assay_uid stringlengths 9 15 | positive_smiles stringlengths 2 615 | positive_smiles_hash stringlengths 64 64 | negative_smiles listlengths 7 7 | negative_smiles_hashes listlengths 7 7 | example_weight float32 1 1.71 |
|---|---|---|---|---|---|
chembl:1528358 | Cc1nc(-c2cc(C(C)N3CCOCC3)cnc2Nc2cnc(Cl)c(NS(=O)(=O)N(C)C)c2)c2[nH]cnc2n1 | 0cbf6907802f4705e040dc87845412721a93464808e82af4432e775391f63c1d | [
"COc1ncc(Nc2nc(C)ccc2-c2nc(C)nc(N)n2)cc1F",
"Cc1nc(N)nc(-c2cccnc2Nc2ccc(NC(=O)NC(C)C)nc2)n1",
"COc1ncc(Nc2ncc([C@@H](C)N3CCOCC3)cc2-c2cc(N)nc(C)n2)cc1F",
"COc1ncc(Nc2ncc(F)cc2-c2nc(C)nc(N)n2)cc1F",
"COc1ccc(Nc2ncc(CN3CCC(O)CC3)cc2-c2nc(C)nc(N)n2)cn1",
"c1cnc(Nc2cccc3[nH]ncc23)c(-c2ncnc3[nH]cnc23)c1",
"C... | [
"3f65966c77bb0e534ef14e20545c760951eab6fecf089cef378f0028716727d3",
"25638bf23d2612004c0dcc4dc8659202b8d505123d35b506657571acc54b77bb",
"7a0d84190b13fd0300f1c656d44d0c08bb066958a778e7f8517f0bb364bd08e8",
"1f074941347ca983668776152b8bd9503ebb3fc162c9c53cf04acb2c942e5620",
"d362665bf89cb73f763b808f19164997782... | 1.644667 |
chembl:1528358 | Cc1nc(-c2cc(C(C)N3CCOCC3)cnc2Nc2cnc(Cl)c(NS(=O)(=O)N(C)C)c2)c2[nH]cnc2n1 | 0cbf6907802f4705e040dc87845412721a93464808e82af4432e775391f63c1d | [
"COc1ccc(Nc2ccccc2-c2nc(C)nc(N)n2)cn1",
"COc1ccc(Nc2nc3ccccc3cc2-c2nc(C)nc(N)n2)cn1",
"Cc1nc(N)cc(-c2nc3ccccc3nc2Nc2cccc3[nH]ncc23)n1",
"Cc1nc(N)nc(-c2cccnc2Nc2ccc(F)c(F)c2)n1",
"COc1ncc(Nc2ncc(CN3CCN(S(C)(=O)=O)[C@H](C)C3)cc2-c2nc(C)nc(N)n2)cc1F",
"Cc1nc(N)nc(-c2cccnc2Nc2cc[nH]c(=O)c2)n1",
"COc1ncc(Nc2... | [
"8cae7b9bcff969b9855fbfebb775addd3e8843e0014e19e80e8fe456c574fb9b",
"a585fa7954d30f30dde093916b910c44ff8004a84ad857d5297c88df328355ee",
"de27caeb19a08b332df7e8fe006ab1c799bf7741f58692408c37c6d0c345d147",
"27fcff26282fe6c8619ecd05e1a1aab84cdd593f317ebad2f312cbba69a2c321",
"6a3999e8e04688ebdbbf8e21e02f4587355... | 1.644667 |
chembl:1528358 | Cc1nc(-c2cc(Cc3ccc(S(C)(=O)=O)cc3)cnc2Nc2ccc(N)nc2)c2[nH]cnc2n1 | 5f3702f07d42177baa5a23ce77d5c7f54f392faa8e810e6d9ebe8ac64031b2bf | [
"COc1ccc(Nc2ccccc2-c2nc(C)nc(N)n2)cn1",
"COc1ccc(Nc2nc3ccccc3cc2-c2nc(C)nc(N)n2)cn1",
"Cc1nc(N)cc(-c2nc3ccccc3nc2Nc2cccc3[nH]ncc23)n1",
"Cc1nc(N)nc(-c2cccnc2Nc2ccc(F)c(F)c2)n1",
"COc1ncc(Nc2ncc(CN3CCN(S(C)(=O)=O)[C@H](C)C3)cc2-c2nc(C)nc(N)n2)cc1F",
"Cc1nc(N)nc(-c2cccnc2Nc2cc[nH]c(=O)c2)n1",
"COc1ncc(Nc2... | [
"8cae7b9bcff969b9855fbfebb775addd3e8843e0014e19e80e8fe456c574fb9b",
"a585fa7954d30f30dde093916b910c44ff8004a84ad857d5297c88df328355ee",
"de27caeb19a08b332df7e8fe006ab1c799bf7741f58692408c37c6d0c345d147",
"27fcff26282fe6c8619ecd05e1a1aab84cdd593f317ebad2f312cbba69a2c321",
"6a3999e8e04688ebdbbf8e21e02f4587355... | 1.644333 |
chembl:1528358 | Cc1nc(-c2cc(Cc3ccc(S(C)(=O)=O)cc3)cnc2Nc2ccc(N)nc2)c2[nH]cnc2n1 | 5f3702f07d42177baa5a23ce77d5c7f54f392faa8e810e6d9ebe8ac64031b2bf | [
"COc1cccc(NCc2cnc(Nc3ccc(OC)nc3)c(-c3nc(C)nc4[nH]cnc34)c2)c1",
"COc1ccc(Nc2nc(N3CCCCC3)ncc2-c2nc(C)nc(N)n2)cn1",
"Cc1nc(N)nc(-c2cc(Cl)cnc2NC2CCOCC2)n1",
"COc1ncc(Nc2ncc([C@H](C)N3CCN(S(C)(=O)=O)C[C@@H]3C)cc2-c2nc(C)nc(N)n2)cc1F",
"COc1ncc(Nc2ncc([C@@H](C)N3CCN(S(C)(=O)=O)CC3)cc2-c2cc(N)nc(C)n2)cc1F",
"Cc1... | [
"d8e66f54f52bca8573f0fbc5b43cb4f51c6501da5a362cfa0a702fafc2182819",
"f900f653293e6abadaa4533f8fb0e949b5c1e8b885ce2a37dd04f6019cb5a491",
"4cc057186f613c025aa7f5c32122ada3b8b83da69d17fcdfa72a0b52c8b84bad",
"f8cded657e5aceee3e1a918b02b1886095b7878e73359a2dd8220bc3d2dfb8f4",
"a0cd441ae118f46fa95bb5c8783db38b83b... | 1.644333 |
chembl:1528358 | Cc1nc(-c2cc(C(F)(F)F)cnc2Nc2cccc3[nH]ncc23)c2[nH]cnc2n1 | 36b7c1cb213338629754f8dfbbcb0c1224f9d9341432815a37aff218f38b946e | [
"COc1cccc(NCc2cnc(Nc3ccc(OC)nc3)c(-c3nc(C)nc4[nH]cnc34)c2)c1",
"COc1ccc(Nc2nc(N3CCCCC3)ncc2-c2nc(C)nc(N)n2)cn1",
"Cc1nc(N)nc(-c2cc(Cl)cnc2NC2CCOCC2)n1",
"COc1ncc(Nc2ncc([C@H](C)N3CCN(S(C)(=O)=O)C[C@@H]3C)cc2-c2nc(C)nc(N)n2)cc1F",
"COc1ncc(Nc2ncc([C@@H](C)N3CCN(S(C)(=O)=O)CC3)cc2-c2cc(N)nc(C)n2)cc1F",
"Cc1... | [
"d8e66f54f52bca8573f0fbc5b43cb4f51c6501da5a362cfa0a702fafc2182819",
"f900f653293e6abadaa4533f8fb0e949b5c1e8b885ce2a37dd04f6019cb5a491",
"4cc057186f613c025aa7f5c32122ada3b8b83da69d17fcdfa72a0b52c8b84bad",
"f8cded657e5aceee3e1a918b02b1886095b7878e73359a2dd8220bc3d2dfb8f4",
"a0cd441ae118f46fa95bb5c8783db38b83b... | 1.639 |
chembl:1528358 | Cc1nc(-c2cc(C(F)(F)F)cnc2Nc2cccc3[nH]ncc23)c2[nH]cnc2n1 | 36b7c1cb213338629754f8dfbbcb0c1224f9d9341432815a37aff218f38b946e | [
"COc1ncc(Nc2ncc(C(C)NC(C)C)cc2-c2nc(C)nc(N)n2)cc1F",
"COc1ncc(Nc2ncc(C(C)(C)N3CCOCC3)cc2-c2nc(C)nc(N)n2)cc1F",
"COc1ccc(Nc2ncc(CN3CCC(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cn1",
"Nc1cc(-c2cccnc2Nc2cccc3[nH]ncc23)nc(C(F)(F)F)n1",
"COc1ccc(Nc2nc(N(C)C)ncc2-c2nc(C)nc(N)n2)cn1",
"Cc1nc(N)nc(-c2cc(CN3CCN(S(C)(=O)=... | [
"8b78fe089ca3758ccf02ef1990e136f60783e4db37d29014cafcb45b301d28a3",
"7d3d33b3470adffd73ff510ed902558752f3dc7f4c642098c09d77b1a6a43d6c",
"de0d9172a09aea1fb76ae05c5f87c11dac1fb8ab83f2c7f7edaa7b5f1af9cd61",
"ef6ee0c027be50d54bc6d9e0bbe08f464d96e6cd5e346ec7b3c2e4d299847a96",
"47a267287338c5bfdadc7fd848be6b4f85d... | 1.639 |
chembl:1528358 | Cc1nc(N)nc(-c2cc([C@@H](C)N3CCN(S(C)(=O)=O)CC3)cnc2Nc2ccc3cccnc3c2)n1 | 97645b0863adc0d86e440e93d0fd992959cb31905962535304deb56d53e9f1f1 | [
"COc1ncc(Nc2ncc(C(C)NC(C)C)cc2-c2nc(C)nc(N)n2)cc1F",
"COc1ncc(Nc2ncc(C(C)(C)N3CCOCC3)cc2-c2nc(C)nc(N)n2)cc1F",
"COc1ccc(Nc2ncc(CN3CCC(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cn1",
"Nc1cc(-c2cccnc2Nc2cccc3[nH]ncc23)nc(C(F)(F)F)n1",
"COc1ccc(Nc2nc(N(C)C)ncc2-c2nc(C)nc(N)n2)cn1",
"Cc1nc(N)nc(-c2cc(CN3CCN(S(C)(=O)=... | [
"8b78fe089ca3758ccf02ef1990e136f60783e4db37d29014cafcb45b301d28a3",
"7d3d33b3470adffd73ff510ed902558752f3dc7f4c642098c09d77b1a6a43d6c",
"de0d9172a09aea1fb76ae05c5f87c11dac1fb8ab83f2c7f7edaa7b5f1af9cd61",
"ef6ee0c027be50d54bc6d9e0bbe08f464d96e6cd5e346ec7b3c2e4d299847a96",
"47a267287338c5bfdadc7fd848be6b4f85d... | 1.638333 |
chembl:1528358 | Cc1nc(N)nc(-c2cc([C@@H](C)N3CCN(S(C)(=O)=O)CC3)cnc2Nc2ccc3cccnc3c2)n1 | 97645b0863adc0d86e440e93d0fd992959cb31905962535304deb56d53e9f1f1 | [
"COc1ccc(Nc2nc3ccccc3cc2-c2nc(C)nc3[nH]cnc23)cn1",
"COc1ccc(Nc2ncc(CN3CCC3)cc2-c2nc(C)nc(N)n2)cn1",
"COc1ccc(Nc2ncc(CN3CCSCC3)cc2-c2nc(C)nc(N)n2)cn1",
"COc1ncc(Nc2nc(CN3CCOCC3)ccc2-c2nc(C)nc(N)n2)cc1F",
"COc1ccc(Nc2ncc(CN3CC4(C3)NC(=O)NC4=O)cc2-c2nc(C)nc(N)n2)cn1",
"COc1ccc(Nc2ncc(C(C)c3ccc(S(C)(=O)=O)cc3... | [
"f7459a89201c31d7bfdf7efd2d5582e8fdbafe1e1ff1fc7377855fe09df5eae0",
"644c898c4aa08246681326017fbc66ba2308cbc42b354f8de879e3914b30ed51",
"853ba723f72d19ad7b6a9efcc4d97d4270acd2fa11e07c0023a137dbb9790fc0",
"bba58378ad78c504900eb8fd40d2a69d3a44c31d5ab7f47ef47645e54fd9d60f",
"e4b18558dd87dc35ac7c908c1b842511d09... | 1.638333 |
chembl:1528358 | COc1ccc(Nc2ncc([C@@H](O)C(C)(C)C)cc2-c2nc(C)nc3[nH]cnc23)cn1 | c59697a41fc95d3ffe8c34b0d171c31a7d7ee781f53d631b2073d6dd397e2988 | [
"COc1ccc(Nc2nc3ccccc3cc2-c2nc(C)nc3[nH]cnc23)cn1",
"COc1ccc(Nc2ncc(CN3CCC3)cc2-c2nc(C)nc(N)n2)cn1",
"COc1ccc(Nc2ncc(CN3CCSCC3)cc2-c2nc(C)nc(N)n2)cn1",
"COc1ncc(Nc2nc(CN3CCOCC3)ccc2-c2nc(C)nc(N)n2)cc1F",
"COc1ccc(Nc2ncc(CN3CC4(C3)NC(=O)NC4=O)cc2-c2nc(C)nc(N)n2)cn1",
"COc1ccc(Nc2ncc(C(C)c3ccc(S(C)(=O)=O)cc3... | [
"f7459a89201c31d7bfdf7efd2d5582e8fdbafe1e1ff1fc7377855fe09df5eae0",
"644c898c4aa08246681326017fbc66ba2308cbc42b354f8de879e3914b30ed51",
"853ba723f72d19ad7b6a9efcc4d97d4270acd2fa11e07c0023a137dbb9790fc0",
"bba58378ad78c504900eb8fd40d2a69d3a44c31d5ab7f47ef47645e54fd9d60f",
"e4b18558dd87dc35ac7c908c1b842511d09... | 1.638 |
chembl:1528358 | COc1ccc(Nc2ncc([C@@H](O)C(C)(C)C)cc2-c2nc(C)nc3[nH]cnc23)cn1 | c59697a41fc95d3ffe8c34b0d171c31a7d7ee781f53d631b2073d6dd397e2988 | [
"Cc1nc(N)nc(-c2cc(CN3CCN(S(C)(=O)=O)CC3)cnc2Nc2cncnc2)n1",
"COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(Cl)n2)cc1",
"COc1ccc(Nc2cnccc2-c2nc(C)nc(N)n2)cn1",
"Cc1nc(-c2cnccc2Nc2cccc3[nH]ncc23)c2[nH]cnc2n1",
"COc1ncc(Nc2ncc(CN3CCN(C(=O)N(C)C)CC3)cc2-c2nc(C)nc(N)n2)cc1F",
"Cc1cnc(Nc2cccnc2)c(-c2nc(C)nc(N)n2)c1",
"Cc... | [
"d3d153f47bc1ea5f8ff73940f93ce709181df714a3580019d80c90cfe13eb5e1",
"00e996f151fe2460e53efaa88bc2c79f2cee39a9d0f43b2d465bbe3af7d21b59",
"16c666bc75e7db8ebf36a050c59b83229a0de988232e9d2fa22812f765719836",
"b145210ad25d64597ffaa9713fff1b7b3190cdc1b8b69cc300302dd1a05e2c92",
"516c4df5f09e820cc89423021e22b2f9f05... | 1.638 |
chembl:1528358 | Cc1nc(N)nc(-c2cc(CN3CCOCC3)cnc2Nc2cnc(Cl)c(NS(C)(=O)=O)c2)n1 | f1426ec2c1dee1f4e6a226af0c6f2a1ea4c9653d5f2e3af908229b687bfbe460 | [
"Cc1nc(N)nc(-c2cc(CN3CCN(S(C)(=O)=O)CC3)cnc2Nc2cncnc2)n1",
"COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(Cl)n2)cc1",
"COc1ccc(Nc2cnccc2-c2nc(C)nc(N)n2)cn1",
"Cc1nc(-c2cnccc2Nc2cccc3[nH]ncc23)c2[nH]cnc2n1",
"COc1ncc(Nc2ncc(CN3CCN(C(=O)N(C)C)CC3)cc2-c2nc(C)nc(N)n2)cc1F",
"Cc1cnc(Nc2cccnc2)c(-c2nc(C)nc(N)n2)c1",
"Cc... | [
"d3d153f47bc1ea5f8ff73940f93ce709181df714a3580019d80c90cfe13eb5e1",
"00e996f151fe2460e53efaa88bc2c79f2cee39a9d0f43b2d465bbe3af7d21b59",
"16c666bc75e7db8ebf36a050c59b83229a0de988232e9d2fa22812f765719836",
