-1-1-1-1CHEMBL442138CHEMBL442138CHEMBL442138CHEMBL4421385.443C29H30N2O6502.575337502.57-0.442116.170.22N12O=C(O)CCCCCCCOc1ccc(NC(=O)C2=C(O)CN(c3cccc4ccccc34)C2=O)cc1 RDKit 2D 37 40 0 0 0 0 0 0 0 0999 V2000 0.5875 -2.9042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6750 -2.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4125 -2.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4667 -1.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3292 -2.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0333 -3.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0750 -2.4167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8125 -3.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -3.5792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6375 -1.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9292 -1.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9292 -2.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8667 -2.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4333 -3.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4417 -1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6417 -0.9667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1250 -4.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0375 -1.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4792 -2.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -2.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2292 -1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9750 -2.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4958 -4.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2167 -0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2750 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2208 -3.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9417 -0.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5042 -1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6542 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7917 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3667 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0792 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7583 -2.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3833 -2.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 3 1 1 0 4 2 1 0 5 6 1 0 6 1 1 0 7 1 1 0 8 4 1 0 9 7 1 0 10 3 2 0 11 4 2 0 12 27 1 0 13 12 2 0 14 5 1 0 15 8 1 0 16 9 2 0 17 22 2 0 18 12 1 0 19 7 2 0 20 15 1 0 21 15 2 0 22 21 1 0 23 20 2 0 24 17 1 0 25 9 1 0 26 19 1 0 27 31 1 0 28 26 2 0 29 16 1 0 30 24 1 0 31 33 1 0 32 30 1 0 33 35 1 0 34 32 1 0 35 34 1 0 36 25 2 0 37 36 1 0 5 2 2 0 16 28 1 0 37 29 2 0 17 23 1 0 M END > <chembl_id> CHEMBL442138 > <chembl_pref_name> NoneInChI=1S/C29H30N2O6/c32-25-19-31(24-12-8-10-20-9-5-6-11-23(20)24)29(36)27(25)28(35)30-21-14-16-22(17-15-21)37-18-7-3-1-2-4-13-26(33)34/h5-6,8-12,14-17,32H,1-4,7,13,18-19H2,(H,30,35)(H,33,34)FNVYHHSRMWJJOQ-UHFFFAOYSA-NSmall molecule-1-1MOL-1-1-1-1-1CHEMBL53821CHEMBL53821CHEMBL53821CHEMBL538213.964C26H21N5O2435.496133435.490.1383.180.45NN#Cc1ccc2cc1Oc1ccc3cccc(c3c1)N1CC[C@H](NCc3cncn3C2)C1=O RDKit 2D 34 39 0 0 0 0 0 0 0 0999 V2000 -1.8245 0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6838 1.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5988 -0.0943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 -0.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2291 1.8376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3175 1.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7395 -0.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2325 0.4340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3314 -1.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7151 1.1923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7743 2.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0918 1.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1058 -1.4355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6616 -1.6324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0574 1.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0209 2.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3189 -1.7545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6084 -2.5270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8432 -1.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7593 1.7353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4221 -2.6626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0840 -3.1640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6570 -1.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1939 1.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9465 -2.0257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4403 -3.8009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1386 -0.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3271 0.2199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9271 1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1426 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5134 0.8319 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0637 3.2985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0894 2.2169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7141 1.5853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 4 1 0 2 5 1 0 2 6 1 0 3 7 1 0 3 8 2 0 4 9 2 0 10 5 1 0 11 5 1 0 12 6 2 0 13 7 2 0 12 8 1 0 13 9 1 0 9 14 1 0 10 15 1 0 11 16 1 0 11 32 2 0 17 14 1 0 16 15 1 0 16 33 1 0 17 18 2 0 17 19 1 0 18 21 1 0 18 22 1 0 19 23 2 0 20 24 1 0 20 33 1 0 21 25 2 0 22 26 3 0 23 25 1 0 23 27 1 0 24 28 1 0 24 29 2 0 27 28 1 0 30 28 1 0 29 31 1 0 30 31 2 0 16 34 1 6 M END > <chembl_id> CHEMBL53821 > <chembl_pref_name> NoneInChI=1S/C26H21N5O2/c27-12-19-5-4-17-10-25(19)33-21-7-6-18-2-1-3-24(22(18)11-21)31-9-8-23(26(31)32)29-14-20-13-28-16-30(20)15-17/h1-7,10-11,13,16,23,29H,8-9,14-15H2/t23-/m0/s1USPFJPDEADLGIG-QHCPKHFHSA-NSmall molecule1-1-1MOL-1-1-1-1-1CHEMBL55826CHEMBL55826CHEMBL55826CHEMBL558264.004C27H23N5O2449.516134449.510.2083.180.44NN#Cc1ccc2cc1Oc1ccc3cccc(c3c1)N1CC[C@H](NCCc3cncn3C2)C1=O RDKit 2D 35 40 0 0 0 0 0 0 0 0999 V2000 -2.6223 2.6223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3368 2.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3368 1.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6223 0.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9078 1.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9078 2.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6223 0.1473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9079 -0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9079 -1.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1934 -1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4789 -1.