A01AD05B01AC06N02BA01N02BA51N02BA7122aspirinaspirinDailyMedTrue19504.0CHEMBL25CHEMBL25CHEMBL25CHEMBL251.311C9H8O4180.163113180.160.1263.600.55N2CC(=O)Oc1ccccc1C(=O)O RDKit 2D 13 13 0 0 0 0 0 0 0 0999 V2000 19.8052 -4.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8040 -5.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5121 -5.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2217 -5.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2189 -4.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5103 -3.8669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5078 -3.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2143 -2.6390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7989 -2.6432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.9250 -3.8609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.6343 -4.2668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3405 -3.8556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6374 -5.0840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 7 9 2 0 5 10 1 0 10 11 1 0 11 12 1 0 11 13 2 0 M END > <chembl_id> CHEMBL25 > <chembl_pref_name> ASPIRINInChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)BSYNRYMUTXBXSQ-UHFFFAOYSA-NSmall molecule1TrueASPIRINMOLTrue-1-1-1-1CHEMBL7666CHEMBL7666CHEMBL7666CHEMBL76665.025C26H18N2O5438.445233438.44-0.401101.250.23N5CC(=O)Oc1ccccc1C(=O)Oc1ccc2[nH]c(C(=O)c3cc4ccccc4[nH]3)cc2c1 RDKit 2D 33 37 0 0 0 0 0 0 0 0999 V2000 5.5625 -2.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9917 -2.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 -2.4542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2750 -2.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7042 -2.4500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2667 -1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5542 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5542 -1.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1292 -1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1292 -2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5542 0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4250 -2.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4292 -1.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9792 -0.8042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2750 0.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2792 1.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4167 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2625 -2.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 -1.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2875 -3.2667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9917 1.6583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4167 -2.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 -2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1583 -1.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1583 0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1375 -2.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1417 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5625 1.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8708 -0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8708 0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8542 -2.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8542 -1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 3 1 1 0 4 1 1 0 5 2 1 0 6 15 1 0 7 6 1 0 8 1 2 0 9 2 2 0 10 8 1 0 11 3 1 0 12 7 2 0 13 5 1 0 14 9 1 0 15 20 1 0 16 12 1 0 17 16 1 0 18 10 2 0 19 6 2 0 20 18 1 0 21 4 2 0 22 17 2 0 23 11 2 0 24 23 1 0 25 7 1 0 26 12 1 0 27 13 2 0 28 14 2 0 29 17 1 0 30 25 2 0 31 30 1 0 32 27 1 0 33 28 1 0 11 10 1 0 13 14 1 0 24 20 2 0 32 33 2 0 31 26 2 0 M END > <chembl_id> CHEMBL7666 > <chembl_pref_name> NoneInChI=1S/C26H18N2O5/c1-15(29)32-24-9-5-3-7-19(24)26(31)33-18-10-11-21-17(12-18)14-23(28-21)25(30)22-13-16-6-2-4-8-20(16)27-22/h2-14,27-28H,1H3RHXXBOQPXFFPIG-UHFFFAOYSA-NSmall molecule-1-1MOL-1-1-1-1-1CHEMBL10222CHEMBL10222CHEMBL10222CHEMBL102224.852C28H34O10530.571038530.57-0.141135.410.38N6CC(C)(C)C(=O)Oc1ccc(C(=O)OCc2cc(=O)c(OC(=O)C(C)(C)C)co2)c(OC(=O)C(C)(C)C)c1 RDKit 2D 38 39 0 0 0 0 0 0 0 0999 V2000 0.8667 -1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1542 -2.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1542 -1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5792 -1.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5583 -1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4292 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 -1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0167 -1.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1542 -1.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4417 -3.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4375 -1.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 -2.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 -2.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5792 -3.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8667 -1.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3000 -1.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8750 -3.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2708 -1.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1417 -0.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7292 -1.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7292 -2.6042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5875 -1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5583 -2.6042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7167 -0.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0167 -2.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5792 -0.5417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4417 -3.8417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 -3.