9892860 -OEChem-10051722373D 69 72 0 0 0 0 0 0 0999 V2000 3.9263 0.1498 2.3816 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3397 1.2764 3.0753 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7207 -0.8308 3.0903 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3005 -2.8171 -0.3962 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8798 2.2950 0.7475 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8222 3.1771 -0.6981 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8200 0.7239 1.0385 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7102 1.3875 -1.6140 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0709 0.5864 -0.7410 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9966 -0.8294 0.1091 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7972 -2.7568 0.5734 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2826 1.6819 -0.8254 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7411 1.2259 -0.0937 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3516 -0.3273 0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1879 1.8380 0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3429 0.3007 -0.8533 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2018 2.4244 -0.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6540 1.9615 -2.5725 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6275 -0.7047 1.5452 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1367 0.9144 -3.5617 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4484 -0.0545 1.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4435 -0.7540 0.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7515 -2.0442 1.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1093 -0.1621 -0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4069 -0.5574 -0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8307 -0.0601 0.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0755 1.2068 -0.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6651 -2.0913 0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0688 -1.8651 -0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4820 0.7128 -1.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8538 1.9777 -0.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2985 1.0435 0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0878 -2.6758 -1.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0053 -4.1835 -0.6582 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1870 -4.8174 -1.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6260 2.6477 1.9042 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5406 -0.7925 -0.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8691 -1.0999 0.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8713 2.6310 0.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3115 1.4787 -0.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2213 0.6685 -0.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6744 -0.5100 -1.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0266 2.8900 -0.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7057 3.2150 -1.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5157 2.4208 -2.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1498 2.7524 -3.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8642 0.2258 -3.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3055 0.3360 -3.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6423 1.4089 -4.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3148 0.9941 1.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6443 -2.6129 1.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9872 -1.8201 0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0929 -1.7585 0.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5386 -2.4523 0.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5861 1.5128 -1.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8359 -0.2111 -1.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1715 0.2662 0.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3592 1.0992 -0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6307 -2.1477 -2.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5752 -3.6418 -1.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0698 -2.8633 -1.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1772 -4.7190 0.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8777 -4.2628 -1.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0883 -4.7417 -0.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4019 -4.2965 -2.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9948 -5.8719 -1.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6889 2.7415 1.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4832 1.9041 2.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2641 3.6140 2.2656 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 7 1 0 0 0 0 1 19 1 0 0 0 0 4 28 1 0 0 0 0 4 34 1 0 0 0 0 5 32 1 0 0 0 0 5 36 1 0 0 0 0 6 31 2 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 12 1 0 0 0 0 9 25 1 0 0 0 0 9 30 1 0 0 0 0 10 24 1 0 0 0 0 10 26 1 0 0 0 0 10 52 1 0 0 0 0 11 23 2 0 0 0 0 11 28 1 0 0 0 0 12 27 2 0 0 0 0 13 26 2 0 0 0 0 13 31 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 20 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 21 2 0 0 0 0 19 23 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 22 26 1 0 0 0 0 22 28 2 0 0 0 0 23 51 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 29 1 0 0 0 0 27 31 1 0 0 0 0 29 33 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 32 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 34 35 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 36 67 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 M END > DB11902 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YPFZMBHKIVDSNR-UHFFFAOYSA-N/SDF?record_type=3d > CCOC1=NC=C(C=C1C1=NC2=C(CC)N(CCOC)N=C2C(=O)N1)S(=O)(=O)N1CCN(CC)CC1 > InChI=1S/C23H33N7O5S/c1-5-18-19-20(27-30(18)12-13-34-4)22(31)26-21(25-19)17-14-16(15-24-23(17)35-7-3)36(32,33)29-10-8-28(6-2)9-11-29/h14-15H,5-13H2,1-4H3,(H,25,26,31) > YPFZMBHKIVDSNR-UHFFFAOYSA-N > C23H33N7O5S > 519.62 > 519.226388365 > 9 > 69 > 56.29585197079314 > 1 > 1 > 0 > 0 > 5-{2-ethoxy-5-[(4-ethylpiperazin-1-yl)sulfonyl]pyridin-3-yl}-3-ethyl-2-(2-methoxyethyl)-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one > 1.39 > 0.8610251387346841 > -2.98 > 1 > 4 > 0 > 8.016883468991953 > 6.110662415289687 > 131.24999999999997 > 149.42739999999998 > 9 > 0 > 5.40e-01 g/l > 5-[2-ethoxy-5-(4-ethylpiperazin-1-ylsulfonyl)pyridin-3-yl]-3-ethyl-2-(2-methoxyethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one > 0 $$$$