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4789 -0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1934 0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6223 -1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3368 -1.9152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6223 3.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9079 3.8599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1934 3.4474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1934 2.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4789 2.2099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3926 1.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4143 1.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8268 1.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2748 2.5455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4883 3.3424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6473 2.0187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2356 0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9501 -0.2652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0363 -1.0856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8432 -1.2572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2557 -0.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7037 0.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1204 0.6537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8348 1.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3715 1.0938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 4 7 1 0 7 8 1 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 9 14 1 0 14 15 3 0 1 16 1 0 1 6 2 0 19 6 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 20 24 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 23 26 1 0 12 27 1 0 27 28 1 0 28 29 1 0 28 32 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 1 0 34 26 1 0 23 35 1 6 M END > <chembl_id> CHEMBL55826 > <chembl_pref_name> NoneInChI=1S/C27H23N5O2/c28-14-20-5-4-18-12-26(20)34-22-7-6-19-2-1-3-25(23(19)13-22)32-11-9-24(27(32)33)30-10-8-21-15-29-17-31(21)16-18/h1-7,12-13,15,17,24,30H,8-11,16H2/t24-/m0/s1OBXLXUGOZZWQOW-DEOSSOPVSA-NSmall molecule-1-1MOL-1-1-1-1-1CHEMBL65251CHEMBL65251CHEMBL65251CHEMBL652513.272C16H19N3253.35319253.35-0.6918.840.83N4CN(C)CCCN1C=Nc2cccc3cccc1c23 RDKit 2D 19 21 0 0 0 0 0 0 0 0999 V2000 0.6667 -2.6917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 -2.6917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1792 -2.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1792 -3.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 -3.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6667 -3.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1875 -4.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7417 -2.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2167 -2.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7792 -2.6917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2250 -3.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2625 -2.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2292 -4.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1500 -3.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1500 -4.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6667 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 -4.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3000 -2.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7792 -3.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 3 1 2 0 4 6 2 0 5 4 1 0 6 1 1 0 7 4 1 0 8 9 1 0 9 2 1 0 10 12 1 0 11 5 2 0 12 8 1 0 13 17 2 0 14 6 1 0 15 14 2 0 16 15 1 0 17 7 1 0 18 10 1 0 19 10 1 0 2 5 1 0 7 16 2 0 13 11 1 0 M END > <chembl_id> CHEMBL65251 > <chembl_pref_name> NoneInChI=1S/C16H19N3/c1-18(2)10-5-11-19-12-17-14-8-3-6-13-7-4-9-15(19)16(13)14/h3-4,6-9,12H,5,10-11H2,1-2H3IOEKAWHPHVSZMO-UHFFFAOYSA-NSmall molecule-1-1MOL-1-1-1-1-1CHEMBL80702CHEMBL80702CHEMBL80702CHEMBL807024.004C27H23N5O2449.516134449.510.2083.180.44NN#Cc1ccc2cc1Oc1ccc3cccc(c3c1)N1CCC(NCCc3cncn3C2)C1=O RDKit 2D 34 39 0 0 0 0 0 0 0 0999 V2000 -0.1833 -2.2750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3167 -1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7833 -2.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 -3.3875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0833 -2.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2167 -3.9542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2083 -4.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8958 -4.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9167 -3.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0333 -2.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6167 -3.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0875 -4.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5208 -5.8917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7792 -2.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2208 -5.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4042 -3.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9375 -3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5667 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3000 -2.0167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0833 -3.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7833 -3.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3125 -1.3417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1000 -3.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6917 -3.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6875 -2.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6875 -4.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9875 -3.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2125 -2.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9000 -2.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6958 -3.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9917 -4.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0833 -1.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6833 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9875 -2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 9 1 0 5 3 2 0 6 16 1 0 7 8 1 0 8 20 1 0 9 28 1 0 10 1 1 0 11 4 1 0 12 7 2 0 13 15 3 0 14 2 1 0 15 12 1 0 16 9 2 0 17 4 1 0 18 10 1 0 19 14 1 0 20 21 2 0 21 5 1 0 22 2 2 0 23 7 1 0 24 23 2 0 25 5 1 0 26 12 1 0 27 25 1 0 28 29 1 0 29 19 1 0 30 27 2 0 31 24 1 0 32 3 1 0 33 32 2 0 34 33 1 0 14 18 1 0 25 34 2 0 30 20 1 0 24 17 1 0 6 11 2 0 31 26 2 0 M END > <chembl_id> CHEMBL80702 > <chembl_pref_name> NoneInChI=1S/C27H23N5O2/c28-14-20-5-4-18-12-26(20)34-22-7-6-19-2-1-3-25(23(19)13-22)32-11-9-24(27(32)33)30-10-8-21-15-29-17-31(21)16-18/h1-7,12-13,15,17,24,30H,8-11,16H2OBXLXUGOZZWQOW-UHFFFAOYSA-NSmall molecule-1-1MOL-1-1-1-1-1CHEMBL312121CHEMBL312121CHEMBL312121CHEMBL3121214.304C27H23N5O2449.51634449.510.0774.390.40NCN1Cc2cncn2Cc2ccc(C#N)c(c2)Oc2ccc3cccc(c3c2)N2CCC1C2=O RDKit 2D 34 39 0 0 0 0 0 0 0 0999 V2000 -0.7583 0.4708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2583 0.