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5875 -2.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1417 0.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3625 -0.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6875 -0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2708 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9875 -1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8625 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4417 -1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7250 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9417 -2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 10 1 0 3 2 1 0 4 1 1 0 5 9 1 0 6 11 1 0 7 4 1 0 8 16 1 0 9 1 1 0 10 21 1 0 11 3 1 0 12 1 2 0 13 14 1 0 14 12 1 0 15 3 2 0 16 22 1 0 17 2 2 0 18 5 1 0 19 6 1 0 20 8 1 0 21 28 1 0 22 29 2 0 23 5 2 0 24 6 2 0 25 8 2 0 26 4 2 0 27 10 2 0 28 13 1 0 29 17 1 0 30 19 1 0 31 19 1 0 32 18 1 0 33 18 1 0 34 18 1 0 35 19 1 0 36 20 1 0 37 20 1 0 38 20 1 0 7 13 2 0 22 15 1 0 M END > <chembl_id> CHEMBL10222 > <chembl_pref_name> NoneInChI=1S/C28H34O10/c1-26(2,3)23(31)36-16-10-11-18(20(13-16)37-24(32)27(4,5)6)22(30)35-14-17-12-19(29)21(15-34-17)38-25(33)28(7,8)9/h10-13,15H,14H2,1-9H3GJIUOAJONOOFSO-UHFFFAOYSA-NSmall molecule-1-1MOL-1-1-1-1-1CHEMBL10008CHEMBL10008CHEMBL10008CHEMBL100083.902C23H26O8430.45831430.45-0.20109.110.52N5CC(C)(C)C(=O)Oc1ccccc1C(=O)OCc1cc(=O)c(OC(=O)C(C)(C)C)co1 RDKit 2D 31 32 0 0 0 0 0 0 0 0999 V2000 0.8667 -1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1542 -2.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5792 -1.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5583 -1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4292 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 -1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1542 -1.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4417 -3.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1542 -1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 -2.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4375 -1.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 -2.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5792 -3.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2708 -1.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1417 -0.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7292 -2.6042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7167 -0.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5583 -2.6042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5792 -0.5417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4417 -3.8417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 -3.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8750 -3.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8667 -1.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2708 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9875 -1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6875 -0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8625 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1417 0.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3625 -0.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5875 -2.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5875 -1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 8 1 0 3 1 1 0 4 7 1 0 5 11 1 0 6 3 1 0 7 1 1 0 8 16 1 0 9 2 1 0 10 1 2 0 11 9 1 0 12 13 1 0 13 10 1 0 14 4 1 0 15 5 1 0 16 21 1 0 17 5 2 0 18 4 2 0 19 3 2 0 20 8 2 0 21 12 1 0 22 2 2 0 23 9 2 0 24 14 1 0 25 14 1 0 26 14 1 0 27 15 1 0 28 15 1 0 29 15 1 0 30 22 1 0 31 30 2 0 6 12 2 0 31 23 1 0 M END > <chembl_id> CHEMBL10008 > <chembl_pref_name> NoneInChI=1S/C23H26O8/c1-22(2,3)20(26)30-17-10-8-7-9-15(17)19(25)29-12-14-11-16(24)18(13-28-14)31-21(27)23(4,5)6/h7-11,13H,12H2,1-6H3UEFQXMVHRWHUDT-UHFFFAOYSA-NSmall molecule-1-1MOL-1-1-1-1-1CHEMBL416921CHEMBL416921CHEMBL416921CHEMBL4169211.612C14H13N3O6319.27823319.27-0.61113.560.36N5CC(=O)Oc1ccccc1C(=O)OCc1cnc([N+](=O)[O-])n1C RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 7.5000 0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9167 0.7458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1167 -0.5792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3167 0.2833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1792 0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3042 -0.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0167 0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5917 0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5542 1.4333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8292 -0.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8250 1.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7542 0.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6167 1.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4500 0.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9792 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 2.6333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0500 1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3667 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1292 1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6667 -1.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9375 -0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 2 0 4 1 1 0 5 2 1 0 6 8 1 0 7 3 1 0 8 13 1 0 9 6 2 0 10 9 1 0 11 4 1 0 12 10 1 0 13 15 1 0 14 4 2 0 15 5 1 0 16 8 2 0 17 12 2 0 18 2 1 0 19 6 1 0 20 9 1 0 21 12 1 0 22 19 2 0 23 22 1 0 7 5 2 0 23 20 2 0 M CHG 2 4 1 11 -1 M END > <chembl_id> CHEMBL416921 > <chembl_pref_name> NoneInChI=1S/C14H13N3O6/c1-9(18)23-12-6-4-3-5-11(12)13(19)22-8-10-7-15-14(16(10)2)17(20)21/h3-7H,8H2,1-2H3YJYFDCPXMUJMGA-UHFFFAOYSA-NSmall molecule-1-1MOL-1-1-1-1-1CHEMBL25178CHEMBL25178CHEMBL25178CHEMBL251786.165C29H20O8S528.547138528.54-0.202120.110.15N7CC(=O)Oc1cc(S(=O)(=O)Oc2ccc(-c3ccc(-c4coc5ccccc45)cc3)cc2)ccc1C(=O)O RDKit 2D 38 42 0 0 0 0 0 0 0 0999 V2000 7.9292 -3.0250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7167 -2.