-1-1-1-1CHEMBL6329CHEMBL6329CHEMBL6329CHEMBL63292.113C17H12ClN3O3341.755124341.75-1.5684.820.74N3Cc1cc(-n2ncc(=O)[nH]c2=O)ccc1C(=O)c1ccccc1Cl RDKit 2D 24 26 0 0 0 0 0 0 0 0999 V2000 5.2792 -2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -2.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2792 -1.4500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3125 -2.0500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7875 -4.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7875 -4.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3125 -1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3042 -5.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -2.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -3.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3042 -3.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7542 -2.3417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3042 -5.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -5.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3042 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -0.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7792 -5.9417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.8167 -4.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7417 -4.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8250 -5.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3417 -5.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3417 -5.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 2 1 0 5 6 1 0 6 13 1 0 7 9 1 0 8 5 1 0 9 3 1 0 10 2 1 0 11 12 1 0 12 10 2 0 13 17 2 0 14 1 2 0 15 8 2 0 16 5 2 0 17 10 1 0 18 9 2 0 19 15 1 0 20 8 1 0 21 11 1 0 22 15 1 0 23 20 2 0 24 23 1 0 4 7 2 0 11 6 2 0 22 24 2 0 M END > <chembl_id> CHEMBL6329 > <chembl_pref_name> NoneInChI=1S/C17H12ClN3O3/c1-10-8-11(21-17(24)20-15(22)9-19-21)6-7-12(10)16(23)13-4-2-3-5-14(13)18/h2-9H,1H3,(H,20,22,24)OWRSAHYFSSNENM-UHFFFAOYSA-NSmall molecule-1-1MOL-1-1-1-1-1CHEMBL6328CHEMBL6328CHEMBL6328CHEMBL63281.333C18H12N4O3332.326125332.32-1.59108.610.73N3Cc1cc(-n2ncc(=O)[nH]c2=O)ccc1C(=O)c1ccc(C#N)cc1 RDKit 2D 25 27 0 0 0 0 0 0 0 0999 V2000 5.2792 -2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -2.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2792 -1.4500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3125 -2.0500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3125 -1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7875 -4.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -2.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7875 -4.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -3.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3792 -6.2417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3042 -3.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8625 -5.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7542 -2.3417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3042 -5.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3042 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -5.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -0.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3042 -5.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8167 -4.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3417 -5.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3417 -5.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8250 -5.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7417 -4.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 2 1 0 5 7 1 0 6 13 1 0 7 3 1 0 8 2 1 0 9 6 1 0 10 12 1 0 11 14 3 0 12 8 2 0 13 17 2 0 14 22 1 0 15 1 2 0 16 9 1 0 17 8 1 0 18 9 2 0 19 7 2 0 20 16 2 0 21 16 1 0 22 23 1 0 23 21 2 0 24 20 1 0 25 10 1 0 4 5 2 0 10 6 2 0 24 22 2 0 M END > <chembl_id> CHEMBL6328 > <chembl_pref_name> NoneInChI=1S/C18H12N4O3/c1-11-8-14(22-18(25)21-16(23)10-20-22)6-7-15(11)17(24)13-4-2-12(9-19)3-5-13/h2-8,10H,1H3,(H,21,23,25)ZJYUMURGSZQFMH-UHFFFAOYSA-NSmall molecule-1-1MOL-1-1-1-1-1CHEMBL265667CHEMBL265667CHEMBL265667CHEMBL2656672.273C18H16ClN3O3357.805225357.80-0.8287.980.75N3Cc1cc(-n2ncc(=O)[nH]c2=O)cc(C)c1C(O)c1ccc(Cl)cc1 RDKit 2D 25 27 0 0 0 0 0 0 0 0999 V2000 3.8042 -1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3167 -1.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8042 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8417 -1.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3167 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3167 -3.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8417 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3167 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7917 -3.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8375 -3.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -2.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8375 -2.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3167 -4.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2875 -1.8917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8375 -4.