12018718 -OEChem-03202313373D 60 63 0 0 0 0 0 0 0999 V2000 3.9951 0.2720 -1.8107 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5572 -0.7613 -2.7245 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7739 1.3991 -2.2771 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7624 2.3978 0.9542 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6178 -3.6615 0.0770 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8073 -0.4567 -0.4906 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5050 -1.4842 2.1008 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2137 -0.4614 0.0092 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1473 0.3727 -0.0805 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2675 -1.2681 0.1486 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7153 -1.5516 -0.0704 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1770 0.4644 0.6228 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1947 -1.7161 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1138 -0.2554 1.5887 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -2.3859 1.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5680 0.9021 -0.9845 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4372 0.1082 -0.8808 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3099 0.6068 -0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6019 2.1811 -0.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9112 -0.2560 -0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5439 -0.1716 0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0684 -1.8176 0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3286 1.8926 0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0590 1.2119 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4746 2.6797 0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3553 -2.2986 0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7732 -2.4464 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3368 1.7033 -1.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8156 -3.6937 0.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9028 3.1141 -1.4411 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5945 2.7734 2.3195 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9139 2.6066 3.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2865 0.7853 1.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6897 1.3469 0.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0048 -2.4076 -0.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2467 -1.5034 0.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3430 0.4061 2.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0642 -0.4896 1.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6810 -3.2831 1.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0641 -2.7102 0.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1626 -1.9519 2.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4260 -0.8897 -1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4829 2.8107 -0.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2894 1.3724 -0.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3705 1.9015 0.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9939 1.2507 0.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5019 3.6862 0.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0416 1.0225 -1.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4098 1.6753 -1.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9075 -3.7463 0.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4965 -4.2609 -0.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4091 -4.1803 1.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8504 3.1679 -0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2048 3.8254 -0.9883 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0854 3.4262 -2.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2762 3.8205 2.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1655 2.1509 2.8082 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 1.5654 2.9953 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6929 3.2131 2.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8253 2.9016 4.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 1 16 1 0 0 0 0 4 23 1 0 0 0 0 4 31 1 0 0 0 0 5 27 2 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 41 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 20 1 0 0 0 0 9 44 1 0 0 0 0 10 21 2 0 0 0 0 10 26 1 0 0 0 0 11 20 2 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 23 2 0 0 0 0 19 25 2 0 0 0 0 19 43 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 25 1 0 0 0 0 24 28 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 29 1 0 0 0 0 28 30 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 M END > DBMET03640 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OKUKNGDVADFTHE-UHFFFAOYSA-N/SDF?record_type=3d > CCCC1=NC(C)=C2N1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCNCC1 > InChI=1S/C21H28N6O4S/c1-4-6-18-23-14(3)19-21(28)24-20(25-27(18)19)16-13-15(7-8-17(16)31-5-2)32(29,30)26-11-9-22-10-12-26/h7-8,13,22H,4-6,9-12H2,1-3H3,(H,24,25,28) > OKUKNGDVADFTHE-UHFFFAOYSA-N > C21H28N6O4S > 460.55 > 460.18927458 > 8 > 60 > 0.5930837377550762 > 48.91987715120923 > 1 > 2 > 0 > 0 > 2-[2-ethoxy-5-(piperazine-1-sulfonyl)phenyl]-5-methyl-7-propyl-1H,4H-imidazo[4,3-f][1,2,4]triazin-4-one > 0.688604431000001 > 1 > 1 > 4 > 1 > 11.749323046082452 > 7.163631475578117 > 117.92000000000002 > 132.6664 > 6 > 1 > 4-{1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl}benzonitrile > 0 $$$$