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1625 -5.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5792 -4.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2417 -3.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3417 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2167 -1.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1667 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 -2.8917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5750 -5.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -2.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4042 -4.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3250 -5.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -3.7292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7542 -3.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5417 -2.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4292 -2.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8167 -3.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9167 -4.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1917 -2.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0250 -2.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1042 -6.5917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4125 -3.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9667 -3.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9375 -1.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7625 -1.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7917 -3.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4125 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4500 -3.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6667 -2.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3917 -5.9667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2750 -3.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2375 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3750 -0.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6542 -3.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1833 -1.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0333 -0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 16 1 0 3 13 1 0 4 8 1 0 5 2 2 0 6 1 1 0 7 2 1 0 8 6 2 0 9 5 1 0 10 3 1 0 11 1 1 0 12 4 1 0 13 19 2 0 14 1 2 0 15 1 2 0 16 24 2 0 17 7 2 0 18 12 1 0 19 6 1 0 20 21 1 0 21 28 1 0 22 10 2 0 23 18 2 0 24 27 1 0 25 26 2 0 26 20 1 0 27 20 2 0 28 33 2 0 29 32 1 0 30 11 1 0 31 10 1 0 32 30 2 0 33 30 1 0 34 7 1 0 35 18 1 0 36 17 1 0 37 34 2 0 38 37 1 0 4 3 2 0 21 29 2 0 25 16 1 0 17 9 1 0 38 36 2 0 M END > <chembl_id> CHEMBL25178 > <chembl_pref_name> NoneInChI=1S/C29H20O8S/c1-18(30)36-28-16-23(14-15-25(28)29(31)32)38(33,34)37-22-12-10-20(11-13-22)19-6-8-21(9-7-19)26-17-35-27-5-3-2-4-24(26)27/h2-17H,1H3,(H,31,32)JGPIMECYDMFQMF-UHFFFAOYSA-NSmall molecule-1-1MOL-1-1-1-1-1CHEMBL27902CHEMBL27902CHEMBL27902CHEMBL279020.981C26H32N2O10532.5510238532.551.181163.400.27N9CC(=O)NC1CC(=O)OC1C(OC(C)=O)C(=O)NC(CC(C)C)C1Cc2cccc(OC(C)=O)c2C(=O)O1 RDKit 2D 38 40 0 0 0 0 0 0 0 0999 V2000 2.8792 -2.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4667 -2.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 -2.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9875 -3.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 -3.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4000 -2.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5375 -3.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0500 -3.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 -2.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 -2.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6375 -4.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4292 -2.9792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9375 -3.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4000 -2.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6625 -2.4500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9167 -3.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4667 -2.3792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 -3.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 -1.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2292 -2.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1625 -1.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3167 -1.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8750 -1.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 -3.8792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8792 -4.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9125 -3.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6792 -2.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5542 -1.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3125 -0.5792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 -3.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3167 -2.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3167 -2.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 -4.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3542 -1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4542 -1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7917 -1.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3792 -4.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8750 -3.