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3167 -0.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8292 -5.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3500 -4.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8667 -5.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7917 -4.5917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8667 -4.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -5.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3917 -5.4917 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2750 -3.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -3.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 2 1 0 5 2 1 0 6 10 1 0 7 8 1 0 8 3 1 0 9 11 1 0 10 12 2 0 11 5 2 0 12 5 1 0 13 6 1 0 14 1 2 0 15 13 1 0 16 8 2 0 17 15 2 0 18 15 1 0 19 21 1 0 20 13 1 0 21 18 2 0 22 17 1 0 23 19 1 0 24 9 1 0 25 10 1 0 4 7 2 0 9 6 2 0 22 19 2 0 M END > <chembl_id> CHEMBL265667 > <chembl_pref_name> NoneInChI=1S/C18H16ClN3O3/c1-10-7-14(22-18(25)21-15(23)9-20-22)8-11(2)16(10)17(24)12-3-5-13(19)6-4-12/h3-9,17,24H,1-2H3,(H,21,23,25)YOMWDCALSDWFSV-UHFFFAOYSA-NSmall molecule-1-1MOL-1-1-1-1-1CHEMBL6362CHEMBL6362CHEMBL6362CHEMBL63621.463C17H13N3O3307.315123307.31-1.1084.820.74N3Cc1ccc(C(=O)c2ccc(-n3ncc(=O)[nH]c3=O)cc2)cc1 RDKit 2D 23 25 0 0 0 0 0 0 0 0999 V2000 6.3417 -2.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8542 -2.7250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3417 -1.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3750 -2.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3750 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8542 -1.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8500 -5.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8542 -3.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8167 -2.7167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8500 -4.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3667 -5.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8542 -0.9250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3292 -5.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3667 -3.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3292 -3.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3292 -4.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3667 -4.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3667 -6.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8792 -5.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4042 -5.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8875 -6.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4042 -6.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9250 -6.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 2 1 0 5 6 1 0 6 3 1 0 7 10 1 0 8 2 1 0 9 1 2 0 10 16 2 0 11 7 1 0 12 6 2 0 13 7 2 0 14 8 1 0 15 8 2 0 16 15 1 0 17 14 2 0 18 11 2 0 19 11 1 0 20 19 2 0 21 18 1 0 22 20 1 0 23 22 1 0 4 5 2 0 10 17 1 0 21 22 2 0 M END > <chembl_id> CHEMBL6362 > <chembl_pref_name> NoneInChI=1S/C17H13N3O3/c1-11-2-4-12(5-3-11)16(22)13-6-8-14(9-7-13)20-17(23)19-15(21)10-18-20/h2-10H,1H3,(H,19,21,23)PSOPUAQFGCRDIP-UHFFFAOYSA-NSmall molecule-1-1MOL-1-1-1-1-1CHEMBL267864CHEMBL267864CHEMBL267864CHEMBL2678642.113C17H12ClN3O3341.755124341.75-1.4984.820.74N3Cc1cc(-n2ncc(=O)[nH]c2=O)ccc1C(=O)c1ccc(Cl)cc1 RDKit 2D 24 26 0 0 0 0 0 0 0 0999 V2000 5.2792 -2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -2.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2792 -1.4500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3125 -2.0500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3125 -1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7875 -4.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -2.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7875 -4.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -3.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3042 -3.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7542 -2.3417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3042 -5.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3042 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -5.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -0.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3042 -5.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8167 -4.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3417 -5.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3417 -5.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8250 -5.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8625 -5.9417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7417 -4.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 2 1 0 5 7 1 0 6 12 1 0 7 3 1 0 8 2 1 0 9 6 1 0 10 11 1 0 11 8 2 0 12 15 2 0 13 1 2 0 14 9 1 0 15 8 1 0 16 9 2 0 17 7 2 0 18 14 2 0 19 14 1 0 20 21 1 0 21 19 2 0 22 18 1 0 23 20 1 0 24 10 1 0 4 5 2 0 10 6 2 0 22 20 2 0 M END > <chembl_id> CHEMBL267864 > <chembl_pref_name> NoneInChI=1S/C17H12ClN3O3/c1-10-8-13(21-17(24)20-15(22)9-19-21)6-7-14(10)16(23)11-2-4-12(18)5-3-11/h2-9H,1H3,(H,20,22,24)KEZNSCMBVRNOHO-UHFFFAOYSA-NSmall molecule-1-1MOL-1-1-1-1-1CHEMBL6363CHEMBL6363CHEMBL6363CHEMBL63631.463C17H13N3O3307.315123307.31-1.3084.820.74N3Cc1cc(-n2ncc(=O)[nH]c2=O)ccc1C(=O)c1ccccc1 RDKit 2D 23 25 0 0 0 0 0 0 0 0999 V2000 5.2792 -2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -2.