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1000 -0.6750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7250 0.7208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2042 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3583 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6583 -0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 -0.8792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7833 -1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4708 -1.6292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2667 0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6083 -0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0083 -0.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4875 -2.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0958 -3.1542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7958 -2.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9875 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3625 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2625 1.3958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6583 -1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3583 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4750 -1.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1167 -1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2625 -0.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1125 -2.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5625 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2708 -1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4167 -1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 1.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6583 0.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2583 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5625 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 5 1 0 4 6 1 0 5 12 1 0 6 2 1 0 7 1 1 0 8 7 2 0 9 19 1 0 10 11 1 0 11 22 1 0 12 4 1 0 13 1 1 0 14 13 1 0 15 3 1 0 16 10 2 0 17 18 3 0 18 16 1 0 19 5 2 0 20 3 1 0 21 2 2 0 22 23 2 0 23 8 1 0 24 10 1 0 25 24 2 0 26 8 1 0 27 16 1 0 28 26 1 0 29 28 2 0 30 25 1 0 31 4 1 0 32 7 1 0 33 32 2 0 34 33 1 0 6 14 1 0 26 34 2 0 29 22 1 0 9 15 2 0 25 20 1 0 30 27 2 0 M END > <chembl_id> CHEMBL312121 > <chembl_pref_name> NoneInChI=1S/C27H23N5O2/c1-30-16-21-14-29-17-31(21)15-18-5-6-20(13-28)26(11-18)34-22-8-7-19-3-2-4-24(23(19)12-22)32-10-9-25(30)27(32)33/h2-8,11-12,14,17,25H,9-10,15-16H2,1H3LLIPALBHLJKSHD-UHFFFAOYSA-NSmall molecule-1-1MOL-1-1-1-1-1CHEMBL442185CHEMBL442185CHEMBL442185CHEMBL4421854.983C25H24N2O368.48228368.48-0.7923.550.63N5O=C1c2cccc3cccc(c23)N1CCCN1CC=C(c2ccccc2)CC1 RDKit 2D 28 32 0 0 0 0 0 0 0 0999 V2000 0.4500 -4.9125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 -3.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -4.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3708 -3.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7833 -4.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5667 -6.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1542 -5.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 -6.3417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0417 -2.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1625 -7.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3917 -6.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3375 -5.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6083 -4.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8542 -5.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 -7.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6792 -5.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7833 -5.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7833 -2.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0917 -6.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6083 -5.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6083 -2.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0208 -4.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0208 -3.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8042 -5.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8042 -7.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6292 -7.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6292 -5.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0417 -6.3417 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 3 2 0 6 10 1 0 7 12 1 0 8 19 1 0 9 2 2 0 10 15 1 0 11 6 1 0 12 8 1 0 13 5 1 0 14 1 1 0 15 8 1 0 16 14 1 0 17 3 1 0 18 4 2 0 19 16 1 0 20 17 2 0 21 18 1 0 22 20 1 0 23 13 1 0 24 11 1 0 25 11 2 0 26 25 1 0 27 24 2 0 28 26 2 0 4 5 1 0 22 13 2 0 23 21 2 0 7 6 2 0 28 27 1 0 M END > <chembl_id> CHEMBL442185 > <chembl_pref_name> NoneInChI=1S/C25H24N2O/c28-25-22-11-4-9-21-10-5-12-23(24(21)22)27(25)16-6-15-26-17-13-20(14-18-26)19-7-2-1-3-8-19/h1-5,7-13H,6,14-18H2RWOFMBJYEBXDKZ-UHFFFAOYSA-NSmall molecule-1-1MOL-1-1-1-1-1CHEMBL118924CHEMBL118924CHEMBL118924CHEMBL1189243.623C21H22N2O3350.424126350.42-0.0753.010.71N5COc1cc2c3c(cc4ccc(O)cc4c3c1)N(CCCN(C)C)C2=O RDKit 2D 26 29 0 0 0 0 0 0 0 0999 V2000 4.3917 -1.6417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9042 -0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9042 -2.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1250 -2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1250 -1.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4125 -2.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4125 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0792 -3.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1250 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4125 -0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6917 -2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1625 -0.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6917 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6917 -1.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1250 -4.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2167 -1.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6917 -4.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6292 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8667 -0.2125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4125 -4.