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 3 1 1 0 4 2 1 0 5 12 1 0 6 1 1 0 7 4 1 0 8 4 1 0 9 3 1 0 10 3 2 0 11 8 1 0 12 16 1 0 13 7 1 0 14 6 1 0 15 7 1 0 16 14 1 0 17 2 1 0 18 14 1 0 19 10 1 0 20 15 1 0 21 17 1 0 22 19 1 0 23 1 2 0 24 5 2 0 25 11 2 0 26 16 1 0 27 20 2 0 28 21 2 0 29 22 2 0 30 9 2 0 31 10 1 0 32 31 2 0 33 26 1 0 34 20 1 0 35 21 1 0 36 22 1 0 37 33 1 0 38 33 1 0 9 18 1 0 32 30 1 0 11 13 1 0 M END > <chembl_id> CHEMBL27902 > <chembl_pref_name> NoneInChI=1S/C26H32N2O10/c1-12(2)9-17(20-10-16-7-6-8-19(35-14(4)30)22(16)26(34)37-20)28-25(33)24(36-15(5)31)23-18(27-13(3)29)11-21(32)38-23/h6-8,12,17-18,20,23-24H,9-11H2,1-5H3,(H,27,29)(H,28,33)ALGDHDLZCBVLPT-UHFFFAOYSA-NSmall molecule1-1-1MOL-1-1-1-1-1CHEMBL417336CHEMBL417336CHEMBL417336CHEMBL4173362.912C21H21NO5367.404127367.40-0.6183.910.63N6O=C(O)c1ccccc1OC(=O)C1CCCN1C(=O)CCc1ccccc1 RDKit 2D 27 29 0 0 0 0 0 0 0 0999 V2000 1.3000 -3.1542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3375 -3.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8917 -2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8167 -2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3000 -3.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -2.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3792 -3.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8917 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3375 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8167 -4.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4042 -1.9417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7792 -4.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7792 -2.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3667 -1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7792 -4.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4125 -3.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8167 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2542 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3750 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7792 -2.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2583 -4.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2542 -5.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4167 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8917 -4.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2583 -5.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7833 -4.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7833 -5.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 3 7 1 0 4 1 1 0 5 1 1 0 6 2 1 0 7 6 1 0 8 3 1 0 9 2 2 0 10 5 2 0 11 8 2 0 12 5 1 0 13 1 1 0 14 8 1 0 15 12 1 0 16 3 2 0 17 4 1 0 18 15 1 0 19 7 2 0 20 13 1 0 21 18 2 0 22 18 1 0 23 24 2 0 24 19 1 0 25 22 2 0 26 21 1 0 27 25 1 0 20 17 1 0 27 26 2 0 16 23 1 0 M END > <chembl_id> CHEMBL417336 > <chembl_pref_name> NoneInChI=1S/C21H21NO5/c23-19(13-12-15-7-2-1-3-8-15)22-14-6-10-17(22)21(26)27-18-11-5-4-9-16(18)20(24)25/h1-5,7-9,11,17H,6,10,12-14H2,(H,24,25)WOPPQKAKMQEHIV-UHFFFAOYSA-NSmall molecule-1-1MOL-1-1-1-1-1CHEMBL291295CHEMBL291295CHEMBL291295CHEMBL2912952.522C20H19NO5353.374126353.37-0.7383.910.66N5O=C(O)c1ccccc1OC(=O)C1CCCN1C(=O)Cc1ccccc1 RDKit 2D 26 28 0 0 0 0 0 0 0 0999 V2000 2.1875 -2.3667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1875 -2.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2250 -2.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7792 -2.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 -2.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7417 -2.0667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2667 -2.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7792 -1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6667 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 -3.2667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2250 -2.9667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2917 -1.1625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6667 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 -1.1667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1417 -2.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3000 -2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 -1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2625 -2.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6667 -1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1500 -2.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6292 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3042 -2.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7792 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1125 -2.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6292 -2.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1125 -2.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 5 1 0 4 7 1 0 5 1 1 0 6 3 1 0 7 6 1 0 8 4 1 0 9 2 1 0 10 2 2 0 11 3 2 0 12 8 2 0 13 1 1 0 14 8 1 0 15 9 1 0 16 4 2 0 17 5 1 0 18 7 2 0 19 13 1 0 20 15 2 0 21 15 1 0 22 23 2 0 23 18 1 0 24 21 2 0 25 20 1 0 26 24 1 0 19 17 1 0 26 25 2 0 16 22 1 0 M END > <chembl_id> CHEMBL291295 > <chembl_pref_name> NoneInChI=1S/C20H19NO5/c22-18(13-14-7-2-1-3-8-14)21-12-6-10-16(21)20(25)26-17-11-5-4-9-15(17)19(23)24/h1-5,7-9,11,16H,6,10,12-13H2,(H,23,24)AZHQHZNUAUWFQZ-UHFFFAOYSA-NSmall molecule-1-1MOL-1-1-1-1-1CHEMBL39447CHEMBL39447CHEMBL39447CHEMBL394472.362C20H19NO6369.375127369.37-0.9493.140.62N6O=C(O)c1ccccc1OC(=O)C1CCCN1C(=O)COc1ccccc1 RDKit 2D 27 29 0 0 0 0 0 0 0 0999 V2000 1.2667 -2.6542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 -2.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8625 -2.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7875 -2.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2667 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 -2.3542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3500 -2.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8625 -1.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 -3.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7875 -3.5542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3792 -1.