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2792 -1.4500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3125 -2.0500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3125 -1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7875 -4.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -2.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7875 -4.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -3.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3042 -3.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7542 -2.3417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3042 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -5.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3042 -5.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -0.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7417 -4.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8167 -4.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3042 -5.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8250 -5.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3417 -5.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3417 -5.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 2 1 0 5 7 1 0 6 12 1 0 7 3 1 0 8 2 1 0 9 6 1 0 10 11 1 0 11 8 2 0 12 14 2 0 13 1 2 0 14 8 1 0 15 9 2 0 16 9 1 0 17 7 2 0 18 10 1 0 19 16 1 0 20 16 2 0 21 20 1 0 22 19 2 0 23 21 2 0 4 5 2 0 10 6 2 0 22 23 1 0 M END > <chembl_id> CHEMBL6363 > <chembl_pref_name> NoneInChI=1S/C17H13N3O3/c1-11-9-13(20-17(23)19-15(21)10-18-20)7-8-14(11)16(22)12-5-3-2-4-6-12/h2-10H,1H3,(H,19,21,23)ZKEKOOJDMYTEMP-UHFFFAOYSA-NSmall molecule-1-1MOL-1-1-1-1-1CHEMBL6352CHEMBL6352CHEMBL6352CHEMBL63522.883C17H11BrClN3O3420.655125420.65-1.5884.820.66N3Cc1cc(Br)ccc1C(=O)c1ccc(-n2ncc(=O)[nH]c2=O)cc1Cl RDKit 2D 25 27 0 0 0 0 0 0 0 0999 V2000 2.3667 -2.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 -3.0667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 -2.1667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 -2.7667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 -5.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 -4.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4000 -5.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 -2.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 -3.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 -1.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 -4.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3625 -3.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 -6.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4000 -4.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9125 -5.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 -3.0667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 -5.7667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4000 -3.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9167 -6.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 -1.2667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8292 -4.8625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4292 -6.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4292 -5.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9542 -6.6667 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8750 -6.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 2 1 0 5 6 1 0 6 14 1 0 7 5 1 0 8 10 1 0 9 2 1 0 10 3 1 0 11 12 1 0 12 9 2 0 13 7 2 0 14 18 2 0 15 7 1 0 16 1 2 0 17 5 2 0 18 9 1 0 19 13 1 0 20 10 2 0 21 11 1 0 22 23 1 0 23 15 2 0 24 22 1 0 25 13 1 0 4 8 2 0 11 6 2 0 19 22 2 0 M END > <chembl_id> CHEMBL6352 > <chembl_pref_name> NoneInChI=1S/C17H11BrClN3O3/c1-9-6-10(18)2-4-12(9)16(24)13-5-3-11(7-14(13)19)22-17(25)21-15(23)8-20-22/h2-8H,1H3,(H,21,23,25)OKZQSFTUAACQQS-UHFFFAOYSA-NSmall molecule-1-1MOL-1-1-1-1-1CHEMBL268097CHEMBL268097CHEMBL268097CHEMBL2680973.113C16H8Cl3N3O3396.625125396.62-1.4584.820.69N3O=C(c1ccc(Cl)cc1Cl)c1ccc(-n2ncc(=O)[nH]c2=O)cc1Cl RDKit 2D 25 27 0 0 0 0 0 0 0 0999 V2000 5.2792 -2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -2.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2792 -1.4500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3125 -2.0500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7875 -4.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7875 -4.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3042 -5.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3125 -1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -2.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -3.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3042 -5.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3042 -3.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8167 -4.