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9750 -0.8042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9750 -4.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4542 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4542 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7000 -0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9792 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 3 1 0 5 2 1 0 6 4 2 0 7 9 2 0 8 3 2 0 9 8 1 0 10 5 2 0 11 6 1 0 12 2 2 0 13 7 1 0 14 10 1 0 15 9 1 0 16 1 1 0 17 20 1 0 18 16 1 0 19 23 1 0 20 15 2 0 21 14 1 0 22 17 1 0 23 18 1 0 24 19 1 0 25 19 1 0 26 21 1 0 5 4 1 0 7 6 1 0 11 14 2 0 13 17 2 0 M END > <chembl_id> CHEMBL118924 > <chembl_pref_name> NoneInChI=1S/C21H22N2O3/c1-22(2)7-4-8-23-19-9-13-5-6-14(24)10-16(13)17-11-15(26-3)12-18(20(17)19)21(23)25/h5-6,9-12,24H,4,7-8H2,1-3H3CXRPFVBRGQBSQY-UHFFFAOYSA-NSmall molecule-1-1MOL-1-1-1-1-1CHEMBL332213CHEMBL332213CHEMBL332213CHEMBL3322134.443C26H30N2O6466.53734466.530.2769.700.45N8COc1cc2c(cc3c4c(cc5c(c42)OCO5)C(=O)N3CCCN(C)C)c(OC)c1OC(C)C RDKit 2D 34 38 0 0 0 0 0 0 0 0999 V2000 4.7417 -1.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 -1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 -1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 -2.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 -4.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0417 -1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4292 -2.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 -0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0417 -0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0417 -3.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0417 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 -5.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 -1.7667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 -0.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5042 0.3583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7792 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5667 -1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1917 -4.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9792 -0.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3167 -4.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2167 0.3333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0417 -5.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8042 -0.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8042 1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0417 0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9167 -4.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6042 -4.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 -5.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0667 -6.4750 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 3 1 0 6 5 2 0 7 8 2 0 8 12 1 0 9 10 2 0 10 8 1 0 11 6 1 0 12 3 2 0 13 4 2 0 14 13 1 0 15 7 1 0 16 9 1 0 17 9 1 0 18 11 1 0 19 14 1 0 20 2 2 0 21 18 1 0 22 1 1 0 23 10 1 0 24 22 1 0 25 16 1 0 26 28 1 0 27 17 1 0 28 24 1 0 29 26 1 0 30 26 1 0 31 23 1 0 32 25 1 0 33 27 1 0 34 27 1 0 4 5 1 0 7 6 1 0 14 11 2 0 15 16 2 0 21 19 1 0 M END > <chembl_id> CHEMBL332213 > <chembl_pref_name> NoneInChI=1S/C26H30N2O6/c1-14(2)34-25-19(30-5)11-15-16(23(25)31-6)10-18-21-17(12-20-24(22(15)21)33-13-32-20)26(29)28(18)9-7-8-27(3)4/h10-12,14H,7-9,13H2,1-6H3YNEJCTNLYYCANT-UHFFFAOYSA-NSmall molecule-1-1MOL-1-1-1-1-1CHEMBL119543CHEMBL119543CHEMBL119543CHEMBL1195433.643C23H26N2O5410.476130410.470.3171.470.60N7COc1cc2c3c(cc4cc(OC)c(O)c(OC)c4c3c1)N(CCCN(C)C)C2=O RDKit 2D 30 33 0 0 0 0 0 0 0 0999 V2000 5.5292 -1.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0417 -0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0417 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2667 -1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2667 -1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5542 -2.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 -3.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5542 -3.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 -4.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2667 -3.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2167 -2.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5542 -4.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2667 -4.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5542 -0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 -1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3042 -0.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 -1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3542 -1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1167 -3.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1167 -4.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7667 -0.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5542 -5.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0042 -1.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1167 -0.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5917 -0.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8292 -1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5917 -2.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3917 -3.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2667 -6.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1167 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 3 1 0 5 2 1 0 6 4 2 0 7 8 1 0 8 10 2 0 9 12 1 0 10 11 1 0 11 3 2 0 12 13 2 0 13 10 1 0 14 5 2 0 15 6 1 0 16 2 2 0 17 14 1 0 18 1 1 0 19 7 1 0 20 9 1 0 21 18 1 0 22 12 1 0 23 25 1 0 24 17 1 0 25 21 1 0 26 23 1 0 27 23 1 0 28 19 1 0 29 22 1 0 30 24 1 0 5 4 1 0 8 6 1 0 15 17 2 0 7 9 2 0 M END > <chembl_id> CHEMBL119543 > <chembl_pref_name> NoneInChI=1S/C23H26N2O5/c1-24(2)7-6-8-25-17-9-13-10-18(29-4)21(26)22(30-5)19(13)15-11-14(28-3)12-16(20(15)17)23(25)27/h9-12,26H,6-8H2,1-5H3SJFVILLOJVALLI-UHFFFAOYSA-NSmall molecule-1-1MOL-1-1-1-1-1CHEMBL330798CHEMBL330798CHEMBL330798CHEMBL3307985.514C30H32N2O5500.60637500.60-0.03260.470.27N10COc1cc2c3c(cc4cc(OC)c(OCc5ccccc5)c(OC)c4c3c1)N(CCCN(C)C)C2=O RDKit 2D 37 41 0 0 0 0 0 0 0 0999 V2000 5.4625 -0.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9750 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9750 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1917 -1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1917 -0.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4792 -1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7625 -2.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4792 -2.