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -4.1542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7542 -2.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3417 -1.4542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2292 -4.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3792 -2.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7917 -1.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3417 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7542 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2875 -4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2292 -5.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3875 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8667 -3.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2875 -5.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8083 -4.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8125 -5.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 3 7 1 0 4 1 1 0 5 1 1 0 6 2 1 0 7 6 1 0 8 3 1 0 9 2 2 0 10 5 1 0 11 5 2 0 12 8 2 0 13 10 1 0 14 1 1 0 15 8 1 0 16 13 1 0 17 3 2 0 18 4 1 0 19 7 2 0 20 14 1 0 21 16 2 0 22 16 1 0 23 24 2 0 24 19 1 0 25 22 2 0 26 21 1 0 27 25 1 0 20 18 1 0 27 26 2 0 17 23 1 0 M END > <chembl_id> CHEMBL39447 > <chembl_pref_name> NoneInChI=1S/C20H19NO6/c22-18(13-26-14-7-2-1-3-8-14)21-12-6-10-16(21)20(25)27-17-11-5-4-9-15(17)19(23)24/h1-5,7-9,11,16H,6,10,12-13H2,(H,23,24)YJMNKXMHBPDOET-UHFFFAOYSA-NSmall molecule-1-1MOL-1-1-1-1-1CHEMBL39200CHEMBL39200CHEMBL39200CHEMBL392002.802C22H23NO6397.435229397.43-0.50104.140.55N7O=C(O)c1ccccc1OC(=O)C1CCCN1C(=O)CCC(O)c1ccccc1 RDKit 2D 29 31 0 0 0 0 0 0 0 0999 V2000 1.4875 -0.3542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5250 -0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0792 -0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 -0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4875 -0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0417 -0.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 -0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0792 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5250 -0.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 -1.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5917 0.8583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 -1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4417 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4417 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 -0.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5542 0.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 -0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0750 -1.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5625 -0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0833 -3.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9625 -3.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 -0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0792 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9625 -3.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0833 -3.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4417 -3.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 3 7 1 0 4 1 1 0 5 1 1 0 6 2 1 0 7 6 1 0 8 3 1 0 9 2 2 0 10 5 1 0 11 5 2 0 12 8 2 0 13 10 1 0 14 13 1 0 15 14 1 0 16 1 1 0 17 8 1 0 18 3 2 0 19 4 1 0 20 14 1 0 21 7 2 0 22 16 1 0 23 15 2 0 24 15 1 0 25 26 2 0 26 21 1 0 27 24 2 0 28 23 1 0 29 27 1 0 22 19 1 0 18 25 1 0 29 28 2 0 M END > <chembl_id> CHEMBL39200 > <chembl_pref_name> NoneInChI=1S/C22H23NO6/c24-18(15-7-2-1-3-8-15)12-13-20(25)23-14-6-10-17(23)22(28)29-19-11-5-4-9-16(19)21(26)27/h1-5,7-9,11,17-18,24H,6,10,12-14H2,(H,26,27)GVVIUPKACUDUER-UHFFFAOYSA-NSmall molecule-1-1MOL-1-1-1-1-1CHEMBL288932CHEMBL288932CHEMBL288932CHEMBL2889322.721C18H23NO5333.384124333.38-0.7983.910.68N4CC(C)(C)CC(=O)N1CCCC1C(=O)Oc1ccccc1C(=O)O RDKit 2D 24 25 0 0 0 0 0 0 0 0999 V2000 0.6042 -5.3667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6042 -5.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6417 -5.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1917 -5.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 -5.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1625 -5.0667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6792 -5.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1917 -4.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0792 -6.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 -6.2667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6417 -5.9667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 -4.1625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0792 -6.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0875 -5.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 -4.1667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7167 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1250 -4.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6792 -5.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0875 -4.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4375 -7.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6000 -7.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4958 -6.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7167 -5.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2000 -6.