"b145210ad25d64597ffaa9713fff1b7b3190cdc1b8b69cc300302dd1a05e2c92",
"516c4df5f09e820cc89423021e22b2f9f05... | 1.635333 |
chembl:1528358 | Cc1nc(N)nc(-c2cc(CN3CCOCC3)cnc2Nc2cnc(Cl)c(NS(C)(=O)=O)c2)n1 | f1426ec2c1dee1f4e6a226af0c6f2a1ea4c9653d5f2e3af908229b687bfbe460 | [
"COc1ccc(Nc2ncc(CN3CCCCC3)cc2-c2nc(C)nc(N)n2)cn1",
"Cc1nc(N)nc(-c2cc(C(C)(C)O)cnc2Nc2cncc(S(C)(=O)=O)c2)n1",
"COc1ncc(Nc2ncc([C@@H](C)N3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cc1C(C)C",
"COc1ncc(Nc2ncc(CN3CCOCC3)cc2-c2nc(C)nc(N)n2)cc1F",
"COc1ccc(Nc2ncc(-c3ccccn3)cc2-c2nc(C)nc(N)n2)cn1",
"COc1ncc(Nc2ncc([C... | [
"5050361b508bb718fcfa45da9f4a97e7fe13cf7bcfbf6f132505cf95f3e7a831",
"3625fbfb06f0e1a399f34cc994d55da947f4363ebeb08a034afc41642128c8e4",
"64e4d287f88ce1a571cf2d5b28513caf36bfba04eb5f56008aa06e4a6a412677",
"3b3c7c7ee63c4ff38e8a1e5b643ef0ae3900f168ce0bac9cdcdf132bd78d15a3",
"02c944111aa558cf11fa7958da42a5ed3b2... | 1.635333 |
chembl:1528358 | CC(=O)Nc1ccc(Nc2ncc(CN3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cc1 | 77c9d992d7c21f6a76ef142d6076222d4732f8c6e0f06e23b8571785d84edb29 | [
"COc1ccc(Nc2ncc(CN3CCCCC3)cc2-c2nc(C)nc(N)n2)cn1",
"Cc1nc(N)nc(-c2cc(C(C)(C)O)cnc2Nc2cncc(S(C)(=O)=O)c2)n1",
"COc1ncc(Nc2ncc([C@@H](C)N3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cc1C(C)C",
"COc1ncc(Nc2ncc(CN3CCOCC3)cc2-c2nc(C)nc(N)n2)cc1F",
"COc1ccc(Nc2ncc(-c3ccccn3)cc2-c2nc(C)nc(N)n2)cn1",
"COc1ncc(Nc2ncc([C... | [
"5050361b508bb718fcfa45da9f4a97e7fe13cf7bcfbf6f132505cf95f3e7a831",
"3625fbfb06f0e1a399f34cc994d55da947f4363ebeb08a034afc41642128c8e4",
"64e4d287f88ce1a571cf2d5b28513caf36bfba04eb5f56008aa06e4a6a412677",
"3b3c7c7ee63c4ff38e8a1e5b643ef0ae3900f168ce0bac9cdcdf132bd78d15a3",
"02c944111aa558cf11fa7958da42a5ed3b2... | 1.634667 |
chembl:1528358 | CC(=O)Nc1ccc(Nc2ncc(CN3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cc1 | 77c9d992d7c21f6a76ef142d6076222d4732f8c6e0f06e23b8571785d84edb29 | [
"CC(=O)Nc1cc(-c2cnccc2Nc2cccc3[nH]ccc23)nc(C)n1",
"Cc1nc(-c2cc(Cl)cnc2Nc2cccc3[nH]ncc23)c2[nH]cnc2n1",
"c1cnc(Nc2cccc3[nH]ccc23)c(-c2ncnc3[nH]cnc23)c1",
"COc1cc(Nc2ncc(CN3CCN(S(C)(=O)=O)C[C@@H]3C)cc2-c2nc(C)nc(N)n2)cnc1Cl",
"COc1ccc(Nc2ncncc2-c2nc(C)nc(N)n2)cn1",
"COc1ncc(Nc2ncc(CN3CCN4C(CCS4(=O)=O)C3)cc2... | [
"5f7ff31fdd989ccb0e6ffc93ec3b8198d81c6bd416bf44279b887129e8757417",
"be122636bb70bf0f4418477bc1c13628f647271ee3641c0a9603cd8b2f1ef94a",
"a3b9fe7361f68f0fa8488e14b7a2778870209e200ff3e8d1117e45030f44ea70",
"9729bba63c88db39f030596d1b7129506f2798e28d6f18400af7a50c7b26b6dd",
"821c53146c11f023ced683a9206aa8297d1... | 1.634667 |
chembl:1528358 | Cc1nc(N)nc(-c2cc(Cl)cnc2Nc2cnc(Cl)c(NS(=O)(=O)N(C)C)c2)n1 | b18861a6cd859d677e022159957766aee895b1109785a00e74df669bb2e4b7a7 | [
"CC(=O)Nc1cc(-c2cnccc2Nc2cccc3[nH]ccc23)nc(C)n1",
"Cc1nc(-c2cc(Cl)cnc2Nc2cccc3[nH]ncc23)c2[nH]cnc2n1",
"c1cnc(Nc2cccc3[nH]ccc23)c(-c2ncnc3[nH]cnc23)c1",
"COc1cc(Nc2ncc(CN3CCN(S(C)(=O)=O)C[C@@H]3C)cc2-c2nc(C)nc(N)n2)cnc1Cl",
"COc1ccc(Nc2ncncc2-c2nc(C)nc(N)n2)cn1",
"COc1ncc(Nc2ncc(CN3CCN4C(CCS4(=O)=O)C3)cc2... | [
"5f7ff31fdd989ccb0e6ffc93ec3b8198d81c6bd416bf44279b887129e8757417",
"be122636bb70bf0f4418477bc1c13628f647271ee3641c0a9603cd8b2f1ef94a",
"a3b9fe7361f68f0fa8488e14b7a2778870209e200ff3e8d1117e45030f44ea70",
"9729bba63c88db39f030596d1b7129506f2798e28d6f18400af7a50c7b26b6dd",
"821c53146c11f023ced683a9206aa8297d1... | 1.634667 |
chembl:1528358 | Cc1nc(N)nc(-c2cc(Cl)cnc2Nc2cnc(Cl)c(NS(=O)(=O)N(C)C)c2)n1 | b18861a6cd859d677e022159957766aee895b1109785a00e74df669bb2e4b7a7 | [
"COc1ccc(Nc2ncc(CN3CC[S+]([O-])CC3)cc2-c2nc(C)nc(N)n2)cn1",
"COc1ccc(Nc2ncc(Br)cc2-c2nc(C)nc(N)n2)cn1",
"Cc1nc(N)c(F)c(-c2cccnc2Nc2cccc3[nH]ncc23)n1",
"Cc1nc(-c2cc(Br)cnc2Nc2cccc3[nH]ncc23)c2[nH]cnc2n1",
"Cc1nc(N)nc(-c2cccnc2Nc2cccc3[nH]ncc23)n1",
"COC(=O)Nc1ccc(Nc2ncc(Cl)cc2-c2nc(C)nc(N)n2)cn1",
"COc1n... | [
"718cc764664f57838dc8bdcd3fc3837c03346f58d7ccfad4edfa960b482cd68e",
"6659727f6ad574945e78588cc997fc28b25bd84775ea11a81a2d72d059c511a0",
"4716be147e82523b374a5804b7beeaf77439ac95df76bc7b98f0af6cda22fcfa",
"50c24c3bc48740ce5f1fd222f8669aece19f3ee6409ef2afa6805cddfa79e0f2",
"954e408b6cc3a2c1004c6de15090e1c38d8... | 1.634667 |
chembl:1528358 | Cc1nc(N)nc(-c2cc(CN3CCN(S(C)(=O)=O)CC3)cnc2Nc2cccc(O)c2)n1 | 1408356ff414a0253865dc5f7c66793aafc4c1767acffb05dfa4ebd8100d294c | [
"COc1ccc(Nc2ncc(CN3CC[S+]([O-])CC3)cc2-c2nc(C)nc(N)n2)cn1",
"COc1ccc(Nc2ncc(Br)cc2-c2nc(C)nc(N)n2)cn1",
"Cc1nc(N)c(F)c(-c2cccnc2Nc2cccc3[nH]ncc23)n1",
"Cc1nc(-c2cc(Br)cnc2Nc2cccc3[nH]ncc23)c2[nH]cnc2n1",
"Cc1nc(N)nc(-c2cccnc2Nc2cccc3[nH]ncc23)n1",
"COC(=O)Nc1ccc(Nc2ncc(Cl)cc2-c2nc(C)nc(N)n2)cn1",
"COc1n... | [
"718cc764664f57838dc8bdcd3fc3837c03346f58d7ccfad4edfa960b482cd68e",
"6659727f6ad574945e78588cc997fc28b25bd84775ea11a81a2d72d059c511a0",
"4716be147e82523b374a5804b7beeaf77439ac95df76bc7b98f0af6cda22fcfa",
"50c24c3bc48740ce5f1fd222f8669aece19f3ee6409ef2afa6805cddfa79e0f2",
"954e408b6cc3a2c1004c6de15090e1c38d8... | 1.633333 |
chembl:1528358 | Cc1nc(N)nc(-c2cc(CN3CCN(S(C)(=O)=O)CC3)cnc2Nc2cccc(O)c2)n1 | 1408356ff414a0253865dc5f7c66793aafc4c1767acffb05dfa4ebd8100d294c | [
"COc1ccc(Nc2nc(-c3ccncc3)ncc2-c2nc(C)nc(N)n2)cn1",
"COc1ccc(Nc2ncc(CNCCO)cc2-c2nc(C)nc(N)n2)cn1",
"COc1ncc(Nc2ncc(C(=O)N3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cc1F",
"CC(=O)Nc1ccc(Nc2ncccc2-c2nc(C)nc3[nH]cnc23)cc1Cl",
"COc1ncc(Nc2ncc(Cc3ccc(S(C)(=O)=O)cc3)cc2-c2nc(C)nc(N)n2)cc1F",
"COc1ccc(Nc2ncc(C(C)=O)n... | [
"99610dc3f4e43854bda3b015df9452d72d72d8d248c8788992205c59732a56b2",
"821f0f7702050f913e1ffdfbb4ea41b87b8785de7869bdf54f2f4213869d68d6",
"4dbd3e7a997fa99e6f33ea089915fc50fb7487bde332276c656b8d7529ea5620",
"6ef66809c63a8346b4e86c00189388961f3b560a30d36a7173b370d15c14635b",
"43c70fb6f1a3d2a1267da4e51928416614f... | 1.633333 |
chembl:1528358 | COc1ccc(Nc2ncc(N3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc3[nH]cnc23)cn1 | 7601ff116557ecf46a7bbf12bba92b1b1c11dc4fe48f8f33aa4257e8379d67a9 | [
"COc1ccc(Nc2nc(-c3ccncc3)ncc2-c2nc(C)nc(N)n2)cn1",
"COc1ccc(Nc2ncc(CNCCO)cc2-c2nc(C)nc(N)n2)cn1",
"COc1ncc(Nc2ncc(C(=O)N3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cc1F",
"CC(=O)Nc1ccc(Nc2ncccc2-c2nc(C)nc3[nH]cnc23)cc1Cl",
"COc1ncc(Nc2ncc(Cc3ccc(S(C)(=O)=O)cc3)cc2-c2nc(C)nc(N)n2)cc1F",
"COc1ccc(Nc2ncc(C(C)=O)n... | [
"99610dc3f4e43854bda3b015df9452d72d72d8d248c8788992205c59732a56b2",
"821f0f7702050f913e1ffdfbb4ea41b87b8785de7869bdf54f2f4213869d68d6",
"4dbd3e7a997fa99e6f33ea089915fc50fb7487bde332276c656b8d7529ea5620",
"6ef66809c63a8346b4e86c00189388961f3b560a30d36a7173b370d15c14635b",
"43c70fb6f1a3d2a1267da4e51928416614f... | 1.632667 |
chembl:1528358 | COc1ccc(Nc2ncc(N3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc3[nH]cnc23)cn1 | 7601ff116557ecf46a7bbf12bba92b1b1c11dc4fe48f8f33aa4257e8379d67a9 | [
"COc1ncc(Nc2ncc(C(C)N3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cc1F",
"COc1ncc(Nc2nc(-c3cccnc3)ccc2-c2nc(C)nc(N)n2)cc1F",
"Cc1nc(N)nc(-c2cc(CN3CCN(S(C)(=O)=O)CC3)cnc2Nc2c[nH]c(=O)c(F)c2)n1",
"COc1ncc(Nc2ncc(C3CCOCC3)cc2-c2nc(C)nc(N)n2)cc1F",
"COc1ccc(Nc2ccncc2-c2nc(C)nc3[nH]cnc23)cn1",
"COc1ncc(Nc2nc(-c3ccnc... | [
"bb95f3c01ef774a30fb6807540e3c7de2c7de2d254a05c58c88e31886419b14a",
"521d97ebb398b47e4f654ab11245c3f719fa01dd4391dcabbe31a1810d93d882",
"84af1ad40a3776aabbee4fa6cddaefcc31ee476ca8b9130f55c516919e59d16e",
"b2eabe8cf77c615a21975b11d4cc68e4f0f6cf59ec57a0c6b2b8b773cc089cdb",
"ce94e19dae52a9ca8e4186aaccdc5849951... | 1.632667 |
chembl:1528358 | Cc1nc(N)nc(-c2cccnc2Nc2cccc(O)c2)n1 | 5a57c381d40460fbc7700027f61a5953186556c5f4387cf198a56595ffc75a18 | [
"COc1ncc(Nc2ncc(C(C)N3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cc1F",
"COc1ncc(Nc2nc(-c3cccnc3)ccc2-c2nc(C)nc(N)n2)cc1F",
"Cc1nc(N)nc(-c2cc(CN3CCN(S(C)(=O)=O)CC3)cnc2Nc2c[nH]c(=O)c(F)c2)n1",
"COc1ncc(Nc2ncc(C3CCOCC3)cc2-c2nc(C)nc(N)n2)cc1F",
"COc1ccc(Nc2ccncc2-c2nc(C)nc3[nH]cnc23)cn1",
"COc1ncc(Nc2nc(-c3ccnc... | [
"bb95f3c01ef774a30fb6807540e3c7de2c7de2d254a05c58c88e31886419b14a",
"521d97ebb398b47e4f654ab11245c3f719fa01dd4391dcabbe31a1810d93d882",
"84af1ad40a3776aabbee4fa6cddaefcc31ee476ca8b9130f55c516919e59d16e",
"b2eabe8cf77c615a21975b11d4cc68e4f0f6cf59ec57a0c6b2b8b773cc089cdb",
"ce94e19dae52a9ca8e4186aaccdc5849951... | 1.631667 |
chembl:1528358 | Cc1nc(N)nc(-c2cccnc2Nc2cccc(O)c2)n1 | 5a57c381d40460fbc7700027f61a5953186556c5f4387cf198a56595ffc75a18 | [
"COc1ccc(Nc2ncc(CN3CCNCC3)cc2-c2nc(C)nc(N)n2)cn1",
"COc1ccc(Nc2nc(N3CCOCC3)ncc2-c2nc(C)nc(N)n2)cn1",
"Cc1nc(N)nc(-c2cc(Cl)cnc2Nc2cncc(F)c2)n1",
"COCCNc1nc(C)nc(-c2cc(Cl)cnc2Nc2cnc(OC)c(F)c2)n1",
"COc1ncc(Nc2ncc(C(C)(C)N3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cc1F",
"COc1ccc(Nc2nc(-c3cccnc3)ccc2-c2nc(C)nc(N... | [
"f0e0e8095f7d49d39d9ca89bdda35c55285f12527ac97e25fb75d5171292fd6e",
"978a567817a6b008d37958b9afa4c451c97fd4f2c38df3f541dbbd30ae879b05",
"06e8b6c7d3af2f19335ad69ef295ecbf4c550dc4cea33c5a08f5c76965d41566",
"36ae35cbb133948f5f8d53c6df0d0eecdb587d5d7720839998e3338bc8736b63",
"ada6426d1d9a3889de2b2434d497f5e3432... | 1.631667 |