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7625 -3.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1917 -2.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1500 -2.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4792 -3.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0417 -3.9667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1917 -3.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4792 0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7625 -1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2292 0.8083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7625 -0.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2875 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0417 -2.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0417 -4.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7000 0.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4792 -4.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9375 -0.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0417 0.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3250 -5.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5250 0.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5250 -1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7625 -0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3250 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1917 -5.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6000 -4.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3167 -6.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6000 -6.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1208 -5.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1208 -6.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 3 1 0 5 2 1 0 6 4 2 0 7 8 1 0 8 10 2 0 9 12 1 0 10 11 1 0 11 3 2 0 12 14 2 0 13 9 1 0 14 10 1 0 15 5 2 0 16 6 1 0 17 2 2 0 18 15 1 0 19 1 1 0 20 7 1 0 21 13 1 0 22 19 1 0 23 12 1 0 24 27 1 0 25 18 1 0 26 21 1 0 27 22 1 0 28 24 1 0 29 24 1 0 30 20 1 0 31 23 1 0 32 25 1 0 33 26 2 0 34 26 1 0 35 34 2 0 36 33 1 0 37 35 1 0 5 4 1 0 6 8 1 0 16 18 2 0 9 7 2 0 36 37 2 0 M END > <chembl_id> CHEMBL330798 > <chembl_pref_name> NoneInChI=1S/C30H32N2O5/c1-31(2)12-9-13-32-24-14-20-15-25(35-4)28(37-18-19-10-7-6-8-11-19)29(36-5)26(20)22-16-21(34-3)17-23(27(22)24)30(32)33/h6-8,10-11,14-17H,9,12-13,18H2,1-5H3FFQYOVYHDDCRTG-UHFFFAOYSA-NSmall molecule-1-1MOL-1-1-1-1-1CHEMBL343229CHEMBL343229CHEMBL343229CHEMBL3432295.883C26H30N2O2402.544130402.54-0.93141.570.55N4CC(C)(C)OC(=O)c1ccc(NC2CCN(c3cccc4ccccc34)CC2)cc1 RDKit 2D 30 33 0 0 0 0 0 0 0 0999 V2000 4.4375 -9.8542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 -11.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -9.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9292 -8.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5167 -11.8792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2792 -11.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8417 -10.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1167 -10.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5167 -10.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8042 -11.1792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3500 -11.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7667 -10.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9917 -9.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8667 -10.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8667 -11.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 -7.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4000 -10.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6292 -11.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0417 -11.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0417 -10.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0292 -9.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7042 -8.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3917 -9.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5250 -8.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1750 -11.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3417 -11.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3417 -12.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4292 -7.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8417 -7.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2042 -6.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 3 1 1 0 4 3 1 0 5 2 1 0 6 14 2 0 7 1 1 0 8 1 1 0 9 2 2 0 10 17 1 0 11 5 1 0 12 7 1 0 13 8 1 0 14 20 1 0 15 19 2 0 16 4 2 0 17 13 1 0 18 10 1 0 19 18 1 0 20 18 2 0 21 3 2 0 22 4 1 0 23 21 1 0 24 23 2 0 25 11 1 0 26 11 1 0 27 11 1 0 28 16 1 0 29 22 2 0 30 29 1 0 12 17 1 0 16 24 1 0 30 28 2 0 15 6 1 0 M END > <chembl_id> CHEMBL343229 > <chembl_pref_name> NoneInChI=1S/C26H30N2O2/c1-26(2,3)30-25(29)20-11-13-21(14-12-20)27-22-15-17-28(18-16-22)24-10-6-8-19-7-4-5-9-23(19)24/h4-14,22,27H,15-18H2,1-3H3XIKRHMJNECFTLU-UHFFFAOYSA-NSmall molecule-1-1MOL-1-1-1-1-1CHEMBL143961CHEMBL143961CHEMBL143961CHEMBL1439614.623C22H22N2O2346.433226346.43-0.9552.570.72N4O=C(O)c1ccc(NC2CCN(c3cccc4ccccc34)CC2)cc1 RDKit 2D 26 29 0 0 0 0 0 0 0 0999 V2000 2.1667 -11.2292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 -10.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6625 -9.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8375 -12.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0125 -12.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5750 -11.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8417 -11.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 -12.5625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2417 -11.8292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7167 -11.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4917 -11.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5917 -11.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6000 -13.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0292 -9.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1292 -11.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -12.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2542 -13.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7667 -11.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7750 -13.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7542 -11.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4292 -9.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1167 -10.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2542 -9.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1625 -8.