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 5 1 0 4 7 1 0 5 1 1 0 6 3 1 0 7 6 1 0 8 4 1 0 9 2 1 0 10 2 2 0 11 3 2 0 12 8 2 0 13 9 1 0 14 1 1 0 15 8 1 0 16 4 2 0 17 5 1 0 18 7 2 0 19 14 1 0 20 13 1 0 21 13 1 0 22 13 1 0 23 24 2 0 24 18 1 0 19 17 1 0 23 16 1 0 M END > <chembl_id> CHEMBL288932 > <chembl_pref_name> NoneInChI=1S/C18H23NO5/c1-18(2,3)11-15(20)19-10-6-8-13(19)17(23)24-14-9-5-4-7-12(14)16(21)22/h4-5,7,9,13H,6,8,10-11H2,1-3H3,(H,21,22)UUMJWXBEZQCUMO-UHFFFAOYSA-NSmall molecule-1-1MOL-1-1-1-1-1CHEMBL43354CHEMBL43354CHEMBL43354CHEMBL433542.331C17H21NO5319.364123319.36-0.8483.910.68N3CC(C)(C)C(=O)N1CCCC1C(=O)Oc1ccccc1C(=O)O RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 -0.3333 1.1583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3333 0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2542 1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1792 1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2250 1.4625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7417 1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2542 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8583 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1792 0.2583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 0.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 2.3708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8500 1.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7375 2.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7792 1.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1875 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7417 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8500 2.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3750 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8583 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0083 0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7792 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2542 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 5 1 0 4 7 1 0 5 1 1 0 6 3 1 0 7 6 1 0 8 4 1 0 9 2 1 0 10 2 2 0 11 3 2 0 12 8 2 0 13 1 1 0 14 8 1 0 15 4 2 0 16 5 1 0 17 7 2 0 18 13 1 0 19 9 1 0 20 9 1 0 21 9 1 0 22 23 2 0 23 17 1 0 18 16 1 0 22 15 1 0 M END > <chembl_id> CHEMBL43354 > <chembl_pref_name> NoneInChI=1S/C17H21NO5/c1-17(2,3)16(22)18-10-6-8-12(18)15(21)23-13-9-5-4-7-11(13)14(19)20/h4-5,7,9,12H,6,8,10H2,1-3H3,(H,19,20)YSCXNYDLCXFGKA-UHFFFAOYSA-NSmall molecule-1-1MOL-1-1-1-1-1CHEMBL39212CHEMBL39212CHEMBL39212CHEMBL392122.602C19H17NO5339.354125339.35-0.8583.910.68N4O=C(O)c1ccccc1OC(=O)C1CCCN1C(=O)c1ccccc1 RDKit 2D 25 27 0 0 0 0 0 0 0 0999 V2000 0.8792 -1.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8792 -2.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9167 -1.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4750 -1.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 -1.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 -1.5292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9625 -1.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4750 -0.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 -2.7375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9167 -2.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3625 -2.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9917 -0.6292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3667 -1.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9542 -0.6292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9917 -1.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4042 -0.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9542 -2.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3667 -0.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1583 -2.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3667 -3.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -2.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4792 -2.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1583 -3.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6750 -2.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6750 -3.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 5 1 0 4 7 1 0 5 1 1 0 6 3 1 0 7 6 1 0 8 4 1 0 9 2 2 0 10 3 2 0 11 2 1 0 12 8 2 0 13 1 1 0 14 8 1 0 15 4 2 0 16 5 1 0 17 7 2 0 18 13 1 0 19 11 2 0 20 11 1 0 21 22 2 0 22 17 1 0 23 20 2 0 24 19 1 0 25 23 1 0 18 16 1 0 25 24 2 0 21 15 1 0 M END > <chembl_id> CHEMBL39212 > <chembl_pref_name> NoneInChI=1S/C19H17NO5/c21-17(13-7-2-1-3-8-13)20-12-6-10-15(20)19(24)25-16-11-5-4-9-14(16)18(22)23/h1-5,7-9,11,15H,6,10,12H2,(H,22,23)IQFASFWWTZVXGI-UHFFFAOYSA-NSmall molecule-1-1MOL-1-1-1-1-1CHEMBL44376CHEMBL44376CHEMBL44376CHEMBL443760.741C13H9NO6275.225120275.22-0.22100.980.50N3CC(=O)Oc1ccc(N2C(=O)C=CC2=O)cc1C(=O)O RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 0.3667 -0.0792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 -0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0417 -0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0083 0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2625 0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 -0.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 0.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5708 0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5375 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7500 -0.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0542 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2625 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1417 0.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2542 -1.1417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 1.5083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 -1.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 0.9833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6542 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 2 0 3 1 1 0 4 1 1 0 5 1 1 0 6 3 1 0 7 16 2 0 8 2 1 0 9 5 1 0 10 4 1 0 11 7 1 0 12 11 1 0 13 3 2 0 14 5 2 0 15 4 2 0 16 13 1 0 17 8 2 0 18 12 2 0 19 8 1 0 20 12 1 0 9 10 2 0 7 2 1 0 M END > <chembl_id> CHEMBL44376 > <chembl_pref_name> NoneInChI=1S/C13H9NO6/c1-7(15)20-10-3-2-8(6-9(10)13(18)19)14-11(16)4-5-12(14)17/h2-6H,1H3,(H,18,19)PILZTBLGUWIKLF-UHFFFAOYSA-NSmall molecule-1-1MOL-1-1-1-1-1CHEMBL47576CHEMBL47576CHEMBL47576CHEMBL475760.741C13H9NO6275.225120275.22-0.19100.980.50N3CC(=O)Oc1cc(N2C(=O)C=CC2=O)ccc1C(=O)O RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 0.1167 -0.9542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -0.