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8250 -5.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7542 -2.3417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -5.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3042 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -0.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3417 -5.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7417 -4.1417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7792 -5.9417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.3417 -5.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8625 -5.9417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 2 1 0 5 6 1 0 6 14 1 0 7 5 1 0 8 10 1 0 9 2 1 0 10 3 1 0 11 13 1 0 12 7 2 0 13 9 2 0 14 19 2 0 15 7 1 0 16 12 1 0 17 1 2 0 18 5 2 0 19 9 1 0 20 10 2 0 21 24 1 0 22 11 1 0 23 12 1 0 24 15 2 0 25 21 1 0 4 8 2 0 11 6 2 0 16 21 2 0 M END > <chembl_id> CHEMBL268097 > <chembl_pref_name> NoneInChI=1S/C16H8Cl3N3O3/c17-8-1-3-10(12(18)5-8)15(24)11-4-2-9(6-13(11)19)22-16(25)21-14(23)7-20-22/h1-7H,(H,21,23,25)STDSVETYHZLIBJ-UHFFFAOYSA-NSmall molecule-1-1MOL-1-1-1-1-1CHEMBL266457CHEMBL266457CHEMBL266457CHEMBL2664571.213C17H12ClN3O5S405.827127405.82-1.68118.960.65N4CS(=O)(=O)c1ccc(C(=O)c2ccc(-n3ncc(=O)[nH]c3=O)cc2Cl)cc1 RDKit 2D 27 29 0 0 0 0 0 0 0 0999 V2000 5.2792 -2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -2.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2792 -1.4500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3125 -2.0500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8625 -5.9417 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7875 -4.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3125 -1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -2.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7875 -4.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -3.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3042 -3.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3417 -5.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7542 -2.3417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3042 -5.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4000 -5.4625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3792 -6.2417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3042 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -5.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -0.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3417 -5.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8250 -5.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8167 -4.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3042 -5.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7417 -4.1417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.8625 -6.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 2 1 0 5 14 1 0 6 13 1 0 7 9 1 0 8 2 1 0 9 3 1 0 10 6 1 0 11 12 1 0 12 8 2 0 13 19 2 0 14 23 2 0 15 1 2 0 16 10 1 0 17 5 2 0 18 5 2 0 19 8 1 0 20 10 2 0 21 9 2 0 22 24 2 0 23 25 1 0 24 16 1 0 25 16 2 0 26 11 1 0 27 5 1 0 4 7 2 0 11 6 2 0 22 14 1 0 M END > <chembl_id> CHEMBL266457 > <chembl_pref_name> NoneInChI=1S/C17H12ClN3O5S/c1-27(25,26)12-5-2-10(3-6-12)16(23)13-7-4-11(8-14(13)18)21-17(24)20-15(22)9-19-21/h2-9H,1H3,(H,20,22,24)NKQAZJTVQHGKAX-UHFFFAOYSA-NSmall molecule-1-1MOL-1-1-1-1-1CHEMBL6214CHEMBL6214CHEMBL6214CHEMBL62142.533C17H12ClN3O3S373.826125373.82-1.6884.820.56N4CSc1ccc(C(=O)c2ccc(-n3ncc(=O)[nH]c3=O)cc2Cl)cc1 RDKit 2D 25 27 0 0 0 0 0 0 0 0999 V2000 6.3417 -2.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8542 -2.7250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3417 -1.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3750 -2.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8500 -4.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3750 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8542 -3.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8542 -1.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8500 -5.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3292 -4.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3292 -3.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3667 -4.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8167 -2.7167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3667 -5.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3667 -3.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3292 -5.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8542 -0.9250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3667 -6.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8792 -5.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8042 -4.5167 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.4042 -6.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9250 -6.3167 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.4042 -5.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8875 -6.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9250 -6.