chembl:1528358 | Cc1nc(N)nc(-c2cc(C(C)N3CCN(S(C)(=O)=O)CC3)cnc2Nc2ccc3scnc3c2)n1 | a4ecf6903131c6e646315f53eaa3d782fd0b3644a6a7048e05ee700e784188d9 | [
"COc1ccc(Nc2ncc(CN3CCNCC3)cc2-c2nc(C)nc(N)n2)cn1",
"COc1ccc(Nc2nc(N3CCOCC3)ncc2-c2nc(C)nc(N)n2)cn1",
"Cc1nc(N)nc(-c2cc(Cl)cnc2Nc2cncc(F)c2)n1",
"COCCNc1nc(C)nc(-c2cc(Cl)cnc2Nc2cnc(OC)c(F)c2)n1",
"COc1ncc(Nc2ncc(C(C)(C)N3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cc1F",
"COc1ccc(Nc2nc(-c3cccnc3)ccc2-c2nc(C)nc(N... | [
"f0e0e8095f7d49d39d9ca89bdda35c55285f12527ac97e25fb75d5171292fd6e",
"978a567817a6b008d37958b9afa4c451c97fd4f2c38df3f541dbbd30ae879b05",
"06e8b6c7d3af2f19335ad69ef295ecbf4c550dc4cea33c5a08f5c76965d41566",
"36ae35cbb133948f5f8d53c6df0d0eecdb587d5d7720839998e3338bc8736b63",
"ada6426d1d9a3889de2b2434d497f5e3432... | 1.631667 |
chembl:1528358 | Cc1nc(N)nc(-c2cc(C(C)N3CCN(S(C)(=O)=O)CC3)cnc2Nc2ccc3scnc3c2)n1 | a4ecf6903131c6e646315f53eaa3d782fd0b3644a6a7048e05ee700e784188d9 | [
"Cc1nc(N)nc(-c2cc(CN3CCN(S(C)(=O)=O)CC3)cnc2Nc2cnc3c(c2)ncn3C)n1",
"Cc1nc(N)nc(-c2cc(F)cnc2Nc2cncc(F)c2)n1",
"Cc1nc(N)nc(-c2cc([C@@H](C)N3CCN(S(C)(=O)=O)C[C@@H]3C)cnc2Nc2ccc(Cl)nc2)n1",
"COc1ccc(Nc2ncc(N3CC[C@H](CO)C3)cc2-c2nc(C)nc3[nH]cnc23)cn1",
"Cc1nc(-c2cccnc2Nc2cccc3[nH]ncc23)c2c[nH]nc2n1",
"COc1ccc(... | [
"fe9c3691a22b8154b775180eb8e6b2ea5c612f18694ae4baaf9d6c9fad8fa3a1",
"fbfa1ce0753a1db16c9d355030d424a271e115e4518d804073a00620dfe154fb",
"fc8ef75c3b662f4908725b6022fbe2624127b4b2ee6a3a2577dbedbf8fd9e562",
"344b0e589ed71f21274bd736f79904913ee8fe4541e53b83d44ca8be88e83260",
"5347e4fbb9a5e38769550c9cdd947e85aec... | 1.631667 |
chembl:1528358 | COc1ncc(Nc2ncc(C3(O)CC3)cc2-c2nc(C)nc(N)n2)cc1F | 197352e441f75e1251814f0d76776ae00cd3ca81f2032ec1cec48a43570e0aed | [
"Cc1nc(N)nc(-c2cc(CN3CCN(S(C)(=O)=O)CC3)cnc2Nc2cnc3c(c2)ncn3C)n1",
"Cc1nc(N)nc(-c2cc(F)cnc2Nc2cncc(F)c2)n1",
"Cc1nc(N)nc(-c2cc([C@@H](C)N3CCN(S(C)(=O)=O)C[C@@H]3C)cnc2Nc2ccc(Cl)nc2)n1",
"COc1ccc(Nc2ncc(N3CC[C@H](CO)C3)cc2-c2nc(C)nc3[nH]cnc23)cn1",
"Cc1nc(-c2cccnc2Nc2cccc3[nH]ncc23)c2c[nH]nc2n1",
"COc1ccc(... | [
"fe9c3691a22b8154b775180eb8e6b2ea5c612f18694ae4baaf9d6c9fad8fa3a1",
"fbfa1ce0753a1db16c9d355030d424a271e115e4518d804073a00620dfe154fb",
"fc8ef75c3b662f4908725b6022fbe2624127b4b2ee6a3a2577dbedbf8fd9e562",
"344b0e589ed71f21274bd736f79904913ee8fe4541e53b83d44ca8be88e83260",
"5347e4fbb9a5e38769550c9cdd947e85aec... | 1.629 |
chembl:1528358 | COc1ncc(Nc2ncc(C3(O)CC3)cc2-c2nc(C)nc(N)n2)cc1F | 197352e441f75e1251814f0d76776ae00cd3ca81f2032ec1cec48a43570e0aed | [
"COc1ncc(Nc2ncc([C@@H](C)N3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cc1F",
"COc1ccc(Nc2nccnc2-c2cc(N)nc(C)n2)cn1",
"COc1cc(Nc2ncccc2-c2nc(C)nc(N)n2)ccc1F",
"COc1ccc(Nc2ncc(CN[C@H](C)CO)cc2-c2nc(C)nc(N)n2)cn1",
"COc1ncc(Nc2ncc([C@@H](C)N3CCN(S(C)(=O)=O)C[C@@H]3C)cc2-c2cc(N)nc(C)n2)cc1F",
"COc1ccc(Nc2ncc(-c3cc... | [
"c5d6d2912d82d604e93d023290ae31d9c881c8e00f86acba67f1f8e5275a76ac",
"aa1a786506c06422d0e6189cb41dcc0529e5c161901e28cf336d2a14400ce7c8",
"72138e8a7a0e375b1a987ccd061866127d16bb4c676c9eebc9585d0aca5a28c0",
"0518a60ba0c100b4b72efe3de001a0e22a10ed02816e9a4c9a0eeeb491fb2cb4",
"c38645cc6a9a72d9707239bf2d04e093c6e... | 1.629 |
chembl:1528358 | Cc1nc(N)nc(-c2cc(C(C)N3CCOCC3)cnc2Nc2ccc3scnc3c2)n1 | 790688bc14f5c3cfc65693b1745bcb778a7490e8a8f892c0ade7e5a6b6586c3f | [
"COc1ncc(Nc2ncc([C@@H](C)N3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cc1F",
"COc1ccc(Nc2nccnc2-c2cc(N)nc(C)n2)cn1",
"COc1cc(Nc2ncccc2-c2nc(C)nc(N)n2)ccc1F",
"COc1ccc(Nc2ncc(CN[C@H](C)CO)cc2-c2nc(C)nc(N)n2)cn1",
"COc1ncc(Nc2ncc([C@@H](C)N3CCN(S(C)(=O)=O)C[C@@H]3C)cc2-c2cc(N)nc(C)n2)cc1F",
"COc1ccc(Nc2ncc(-c3cc... | [
"c5d6d2912d82d604e93d023290ae31d9c881c8e00f86acba67f1f8e5275a76ac",
"aa1a786506c06422d0e6189cb41dcc0529e5c161901e28cf336d2a14400ce7c8",
"72138e8a7a0e375b1a987ccd061866127d16bb4c676c9eebc9585d0aca5a28c0",
"0518a60ba0c100b4b72efe3de001a0e22a10ed02816e9a4c9a0eeeb491fb2cb4",
"c38645cc6a9a72d9707239bf2d04e093c6e... | 1.629 |
chembl:1528358 | Cc1nc(N)nc(-c2cc(C(C)N3CCOCC3)cnc2Nc2ccc3scnc3c2)n1 | 790688bc14f5c3cfc65693b1745bcb778a7490e8a8f892c0ade7e5a6b6586c3f | [
"COc1ccc(Nc2ncc(C3=CCOCC3)cc2-c2nc(C)nc(N)n2)cn1",
"Cc1ccc2cc(Nc3ncccc3-c3nc(C)nc(N)n3)ccc2n1",
"COc1ccc(Nc2ncc(C3(N4CCN(S(C)(=O)=O)CC4)CC3)cc2-c2nc(C)nc(N)n2)cn1",
"COc1ncc(Nc2ncc(C(OC(=O)c3cccc(Cl)c3)C(C)(C)O)cc2-c2nc(C)nc(N)n2)cc1F",
"Cc1ccc(-c2nc(C)nc(N)n2)c(Nc2cncc(F)c2)n1",
"COc1ccc(Nc2ncc(CNC(C)C)c... | [
"2671b67519c03b673d585135bcb84f2b6b4332ef6c11d0a93bc62bb45032cc2d",
"2d69717fb4149bbc9547c8cbfbbdefd766348177e01ff05f3ad97331f8b52a92",
"9afd2efc0442e2dadd40d1cc430cb510bc8533898cf03c81d4f8d0c7a738008d",
"7150a9ddfd1d7565cacba66adb0cd280f990a883135682207850b48fd69a231b",
"68968b89b591550c81485b880687a90cd40... | 1.629 |
chembl:1528358 | COc1ccc(Nc2ncc(Cc3ccc(S(C)(=O)=O)cc3)cc2-c2nc(C)nc3[nH]cnc23)cn1 | 7bf37dd14201c84e6926c114876660b99cfffc934df3431a93bbfade6b1e903c | [
"COc1ccc(Nc2ncc(C3=CCOCC3)cc2-c2nc(C)nc(N)n2)cn1",
"Cc1ccc2cc(Nc3ncccc3-c3nc(C)nc(N)n3)ccc2n1",
"COc1ccc(Nc2ncc(C3(N4CCN(S(C)(=O)=O)CC4)CC3)cc2-c2nc(C)nc(N)n2)cn1",
"COc1ncc(Nc2ncc(C(OC(=O)c3cccc(Cl)c3)C(C)(C)O)cc2-c2nc(C)nc(N)n2)cc1F",
"Cc1ccc(-c2nc(C)nc(N)n2)c(Nc2cncc(F)c2)n1",
"COc1ccc(Nc2ncc(CNC(C)C)c... | [
"2671b67519c03b673d585135bcb84f2b6b4332ef6c11d0a93bc62bb45032cc2d",
"2d69717fb4149bbc9547c8cbfbbdefd766348177e01ff05f3ad97331f8b52a92",
"9afd2efc0442e2dadd40d1cc430cb510bc8533898cf03c81d4f8d0c7a738008d",
"7150a9ddfd1d7565cacba66adb0cd280f990a883135682207850b48fd69a231b",
"68968b89b591550c81485b880687a90cd40... | 1.628667 |
chembl:1528358 | COc1ccc(Nc2ncc(Cc3ccc(S(C)(=O)=O)cc3)cc2-c2nc(C)nc3[nH]cnc23)cn1 | 7bf37dd14201c84e6926c114876660b99cfffc934df3431a93bbfade6b1e903c | [
"Cc1nc(-c2cc(Cc3ccc(S(C)(=O)=O)cc3)cnc2Nc2cccc3[nH]ncc23)c2[nH]cnc2n1",
"COc1ncc(Nc2ncc(CN3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cc1F",
"Cc1nc(N)nc(-c2cc(CN3CCN(S(C)(=O)=O)CC3)cnc2Nc2ccc(C(F)(F)F)nc2)n1",
"COc1ncc(Nc2ncc(C(C)c3ccc(S(C)(=O)=O)cc3)cc2-c2nc(C)nc(N)n2)cc1F",
"COc1cncc(Nc2ncc(CN3CCN(S(C)(=O)=O)C... | [
"a16f2b61f11a0a6e131877f7f0a56a6cfa7fb8ef9d20d15f69fda1ae41b27281",
"e499719b3dd3b1971006e5ab58ceb588aad58a18087646e5eef796eaee389bfb",
"cf137cd718c29fe3613a8c54bb500d0d8d19b9b7c4bc81a4c7a4472f6256138d",
"8c01a55a447c6e3833f05b202618d5e35d84645567e7b6dd276549b207518112",
"97c2b2b6d93976b6fc0241544ef99347472... | 1.628667 |
chembl:1528358 | COc1ccc(Nc2ncc(CCO)cc2-c2nc(C)nc3[nH]cnc23)cn1 | e4f1261e38de1bb9bdab2e3614ad3a1bbfa36e11709fe82f3f4e9d8275724b7c | [
"Cc1nc(-c2cc(Cc3ccc(S(C)(=O)=O)cc3)cnc2Nc2cccc3[nH]ncc23)c2[nH]cnc2n1",
"COc1ncc(Nc2ncc(CN3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cc1F",
"Cc1nc(N)nc(-c2cc(CN3CCN(S(C)(=O)=O)CC3)cnc2Nc2ccc(C(F)(F)F)nc2)n1",
"COc1ncc(Nc2ncc(C(C)c3ccc(S(C)(=O)=O)cc3)cc2-c2nc(C)nc(N)n2)cc1F",
"COc1cncc(Nc2ncc(CN3CCN(S(C)(=O)=O)C... | [
"a16f2b61f11a0a6e131877f7f0a56a6cfa7fb8ef9d20d15f69fda1ae41b27281",
"e499719b3dd3b1971006e5ab58ceb588aad58a18087646e5eef796eaee389bfb",
"cf137cd718c29fe3613a8c54bb500d0d8d19b9b7c4bc81a4c7a4472f6256138d",
"8c01a55a447c6e3833f05b202618d5e35d84645567e7b6dd276549b207518112",
"97c2b2b6d93976b6fc0241544ef99347472... | 1.628667 |
chembl:1528358 | COc1ccc(Nc2ncc(CCO)cc2-c2nc(C)nc3[nH]cnc23)cn1 | e4f1261e38de1bb9bdab2e3614ad3a1bbfa36e11709fe82f3f4e9d8275724b7c | [
"COc1ccc(Nc2ncc(Cc3ccc(S(C)(=O)=O)cc3)cc2-c2nc(C)nc(N)n2)cn1",
"Cc1nc(N)nc(-c2cc(CN3CCN(S(C)(=O)=O)CC3)cnc2Nc2cccc3[nH]ncc23)n1",
"COc1ncc(Nc2ncc(C(C)(C)C(=O)O)cc2-c2nc(C)nc(N)n2)cc1F",
"COc1ccc(Nc2ncc(C(N)c3ccc(S(=O)(=O)N(C)C)cc3)cc2-c2nc(C)nc(N)n2)cn1",
"CCS(=O)(=O)c1cnc(Nc2cnc(OC)c(F)c2)c(-c2nc(C)nc(N)n2... | [
"c1a28887409487226c0bc2be352c52ccf6b5b4c17653f75ce5b76ee6e0b70599",
"7cdb83b5e71ec8f8151353c57f71f1e4451124dad59157ee3df1e3aae6340f31",
"8df975ae1a4e106ef2e7d09c671485c45fe6910725b04dc77e9430f9111a4eff",
"2ffb9b0b837f209d40bba4ef93b28d06f577b39511582c00f979fa5a1ecc39fb",
"652eec30d858a3969a0a2e6c2621eaf608b... | 1.628667 |
chembl:1528358 | COc1ccc(Nc2ncc([C@H](O)C(C)(C)C)cc2-c2nc(C)nc3[nH]cnc23)cn1 | af24c27f76cbcbc0c74cfa62f635d3eaed79088ea2996747f1548a8222e390e3 | [
"COc1ccc(Nc2ncc(Cc3ccc(S(C)(=O)=O)cc3)cc2-c2nc(C)nc(N)n2)cn1",
"Cc1nc(N)nc(-c2cc(CN3CCN(S(C)(=O)=O)CC3)cnc2Nc2cccc3[nH]ncc23)n1",
"COc1ncc(Nc2ncc(C(C)(C)C(=O)O)cc2-c2nc(C)nc(N)n2)cc1F",
"COc1ccc(Nc2ncc(C(N)c3ccc(S(=O)(=O)N(C)C)cc3)cc2-c2nc(C)nc(N)n2)cn1",
"CCS(=O)(=O)c1cnc(Nc2cnc(OC)c(F)c2)c(-c2nc(C)nc(N)n2... | [
"c1a28887409487226c0bc2be352c52ccf6b5b4c17653f75ce5b76ee6e0b70599",
"7cdb83b5e71ec8f8151353c57f71f1e4451124dad59157ee3df1e3aae6340f31",
"8df975ae1a4e106ef2e7d09c671485c45fe6910725b04dc77e9430f9111a4eff",
"2ffb9b0b837f209d40bba4ef93b28d06f577b39511582c00f979fa5a1ecc39fb",
"652eec30d858a3969a0a2e6c2621eaf608b... | 1.628333 |
chembl:1528358 | COc1ccc(Nc2ncc([C@H](O)C(C)(C)C)cc2-c2nc(C)nc3[nH]cnc23)cn1 | af24c27f76cbcbc0c74cfa62f635d3eaed79088ea2996747f1548a8222e390e3 | [
"COc1ccc(CNc2cnc(Nc3ccc(OC)nc3)c(-c3nc(C)nc4[nH]cnc34)c2)cc1",
"Cc1nc(N)nc(-c2cccnc2Nc2ccc3oc(C)nc3c2)n1",
