F > InChI=1S/C32H29F3N4O4S2/c1-3-4-13-28-36-39(26-11-7-6-10-25(26)32(33,34)35)31(41)38(28)20-22-14-16-23(17-15-22)24-9-5-8-12-27(24)45(42,43)37-30(40)29-21(2)18-19-44-29/h5-12,14-19H,3-4,13,20H2,1-2H3,(H,37,40) > MMDNKTXNUZFVKD-UHFFFAOYSA-N > LSM-2875 $$$$