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6042 -0.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2083 -1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2583 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0125 -0.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7875 -1.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8208 -0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 0.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6042 -1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6042 0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0125 -1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1083 0.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0042 -2.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 -0.4042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0042 0.6333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8042 -1.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 12 2 0 3 1 1 0 4 7 2 0 5 1 1 0 6 1 1 0 7 3 1 0 8 2 1 0 9 5 1 0 10 6 1 0 11 4 1 0 12 14 1 0 13 11 1 0 14 3 2 0 15 6 2 0 16 5 2 0 17 8 2 0 18 13 2 0 19 8 1 0 20 13 1 0 10 9 2 0 2 4 1 0 M END > <chembl_id> CHEMBL47576 > <chembl_pref_name> NoneInChI=1S/C13H9NO6/c1-7(15)20-10-6-8(2-3-9(10)13(18)19)14-11(16)4-5-12(14)17/h2-6H,1H3,(H,18,19)ITQXBEKUNKTIIO-UHFFFAOYSA-NSmall molecule-1-1MOL-1-1-1-1-1CHEMBL68080CHEMBL68080CHEMBL68080CHEMBL680803.283C23H22N2O7438.448132438.44-0.35124.790.44N7CCCCc1c(OC(C)=O)c2cccnc2n(-c2ccc(OC(C)=O)c(C(=O)O)c2)c1=O RDKit 2D 32 34 0 0 0 0 0 0 0 0999 V2000 5.7125 -5.6917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4250 -5.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4250 -4.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7042 -4.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -5.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -4.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4292 -7.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7125 -6.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4250 -6.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7125 -8.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1500 -8.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7000 -3.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 -5.6917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7167 -8.9917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1417 -5.6792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9875 -2.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4375 -9.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -6.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -7.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5542 -7.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1500 -8.9792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9792 -1.9792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1375 -4.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 -4.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9750 -8.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 -5.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4375 -10.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2750 -3.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8500 -4.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5625 -4.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5625 -4.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2792 -4.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 6 1 0 5 1 1 0 6 5 2 0 7 9 2 0 8 1 1 0 9 8 1 0 10 19 2 0 11 7 1 0 12 4 1 0 13 5 1 0 14 10 1 0 15 2 2 0 16 12 1 0 17 14 1 0 18 8 2 0 19 18 1 0 20 11 2 0 21 17 2 0 22 16 2 0 23 3 1 0 24 6 1 0 25 11 1 0 26 13 2 0 27 17 1 0 28 16 1 0 29 23 1 0 30 26 1 0 31 29 1 0 32 31 1 0 4 3 2 0 10 7 1 0 30 24 2 0 M END > <chembl_id> CHEMBL68080 > <chembl_pref_name> NoneInChI=1S/C23H22N2O7/c1-4-5-7-17-20(32-14(3)27)16-8-6-11-24-21(16)25(22(17)28)15-9-10-19(31-13(2)26)18(12-15)23(29)30/h6,8-12H,4-5,7H2,1-3H3,(H,29,30)BVRJTHYSGHBUEB-UHFFFAOYSA-NSmall molecule-1-1MOL-1-1-1-1-1CHEMBL67119CHEMBL67119CHEMBL67119CHEMBL671192.682C17H18N2O4314.34623314.34-0.4578.380.64N4CC(=O)Oc1ccccc1C(=O)OCc1nc(C)c(C)nc1C RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 1.5250 -1.2250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5250 0.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -3.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2417 -0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -2.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3917 -3.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2417 0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8125 -0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8125 0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1042 -3.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8250 -3.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9625 -2.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9625 -1.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3875 -2.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8292 -4.5042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9625 -3.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4000 -4.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9542 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1000 0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1000 -1.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5375 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9667 -4.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6792 -4.