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 2 1 0 5 12 1 0 6 8 1 0 7 2 1 0 8 3 1 0 9 5 1 0 10 11 1 0 11 7 2 0 12 15 2 0 13 1 2 0 14 9 1 0 15 7 1 0 16 9 2 0 17 8 2 0 18 14 2 0 19 14 1 0 20 10 1 0 21 23 1 0 22 21 1 0 23 19 2 0 24 18 1 0 25 22 1 0 4 6 2 0 10 5 2 0 24 21 2 0 M END > <chembl_id> CHEMBL6214 > <chembl_pref_name> NoneInChI=1S/C17H12ClN3O3S/c1-25-12-5-2-10(3-6-12)16(23)13-7-4-11(8-14(13)18)21-17(24)20-15(22)9-19-21/h2-9H,1H3,(H,20,22,24)AHSGSKZYZFQYPJ-UHFFFAOYSA-NSmall molecule-1-1MOL-1-1-1-1-1CHEMBL6222CHEMBL6222CHEMBL6222CHEMBL62222.463C16H9Cl2N3O3362.175124362.17-1.5684.820.73N3O=C(c1ccc(Cl)cc1)c1ccc(-n2ncc(=O)[nH]c2=O)cc1Cl RDKit 2D 24 26 0 0 0 0 0 0 0 0999 V2000 6.3417 -2.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8542 -2.7250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3417 -1.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3750 -2.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8500 -4.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3750 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8542 -3.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8542 -1.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8500 -5.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3292 -4.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3292 -3.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3667 -4.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8167 -2.7167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3667 -5.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3667 -3.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3292 -5.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8542 -0.9250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3667 -6.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8792 -5.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8042 -4.5167 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.4042 -6.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8875 -6.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4042 -5.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9250 -6.3167 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 2 1 0 5 12 1 0 6 8 1 0 7 2 1 0 8 3 1 0 9 5 1 0 10 11 1 0 11 7 2 0 12 15 2 0 13 1 2 0 14 9 1 0 15 7 1 0 16 9 2 0 17 8 2 0 18 14 2 0 19 14 1 0 20 10 1 0 21 23 1 0 22 18 1 0 23 19 2 0 24 21 1 0 4 6 2 0 10 5 2 0 22 21 2 0 M END > <chembl_id> CHEMBL6222 > <chembl_pref_name> NoneInChI=1S/C16H9Cl2N3O3/c17-10-3-1-9(2-4-10)15(23)12-6-5-11(7-13(12)18)21-16(24)20-14(22)8-19-21/h1-8H,(H,20,22,24)NIRBVFLCQJVJOQ-UHFFFAOYSA-NSmall molecule-1-1MOL-1-1-1-1-1CHEMBL6206CHEMBL6206CHEMBL6206CHEMBL62064.502C16H13BrO2317.18219317.180.5226.300.72N1O=C1O/C(=C/Br)CCC1c1cccc2ccccc12 RDKit 2D 19 21 0 0 0 0 0 0 0 0999 V2000 -3.6295 -7.5881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6295 -8.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9173 -8.8215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2053 -8.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2053 -7.5881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9173 -7.1714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4896 -7.1777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3452 -7.1777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4872 -8.8256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0631 -9.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0599 -8.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7743 -8.4131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7807 -10.0651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4911 -9.6548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1979 -10.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2002 -10.8826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4897 -11.2929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7768 -10.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0585 -7.5923 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 9 14 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 9 12 2 0 13 10 1 0 10 11 2 0 11 12 1 0 4 9 1 0 13 14 2 0 5 7 2 0 1 2 1 0 1 8 2 0 1 6 1 0 8 19 1 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > <chembl_id> CHEMBL6206 > <chembl_pref_name> BROMOENOL LACTONEInChI=1S/C16H13BrO2/c17-10-12-8-9-15(16(18)19-12)14-7-3-5-11-4-1-2-6-13(11)14/h1-7,10,15H,8-9H2/b12-10+BYUCSFWXCMTYOI-ZRDIBKRKSA-NSmall molecule-1BROMOENOL LACTONE-1MOL-1-1-1-1-1CHEMBL6223CHEMBL6223CHEMBL6223CHEMBL62234.542C16H13IO2364.18219364.180.4926.300.55N1O=C1O/C(=C/I)CCC1c1cccc2ccccc12 RDKit 2D 19 21 0 0 0 0 0 0 0 0999 V2000 3.4042 -4.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 -3.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 -4.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9250 -3.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9250 -2.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 -4.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 -3.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9250 -4.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 -4.