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5667 -8.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9292 -8.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 5 1 0 5 13 1 0 6 1 1 0 7 1 1 0 8 15 1 0 9 4 2 0 10 7 1 0 11 6 1 0 12 18 1 0 13 19 2 0 14 3 1 0 15 10 1 0 16 8 1 0 17 4 1 0 18 16 2 0 19 16 1 0 20 2 2 0 21 3 2 0 22 20 1 0 23 22 2 0 24 14 2 0 25 21 1 0 26 25 2 0 11 15 1 0 23 14 1 0 24 26 1 0 5 12 2 0 M END > <chembl_id> CHEMBL143961 > <chembl_pref_name> NoneInChI=1S/C22H22N2O2/c25-22(26)17-8-10-18(11-9-17)23-19-12-14-24(15-13-19)21-7-3-5-16-4-1-2-6-20(16)21/h1-11,19,23H,12-15H2,(H,25,26)VILBGHZREYSENG-UHFFFAOYSA-NSmall molecule-1-1MOL-1-1-1-1-1CHEMBL346906CHEMBL346906CHEMBL346906CHEMBL3469064.023C25H27N3O2401.51430401.51-1.1936.020.63N6COc1ccccc1N1CCN(CCCN2C(=O)c3cccc4cccc2c34)CC1 RDKit 2D 30 34 0 0 0 0 0 0 0 0999 V2000 0.3000 -0.7292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7750 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4750 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9500 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2375 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6542 -0.8417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4375 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 -1.3292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3875 -1.2792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0417 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4750 -1.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6250 0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2375 1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9125 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6917 -1.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2625 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6917 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1917 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6708 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 -1.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0250 0.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6708 1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1917 1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0417 -1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4750 1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9500 1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4125 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2375 0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8250 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0167 -0.1167 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 3 1 0 6 10 1 0 7 6 1 0 8 20 1 0 9 2 2 0 10 16 1 0 11 15 1 0 12 7 1 0 13 5 2 0 14 1 1 0 15 8 1 0 16 8 1 0 17 14 1 0 18 3 2 0 19 4 2 0 20 17 1 0 21 12 1 0 22 19 1 0 23 18 1 0 24 7 2 0 25 23 2 0 26 13 1 0 27 12 2 0 28 21 1 0 29 24 1 0 30 29 2 0 5 4 1 0 13 25 1 0 22 26 2 0 11 6 1 0 27 30 1 0 M END > <chembl_id> CHEMBL346906 > <chembl_pref_name> NoneInChI=1S/C25H27N3O2/c1-30-23-12-3-2-10-21(23)27-17-15-26(16-18-27)13-6-14-28-22-11-5-8-19-7-4-9-20(24(19)22)25(28)29/h2-5,7-12H,6,13-18H2,1H3KKWLAMDBMSSPBI-UHFFFAOYSA-NSmall molecule-1-1MOL-1-1-1-1-1CHEMBL356653CHEMBL356653CHEMBL356653CHEMBL3566534.013C24H25N3O371.48328371.48-1.3226.790.68N5O=C1c2cccc3cccc(c23)N1CCCN1CCN(c2ccccc2)CC1 RDKit 2D 28 32 0 0 0 0 0 0 0 0999 V2000 0.3000 -0.7292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7750 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4750 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9500 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2375 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6542 -0.8417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 -1.3292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3875 -1.2792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4750 -1.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0417 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4375 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2375 1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9125 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2625 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6917 -1.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6917 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1917 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6708 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 -1.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6708 1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1917 1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9500 1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4750 1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0417 -1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6250 0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4125 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8250 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0167 -0.1167 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 3 1 0 6 9 1 0 7 19 1 0 8 2 2 0 9 15 1 0 10 14 1 0 11 6 1 0 12 5 2 0 13 1 1 0 14 7 1 0 15 7 1 0 16 13 1 0 17 3 2 0 18 4 2 0 19 16 1 0 20 18 1 0 21 17 1 0 22 12 1 0 23 21 2 0 24 11 2 0 25 11 1 0 26 25 2 0 27 24 1 0 28 26 1 0 5 4 1 0 12 23 1 0 20 22 2 0 10 6 1 0 27 28 2 0 M END > <chembl_id> CHEMBL356653 > <chembl_pref_name> NoneInChI=1S/C24H25N3O/c28-24-21-11-4-7-19-8-5-12-22(23(19)21)27(24)14-6-13-25-15-17-26(18-16-25)20-9-2-1-3-10-20/h1-5,7-12H,6,13-18H2VIARBGKDMZJXMC-UHFFFAOYSA-NSmall molecule-1-1MOL-1-1-1-1-1CHEMBL183173CHEMBL183173CHEMBL183173CHEMBL1831731.882C20H15N3O5377.36528377.36-0.52100.830.34N2CN1C(=O)C2C=CC1[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])c4ccccc34)C(=O)[C@H]21 RDKit 2D 30 34 0 0 1 0 0 0 0 0999 V2000 -0.2333 -0.2417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2333 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0083 0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0083 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4958 0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0208 1.9458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7958 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4708 1.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4917 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3083 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -1.8917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9167 -1.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6083 0.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1208 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1917 -0.