"COc1ccc(Nc2ncc(Cl)cc2-c2nc(C)nc(N)n2)cn1",
"COc1ccc(Nc2ncccc2-c2nc(C)nc(N)n2)cc1OC",
"COc1ncc(Nc2ncc(CN3CCOCC3)cc2-c2nc(C)nc(N)n2)cc1NS(C)(=O)=O",
"COc1ccc(Nc2ncc(N3CCC(O)C3)cc2-c2nc(C)nc3[nH]cnc23)... | [
"ce8d3500133ecafa86190b8e4145a4e0224510fd05a8a1c6fc74fce03eea3fb4",
"8228361b5b0325f4f7c14e016c65f2fb78fe2d2cf185441cd96fb4bfd610ba18",
"208b25347a6c250774214cf0fb8eda78ef101e57ba357d38b8f759cca83e50e8",
"f35d33be08b8a52dfba25d6f47842f551c8dd4b4a914655d943141d3bf0e536e",
"ce5bd3789b84086945d2da9f05aa534a74b... | 1.628333 |
chembl:1528358 | Cc1nc(N)nc(-c2cc([C@@H](C)N3CCN(S(C)(=O)=O)C[C@@H]3C)cnc2Nc2ccc3scnc3c2)n1 | 191dfde69a39e4b69d3a6a12b50f90a3949e17be6f89f10879c9d9da7191c73e | [
"COc1ccc(CNc2cnc(Nc3ccc(OC)nc3)c(-c3nc(C)nc4[nH]cnc34)c2)cc1",
"Cc1nc(N)nc(-c2cccnc2Nc2ccc3oc(C)nc3c2)n1",
"COc1ccc(Nc2ncc(Cl)cc2-c2nc(C)nc(N)n2)cn1",
"COc1ccc(Nc2ncccc2-c2nc(C)nc(N)n2)cc1OC",
"COc1ncc(Nc2ncc(CN3CCOCC3)cc2-c2nc(C)nc(N)n2)cc1NS(C)(=O)=O",
"COc1ccc(Nc2ncc(N3CCC(O)C3)cc2-c2nc(C)nc3[nH]cnc23)... | [
"ce8d3500133ecafa86190b8e4145a4e0224510fd05a8a1c6fc74fce03eea3fb4",
"8228361b5b0325f4f7c14e016c65f2fb78fe2d2cf185441cd96fb4bfd610ba18",
"208b25347a6c250774214cf0fb8eda78ef101e57ba357d38b8f759cca83e50e8",
"f35d33be08b8a52dfba25d6f47842f551c8dd4b4a914655d943141d3bf0e536e",
"ce5bd3789b84086945d2da9f05aa534a74b... | 1.628333 |
chembl:1528358 | Cc1nc(N)nc(-c2cc([C@@H](C)N3CCN(S(C)(=O)=O)C[C@@H]3C)cnc2Nc2ccc3scnc3c2)n1 | 191dfde69a39e4b69d3a6a12b50f90a3949e17be6f89f10879c9d9da7191c73e | [
"COc1ncc(Nc2ncc([C@H](C)N3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cc1F",
"COc1ccc(Nc2nc(-c3ccc(F)cc3)ncc2-c2nc(C)nc(N)n2)cn1",
"COc1ccc(Nc2ncc(CC3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cn1",
"COc1ccc(Nc2ncc(CNC(C)(C)C)cc2-c2nc(C)nc3[nH]cnc23)cn1",
"COc1ccc(Nc2ncc(CN3CCOCC3)cc2-c2nc(C)nc(N)n2)cn1",
"COc1ccc(N... | [
"44768b4104ba43905a6bfe7dee9390391f7318dfa431c39fb01cade9a06b4e0e",
"476bb0edd2236e8706d84d4574a7406e0059c64d1776be305dfeeee03d84e8b4",
"95350df1a934d316b8fa4a202e492741641ef32ddd022fa3136f9b87d9de34f4",
"f3de9e88ccf2d6b20a6aad1ffdbce884c48ecb45cb5fba3bb16f9bac80e7c410",
"5be4cca7666000e308d157a139afb406e92... | 1.628333 |
chembl:1528358 | COc1cnc(Nc2cnc(Cl)c(N)c2)c(-c2nc(C)nc(N)n2)c1 | 2a28b521305cb8be73a94929d11d6efb68e45a0c68768503a53870e13f46484d | [
"COc1ncc(Nc2ncc([C@H](C)N3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cc1F",
"COc1ccc(Nc2nc(-c3ccc(F)cc3)ncc2-c2nc(C)nc(N)n2)cn1",
"COc1ccc(Nc2ncc(CC3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cn1",
"COc1ccc(Nc2ncc(CNC(C)(C)C)cc2-c2nc(C)nc3[nH]cnc23)cn1",
"COc1ccc(Nc2ncc(CN3CCOCC3)cc2-c2nc(C)nc(N)n2)cn1",
"COc1ccc(N... | [
"44768b4104ba43905a6bfe7dee9390391f7318dfa431c39fb01cade9a06b4e0e",
"476bb0edd2236e8706d84d4574a7406e0059c64d1776be305dfeeee03d84e8b4",
"95350df1a934d316b8fa4a202e492741641ef32ddd022fa3136f9b87d9de34f4",
"f3de9e88ccf2d6b20a6aad1ffdbce884c48ecb45cb5fba3bb16f9bac80e7c410",
"5be4cca7666000e308d157a139afb406e92... | 1.627667 |
chembl:1528358 | COc1cnc(Nc2cnc(Cl)c(N)c2)c(-c2nc(C)nc(N)n2)c1 | 2a28b521305cb8be73a94929d11d6efb68e45a0c68768503a53870e13f46484d | [
"COc1ccc(Nc2ncc(CNc3ccccc3)cc2-c2nc(C)nc3[nH]cnc23)cn1",
"Cc1nc(N)cc(-c2cccnc2Nc2cccc3[nH]ncc23)n1",
"COc1ncc(Nc2ncc(CN3CCN(S(C)(=O)=O)C[C@@H]3C)cc2-c2nc(C)nc(N)n2)cc1F",
"CCOc1ccc(Nc2ncccc2-c2nc(C)nc(N)n2)cn1",
"Nc1ccc(Nc2ncccc2-c2ncnc3[nH]cnc23)cn1",
"COc1ncc(Nc2ncc(C3=CCOCC3)cc2-c2nc(C)nc(N)n2)cc1F",
... | [
"5bd9cd18db5a468e42457cdfbd05dc49dab480277f98ea26273ee69ea0245bb0",
"7625171c1f947a11053e3b679b3ec02c38c2da8197794df17c5abc2c56988866",
"864ef9114df38fffda7b60937ba497d3f1252ffed95dd2c5d7ada2aa645038dd",
"097d6c6b8e3535ec491ca7b98495d6cd3eb02ce09384518ea7025b7f4bae382f",
"998815f67483ff6fb470033e89c824f249e... | 1.627667 |
chembl:1528358 | C=Cc1cnc(Nc2cnc(Cl)c(NS(C)(=O)=O)c2)c(-c2cc(N)nc(C)n2)c1 | 0ebadea7fb295cfceafe2d64e91e44c3b8659717d5d03ed6af7344539bd785bf | [
"COc1ccc(Nc2ncc(CNc3ccccc3)cc2-c2nc(C)nc3[nH]cnc23)cn1",
"Cc1nc(N)cc(-c2cccnc2Nc2cccc3[nH]ncc23)n1",
"COc1ncc(Nc2ncc(CN3CCN(S(C)(=O)=O)C[C@@H]3C)cc2-c2nc(C)nc(N)n2)cc1F",
"CCOc1ccc(Nc2ncccc2-c2nc(C)nc(N)n2)cn1",
"Nc1ccc(Nc2ncccc2-c2ncnc3[nH]cnc23)cn1",
"COc1ncc(Nc2ncc(C3=CCOCC3)cc2-c2nc(C)nc(N)n2)cc1F",
... | [
"5bd9cd18db5a468e42457cdfbd05dc49dab480277f98ea26273ee69ea0245bb0",
"7625171c1f947a11053e3b679b3ec02c38c2da8197794df17c5abc2c56988866",
"864ef9114df38fffda7b60937ba497d3f1252ffed95dd2c5d7ada2aa645038dd",
"097d6c6b8e3535ec491ca7b98495d6cd3eb02ce09384518ea7025b7f4bae382f",
"998815f67483ff6fb470033e89c824f249e... | 1.627667 |
chembl:1528358 | C=Cc1cnc(Nc2cnc(Cl)c(NS(C)(=O)=O)c2)c(-c2cc(N)nc(C)n2)c1 | 0ebadea7fb295cfceafe2d64e91e44c3b8659717d5d03ed6af7344539bd785bf | [
"COc1ccc(Nc2nc(N3CCCC3)ncc2-c2nc(C)nc(N)n2)cn1",
"COc1ncc(Nc2ncc(C(C)(C)O)nc2-c2cc(N)nc(C)n2)cc1F",
"COc1ccc(Nc2ncc(CN3CCN(S(C)(=O)=O)CC3)cc2-c2ncnc(C)n2)cn1",
"COCCNCc1cnc(Nc2ccc(OC)nc2)c(-c2nc(C)nc(N)n2)c1",
"COCCNC(=O)c1cnc(Nc2ccc(OC)nc2)c(-c2nc(C)nc(N)n2)c1",
"Cc1nc(N)nc(-c2cccnc2Nc2ccc3c(c2)OC(F)(F)O... | [
"0d5bfac0cd2bfd1948193d2eaef7055cb400a82cc2afa782946033bbab0d482e",
"164f793fbe5df5ff2976b03c76d2d0534eae8b88702f6b9206241a7837badfcd",
"af8cabb76a0ad0e7beaa179dad8a4f5ddf32f2c48d4b9212058df73ce6320ba7",
"ada5852286e6732cbb8717c42129197e628ca383dc091cbf4a762656cc9fc705",
"308955352258e95a1c8606057b7430a7cc8... | 1.627667 |
chembl:1528358 | COc1ccc(Nc2ncc(C(C)(O)C(F)(F)F)cc2-c2nc(C)nc(N)n2)cn1 | 315311a5da63249f9d3e8a289d30cc97f6899bfcb371f3379a12f2760e78f943 | [
"COc1ccc(Nc2nc(N3CCCC3)ncc2-c2nc(C)nc(N)n2)cn1",
"COc1ncc(Nc2ncc(C(C)(C)O)nc2-c2cc(N)nc(C)n2)cc1F",
"COc1ccc(Nc2ncc(CN3CCN(S(C)(=O)=O)CC3)cc2-c2ncnc(C)n2)cn1",
"COCCNCc1cnc(Nc2ccc(OC)nc2)c(-c2nc(C)nc(N)n2)c1",
"COCCNC(=O)c1cnc(Nc2ccc(OC)nc2)c(-c2nc(C)nc(N)n2)c1",
"Cc1nc(N)nc(-c2cccnc2Nc2ccc3c(c2)OC(F)(F)O... | [
"0d5bfac0cd2bfd1948193d2eaef7055cb400a82cc2afa782946033bbab0d482e",
"164f793fbe5df5ff2976b03c76d2d0534eae8b88702f6b9206241a7837badfcd",
"af8cabb76a0ad0e7beaa179dad8a4f5ddf32f2c48d4b9212058df73ce6320ba7",
"ada5852286e6732cbb8717c42129197e628ca383dc091cbf4a762656cc9fc705",
"308955352258e95a1c8606057b7430a7cc8... | 1.627667 |
chembl:1528358 | COc1ccc(Nc2ncc(C(C)(O)C(F)(F)F)cc2-c2nc(C)nc(N)n2)cn1 | 315311a5da63249f9d3e8a289d30cc97f6899bfcb371f3379a12f2760e78f943 | [
"CC(=O)Nc1ccc(Nc2ncc(Cl)cc2-c2nc(C)nc(N)n2)cn1",
"Cc1nc(N)nc(-c2cc(CN3CCN(S(C)(=O)=O)CC3)cnc2Nc2cncc(F)c2)n1",
"COc1ccc(Nc2ncccc2-c2nc(C)nc(N)n2)cc1F",
"COc1ncc(Nc2ncc(C(=O)N3CCC(O)CC3)cc2-c2nc(C)nc(N)n2)cc1F",
"COc1ccc(Nc2ncc(C(O)c3ccc(S(C)(=O)=O)cc3)cc2-c2nc(C)nc3[nH]cnc23)cn1",
"Cc1nc(N)nc(-c2cc([C@@H]... | [
"d30c54506f8d86019d63cf273ca1baeaa1f253e07d745b192f9bf71fbd0169ef",
"93ceab97a5c729399d4bd84efc5a60f00971fb0f225f349e52883231a5b7701e",
"f4c566a1fee9b1944c99e32304d59b393f638734796b71f677ce1cca8f56af8d",
"c13f340157a6fc2a6244b09309fb4a67ff4125ddbe6f883d5bbced3f13f575b5",
"f3287cb02bfe69121479b8bcad5ba8e3f66... | 1.627667 |
chembl:1528358 | COc1ccc(Nc2ncc(C(O)C(C)(C)C)cc2-c2nc(C)nc3[nH]cnc23)cn1 | c0f5edcd41880f23ba0b590311da1064754c569a27836c0314a8d2e0cd2b90c3 | [
"CC(=O)Nc1ccc(Nc2ncc(Cl)cc2-c2nc(C)nc(N)n2)cn1",
"Cc1nc(N)nc(-c2cc(CN3CCN(S(C)(=O)=O)CC3)cnc2Nc2cncc(F)c2)n1",
"COc1ccc(Nc2ncccc2-c2nc(C)nc(N)n2)cc1F",
"COc1ncc(Nc2ncc(C(=O)N3CCC(O)CC3)cc2-c2nc(C)nc(N)n2)cc1F",
"COc1ccc(Nc2ncc(C(O)c3ccc(S(C)(=O)=O)cc3)cc2-c2nc(C)nc3[nH]cnc23)cn1",
"Cc1nc(N)nc(-c2cc([C@@H]... | [
"d30c54506f8d86019d63cf273ca1baeaa1f253e07d745b192f9bf71fbd0169ef",
"93ceab97a5c729399d4bd84efc5a60f00971fb0f225f349e52883231a5b7701e",
"f4c566a1fee9b1944c99e32304d59b393f638734796b71f677ce1cca8f56af8d",
"c13f340157a6fc2a6244b09309fb4a67ff4125ddbe6f883d5bbced3f13f575b5",
"f3287cb02bfe69121479b8bcad5ba8e3f66... | 1.627333 |
chembl:1528358 | COc1ccc(Nc2ncc(C(O)C(C)(C)C)cc2-c2nc(C)nc3[nH]cnc23)cn1 | c0f5edcd41880f23ba0b590311da1064754c569a27836c0314a8d2e0cd2b90c3 | [
"COc1ccc(Nc2ncc(CN3CCNCC3)cc2-c2nc(C)nc3[nH]cnc23)cn1",
"COc1ccc(Nc2ncc(CNc3cccnn3)cc2-c2nc(C)nc3[nH]cnc23)cn1",
"COc1ccc(Nc2ncc(N3CCOCC3)cc2-c2nc(C)nc3[nH]cnc23)cn1",
"COc1ccc(Nc2nc(OC)ncc2-c2nc(C)nc(N)n2)cn1",
"COc1ncc(Nc2ncc(CN3CCN(S(C)(=O)=O)CC3C(F)(F)F)cc2-c2nc(C)nc(N)n2)cc1F",
"C=Cc1cnc(Nc2ccc(OC)nc... | [
"ff48553bb435ba1805fa05587023460b6f14dd0816e7f497b549d776a6211d36",
"b779cb1ebf249818ab8e0873818e7531e2d746af10c143a7741400219177c800",
"123928cb82e71a5f708658f5ebd64d1998a1e8350e55ef5a4e1a36769a1f5532",
"78b1732788fbe8245682f5b1de5c16568f204f7757b21f2f3e95989f5c1a2210",
"a2bee222f14018cd8f87a2901547e3e822e... | 1.627333 |
chembl:1528358 | CC(=O)Nc1ccc(Nc2ncc(Cc3ccc(S(C)(=O)=O)cc3)cc2-c2nc(C)nc3[nH]cnc23)cn1 | 6ef978bd32a77432ced7d0dea058cbce8f068dae860ced10adaa5eb60fa7228f | [
"COc1ccc(Nc2ncc(CN3CCNCC3)cc2-c2nc(C)nc3[nH]cnc23)cn1",
"COc1ccc(Nc2ncc(CNc3cccnn3)cc2-c2nc(C)nc3[nH]cnc23)cn1",
"COc1ccc(Nc2ncc(N3CCOCC3)cc2-c2nc(C)nc3[nH]cnc23)cn1",
"COc1ccc(Nc2nc(OC)ncc2-c2nc(C)nc(N)n2)cn1",
"COc1ncc(Nc2ncc(CN3CCN(S(C)(=O)=O)CC3C(F)(F)F)cc2-c2nc(C)nc(N)n2)cc1F",
"C=Cc1cnc(Nc2ccc(OC)nc... | [