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4417 -2.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 -3.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 -4.0625 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 4.4417 -3.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 -2.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9667 -3.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9667 -2.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4417 -1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 -1.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9250 -1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 2 1 0 5 4 1 0 6 3 1 0 7 2 1 0 8 1 2 0 9 6 2 0 10 5 2 0 11 6 1 0 12 9 1 0 13 4 2 0 14 5 1 0 15 13 1 0 16 15 2 0 17 10 1 0 18 14 2 0 19 18 1 0 7 11 1 0 10 16 1 0 19 17 2 0 M END > <chembl_id> CHEMBL6223 > <chembl_pref_name> NoneInChI=1S/C16H13IO2/c17-10-12-8-9-15(16(18)19-12)14-7-3-5-11-4-1-2-6-13(11)14/h1-7,10,15H,8-9H2/b12-10+ZJGPRRLHNMNINO-ZRDIBKRKSA-NSmall molecule-1-1MOL-1-1-1-1-1CHEMBL269758CHEMBL269758CHEMBL269758CHEMBL2697583.782C18H14O2262.31220262.310.5226.300.58N1C#C/C=C1\CCC(c2cccc3ccccc23)C(=O)O1 RDKit 2D 20 22 0 0 0 0 0 0 0 0999 V2000 3.4042 -4.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 -3.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 -4.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9250 -3.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9250 -2.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 -4.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 -4.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8042 -3.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 -3.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9250 -4.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 -4.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4417 -2.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 -3.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4417 -3.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 -2.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9667 -3.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9667 -2.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4417 -1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 -1.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9250 -1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 2 1 0 5 4 1 0 6 11 1 0 7 3 1 0 8 6 3 0 9 2 1 0 10 1 2 0 11 7 2 0 12 5 2 0 13 7 1 0 14 4 2 0 15 5 1 0 16 14 1 0 17 16 2 0 18 12 1 0 19 15 2 0 20 19 1 0 13 9 1 0 17 12 1 0 18 20 2 0 M END > <chembl_id> CHEMBL269758 > <chembl_pref_name> NoneInChI=1S/C18H14O2/c1-2-6-14-11-12-17(18(19)20-14)16-10-5-8-13-7-3-4-9-15(13)16/h1,3-10,17H,11-12H2/b14-6+NHOIHEBFAKOZIE-MKMNVTDBSA-NSmall molecule-1-1MOL-1-1-1-1-1CHEMBL6228CHEMBL6228CHEMBL6228CHEMBL62284.542C16H13IO2364.18219364.180.4926.300.55N1O=C1O/C(=C\I)CCC1c1cccc2ccccc12 RDKit 2D 19 21 0 0 0 0 0 0 0 0999 V2000 3.4042 -4.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 -3.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 -4.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9250 -3.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9250 -2.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 -4.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 -3.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9250 -4.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 -4.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4417 -2.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 -3.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8417 -4.9625 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 4.4417 -3.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 -2.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9667 -3.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9667 -2.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4417 -1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 -1.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9250 -1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 2 1 0 5 4 1 0 6 3 1 0 7 2 1 0 8 1 2 0 9 6 2 0 10 5 2 0 11 6 1 0 12 9 1 0 13 4 2 0 14 5 1 0 15 13 1 0 16 15 2 0 17 10 1 0 18 14 2 0 19 18 1 0 7 11 1 0 10 16 1 0 19 17 2 0 M END > <chembl_id> CHEMBL6228 > <chembl_pref_name> NoneInChI=1S/C16H13IO2/c17-10-12-8-9-15(16(18)19-12)14-7-3-5-11-4-1-2-6-13(11)14/h1-7,10,15H,8-9H2/b12-10-ZJGPRRLHNMNINO-BENRWUELSA-NSmall molecule-1-1MOL-1-1-1-1-1CHEMBL268365CHEMBL268365CHEMBL268365CHEMBL2683651.153C16H11N3O3293.285122293.28-1.0484.820.73N3O=C(c1ccccc1)c1ccc(-n2ncc(=O)[nH]c2=O)cc1 RDKit 2D 22 24 0 0 0 0 0 0 0 0999 V2000 6.3417 -2.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8542 -2.7250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3417 -1.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3750 -2.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3750 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8542 -1.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8500 -5.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8542 -3.