16004692 -OEChem-11242106153D 52 54 0 0 0 0 0 0 0999 V2000 -0.0649 -5.0070 -1.1447 Br 0 0 0 0 0 0 0 0 0 0 0 0 -8.8883 -1.4674 0.2919 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.2020 0.8230 -0.5475 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8684 1.4171 0.4085 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1345 0.0689 -1.3660 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4298 2.2369 -0.3136 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6264 1.2493 -0.0371 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0739 0.0449 0.9853 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6211 0.5826 -1.1958 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9011 2.7235 -0.5348 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6649 3.1339 0.2641 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4200 0.5750 1.2541 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3296 0.1149 -1.1097 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0721 -1.4339 1.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3213 0.9132 -0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5679 1.4252 -0.6892 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9414 -1.9434 2.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9940 -0.4850 -0.5706 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4003 1.8231 0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9502 -3.4632 2.5233 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1982 -1.3873 0.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4741 -0.9308 -1.7858 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7555 2.4172 0.8942 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8828 -2.7351 0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1587 -2.2787 -1.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9163 3.5105 -0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1066 1.7872 1.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3630 -3.1808 -0.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8410 0.6201 0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6155 -0.0494 1.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5277 -0.4954 -0.9989 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2237 -0.6090 0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0039 -1.8028 0.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2330 -1.8035 0.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0118 -1.5657 2.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7615 -1.5448 3.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4261 0.4830 1.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3638 -0.3802 -1.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1172 -3.8906 1.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8840 -3.8717 2.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8542 -3.7850 3.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6035 -1.0562 1.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3086 -0.2405 -2.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8779 3.1974 0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3644 2.8555 1.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0495 -3.4250 1.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2457 -2.6098 -2.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1567 4.5579 0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9785 0.9798 1.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7855 2.5498 1.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0762 -0.0820 2.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9157 -0.9004 -1.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 32 1 0 0 0 0 3 5 2 0 0 0 0 3 6 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 19 1 0 0 0 0 4 23 1 0 0 0 0 7 27 1 0 0 0 0 7 29 1 0 0 0 0 8 14 1 0 0 0 0 8 37 1 0 0 0 0 9 16 1 0 0 0 0 9 38 1 0 0 0 0 10 16 1 0 0 0 0 10 26 2 0 0 0 0 11 19 2 0 0 0 0 11 26 1 0 0 0 0 12 29 1 0 0 0 0 12 30 2 0 0 0 0 13 29 2 0 0 0 0 13 31 1 0 0 0 0 14 17 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 17 20 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 24 1 0 0 0 0 21 42 1 0 0 0 0 22 25 2 0 0 0 0 22 43 1 0 0 0 0 23 27 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 28 2 0 0 0 0 24 46 1 0 0 0 0 25 28 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 30 32 1 0 0 0 0 30 51 1 0 0 0 0 31 32 2 0 0 0 0 31 52 1 0 0 0 0 M END > DB08932 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JGCMEBMXRHSZKX-UHFFFAOYSA-N/SDF?record_type=3d > CCCNS(=O)(=O)NC1=C(C(OCCOC2=NC=C(Br)C=N2)=NC=N1)C1=CC=C(Br)C=C1 > InChI=1S/C19H20Br2N6O4S/c1-2-7-26-32(28,29)27-17-16(13-3-5-14(20)6-4-13)18(25-12-24-17)30-8-9-31-19-22-10-15(21)11-23-19/h3-6,10-12,26H,2,7-9H2,1H3,(H,24,25,27) > JGCMEBMXRHSZKX-UHFFFAOYSA-N > C19H20Br2N6O4S > 588.273 > 585.963349142 > 9 > 52 > 1.5434535977079966 > 50.547221108650945 > 1 > 2 > 0 > 0 > {[5-(4-bromophenyl)-6-{2-[(5-bromopyrimidin-2-yl)oxy]ethoxy}pyrimidin-4-yl]sulfamoyl}(propyl)amine > 3.05 > 3.685126328333334 > -4.94 > 1 > 0 > 3 > 0 > 12.268336503795412 > 7.7619119080039924 > 3.2572993913039694 > 128.22000000000003 > 126.98400000000001 > 9 > 0 > 6.68e-03 g/l > macitentan > 0 $$$$