"ff48553bb435ba1805fa05587023460b6f14dd0816e7f497b549d776a6211d36",
"b779cb1ebf249818ab8e0873818e7531e2d746af10c143a7741400219177c800",
"123928cb82e71a5f708658f5ebd64d1998a1e8350e55ef5a4e1a36769a1f5532",
"78b1732788fbe8245682f5b1de5c16568f204f7757b21f2f3e95989f5c1a2210",
"a2bee222f14018cd8f87a2901547e3e822e... | 1.627333 |
chembl:1528358 | CC(=O)Nc1ccc(Nc2ncc(Cc3ccc(S(C)(=O)=O)cc3)cc2-c2nc(C)nc3[nH]cnc23)cn1 | 6ef978bd32a77432ced7d0dea058cbce8f068dae860ced10adaa5eb60fa7228f | [
"Cc1nc(N)nc(-c2cccnc2Nc2cnc(C)c(NS(C)(=O)=O)c2)n1",
"COc1ccc(Nc2ncc(CN3CCOC[C@@H]3C)cc2-c2nc(C)nc(N)n2)cn1",
"COc1ccc(Nc2ncc(NCc3ccccc3)cc2-c2nc(C)nc3[nH]cnc23)cn1",
"COc1ncc(Nc2ncc(C(C)(C)O)cc2-c2nc(C)nc(N)n2)cc1C(F)(F)F",
"COc1ncc(Nc2ncc([C@H](C)N3CCOCC3)cc2-c2cc(N)nc(C)n2)cc1F",
"Cc1nc(N)nc(-c2cc(CN3CC... | [
"02fbce72c6221036301300132a19e9e0243169ff403c431b8b3dbab538a0d8ec",
"dc7372321917c90526adfdd83bc43aa6afbb125f499badc17b4487cff3d316a7",
"d7f434c3b1db36bdcae4880c8aace5803c95b18a2798c400d575a45ae2ca9e8e",
"87377538031cda39366a6082a4a849c3c1ed720957a6d785c5b6470d2287099f",
"9966e79f942dbf48d5b24c7e4c5832000cd... | 1.627333 |
chembl:1528358 | COc1ccc(Nc2ncccc2-c2nc(C)nc3[nH]cnc23)cn1 | 3d7e109b21fe8dbdebbf38ca6031172e087874ab798aa03ff3e577a87e432094 | [
"Cc1nc(N)nc(-c2cccnc2Nc2cnc(C)c(NS(C)(=O)=O)c2)n1",
"COc1ccc(Nc2ncc(CN3CCOC[C@@H]3C)cc2-c2nc(C)nc(N)n2)cn1",
"COc1ccc(Nc2ncc(NCc3ccccc3)cc2-c2nc(C)nc3[nH]cnc23)cn1",
"COc1ncc(Nc2ncc(C(C)(C)O)cc2-c2nc(C)nc(N)n2)cc1C(F)(F)F",
"COc1ncc(Nc2ncc([C@H](C)N3CCOCC3)cc2-c2cc(N)nc(C)n2)cc1F",
"Cc1nc(N)nc(-c2cc(CN3CC... | [
"02fbce72c6221036301300132a19e9e0243169ff403c431b8b3dbab538a0d8ec",
"dc7372321917c90526adfdd83bc43aa6afbb125f499badc17b4487cff3d316a7",
"d7f434c3b1db36bdcae4880c8aace5803c95b18a2798c400d575a45ae2ca9e8e",
"87377538031cda39366a6082a4a849c3c1ed720957a6d785c5b6470d2287099f",
"9966e79f942dbf48d5b24c7e4c5832000cd... | 1.626333 |
chembl:1528358 | COc1ccc(Nc2ncccc2-c2nc(C)nc3[nH]cnc23)cn1 | 3d7e109b21fe8dbdebbf38ca6031172e087874ab798aa03ff3e577a87e432094 | [
"COc1ccc(Nc2ncc(CN3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc3[nH]cnc23)cn1",
"COc1ncc(Nc2ncc([C@@H](C)N3CCN(S(C)(=O)=O)C[C@@H]3C)cc2-c2nc(C)nc3[nH]cnc23)cc1F",
"COc1ccc(Nc2ncc(-c3cncc(F)c3)cc2-c2nc(C)nc(N)n2)cn1",
"COc1ccc(Nc2ncc(Cl)cc2-c2nc(C)nc3[nH]cnc23)cn1",
"COc1ccc(Nc2nc(N)ncc2-c2nc(C)nc(N)n2)cn1",
"COc1ncc(... | [
"ef4594c98378af53c6ef7f2e682cd550c8620a6bad7379173171fcf1b659758f",
"6eac1e32d57cb0b924219a2975508b35c058ca0e8de861364d4fe865de487770",
"6c1075bb01c865a7ca60f37d5382457ff4d5144fd3b56fbb27eff5e7847f8abb",
"a372517e277f41ad68d5024cad2ad79a008bcc782b1eb79616578991d9e39166",
"bee7b2a089bf5f510492b2e0efb7dbd6faf... | 1.626333 |
chembl:1528358 | Cc1nc(N)nc(-c2cc([C@@H](C)N3CCOCC3)cnc2Nc2cnc(Cl)c(NS(=O)(=O)N(C)C)c2)n1 | 6dd31b6d081dadf0a2a24141ae9647c561234050a95f2c7d58686b90c7abdb4f | [
"COc1ccc(Nc2ncc(CN3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc3[nH]cnc23)cn1",
"COc1ncc(Nc2ncc([C@@H](C)N3CCN(S(C)(=O)=O)C[C@@H]3C)cc2-c2nc(C)nc3[nH]cnc23)cc1F",
"COc1ccc(Nc2ncc(-c3cncc(F)c3)cc2-c2nc(C)nc(N)n2)cn1",
"COc1ccc(Nc2ncc(Cl)cc2-c2nc(C)nc3[nH]cnc23)cn1",
"COc1ccc(Nc2nc(N)ncc2-c2nc(C)nc(N)n2)cn1",
"COc1ncc(... | [
"ef4594c98378af53c6ef7f2e682cd550c8620a6bad7379173171fcf1b659758f",
"6eac1e32d57cb0b924219a2975508b35c058ca0e8de861364d4fe865de487770",
"6c1075bb01c865a7ca60f37d5382457ff4d5144fd3b56fbb27eff5e7847f8abb",
"a372517e277f41ad68d5024cad2ad79a008bcc782b1eb79616578991d9e39166",
"bee7b2a089bf5f510492b2e0efb7dbd6faf... | 1.625 |
chembl:1528358 | Cc1nc(N)nc(-c2cc([C@@H](C)N3CCOCC3)cnc2Nc2cnc(Cl)c(NS(=O)(=O)N(C)C)c2)n1 | 6dd31b6d081dadf0a2a24141ae9647c561234050a95f2c7d58686b90c7abdb4f | [
"COc1ncc(Nc2ncc(CN3CCOC[C@@H]3C)cc2-c2nc(C)nc(N)n2)cc1F",
"COc1ccc(Nc2nc(NC3CCCC3)ncc2-c2nc(C)nc(N)n2)cn1",
"COc1cncc(Nc2ncccc2-c2nc(C)nc3[nH]cnc23)c1",
"COc1ncc(Nc2ncc(C(C)O)cc2-c2nc(C)nc(N)n2)cc1F",
"Cc1cncc(Nc2ncccc2-c2nc(C)nc(N)n2)c1",
"COc1ccc(Nc2ncc(CN3CCN(S(=O)(=O)N(C)C)CC3)cc2-c2nc(C)nc(N)n2)cn1",... | [
"a2a3ed7f5679562fbe23a2b388b5d3c09c644992d7673b0f212449f1b7853fd5",
"f9c72ce3f9a5cec5cb3c1d50f613579dfe1a4752b1718a35c6fdbc575b8977fc",
"16150db7c5b95f2f2896555a9ed466d48fab87d32f62fe7e097f2ee013abcd45",
"b5f3f5b45e659537f22844cc40266710617d849bbcbd87832ba9a388ef3b87ad",
"2ed193a546967b0926006465d081cadd5a1... | 1.625 |
chembl:1528358 | Cc1nc(N)nc(-c2cc(C(C)N3CCN(C(=O)N(C)C)CC3)cnc2Nc2ccc3scnc3c2)n1 | 2d79315359324612d014bd313b7452659faafa9953c92a92dca6fe51212dd527 | [
"COc1ncc(Nc2ncc(CN3CCOC[C@@H]3C)cc2-c2nc(C)nc(N)n2)cc1F",
"COc1ccc(Nc2nc(NC3CCCC3)ncc2-c2nc(C)nc(N)n2)cn1",
"COc1cncc(Nc2ncccc2-c2nc(C)nc3[nH]cnc23)c1",
"COc1ncc(Nc2ncc(C(C)O)cc2-c2nc(C)nc(N)n2)cc1F",
"Cc1cncc(Nc2ncccc2-c2nc(C)nc(N)n2)c1",
"COc1ccc(Nc2ncc(CN3CCN(S(=O)(=O)N(C)C)CC3)cc2-c2nc(C)nc(N)n2)cn1",... | [
"a2a3ed7f5679562fbe23a2b388b5d3c09c644992d7673b0f212449f1b7853fd5",
"f9c72ce3f9a5cec5cb3c1d50f613579dfe1a4752b1718a35c6fdbc575b8977fc",
"16150db7c5b95f2f2896555a9ed466d48fab87d32f62fe7e097f2ee013abcd45",
"b5f3f5b45e659537f22844cc40266710617d849bbcbd87832ba9a388ef3b87ad",
"2ed193a546967b0926006465d081cadd5a1... | 1.624667 |
chembl:1528358 | Cc1nc(N)nc(-c2cc(C(C)N3CCN(C(=O)N(C)C)CC3)cnc2Nc2ccc3scnc3c2)n1 | 2d79315359324612d014bd313b7452659faafa9953c92a92dca6fe51212dd527 | [
"COc1ncc(Nc2ncc(C(C)(C)O)cc2-c2cc(N)nc(C)n2)cc1F",
"COc1ccc(Nc2ncc(OC(F)F)cc2-c2nc(C)nc(N)n2)cn1",
"COc1ccc(Nc2ncc(Cc3ccccc3)cc2-c2nc(C)nc(N)n2)cn1",
"Cc1nc(N)nc(-c2cc(Cl)cnc2Nc2cnc(C)c(NS(C)(=O)=O)c2)n1",
"COc1ccc(Nc2ncc(CN3CCN(S(C)(=O)=O)CC3)cc2-c2cc(N)nc(C)n2)cn1",
"Cc1nc(N)nc(-c2cc(-c3cnn(C)c3)cnc2Nc2... | [
"866a49a43652b384566448bbcdac9697920bbadd772155898e2d5d1990b14020",
"506be3b9dcb5e464c5ddc9943bfa7a94da64c3434fd19d373e99ff3ec7849c72",
"38b5f5dbce0d310d4d355930866d0a51125c66641ead4dfaada6cdcffd42fc76",
"25fbc9067a2ac7d24670c720ecc52acc7ba35ce19718aa2dac722bdadde79a56",
"90b338e2cc2815c5023da8c9f82272acf8a... | 1.624667 |
chembl:1528358 | Cc1nc(N)nc(-c2cc([C@@H](C)N3CCOCC3)cnc2Nc2cnc(Cl)c(NS(C)(=O)=O)c2)n1 | 56be9589b9254458db1f5bf4e7584a853b949744e58f54563c2adb2fe5ff86ed | [
"COc1ncc(Nc2ncc(C(C)(C)O)cc2-c2cc(N)nc(C)n2)cc1F",
"COc1ccc(Nc2ncc(OC(F)F)cc2-c2nc(C)nc(N)n2)cn1",
"COc1ccc(Nc2ncc(Cc3ccccc3)cc2-c2nc(C)nc(N)n2)cn1",
"Cc1nc(N)nc(-c2cc(Cl)cnc2Nc2cnc(C)c(NS(C)(=O)=O)c2)n1",
"COc1ccc(Nc2ncc(CN3CCN(S(C)(=O)=O)CC3)cc2-c2cc(N)nc(C)n2)cn1",
"Cc1nc(N)nc(-c2cc(-c3cnn(C)c3)cnc2Nc2... | [
"866a49a43652b384566448bbcdac9697920bbadd772155898e2d5d1990b14020",
"506be3b9dcb5e464c5ddc9943bfa7a94da64c3434fd19d373e99ff3ec7849c72",
"38b5f5dbce0d310d4d355930866d0a51125c66641ead4dfaada6cdcffd42fc76",
"25fbc9067a2ac7d24670c720ecc52acc7ba35ce19718aa2dac722bdadde79a56",
"90b338e2cc2815c5023da8c9f82272acf8a... | 1.624667 |
chembl:1528358 | Cc1nc(N)nc(-c2cc([C@@H](C)N3CCOCC3)cnc2Nc2cnc(Cl)c(NS(C)(=O)=O)c2)n1 | 56be9589b9254458db1f5bf4e7584a853b949744e58f54563c2adb2fe5ff86ed | [
"COc1ncc(Nc2ncc([C@H](C)N3CCN(S(C)(=O)=O)C[C@@H]3C)cc2-c2nc(C)nc3[nH]cnc23)cc1F",
"COc1ncc(Nc2ncc(C(O)C(C)(C)O)cc2-c2nc(C)nc(N)n2)cc1F",
"Cc1nc(N)cc(-c2nccnc2Nc2cccc3[nH]ncc23)n1",
"COc1ncc(Nc2nc(C)ccc2-c2nc(C)nc(N)n2)cc1F",
"Cc1nc(N)nc(-c2cccnc2Nc2ccc(NC(=O)NC(C)C)nc2)n1",
"COc1ncc(Nc2ncc([C@@H](C)N3CCOC... | [
"7fdd6c79467b66c475398b6486881e398e0feb542448e5d3943a628a2275a173",
"84ca68948d04567666c8d5f9deb2b856096317e0794b816e3d5fa359ead49b6f",
"f72afcee99e12fd6907cdb34da27bc860fceded319af0c5f292e745d1488ad07",
"3f65966c77bb0e534ef14e20545c760951eab6fecf089cef378f0028716727d3",
"25638bf23d2612004c0dcc4dc8659202b8d... | 1.624667 |
chembl:1528358 | Cc1nc(N)nc(-c2cc([C@H](C)N3CCOCC3)cnc2Nc2cnc(Cl)c(NS(C)(=O)=O)c2)n1 | f4fc3aa369780858ca75b5be686e4af3ed9fce060db6e8836d1f344e3595b4ba | [
"COc1ncc(Nc2ncc([C@H](C)N3CCN(S(C)(=O)=O)C[C@@H]3C)cc2-c2nc(C)nc3[nH]cnc23)cc1F",
"COc1ncc(Nc2ncc(C(O)C(C)(C)O)cc2-c2nc(C)nc(N)n2)cc1F",
"Cc1nc(N)cc(-c2nccnc2Nc2cccc3[nH]ncc23)n1",
"COc1ncc(Nc2nc(C)ccc2-c2nc(C)nc(N)n2)cc1F",
"Cc1nc(N)nc(-c2cccnc2Nc2ccc(NC(=O)NC(C)C)nc2)n1",
"COc1ncc(Nc2ncc([C@@H](C)N3CCOC... | [
"7fdd6c79467b66c475398b6486881e398e0feb542448e5d3943a628a2275a173",
"84ca68948d04567666c8d5f9deb2b856096317e0794b816e3d5fa359ead49b6f",
"f72afcee99e12fd6907cdb34da27bc860fceded319af0c5f292e745d1488ad07",
"3f65966c77bb0e534ef14e20545c760951eab6fecf089cef378f0028716727d3",
"25638bf23d2612004c0dcc4dc8659202b8d... | 1.624 |
chembl:1528358 | Cc1nc(N)nc(-c2cc([C@H](C)N3CCOCC3)cnc2Nc2cnc(Cl)c(NS(C)(=O)=O)c2)n1 | f4fc3aa369780858ca75b5be686e4af3ed9fce060db6e8836d1f344e3595b4ba | [
"COc1ccc(Nc2ncc(CN3CCC(O)CC3)cc2-c2nc(C)nc(N)n2)cn1",
"c1cnc(Nc2cccc3[nH]ncc23)c(-c2ncnc3[nH]cnc23)c1",
"COc1ccc(Nc2ncc(-c3cnn(C)c3)cc2-c2nc(C)nc(N)n2)cn1",
"COc1ccc(Nc2ccccc2-c2nc(C)nc(N)n2)cn1",
"COc1ccc(Nc2nc3ccccc3cc2-c2nc(C)nc(N)n2)cn1",
"Cc1nc(N)cc(-c2nc3ccccc3nc2Nc2cccc3[nH]ncc23)n1",
"Cc1nc(N)nc... | [
"d362665bf89cb73f763b808f19164997782861278eb7dabee43948c23820033b",
"7b9ae5ce10c30b064040e912d0bdf4f955047b840c284f9fd38aa5c9edc70ec0",