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9167 -0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4917 -1.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2042 -1.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4417 1.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2708 -1.2917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -2.7292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2833 1.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3417 -1.4917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8833 2.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1917 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -0.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0708 -0.4292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7583 1.6208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 1 1 0 5 4 1 0 6 7 1 0 7 3 1 0 8 10 1 0 9 1 1 0 10 5 1 0 11 12 1 0 12 18 2 0 13 7 1 0 14 10 1 0 15 9 1 0 16 15 2 0 17 9 2 0 18 17 1 0 19 2 2 0 20 4 2 0 21 11 1 0 22 8 2 0 23 11 2 0 24 6 1 0 25 15 1 0 26 16 1 0 27 25 2 0 28 27 1 0 5 29 1 1 3 30 1 1 3 5 1 0 12 16 1 0 13 14 2 0 6 8 1 0 28 26 2 0 M CHG 2 11 1 21 -1 M END > <chembl_id> CHEMBL183173 > <chembl_pref_name> NoneInChI=1S/C20H15N3O5/c1-21-15-7-6-12(18(21)24)16-17(15)20(26)22(19(16)25)13-8-9-14(23(27)28)11-5-3-2-4-10(11)13/h2-9,12,15-17H,1H3/t12?,15?,16-,17+/m1/s1AWUASRQQAQTHGV-ULNHQPMUSA-NSmall molecule-1-1MOL-1-1-1-1-1CHEMBL426623CHEMBL426623CHEMBL426623CHEMBL4266233.683C24H17FN4O6476.42635476.42-1.00113.300.32N3O=C1[C@H]2[C@@H]3C[C@@H](CN3C(=O)Oc3ccc(F)cc3)N2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12 RDKit 2D 38 43 0 0 1 0 0 0 0 0999 V2000 1.0917 -0.5542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 -1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1625 -0.9667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1625 -0.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5833 -0.1417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8708 0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9292 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2958 0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8708 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4042 -0.5625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4708 -0.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5792 -0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5833 -0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3375 0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1542 0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3375 -1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0083 -0.1417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1542 -1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 0.8958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8167 -1.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2958 1.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8167 0.1583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7208 0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1583 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8083 1.4208 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.7208 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4333 -0.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1458 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4333 1.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9292 0.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3292 1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1542 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0567 0.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8721 -0.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8721 -0.7292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 5 1 0 5 1 1 0 6 7 1 0 7 4 1 0 8 1 1 0 9 6 1 0 10 3 1 0 11 13 1 0 7 12 1 0 13 19 2 0 14 10 1 0 15 8 1 0 16 15 1 0 17 8 2 0 18 9 1 0 19 17 1 0 20 2 2 0 21 5 2 0 22 11 1 0 23 9 2 0 24 11 2 0 25 18 1 0 26 30 1 0 27 26 1 0 28 25 2 0 29 25 1 0 30 29 2 0 31 28 1 0 32 15 2 0 33 16 2 0 34 32 1 0 35 34 2 0 4 36 1 1 4 3 1 0 16 13 1 0 10 12 1 0 6 14 1 0 33 35 1 0 31 26 2 0 10 37 1 1 7 38 1 1 M CHG 2 11 1 22 -1 M END > <chembl_id> CHEMBL426623 > <chembl_pref_name> NoneInChI=1S/C24H17FN4O6/c25-13-5-7-15(8-6-13)35-24(32)26-12-14-11-20(26)21-22(30)28(23(31)27(14)21)18-9-10-19(29(33)34)17-4-2-1-3-16(17)18/h1-10,14,20-21H,11-12H2/t14-,20-,21+/m0/s1BSLVWSICEUYFTE-SZFUDVHCSA-NSmall molecule-1-1MOL-1-1-1-1-1CHEMBL188129CHEMBL188129CHEMBL188129CHEMBL1881293.282C22H22N4O6438.44632438.44-0.88113.300.40N2CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])c4ccccc34)C(=O)N21 RDKit 2D 35 39 0 0 1 0 0 0 0 0999 V2000 0.6000 -0.4417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1167 -1.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6625 -0.8500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6625 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1167 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0833 -0.0292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3708 0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 -0.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7958 0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3708 -1.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8917 -0.4417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9708 -0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0667 -0.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0833 -0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8292 0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6417 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8292 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5000 -0.0292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6542 -1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3667 -1.8792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3667 1.0083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3042 -1.1542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7958 1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3042 0.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2083 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0542 0.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9208 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2208 1.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9333 0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8167 1.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6375 1.