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8167 -2.7167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8500 -4.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8542 -0.9250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3292 -5.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3667 -5.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3667 -3.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3292 -3.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3292 -4.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3667 -4.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3667 -6.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8792 -5.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4042 -5.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8875 -6.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4042 -6.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 2 1 0 5 6 1 0 6 3 1 0 7 10 1 0 8 2 1 0 9 1 2 0 10 16 2 0 11 6 2 0 12 7 2 0 13 7 1 0 14 8 1 0 15 8 2 0 16 15 1 0 17 14 2 0 18 13 2 0 19 13 1 0 20 19 2 0 21 18 1 0 22 20 1 0 4 5 2 0 10 17 1 0 21 22 2 0 M END > <chembl_id> CHEMBL268365 > <chembl_pref_name> NoneInChI=1S/C16H11N3O3/c20-14-10-17-19(16(22)18-14)13-8-6-12(7-9-13)15(21)11-4-2-1-3-5-11/h1-10H,(H,18,20,22)KXRCWAXGSZBUMP-UHFFFAOYSA-NSmall molecule-1-1MOL-1-1-1-1-1CHEMBL6230CHEMBL6230CHEMBL6230CHEMBL62302.313C16H11Cl2N3O3364.195224364.19-1.1287.980.75N3O=c1cnn(-c2ccc(C(O)c3ccc(Cl)cc3)c(Cl)c2)c(=O)[nH]1 RDKit 2D 24 26 0 0 0 0 0 0 0 0999 V2000 3.5250 -1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0375 -1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 -0.6125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5542 -1.2125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0292 -3.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5542 -0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0375 -2.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0375 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5125 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 -2.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0292 -3.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5542 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 -1.5042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5542 -4.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5542 -2.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0375 0.2875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5500 -4.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0667 -3.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9917 -3.3042 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5125 -4.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5875 -4.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0667 -5.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5875 -4.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1042 -5.1042 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 2 1 0 5 12 1 0 6 8 1 0 7 2 1 0 8 3 1 0 9 10 1 0 10 7 2 0 11 5 1 0 12 15 2 0 13 1 2 0 14 11 1 0 15 7 1 0 16 8 2 0 17 14 2 0 18 14 1 0 19 9 1 0 20 11 1 0 21 23 1 0 22 17 1 0 23 18 2 0 24 21 1 0 4 6 2 0 9 5 2 0 22 21 2 0 M END > <chembl_id> CHEMBL6230 > <chembl_pref_name> NoneInChI=1S/C16H11Cl2N3O3/c17-10-3-1-9(2-4-10)15(23)12-6-5-11(7-13(12)18)21-16(24)20-14(22)8-19-21/h1-8,15,23H,(H,20,22,24)PDYOESYMTUGYJT-UHFFFAOYSA-NSmall molecule-1-1MOL-1-1-1-1-1CHEMBL6254CHEMBL6254CHEMBL6254CHEMBL62541.813C16H10ClN3O3327.735123327.73-1.4484.820.74N3O=C(c1ccccc1)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl RDKit 2D 23 25 0 0 0 0 0 0 0 0999 V2000 4.1292 -2.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 -3.0542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1292 -2.1542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1667 -2.7542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1167 -4.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1667 -2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6000 -4.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 -3.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1250 -3.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 -4.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6125 -3.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 -4.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1625 -3.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6000 -5.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 -1.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1625 -4.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 -5.4542 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1167 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1167 -6.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 -6.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6000 -6.