"1209b46ed8375a6f8557ec5783c737bc0664961ebce227ed98239f139c1e3258",
"8cae7b9bcff969b9855fbfebb775addd3e8843e0014e19e80e8fe456c574fb9b",
"a585fa7954d30f30dde093916b910c44ff8... | 1.624 |
chembl:1528358 | Cc1nc(N)nc(-c2cccnc2Nc2cnc(Cl)c(NS(=O)(=O)C3CC3)c2)n1 | 90b80302efa6617a90f67c0635a6383a78d6fb893153c277547907490925842d | [
"COc1ccc(Nc2ncc(CN3CCC(O)CC3)cc2-c2nc(C)nc(N)n2)cn1",
"c1cnc(Nc2cccc3[nH]ncc23)c(-c2ncnc3[nH]cnc23)c1",
"COc1ccc(Nc2ncc(-c3cnn(C)c3)cc2-c2nc(C)nc(N)n2)cn1",
"COc1ccc(Nc2ccccc2-c2nc(C)nc(N)n2)cn1",
"COc1ccc(Nc2nc3ccccc3cc2-c2nc(C)nc(N)n2)cn1",
"Cc1nc(N)cc(-c2nc3ccccc3nc2Nc2cccc3[nH]ncc23)n1",
"Cc1nc(N)nc... | [
"d362665bf89cb73f763b808f19164997782861278eb7dabee43948c23820033b",
"7b9ae5ce10c30b064040e912d0bdf4f955047b840c284f9fd38aa5c9edc70ec0",
"1209b46ed8375a6f8557ec5783c737bc0664961ebce227ed98239f139c1e3258",
"8cae7b9bcff969b9855fbfebb775addd3e8843e0014e19e80e8fe456c574fb9b",
"a585fa7954d30f30dde093916b910c44ff8... | 1.623667 |
chembl:1528358 | Cc1nc(N)nc(-c2cccnc2Nc2cnc(Cl)c(NS(=O)(=O)C3CC3)c2)n1 | 90b80302efa6617a90f67c0635a6383a78d6fb893153c277547907490925842d | [
"COc1ncc(Nc2ncc(CN3CCN(S(C)(=O)=O)[C@H](C)C3)cc2-c2nc(C)nc(N)n2)cc1F",
"Cc1nc(N)nc(-c2cccnc2Nc2cc[nH]c(=O)c2)n1",
"COc1ncc(Nc2ncc(Cl)cc2-c2nc(C)nc(N)n2)cc1NS(C)(=O)=O",
"COc1cccc(NCc2cnc(Nc3ccc(OC)nc3)c(-c3nc(C)nc4[nH]cnc34)c2)c1",
"COc1ccc(Nc2nc(N3CCCCC3)ncc2-c2nc(C)nc(N)n2)cn1",
"Cc1nc(N)nc(-c2cc(Cl)cnc... | [
"6a3999e8e04688ebdbbf8e21e02f458735544852dd7da7b5a19334a2bf02c565",
"c0704c5a953313f206867d6aa37da884a1d3981938fffd9a5261f1985ac84ae2",
"3ed22acfb8fefe866ca73dca90afb9df913ed5cf8c80330cdd7c65df62283e5f",
"d8e66f54f52bca8573f0fbc5b43cb4f51c6501da5a362cfa0a702fafc2182819",
"f900f653293e6abadaa4533f8fb0e949b5c... | 1.623667 |
chembl:1528358 | COC(=O)N1CCN(Cc2cnc(Nc3ccc(OC)nc3)c(-c3nc(C)nc4[nH]cnc34)c2)CC1 | 16e26f6143d7b14d270111fc6784c92c3d86f096a21e9f446384353adbe4cbac | [
"COc1ncc(Nc2ncc(CN3CCN(S(C)(=O)=O)[C@H](C)C3)cc2-c2nc(C)nc(N)n2)cc1F",
"Cc1nc(N)nc(-c2cccnc2Nc2cc[nH]c(=O)c2)n1",
"COc1ncc(Nc2ncc(Cl)cc2-c2nc(C)nc(N)n2)cc1NS(C)(=O)=O",
"COc1cccc(NCc2cnc(Nc3ccc(OC)nc3)c(-c3nc(C)nc4[nH]cnc34)c2)c1",
"COc1ccc(Nc2nc(N3CCCCC3)ncc2-c2nc(C)nc(N)n2)cn1",
"Cc1nc(N)nc(-c2cc(Cl)cnc... | [
"6a3999e8e04688ebdbbf8e21e02f458735544852dd7da7b5a19334a2bf02c565",
"c0704c5a953313f206867d6aa37da884a1d3981938fffd9a5261f1985ac84ae2",
"3ed22acfb8fefe866ca73dca90afb9df913ed5cf8c80330cdd7c65df62283e5f",
"d8e66f54f52bca8573f0fbc5b43cb4f51c6501da5a362cfa0a702fafc2182819",
"f900f653293e6abadaa4533f8fb0e949b5c... | 1.623667 |
chembl:1528358 | COC(=O)N1CCN(Cc2cnc(Nc3ccc(OC)nc3)c(-c3nc(C)nc4[nH]cnc34)c2)CC1 | 16e26f6143d7b14d270111fc6784c92c3d86f096a21e9f446384353adbe4cbac | [
"COc1ncc(Nc2ncc([C@@H](C)N3CCN(S(C)(=O)=O)CC3)cc2-c2cc(N)nc(C)n2)cc1F",
"Cc1nc(N)nc(-c2cc(CN3CCN(C(=O)N(C)C)CC3)cnc2Nc2c[nH]c(=O)c(F)c2)n1",
"COc1ccc(Nc2ncc(CN3CC(O)C3)cc2-c2nc(C)nc(N)n2)cn1",
"COc1ncc(Nc2ncc(C(C)NC(C)C)cc2-c2nc(C)nc(N)n2)cc1F",
"COc1ncc(Nc2ncc(C(C)(C)N3CCOCC3)cc2-c2nc(C)nc(N)n2)cc1F",
"C... | [
"a0cd441ae118f46fa95bb5c8783db38b83b2d7d6cf2c5fbeedec13cbeb7502b2",
"03a9b1e966acce82d6b5f554efd468d494c1a0c8cb52585422205258bd8f4880",
"88348e263d304efc5143b6af15487626f57fa80eb8b8f19d183129bf2e1eb8d4",
"8b78fe089ca3758ccf02ef1990e136f60783e4db37d29014cafcb45b301d28a3",
"7d3d33b3470adffd73ff510ed902558752f... | 1.623667 |
chembl:1528358 | COc1ccc(NCc2cnc(Nc3ccc(OC)nc3)c(-c3nc(C)nc4[nH]cnc34)c2)cc1 | c6a3fad2cabf9b52f4fae8d36cc6698ece659eece0d9782e9b86d83f254a6449 | [
"COc1ncc(Nc2ncc([C@@H](C)N3CCN(S(C)(=O)=O)CC3)cc2-c2cc(N)nc(C)n2)cc1F",
"Cc1nc(N)nc(-c2cc(CN3CCN(C(=O)N(C)C)CC3)cnc2Nc2c[nH]c(=O)c(F)c2)n1",
"COc1ccc(Nc2ncc(CN3CC(O)C3)cc2-c2nc(C)nc(N)n2)cn1",
"COc1ncc(Nc2ncc(C(C)NC(C)C)cc2-c2nc(C)nc(N)n2)cc1F",
"COc1ncc(Nc2ncc(C(C)(C)N3CCOCC3)cc2-c2nc(C)nc(N)n2)cc1F",
"C... | [
"a0cd441ae118f46fa95bb5c8783db38b83b2d7d6cf2c5fbeedec13cbeb7502b2",
"03a9b1e966acce82d6b5f554efd468d494c1a0c8cb52585422205258bd8f4880",
"88348e263d304efc5143b6af15487626f57fa80eb8b8f19d183129bf2e1eb8d4",
"8b78fe089ca3758ccf02ef1990e136f60783e4db37d29014cafcb45b301d28a3",
"7d3d33b3470adffd73ff510ed902558752f... | 1.623333 |
chembl:1528358 | COc1ccc(NCc2cnc(Nc3ccc(OC)nc3)c(-c3nc(C)nc4[nH]cnc34)c2)cc1 | c6a3fad2cabf9b52f4fae8d36cc6698ece659eece0d9782e9b86d83f254a6449 | [
"COc1ccc(Nc2nc(N(C)C)ncc2-c2nc(C)nc(N)n2)cn1",
"Cc1nc(N)nc(-c2cc(CN3CCN(S(C)(=O)=O)CC3)cnc2Nc2cc(F)cc3[nH]ncc23)n1",
"COc1ccc(Nc2nccnc2-c2nc(C)nc(N)n2)cn1",
"COc1ccc(Nc2nc3ccccc3cc2-c2nc(C)nc3[nH]cnc23)cn1",
"COc1ccc(Nc2ncc(CN3CCC3)cc2-c2nc(C)nc(N)n2)cn1",
"COc1ccc(Nc2ncc(CN3CCSCC3)cc2-c2nc(C)nc(N)n2)cn1"... | [
"47a267287338c5bfdadc7fd848be6b4f85deea72d00f0f6fcdf91c7854becb5e",
"c86de6ca92c9d4bec3c0ee1cd34c39b8a5f04a267ee9a3fe51d918b12f8e7cd0",
"65babc7ed4634d0fc39d9adc7e39327e5bd3550de85b7aad832eb1cc9c524162",
"f7459a89201c31d7bfdf7efd2d5582e8fdbafe1e1ff1fc7377855fe09df5eae0",
"644c898c4aa08246681326017fbc66ba230... | 1.623333 |
chembl:1528358 | COc1ccc(Nc2ncc([C@H](O)C(F)(F)F)cc2-c2nc(C)nc(N)n2)cn1 | 5a5c177edea4ca565bfad355a8ed6867e85f01ed169c3ca44eb3ab657efdf527 | [
"COc1ccc(Nc2nc(N(C)C)ncc2-c2nc(C)nc(N)n2)cn1",
"Cc1nc(N)nc(-c2cc(CN3CCN(S(C)(=O)=O)CC3)cnc2Nc2cc(F)cc3[nH]ncc23)n1",
"COc1ccc(Nc2nccnc2-c2nc(C)nc(N)n2)cn1",
"COc1ccc(Nc2nc3ccccc3cc2-c2nc(C)nc3[nH]cnc23)cn1",
"COc1ccc(Nc2ncc(CN3CCC3)cc2-c2nc(C)nc(N)n2)cn1",
"COc1ccc(Nc2ncc(CN3CCSCC3)cc2-c2nc(C)nc(N)n2)cn1"... | [
"47a267287338c5bfdadc7fd848be6b4f85deea72d00f0f6fcdf91c7854becb5e",
"c86de6ca92c9d4bec3c0ee1cd34c39b8a5f04a267ee9a3fe51d918b12f8e7cd0",
"65babc7ed4634d0fc39d9adc7e39327e5bd3550de85b7aad832eb1cc9c524162",
"f7459a89201c31d7bfdf7efd2d5582e8fdbafe1e1ff1fc7377855fe09df5eae0",
"644c898c4aa08246681326017fbc66ba230... | 1.622333 |
chembl:1528358 | COc1ccc(Nc2ncc([C@H](O)C(F)(F)F)cc2-c2nc(C)nc(N)n2)cn1 | 5a5c177edea4ca565bfad355a8ed6867e85f01ed169c3ca44eb3ab657efdf527 | [
"COc1ccc(Nc2ncc(CN3CC4(C3)NC(=O)NC4=O)cc2-c2nc(C)nc(N)n2)cn1",
"COc1ccc(Nc2ncc(C(C)c3ccc(S(C)(=O)=O)cc3)cc2-c2nc(C)nc(N)n2)cn1",
"Cc1nc(N)cc(-c2cnccc2Nc2cccc3[nH]ccc23)n1",
"Cc1nc(N)nc(-c2cc(CN3CCN(S(C)(=O)=O)CC3)cnc2Nc2cncnc2)n1",
"COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(Cl)n2)cc1",
"COc1ccc(Nc2cnccc2-c2nc(C)... | [
"e4b18558dd87dc35ac7c908c1b842511d09f0abdacf2e51941aab9b9030b9755",
"84eaf2121bac260d8151e535040d704f3f2e43e91b2275c51814508ebee397fe",
"438c5360a1a0379b2023d91d4e0a06e36b169838dce6da8f85962d5427717017",
"d3d153f47bc1ea5f8ff73940f93ce709181df714a3580019d80c90cfe13eb5e1",
"00e996f151fe2460e53efaa88bc2c79f2ce... | 1.622333 |
chembl:1528358 | Cc1nc(N)nc(-c2cc(CN3CCN(S(C)(=O)=O)CC3)cnc2Nc2cc[nH]n2)n1 | 4bd62d094b5e28c2c6304cf99577c8bc51b56f4a1bb520747ce0d8aeb6f07aa7 | [
"COc1ccc(Nc2ncc(CN3CC4(C3)NC(=O)NC4=O)cc2-c2nc(C)nc(N)n2)cn1",
"COc1ccc(Nc2ncc(C(C)c3ccc(S(C)(=O)=O)cc3)cc2-c2nc(C)nc(N)n2)cn1",
"Cc1nc(N)cc(-c2cnccc2Nc2cccc3[nH]ccc23)n1",
"Cc1nc(N)nc(-c2cc(CN3CCN(S(C)(=O)=O)CC3)cnc2Nc2cncnc2)n1",
"COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(Cl)n2)cc1",
"COc1ccc(Nc2cnccc2-c2nc(C)... | [
"e4b18558dd87dc35ac7c908c1b842511d09f0abdacf2e51941aab9b9030b9755",
"84eaf2121bac260d8151e535040d704f3f2e43e91b2275c51814508ebee397fe",
"438c5360a1a0379b2023d91d4e0a06e36b169838dce6da8f85962d5427717017",
"d3d153f47bc1ea5f8ff73940f93ce709181df714a3580019d80c90cfe13eb5e1",
"00e996f151fe2460e53efaa88bc2c79f2ce... | 1.622 |
chembl:1528358 | Cc1nc(N)nc(-c2cc(CN3CCN(S(C)(=O)=O)CC3)cnc2Nc2cc[nH]n2)n1 | 4bd62d094b5e28c2c6304cf99577c8bc51b56f4a1bb520747ce0d8aeb6f07aa7 | [
"COc1ncc(Nc2ncc(CN3CCN(C(=O)N(C)C)CC3)cc2-c2nc(C)nc(N)n2)cc1F",
"Cc1cnc(Nc2cccnc2)c(-c2nc(C)nc(N)n2)c1",
"Cc1nc(N)nc(-c2cccnc2Nc2ccc(NC(=O)Nc3cccc(F)c3)nc2)n1",
"COc1ccc(Nc2ncc(CN3CCCCC3)cc2-c2nc(C)nc(N)n2)cn1",
"Cc1nc(N)nc(-c2cc(C(C)(C)O)cnc2Nc2cncc(S(C)(=O)=O)c2)n1",
"COc1ncc(Nc2ncc([C@@H](C)N3CCN(S(C)(... | [
"516c4df5f09e820cc89423021e22b2f9f05837550668f699c0be5f65268a6489",
"275a117c94adb6572f05df28c2a0d933ed75c7137e2c0efcc5b61bc143bd7b41",
"2eee9ef61c663a4cf19c23e51aca6fcfb188625c68151ab65ad81304773e9190",
"5050361b508bb718fcfa45da9f4a97e7fe13cf7bcfbf6f132505cf95f3e7a831",
"3625fbfb06f0e1a399f34cc994d55da947f... | 1.622 |
chembl:1528358 | Cc1nc(N)nc(-c2cc([C@H](C)N3CCOCC3)cnc2Nc2cnc(Cl)c(NS(=O)(=O)N(C)C)c2)n1 | d07fa51c69462a5bfb5d476f4d6b54c5f5c7f7c72f3b8979ec164721d43b225e | [
"COc1ncc(Nc2ncc(CN3CCN(C(=O)N(C)C)CC3)cc2-c2nc(C)nc(N)n2)cc1F",
"Cc1cnc(Nc2cccnc2)c(-c2nc(C)nc(N)n2)c1",
"Cc1nc(N)nc(-c2cccnc2Nc2ccc(NC(=O)Nc3cccc(F)c3)nc2)n1",
"COc1ccc(Nc2ncc(CN3CCCCC3)cc2-c2nc(C)nc(N)n2)cn1",
"Cc1nc(N)nc(-c2cc(C(C)(C)O)cnc2Nc2cncc(S(C)(=O)=O)c2)n1",
"COc1ncc(Nc2ncc([C@@H](C)N3CCN(S(C)(... | [
"516c4df5f09e820cc89423021e22b2f9f05837550668f699c0be5f65268a6489",
"275a117c94adb6572f05df28c2a0d933ed75c7137e2c0efcc5b61bc143bd7b41",
"2eee9ef61c663a4cf19c23e51aca6fcfb188625c68151ab65ad81304773e9190",
"5050361b508bb718fcfa45da9f4a97e7fe13cf7bcfbf6f132505cf95f3e7a831",
"3625fbfb06f0e1a399f34cc994d55da947f... | 1.622 |
