25134326 -OEChem-10051722523D 81 85 0 0 0 0 0 0 0999 V2000 5.8036 3.0946 -0.0648 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1499 -4.9152 -0.2047 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8000 2.3402 -0.8085 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8777 4.5468 -0.0171 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7780 0.8880 0.2400 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0372 -1.0978 0.1352 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.4350 1.9971 -0.0219 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0803 -3.3480 0.4947 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4275 -1.5231 -0.0833 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4026 -3.6459 0.4653 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8290 0.2682 -0.6529 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8113 -1.7944 -0.1224 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6720 0.0405 -0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4067 0.8734 -0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3967 -1.0451 0.8413 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2292 -0.0109 -0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2134 -1.9231 0.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0790 1.9167 -0.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9719 0.0821 0.5224 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2412 2.8039 -0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1333 0.9699 0.9825 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7595 -1.6636 0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5420 2.8440 0.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5787 -3.0222 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6675 -0.8684 0.5719 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3058 -3.5858 0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6054 -1.4321 0.6607 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7863 -2.7908 0.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1256 -5.2852 -1.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3648 -2.8137 0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8166 2.5160 1.6157 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2254 2.6321 -0.6665 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8985 1.2957 -0.8961 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6713 3.1420 2.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1604 2.8126 2.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2867 3.6329 -0.9174 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6823 -1.0821 -0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6327 0.9601 -1.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0210 3.2973 -1.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6939 1.9608 -1.6287 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5943 -3.0675 0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9349 -0.4522 -1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1472 1.4217 0.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5271 1.6083 -1.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2375 -1.7339 0.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1890 -0.5904 1.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4094 -0.4424 -1.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3400 0.6247 -0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0068 -2.6143 1.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4828 -2.5192 -0.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3179 1.4652 -1.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2378 2.6000 -0.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8119 -0.6093 1.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2747 -0.5043 -0.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9397 3.3792 0.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4618 3.5244 -1.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0139 0.3345 1.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8878 1.4292 1.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4431 2.2432 0.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7928 3.5801 -0.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3107 3.3815 1.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4090 -3.6620 -0.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7922 0.1867 0.8019 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4140 -0.7877 0.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0908 -4.3543 0.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2442 -6.3715 -1.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0525 -4.8195 -1.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7061 -5.0002 -2.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6862 1.4301 1.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7200 4.2360 2.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6953 2.8461 2.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7016 2.8185 3.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3603 3.8890 2.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9790 2.3427 1.7095 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1900 2.4295 3.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5088 4.6821 -0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8030 0.5492 -0.6852 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3503 -0.0575 -1.6237 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2905 4.0763 -1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7122 1.7007 -2.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4695 -3.6912 0.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 26 1 0 0 0 0 2 29 1 0 0 0 0 5 13 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 22 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 23 1 0 0 0 0 8 28 1 0 0 0 0 8 30 1 0 0 0 0 8 65 1 0 0 0 0 9 30 1 0 0 0 0 9 37 2 0 0 0 0 10 30 2 0 0 0 0 10 41 1 0 0 0 0 11 33 1 0 0 0 0 11 37 1 0 0 0 0 11 77 1 0 0 0 0 12 37 1 0 0 0 0 12 41 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 42 1 0 0 0 0 14 16 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 17 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 20 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 21 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 26 1 0 0 0 0 24 62 1 0 0 0 0 25 27 2 0 0 0 0 25 63 1 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 27 64 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 31 34 1 0 0 0 0 31 35 1 0 0 0 0 31 69 1 0 0 0 0 32 33 1 0 0 0 0 32 36 2 0 0 0 0 33 38 2 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 35 75 1 0 0 0 0 36 39 1 0 0 0 0 36 76 1 0 0 0 0 38 40 1 0 0 0 0 38 78 1 0 0 0 0 39 40 2 0 0 0 0 39 79 1 0 0 0 0 40 80 1 0 0 0 0 41 81 1 0 0 0 0 M END > DB12729 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MGGBYMDAPCCKCT-UHFFFAOYSA-N/SDF?record_type=3d > COC1=CC(=CC=C1NC1=NC(NC2=CC=CC=C2S(=O)(=O)C(C)C)=NC=N1)N1CCC(CC1)N1CCN(C)CC1 > InChI=1S/C29H40N8O3S/c1-21(2)41(38,39)27-8-6-5-7-25(27)33-29-31-20-30-28(34-29)32-24-10-9-23(19-26(24)40-4)36-13-11-22(12-14-36)37-17-15-35(3)16-18-37/h5-10,19-22H,11-18H2,1-4H3,(H2,30,31,32,33,34) > MGGBYMDAPCCKCT-UHFFFAOYSA-N > C29H40N8O3S > 580.75 > 580.294408354 > 11 > 81 > 64.07031511781943 > 0 > 2 > 0 > 0 > N2-{2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}-N4-[2-(propane-2-sulfonyl)phenyl]-1,3,5-triazine-2,4-diamine > 4.07 > 3.5907443035213156 > -4.54 > 1 > 5 > 1 > 14.062431556331944 > 9.541340448597705 > 8.49121873895078 > 115.82 > 164.78399999999996 > 9 > 0 > 1.67e-02 g/l > N2-{2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}-N4-[2-(propane-2-sulfonyl)phenyl]-1,3,5-triazine-2,4-diamine > 0 $$$$