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 9 1 0 3 5 1 0 4 1 2 0 5 12 1 0 6 3 1 0 7 4 1 0 8 1 1 0 9 8 2 0 10 6 1 0 11 10 1 0 12 13 1 0 13 4 1 0 14 5 2 0 15 11 2 0 16 3 2 0 17 6 2 0 18 7 1 0 19 9 1 0 20 8 1 0 21 11 1 0 22 16 1 0 23 22 2 0 7 2 2 0 17 23 1 0 M END > <chembl_id> CHEMBL67119 > <chembl_pref_name> NoneInChI=1S/C17H18N2O4/c1-10-11(2)19-15(12(3)18-10)9-22-17(21)14-7-5-6-8-16(14)23-13(4)20/h5-8H,9H2,1-4H3XRLLYXCZODRCKK-UHFFFAOYSA-NSmall molecule-1-1MOL-1-1-1-1-1CHEMBL306648CHEMBL1206780CHEMBL306648CHEMBL12067801.301C18H14NNaO9S443.379129421.380.24136.510.41N6CC(=O)Oc1cccc(C(=O)OCC2=C(C(=O)[O-])N3C(=O)C[C@H]3S2)c1OC(C)=O.[Na+] RDKit 2D 31 32 0 0 0 0 0 0 0 0999 V2000 5.5375 -5.2375 0.0000 Na 0 0 0 0 0 15 0 0 0 0 0 0 2.9750 -3.4625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7625 -3.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2417 -3.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9750 -2.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1500 -3.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7625 -2.3792 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1500 -2.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7167 -3.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5417 -3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0167 -4.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3042 -2.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9542 -3.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9542 -2.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7792 -3.7542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0667 -3.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7792 -2.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4792 -2.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1917 -4.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5667 -4.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 -4.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4625 -5.1167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7167 -1.6167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7917 -5.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1917 -3.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3042 -3.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5417 -4.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7167 -4.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0167 -4.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1917 -1.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8172 -1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 3 2 0 5 2 1 0 6 2 1 0 5 7 1 0 8 6 1 0 9 12 1 0 10 9 1 0 11 3 1 0 12 18 1 0 13 10 2 0 14 10 1 0 15 13 1 0 16 4 1 0 17 14 1 0 18 16 1 0 19 15 1 0 20 6 2 0 21 11 1 0 22 11 2 0 23 12 2 0 24 19 2 0 25 17 2 0 26 9 2 0 27 28 2 0 28 26 1 0 29 19 1 0 30 17 1 0 5 8 1 0 4 7 1 0 13 27 1 0 5 31 1 6 M CHG 2 1 1 21 -1 M END > <chembl_id> CHEMBL306648 > <chembl_pref_name> NoneInChI=1S/C18H15NO9S.Na/c1-8(20)27-11-5-3-4-10(16(11)28-9(2)21)18(25)26-7-12-15(17(23)24)19-13(22)6-14(19)29-12;/h3-5,14H,6-7H2,1-2H3,(H,23,24);/q;+1/p-1/t14-;/m1./s1OERFEVIOQDQPOH-PFEQFJNWSA-MSmall molecule-1-1MOL-1-1-1-1-1CHEMBL87861CHEMBL87861CHEMBL87861CHEMBL878614.283C24H20N2O5416.435131416.430.0598.930.51N3CC(=O)Oc1ccccc1C(=O)OC1Cc2ccccc2N(C(N)=O)c2ccccc21 RDKit 2D 31 34 0 0 0 0 0 0 0 0999 V2000 2.3667 -7.6542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6875 -7.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2417 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 -6.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 -8.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1042 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0667 -5.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 -7.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7250 -5.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 -3.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 -6.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9292 -5.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3417 -3.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8667 -2.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -3.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5875 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5792 -1.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2125 -9.0417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0875 -7.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 -5.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6917 -6.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7542 -8.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1792 -6.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4417 -4.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6792 -2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2917 -7.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2042 -5.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0917 -6.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5542 -7.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7667 -6.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7375 -4.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 9 1 0 4 2 2 0 5 1 1 0 6 3 1 0 7 4 1 0 8 1 1 0 9 7 1 0 10 6 2 0 11 8 2 0 12 11 1 0 13 10 1 0 14 13 1 0 15 3 2 0 16 5 2 0 17 14 2 0 18 5 1 0 19 2 1 0 20 6 1 0 21 4 1 0 22 8 1 0 23 11 1 0 24 10 1 0 25 14 1 0 26 19 2 0 27 20 2 0 28 26 1 0 29 22 2 0 30 29 1 0 31 27 1 0 7 12 1 0 23 30 2 0 28 21 2 0 31 24 2 0 M END > <chembl_id> CHEMBL87861 > <chembl_pref_name> NoneInChI=1S/C24H20N2O5/c1-15(27)30-21-13-7-4-10-18(21)23(28)31-22-14-16-8-2-5-11-19(16)26(24(25)29)20-12-6-3-9-17(20)22/h2-13,22H,14H2,1H3,(H2,25,29)ZBYFGMLAGLKASZ-UHFFFAOYSA-NSmall molecule-1-1MOL-120/chembl/api/data/substructure?limit=20&offset=20&chembl_id=CHEMBL25486