chembl:1528358 | Cc1nc(N)nc(-c2cc([C@H](C)N3CCOCC3)cnc2Nc2cnc(Cl)c(NS(=O)(=O)N(C)C)c2)n1 | d07fa51c69462a5bfb5d476f4d6b54c5f5c7f7c72f3b8979ec164721d43b225e | [
"COc1ccc(Nc2ncc(-c3ccccn3)cc2-c2nc(C)nc(N)n2)cn1",
"COc1ncc(Nc2ncc([C@H](C)N3CCN(S(C)(=O)=O)C[C@H]3C)cc2-c2nc(C)nc(N)n2)cc1F",
"Cc1nc(N)nc(-c2cccnc2Nc2ccc(Cl)nc2)n1",
"CC(=O)Nc1cc(-c2cnccc2Nc2cccc3[nH]ccc23)nc(C)n1",
"Cc1nc(-c2cc(Cl)cnc2Nc2cccc3[nH]ncc23)c2[nH]cnc2n1",
"c1cnc(Nc2cccc3[nH]ccc23)c(-c2ncnc3[... | [
"02c944111aa558cf11fa7958da42a5ed3b2e1c547114cd434e597f874ece4478",
"6755c73c56a2207199908b2ba118db72ce1e48b2ab76ed4465f186f01b62b0e3",
"77e62c86c4ba9052bde74292f992c2c345eab0fdd37b1d763a47055be3c533da",
"5f7ff31fdd989ccb0e6ffc93ec3b8198d81c6bd416bf44279b887129e8757417",
"be122636bb70bf0f4418477bc1c13628f64... | 1.622 |
chembl:1528358 | Cc1nc(N)nc(-c2cccnc2Nc2cnc(Cl)c(NS(=O)(=O)c3ccc(F)cc3)c2)n1 | 6aba6c32334d33fec7798714efd23f616a31b06abb86e747a77f40784b28750a | [
"COc1ccc(Nc2ncc(-c3ccccn3)cc2-c2nc(C)nc(N)n2)cn1",
"COc1ncc(Nc2ncc([C@H](C)N3CCN(S(C)(=O)=O)C[C@H]3C)cc2-c2nc(C)nc(N)n2)cc1F",
"Cc1nc(N)nc(-c2cccnc2Nc2ccc(Cl)nc2)n1",
"CC(=O)Nc1cc(-c2cnccc2Nc2cccc3[nH]ccc23)nc(C)n1",
"Cc1nc(-c2cc(Cl)cnc2Nc2cccc3[nH]ncc23)c2[nH]cnc2n1",
"c1cnc(Nc2cccc3[nH]ccc23)c(-c2ncnc3[... | [
"02c944111aa558cf11fa7958da42a5ed3b2e1c547114cd434e597f874ece4478",
"6755c73c56a2207199908b2ba118db72ce1e48b2ab76ed4465f186f01b62b0e3",
"77e62c86c4ba9052bde74292f992c2c345eab0fdd37b1d763a47055be3c533da",
"5f7ff31fdd989ccb0e6ffc93ec3b8198d81c6bd416bf44279b887129e8757417",
"be122636bb70bf0f4418477bc1c13628f64... | 1.622 |
chembl:1528358 | Cc1nc(N)nc(-c2cccnc2Nc2cnc(Cl)c(NS(=O)(=O)c3ccc(F)cc3)c2)n1 | 6aba6c32334d33fec7798714efd23f616a31b06abb86e747a77f40784b28750a | [
"COc1ccc(Nc2ncncc2-c2nc(C)nc(N)n2)cn1",
"COc1ncc(Nc2ncc(CN3CCN4C(CCS4(=O)=O)C3)cc2-c2nc(C)nc(N)n2)cc1F",
"COc1ncc(Nc2ncccc2-c2nc(C)nc(N)n2)cc1Cl",
"COc1ccc(Nc2ncc(CN3CC[S+]([O-])CC3)cc2-c2nc(C)nc(N)n2)cn1",
"COc1ccc(Nc2ncc(Br)cc2-c2nc(C)nc(N)n2)cn1",
"Cc1nc(N)c(F)c(-c2cccnc2Nc2cccc3[nH]ncc23)n1",
"Cc1nc... | [
"821c53146c11f023ced683a9206aa8297d124cd51420a17645a5dda600ecbc8e",
"79eaa9f1cb67058284da8de2e142c3c23020f49f6ed7b8be59ae46383b016d1b",
"2c93f29215c8614836f5c358e162cd3c36cdaaf954cd504d7dc9885b195a21da",
"718cc764664f57838dc8bdcd3fc3837c03346f58d7ccfad4edfa960b482cd68e",
"6659727f6ad574945e78588cc997fc28b25... | 1.622 |
chembl:1528358 | Cc1nc(N)nc(-c2cccnc2Nc2cnc(Cl)c(NS(=O)(=O)N3CCOCC3)c2)n1 | e515617c6091a0306fbe297cb056cf4f01728c2273a634c119e6da85afecc34b | [
"COc1ccc(Nc2ncncc2-c2nc(C)nc(N)n2)cn1",
"COc1ncc(Nc2ncc(CN3CCN4C(CCS4(=O)=O)C3)cc2-c2nc(C)nc(N)n2)cc1F",
"COc1ncc(Nc2ncccc2-c2nc(C)nc(N)n2)cc1Cl",
"COc1ccc(Nc2ncc(CN3CC[S+]([O-])CC3)cc2-c2nc(C)nc(N)n2)cn1",
"COc1ccc(Nc2ncc(Br)cc2-c2nc(C)nc(N)n2)cn1",
"Cc1nc(N)c(F)c(-c2cccnc2Nc2cccc3[nH]ncc23)n1",
"Cc1nc... | [
"821c53146c11f023ced683a9206aa8297d124cd51420a17645a5dda600ecbc8e",
"79eaa9f1cb67058284da8de2e142c3c23020f49f6ed7b8be59ae46383b016d1b",
"2c93f29215c8614836f5c358e162cd3c36cdaaf954cd504d7dc9885b195a21da",
"718cc764664f57838dc8bdcd3fc3837c03346f58d7ccfad4edfa960b482cd68e",
"6659727f6ad574945e78588cc997fc28b25... | 1.621 |
chembl:1528358 | Cc1nc(N)nc(-c2cccnc2Nc2cnc(Cl)c(NS(=O)(=O)N3CCOCC3)c2)n1 | e515617c6091a0306fbe297cb056cf4f01728c2273a634c119e6da85afecc34b | [
"Cc1nc(N)nc(-c2cccnc2Nc2cccc3[nH]ncc23)n1",
"COC(=O)Nc1ccc(Nc2ncc(Cl)cc2-c2nc(C)nc(N)n2)cn1",
"COc1ncc(Nc2ncc([C@@H](C)N3CCN(S(C)(=O)=O)C[C@H]3C)cc2-c2nc(C)nc(N)n2)cc1F",
"COc1ccc(Nc2nc(-c3ccncc3)ncc2-c2nc(C)nc(N)n2)cn1",
"COc1ccc(Nc2ncc(CNCCO)cc2-c2nc(C)nc(N)n2)cn1",
"COc1ncc(Nc2ncc(C(=O)N3CCN(S(C)(=O)=O... | [
"954e408b6cc3a2c1004c6de15090e1c38d8b2301898ff876066b4eca1f99d6a2",
"77965f1e021d091f9fe2d2c4383506c26b1907953a49df586ed0e172d1ead2e8",
"8cbb7cb39b9647cd56e277b14b9781d61fc15969804b50f3868e8ab58a3b58f7",
"99610dc3f4e43854bda3b015df9452d72d72d8d248c8788992205c59732a56b2",
"821f0f7702050f913e1ffdfbb4ea41b87b8... | 1.621 |
chembl:1528358 | Cc1nc(N)nc(-c2cccnc2Nc2cnc(Cl)c(NS(=O)(=O)N(C)C(C)C)c2)n1 | a4492ac4d68560ac3294bc0b137cbdb5d64add79b65807aaf1d8489c2d800d91 | [
"Cc1nc(N)nc(-c2cccnc2Nc2cccc3[nH]ncc23)n1",
"COC(=O)Nc1ccc(Nc2ncc(Cl)cc2-c2nc(C)nc(N)n2)cn1",
"COc1ncc(Nc2ncc([C@@H](C)N3CCN(S(C)(=O)=O)C[C@H]3C)cc2-c2nc(C)nc(N)n2)cc1F",
"COc1ccc(Nc2nc(-c3ccncc3)ncc2-c2nc(C)nc(N)n2)cn1",
"COc1ccc(Nc2ncc(CNCCO)cc2-c2nc(C)nc(N)n2)cn1",
"COc1ncc(Nc2ncc(C(=O)N3CCN(S(C)(=O)=O... | [
"954e408b6cc3a2c1004c6de15090e1c38d8b2301898ff876066b4eca1f99d6a2",
"77965f1e021d091f9fe2d2c4383506c26b1907953a49df586ed0e172d1ead2e8",
"8cbb7cb39b9647cd56e277b14b9781d61fc15969804b50f3868e8ab58a3b58f7",
"99610dc3f4e43854bda3b015df9452d72d72d8d248c8788992205c59732a56b2",
"821f0f7702050f913e1ffdfbb4ea41b87b8... | 1.621 |
chembl:1528358 | Cc1nc(N)nc(-c2cccnc2Nc2cnc(Cl)c(NS(=O)(=O)N(C)C(C)C)c2)n1 | a4492ac4d68560ac3294bc0b137cbdb5d64add79b65807aaf1d8489c2d800d91 | [
"COc1ncc(Nc2ncc(Cc3ccc(S(C)(=O)=O)cc3)cc2-c2nc(C)nc(N)n2)cc1F",
"COc1ccc(Nc2ncc(C(C)=O)nc2-c2cc(N)nc(C)n2)cn1",
"COc1ccc(Nc2ncc(C)cc2-c2nc(C)nc(N)n2)cn1",
"COc1ncc(Nc2ncc(C(C)N3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cc1F",
"COc1ncc(Nc2nc(-c3cccnc3)ccc2-c2nc(C)nc(N)n2)cc1F",
"Cc1nc(N)nc(-c2cc(CN3CCN(S(C)(=O... | [
"43c70fb6f1a3d2a1267da4e51928416614fab8b4acaef501684b9b305542708a",
"b5ed809317099641343f56d01cef85b81a8cc966f14a2e297c132d1d01bc3b42",
"99a494de1a3a10ce868a3f0ca10c89c0262d63ad791b7e44147be21474c8f99a",
"bb95f3c01ef774a30fb6807540e3c7de2c7de2d254a05c58c88e31886419b14a",
"521d97ebb398b47e4f654ab11245c3f719f... | 1.621 |
chembl:1528358 | COc1ncc(Nc2ncccc2-c2nc(C)nc3[nH]cnc23)cn1 | 5065e61d9e14c10b5cccd3ecd5f21f00e135747fc3dd6492230ea63fd9445ce8 | [
"COc1ncc(Nc2ncc(Cc3ccc(S(C)(=O)=O)cc3)cc2-c2nc(C)nc(N)n2)cc1F",
"COc1ccc(Nc2ncc(C(C)=O)nc2-c2cc(N)nc(C)n2)cn1",
"COc1ccc(Nc2ncc(C)cc2-c2nc(C)nc(N)n2)cn1",
"COc1ncc(Nc2ncc(C(C)N3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cc1F",
"COc1ncc(Nc2nc(-c3cccnc3)ccc2-c2nc(C)nc(N)n2)cc1F",
"Cc1nc(N)nc(-c2cc(CN3CCN(S(C)(=O... | [
"43c70fb6f1a3d2a1267da4e51928416614fab8b4acaef501684b9b305542708a",
"b5ed809317099641343f56d01cef85b81a8cc966f14a2e297c132d1d01bc3b42",
"99a494de1a3a10ce868a3f0ca10c89c0262d63ad791b7e44147be21474c8f99a",
"bb95f3c01ef774a30fb6807540e3c7de2c7de2d254a05c58c88e31886419b14a",
"521d97ebb398b47e4f654ab11245c3f719f... | 1.620667 |
chembl:1528358 | COc1ncc(Nc2ncccc2-c2nc(C)nc3[nH]cnc23)cn1 | 5065e61d9e14c10b5cccd3ecd5f21f00e135747fc3dd6492230ea63fd9445ce8 | [
"COc1ccc(Nc2ccncc2-c2nc(C)nc3[nH]cnc23)cn1",
"COc1ncc(Nc2nc(-c3ccncc3)ccc2-c2nc(C)nc(N)n2)cc1F",
"COc1cccc(Nc2cnc(Nc3ccc(OC)nc3)c(-c3nc(C)nc4[nH]cnc34)c2)c1",
"COc1ccc(Nc2ncc(CN3CCNCC3)cc2-c2nc(C)nc(N)n2)cn1",
"COc1ccc(Nc2nc(N3CCOCC3)ncc2-c2nc(C)nc(N)n2)cn1",
"Cc1nc(N)nc(-c2cc(Cl)cnc2Nc2cncc(F)c2)n1",
"... | [
"ce94e19dae52a9ca8e4186aaccdc58499513e3ccaef4c314176a3f2c358758f7",
"7c8a868b1b1bf5ee91992b913ea1de7b1b4b8b84810a8510b9bd8fbc304eb4be",
"7eca72ffba7c1a634480ede564bc1b29fbeede4b2c794355b64e94bab4bec353",
"f0e0e8095f7d49d39d9ca89bdda35c55285f12527ac97e25fb75d5171292fd6e",
"978a567817a6b008d37958b9afa4c451c97... | 1.620667 |
chembl:1528358 | Cc1nc(N)cc(-c2cccnc2Nc2cnc(Cl)c(NS(C)(=O)=O)c2)n1 | 9fcccc338dbedf9adce7cf2c81af3d07f0903324b1e093a4ee98e6f0e603f01d | [
"COc1ccc(Nc2ccncc2-c2nc(C)nc3[nH]cnc23)cn1",
"COc1ncc(Nc2nc(-c3ccncc3)ccc2-c2nc(C)nc(N)n2)cc1F",
"COc1cccc(Nc2cnc(Nc3ccc(OC)nc3)c(-c3nc(C)nc4[nH]cnc34)c2)c1",
"COc1ccc(Nc2ncc(CN3CCNCC3)cc2-c2nc(C)nc(N)n2)cn1",
"COc1ccc(Nc2nc(N3CCOCC3)ncc2-c2nc(C)nc(N)n2)cn1",
"Cc1nc(N)nc(-c2cc(Cl)cnc2Nc2cncc(F)c2)n1",
"... | [
"ce94e19dae52a9ca8e4186aaccdc58499513e3ccaef4c314176a3f2c358758f7",
"7c8a868b1b1bf5ee91992b913ea1de7b1b4b8b84810a8510b9bd8fbc304eb4be",
"7eca72ffba7c1a634480ede564bc1b29fbeede4b2c794355b64e94bab4bec353",
"f0e0e8095f7d49d39d9ca89bdda35c55285f12527ac97e25fb75d5171292fd6e",
"978a567817a6b008d37958b9afa4c451c97... | 1.62 |
chembl:1528358 | Cc1nc(N)cc(-c2cccnc2Nc2cnc(Cl)c(NS(C)(=O)=O)c2)n1 | 9fcccc338dbedf9adce7cf2c81af3d07f0903324b1e093a4ee98e6f0e603f01d | [
"COc1ncc(Nc2ncc(C(C)(C)N3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cc1F",
"COc1ccc(Nc2nc(-c3cccnc3)ccc2-c2nc(C)nc(N)n2)cn1",
"Cc1nc(N)cc(-c2cnccc2Nc2cccc3[nH]ncc23)n1",
"Cc1nc(N)nc(-c2cc(CN3CCN(S(C)(=O)=O)CC3)cnc2Nc2cnc3c(c2)ncn3C)n1",
"Cc1nc(N)nc(-c2cc(F)cnc2Nc2cncc(F)c2)n1",
"Cc1nc(N)nc(-c2cc([C@@H](C)N3CCN... | [
"ada6426d1d9a3889de2b2434d497f5e3432c8fc843a81b300f659935b6e798a9",
"ac9e3fe0a83ca78f74d1171199b055e40914228119882e3fabd170b3f76c65f2",
"ac7a660c4813ebef5e39c23a8ed4ac58a923217a7149956988286cff465681c3",
"fe9c3691a22b8154b775180eb8e6b2ea5c612f18694ae4baaf9d6c9fad8fa3a1",
"fbfa1ce0753a1db16c9d355030d424a271e... | 1.62 |
chembl:1528358 | Cc1nc(N)nc(-c2cccnc2Nc2cnc(Cl)c(N)c2)n1 | b0103aee679738b65c2ac090abe039be2eaa82281862c5f380bea389052f2214 | [
"COc1ncc(Nc2ncc(C(C)(C)N3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cc1F",
"COc1ccc(Nc2nc(-c3cccnc3)ccc2-c2nc(C)nc(N)n2)cn1",
"Cc1nc(N)cc(-c2cnccc2Nc2cccc3[nH]ncc23)n1",
"Cc1nc(N)nc(-c2cc(CN3CCN(S(C)(=O)=O)CC3)cnc2Nc2cnc3c(c2)ncn3C)n1",