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 2 1 0 5 10 1 0 6 9 1 0 7 5 1 0 8 2 1 0 9 3 1 0 10 8 2 0 11 17 1 0 12 1 2 0 13 7 2 0 14 8 1 0 15 7 1 0 16 9 2 0 17 14 2 0 18 11 1 0 19 15 2 0 20 15 1 0 21 20 2 0 22 19 1 0 23 21 1 0 4 6 2 0 5 11 2 0 23 22 2 0 M END > <chembl_id> CHEMBL6254 > <chembl_pref_name> NoneInChI=1S/C16H10ClN3O3/c17-13-7-6-11(20-16(23)19-14(21)9-18-20)8-12(13)15(22)10-4-2-1-3-5-10/h1-9H,(H,19,21,23)IRMUFUSLSOVJAG-UHFFFAOYSA-NSmall molecule-1-1MOL-1-1-1-1-1CHEMBL6268CHEMBL6268CHEMBL6268CHEMBL62681.313C17H15N3O3309.325223309.32-0.9487.980.76N3Cc1cc(-n2ncc(=O)[nH]c2=O)ccc1C(O)c1ccccc1 RDKit 2D 23 25 0 0 0 0 0 0 0 0999 V2000 3.5250 -1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0375 -1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 -0.6125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5542 -1.2125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5542 -0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0375 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0375 -2.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0292 -3.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5125 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0292 -3.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 -2.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5542 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 -1.5042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5542 -2.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0375 0.2875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5542 -4.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5125 -4.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9917 -3.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0667 -3.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5500 -4.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0667 -5.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5875 -4.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5875 -4.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 2 1 0 5 6 1 0 6 3 1 0 7 2 1 0 8 12 1 0 9 11 1 0 10 8 1 0 11 7 2 0 12 14 2 0 13 1 2 0 14 7 1 0 15 6 2 0 16 10 1 0 17 10 1 0 18 9 1 0 19 16 1 0 20 16 2 0 21 20 1 0 22 19 2 0 23 21 2 0 4 5 2 0 9 8 2 0 22 23 1 0 M END > <chembl_id> CHEMBL6268 > <chembl_pref_name> NoneInChI=1S/C17H15N3O3/c1-11-9-13(20-17(23)19-15(21)10-18-20)7-8-14(11)16(22)12-5-3-2-4-6-12/h2-10,16,22H,1H3,(H,19,21,23)YWQVTKJCJCEWGL-UHFFFAOYSA-NSmall molecule-1-1MOL-1-1-1-1-1CHEMBL414196CHEMBL414196CHEMBL414196CHEMBL4141962.683C24H27N5O3433.517132433.51-0.8993.810.66N5COc1cc2nc(N3CCN(C(=O)C4CC4c4ccccc4)CC3)nc(N)c2cc1OC RDKit 2D 32 36 0 0 0 0 0 0 0 0999 V2000 5.5375 -0.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9667 -1.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9750 -2.2542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3625 -0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5417 -2.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9417 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2625 -2.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 -1.0167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5417 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6792 -1.0125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1042 -0.1792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1708 -2.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1708 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8833 -2.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8833 -1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8167 1.0583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0750 0.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4000 -1.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6792 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1125 -1.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 -3.4917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6000 -2.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5958 -1.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7875 -0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0625 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3125 -1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3125 -2.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7750 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4917 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4917 1.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 11 1 0 3 2 1 0 4 1 1 0 5 1 1 0 6 10 1 0 7 1 1 0 8 3 2 0 9 2 2 0 10 9 1 0 11 19 1 0 12 5 1 0 13 6 2 0 14 10 2 0 15 16 2 0 16 14 1 0 17 5 2 0 18 4 1 0 19 22 1 0 20 21 1 0 21 12 1 0 22 12 1 0 23 8 1 0 24 15 1 0 25 16 1 0 26 18 2 0 27 18 1 0 28 25 1 0 29 24 1 0 30 27 2 0 31 26 1 0 32 30 1 0 7 4 1 0 20 11 1 0 31 32 2 0 6 8 1 0 13 15 1 0 M END > <chembl_id> CHEMBL414196 > <chembl_pref_name> NoneInChI=1S/C24H27N5O3/c1-31-20-13-18-19(14-21(20)32-2)26-24(27-22(18)25)29-10-8-28(9-11-29)23(30)17-12-16(17)15-6-4-3-5-7-15/h3-7,13-14,16-17H,8-12H2,1-2H3,(H2,25,26,27)QSRCXSDOJVDQBI-UHFFFAOYSA-NSmall molecule-1-1MOL-120/chembl/api/data/molecule?limit=20&offset=20&molecule_properties__num_ro5_violations=01935757