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5615 0.9657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3721 -0.2542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3721 -0.6167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 5 1 0 5 1 1 0 6 7 1 0 7 4 1 0 8 1 1 0 9 6 1 0 10 3 1 0 11 13 1 0 7 12 1 0 13 19 2 0 14 10 1 0 15 8 1 0 16 15 1 0 17 8 2 0 18 9 1 0 19 17 1 0 20 2 2 0 21 5 2 0 22 11 1 0 23 9 2 0 24 11 2 0 25 18 1 0 26 15 2 0 27 16 2 0 28 25 1 0 29 25 1 0 30 25 1 0 31 26 1 0 32 31 2 0 4 33 1 1 4 3 1 0 16 13 1 0 10 12 1 0 6 14 1 0 27 32 1 0 10 34 1 1 7 35 1 1 M CHG 2 11 1 22 -1 M END > <chembl_id> CHEMBL188129 > <chembl_pref_name> NoneInChI=1S/C22H22N4O6/c1-22(2,3)32-21(29)23-11-12-10-17(23)18-19(27)25(20(28)24(12)18)15-8-9-16(26(30)31)14-7-5-4-6-13(14)15/h4-9,12,17-18H,10-11H2,1-3H3/t12-,17-,18+/m0/s1YBKVFRWWSSDFHO-UYHISHBKSA-NSmall molecule-1-1MOL-1-1-1-1-1CHEMBL365921CHEMBL365921CHEMBL365921CHEMBL3659213.643C25H17FN4O4456.43534456.43-0.9993.950.55N2N#Cc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H](CN4C(=O)Oc4ccc(F)cc4)N3C2=O)c2ccccc12 RDKit 2D 37 42 0 0 1 0 0 0 0 0999 V2000 1.2292 -0.5667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7542 -1.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0333 -0.9792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0333 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7542 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4458 -0.1542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7458 0.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1708 0.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7458 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3333 -0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4458 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4667 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4667 -1.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -0.5667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8833 -0.1542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0042 -2.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5292 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0042 0.8833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7042 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1708 1.0833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 -1.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5958 0.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0333 1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6625 1.4083 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.5958 1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3083 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0208 0.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3083 1.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6917 0.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2792 1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0752 0.8399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7419 -0.3917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7419 -0.7417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 5 1 0 5 1 1 0 6 7 1 0 7 4 1 0 8 1 1 0 9 6 1 0 10 3 1 0 7 11 1 0 12 10 1 0 13 8 1 0 14 13 1 0 15 8 2 0 16 19 3 0 17 9 1 0 18 2 2 0 19 21 1 0 20 5 2 0 21 23 2 0 22 9 2 0 23 15 1 0 24 17 1 0 25 29 1 0 26 25 1 0 27 24 2 0 28 24 1 0 29 28 2 0 30 27 1 0 31 13 2 0 32 14 2 0 33 31 1 0 34 33 2 0 4 35 1 1 4 3 1 0 14 21 1 0 10 11 1 0 6 12 1 0 32 34 1 0 30 25 2 0 10 36 1 1 7 37 1 1 M END > <chembl_id> CHEMBL365921 > <chembl_pref_name> NoneInChI=1S/C25H17FN4O4/c26-15-6-8-17(9-7-15)34-25(33)28-13-16-11-21(28)22-23(31)30(24(32)29(16)22)20-10-5-14(12-27)18-3-1-2-4-19(18)20/h1-10,16,21-22H,11,13H2/t16-,21-,22+/m0/s1XGXLWIVNSOFBSU-WQTXXOFMSA-NSmall molecule-1-1MOL-1-1-1-1-1CHEMBL188545CHEMBL188545CHEMBL188545CHEMBL1885453.282C22H22N4O6438.44632438.44-0.88113.300.40N2CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1[C@H]1C(=O)N(c3ccc([N+](=O)[O-])c4ccccc34)C(=O)N21 RDKit 2D 35 39 0 0 1 0 0 0 0 0999 V2000 0.6000 -0.4417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1167 -1.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6625 -0.8500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6625 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1167 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0833 -0.0292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3708 0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 -0.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7875 0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3708 -1.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8917 -0.4417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9625 -0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0542 -0.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0833 -0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8292 0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6500 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5000 -0.0292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6542 -1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -1.8792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 1.0083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3042 -1.1542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7958 1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3042 0.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2208 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0500 0.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9250 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2208 1.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9250 0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8167 1.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6375 1.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5615 0.9657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3721 -0.2542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3721 -0.6167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 5 1 0 5 1 1 0 6 7 1 0 7 4 1 0 8 1 1 0 9 6 1 0 10 3 1 0 11 13 1 0 7 12 1 0 13 19 2 0 14 10 1 0 15 8 1 0 16 15 1 0 17 8 2 0 18 9 1 0 19 17 1 0 20 2 2 0 21 5 2 0 22 11 1 0 23 9 2 0 24 11 2 0 25 18 1 0 26 15 2 0 27 16 2 0 28 25 1 0 29 25 1 0 30 25 1 0 31 26 1 0 32 31 2 0 4 33 1 6 4 3 1 0 16 13 1 0 10 12 1 0 6 14 1 0 27 32 1 0 10 34 1 1 7 35 1 1 M CHG 2 11 1 22 -1 M END > <chembl_id> CHEMBL188545 > <chembl_pref_name> NoneInChI=1S/C22H22N4O6/c1-22(2,3)32-21(29)23-11-12-10-17(23)18-19(27)25(20(28)24(12)18)15-8-9-16(26(30)31)14-7-5-4-6-13(14)15/h4-9,12,17-18H,10-11H2,1-3H3/t12-,17-,18-/m0/s1YBKVFRWWSSDFHO-IGNZVWTISA-NSmall molecule-1-1MOL-120/chembl/api/data/substructure?limit=20&offset=20&smiles=CN%28CCCN%29c1cccc2ccccc12126