"Cc1nc(N)nc(-c2cc(F)cnc2Nc2cncc(F)c2)n1",
"Cc1nc(N)nc(-c2cc([C@@H](C)N3CCN... | [
"ada6426d1d9a3889de2b2434d497f5e3432c8fc843a81b300f659935b6e798a9",
"ac9e3fe0a83ca78f74d1171199b055e40914228119882e3fabd170b3f76c65f2",
"ac7a660c4813ebef5e39c23a8ed4ac58a923217a7149956988286cff465681c3",
"fe9c3691a22b8154b775180eb8e6b2ea5c612f18694ae4baaf9d6c9fad8fa3a1",
"fbfa1ce0753a1db16c9d355030d424a271e... | 1.619333 |
chembl:1528358 | Cc1nc(N)nc(-c2cccnc2Nc2cnc(Cl)c(N)c2)n1 | b0103aee679738b65c2ac090abe039be2eaa82281862c5f380bea389052f2214 | [
"Cc1nc(-c2cccnc2Nc2cccc3[nH]ncc23)c2c[nH]nc2n1",
"COc1ccc(Nc2ncc(CN3CC(N)C3)cc2-c2nc(C)nc(N)n2)cn1",
"Cc1nc(N)nc(-c2cc(CN3CCN(S(C)(=O)=O)CC3)cnc2Nc2ccc3ocnc3c2)n1",
"COc1ncc(Nc2ncc([C@@H](C)N3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cc1F",
"COc1ccc(Nc2nccnc2-c2cc(N)nc(C)n2)cn1",
"COc1cc(Nc2ncccc2-c2nc(C)nc(N... | [
"5347e4fbb9a5e38769550c9cdd947e85aec7be6cef5becda417c1bf7b3705bc2",
"90dfb55b6c18f73f53cefad08bf13b1087c3e39ad25f986209f1feb7c2ff5449",
"4c1e76cafadd40db597b879783b076a90c3161b42f3d211e0b892266c3ba5570",
"c5d6d2912d82d604e93d023290ae31d9c881c8e00f86acba67f1f8e5275a76ac",
"aa1a786506c06422d0e6189cb41dcc0529e... | 1.619333 |
chembl:1528507 | COC(=O)c1cc(C(=O)CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)on1 | 03f06963212131bbbdd000a9cc9218f5034a89f526ea68be8db276170d9ccce1 | [
"O=C(Nc1ccc(F)cn1)c1ccc(S(=O)(=O)Cc2ccccc2O)nc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccc3nsnc3c2)nc1",
"CC1N=Nc2cc(CSc3ccc(C(=O)Nc4ccc(F)cc4)cn3)ccc21",
"O=C(Nc1ccc(F)cc1)c1ccc(SCC(=O)c2ccccn2)nc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccc(-n3cncn3)cc2)nc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccc(-n3cccn3)cc2)nc1",
"Cc1ccc2sc... | [
"20006efd7f8cd0097dfd7331e99af3a584bd8c28efe345ccba6022ea81859053",
"61f9c7cde6705472c0d5081b88bf2dc38f3df8d21c2e21144ac552b8ffc6ec3d",
"68d0b34985ce800cbe6a0c2fb775e82662042b62ca3da2a881683b089be74568",
"ffbce3ff88ba07b54bcd52b13c06d83fd2dca6e08636f5868cea1a594c6c5431",
"2c936aa4f2c264c3b9face6c6b4cd10aeb1... | 1.67 |
chembl:1528507 | COC(=O)c1cc(C(=O)CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)on1 | 03f06963212131bbbdd000a9cc9218f5034a89f526ea68be8db276170d9ccce1 | [
"COC(=O)c1ccc(CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)cc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2cccc(-n3cccc3)c2)nc1",
"COc1ccc(C(=O)CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)cc1",
"O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1ccc(OC(F)(F)F)cc1",
"O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1",
"O=C(O)c1ccc(NC(=O)c2ccc(SCc3ccc... | [
"a04f8c455843a85a974ffbdea1227ea4e55c522290711003c1663d8780181d75",
"928a6fb62f0e114843904bea44ba8dae0e2c4ad7a628560f60e8b7561590216e",
"9eae6fd0ff3e97851ec7f74772186b1df77bed105c485a056aac11732b708397",
"5d873519916006178c7e40b45b43aeaed242cb9ad7917fe56ab642c3450a387d",
"6e816166cd809c04b879c2bc604220c304a... | 1.67 |
chembl:1528507 | O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1ccc(Cl)c([N+](=O)[O-])c1 | fd0f74e712a6a037ead14956198c647cd7642233082c591e349b2c27930b46ac | [
"COC(=O)c1ccc(CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)cc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2cccc(-n3cccc3)c2)nc1",
"COc1ccc(C(=O)CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)cc1",
"O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1ccc(OC(F)(F)F)cc1",
"O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1",
"O=C(O)c1ccc(NC(=O)c2ccc(SCc3ccc... | [
"a04f8c455843a85a974ffbdea1227ea4e55c522290711003c1663d8780181d75",
"928a6fb62f0e114843904bea44ba8dae0e2c4ad7a628560f60e8b7561590216e",
"9eae6fd0ff3e97851ec7f74772186b1df77bed105c485a056aac11732b708397",
"5d873519916006178c7e40b45b43aeaed242cb9ad7917fe56ab642c3450a387d",
"6e816166cd809c04b879c2bc604220c304a... | 1.668333 |
chembl:1528507 | O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1ccc(Cl)c([N+](=O)[O-])c1 | fd0f74e712a6a037ead14956198c647cd7642233082c591e349b2c27930b46ac | [
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccc(-c3ccsc3)cc2)nc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2csc3ccc(Cl)cc23)nc1",
"O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1ccc(Br)cc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccc(-n3cccc3)cc2)nc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCC(=O)c2coc3ccccc23)nc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCC2CCN(C(=O)OCc3ccccc3)CC2)n... | [
"c5025e6964a6ee10894bc85a5f8743d1d38c77b61a004378428603533aa5a2ea",
"9d4ef00939ab09fa0bc1ecc4ba715f6649405339dad163a4ebf7c8d936a9d9f9",
"013d3db3e1b15e4b992e541382aba52111efe2b4360f0af9c212ca70bb7b4d2e",
"2b683925f0a909912f8076e39d5ef55d9c812a5c6553c0f55c3ea8a84cea3f06",
"d1da4e7e6c7bedddfb86b60121f51ec8133... | 1.668333 |
chembl:1528507 | O=C(Nc1ccc(F)cc1)c1ccc(SCc2cc(OC(F)(F)F)ccc2B(O)O)nc1 | 8f9b064e47cbca1d4553a9476af78541739ef397aa48ae5cd1e32ebc412b4908 | [
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccc(-c3ccsc3)cc2)nc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2csc3ccc(Cl)cc23)nc1",
"O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1ccc(Br)cc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccc(-n3cccc3)cc2)nc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCC(=O)c2coc3ccccc23)nc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCC2CCN(C(=O)OCc3ccccc3)CC2)n... | [
"c5025e6964a6ee10894bc85a5f8743d1d38c77b61a004378428603533aa5a2ea",
"9d4ef00939ab09fa0bc1ecc4ba715f6649405339dad163a4ebf7c8d936a9d9f9",
"013d3db3e1b15e4b992e541382aba52111efe2b4360f0af9c212ca70bb7b4d2e",
"2b683925f0a909912f8076e39d5ef55d9c812a5c6553c0f55c3ea8a84cea3f06",
"d1da4e7e6c7bedddfb86b60121f51ec8133... | 1.663667 |
chembl:1528507 | O=C(Nc1ccc(F)cc1)c1ccc(SCc2cc(OC(F)(F)F)ccc2B(O)O)nc1 | 8f9b064e47cbca1d4553a9476af78541739ef397aa48ae5cd1e32ebc412b4908 | [
"Cc1c(C(=O)CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)cnn1-c1ccccc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCC(=O)c2ccccc2C(F)(F)F)nc1",
"Cc1nc(-c2ccc(CSc3ccc(C(=O)Nc4ccc(F)cc4)cn3)cc2)no1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCC(=O)c2cc(-c3ccc(Cl)c(Cl)c3)no2)nc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCC(=O)c2cc3ccccc3o2)nc1",
"Cc1nc(-c2ccc(C(F)(F)F)cc2... | [
"35ac4c9a84d6e575e37a5651420e6fc8763867053cead66721dd33dcfdc52272",
"c44fb605dac135d02ac50895fcefb6cd3c6e69bfee43149462e07ad974ca0b84",
"cc4bca0d3f9cc7ac08969b1db7a7f40319ec05bfe7d5c8d0ad4cc13ca665d149",
"21c1bf7e6d49f009b21b0354f46d75924b8eddeb67ad92de2943c008b89897c6",
"f46afe85b48e6e1e93a98a8cd2b616745b7... | 1.663667 |
chembl:1528507 | O=C(Nc1ccc(F)cc1)c1ccc(SCc2cc(OC(F)(F)F)ccc2O)nc1 | 47120f23bcfc5db51304e4f4c7539884c80946fda12588121aeeb7f9caf01291 | [
"Cc1c(C(=O)CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)cnn1-c1ccccc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCC(=O)c2ccccc2C(F)(F)F)nc1",
"Cc1nc(-c2ccc(CSc3ccc(C(=O)Nc4ccc(F)cc4)cn3)cc2)no1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCC(=O)c2cc(-c3ccc(Cl)c(Cl)c3)no2)nc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCC(=O)c2cc3ccccc3o2)nc1",
"Cc1nc(-c2ccc(C(F)(F)F)cc2... | [
"35ac4c9a84d6e575e37a5651420e6fc8763867053cead66721dd33dcfdc52272",
"c44fb605dac135d02ac50895fcefb6cd3c6e69bfee43149462e07ad974ca0b84",
"cc4bca0d3f9cc7ac08969b1db7a7f40319ec05bfe7d5c8d0ad4cc13ca665d149",
"21c1bf7e6d49f009b21b0354f46d75924b8eddeb67ad92de2943c008b89897c6",
"f46afe85b48e6e1e93a98a8cd2b616745b7... | 1.66 |
chembl:1528507 | O=C(Nc1ccc(F)cc1)c1ccc(SCc2cc(OC(F)(F)F)ccc2O)nc1 | 47120f23bcfc5db51304e4f4c7539884c80946fda12588121aeeb7f9caf01291 | [
"Cc1nc(-c2ccccc2)sc1C(=O)CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1",
"O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1ccc([N+](=O)[O-])cc1",
"Cc1nc(-c2cccc(CSc3ccc(C(=O)Nc4ccc(F)cc4)cn3)c2)no1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccc([N+](=O)[O-])cc2)nc1",
"O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1cccc(C(F)(F)F)c1",
"O=C(Nc1ccc(F)cc1)c1ccc(... | [
"d68567579941c4657b9cf4a5dfb4fece4fb4e514e3110b85316d85d97e8791a4",
"677516f33a5bbc212b76cfbf0d9d593f721e8d3149e9665a0967148f592f5523",
"e7c860ea8fc180b54cc89cb02e0d129c966077c40066f585b21ca7167a5bc4a9",
"247e469bc1feb574061166082c04e3e8e888c9c25deecc535a4ef7312b60cee6",
"5558d83eea29f2a3c7dd9d3f55157328eb4... | 1.66 |
chembl:1528507 | O=C(Nc1ccc(F)cn1)c1ccc(OCc2ccccc2B(O)O)nc1 | 82fcccd74946bec30c8a1a09cc1b8f19fb6dcc0f80754aa340aa84ce4d4ea978 | [
"Cc1nc(-c2ccccc2)sc1C(=O)CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1",
"O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1ccc([N+](=O)[O-])cc1",
"Cc1nc(-c2cccc(CSc3ccc(C(=O)Nc4ccc(F)cc4)cn3)c2)no1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccc([N+](=O)[O-])cc2)nc1",
"O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1cccc(C(F)(F)F)c1",
"O=C(Nc1ccc(F)cc1)c1ccc(... | [
"d68567579941c4657b9cf4a5dfb4fece4fb4e514e3110b85316d85d97e8791a4",
"677516f33a5bbc212b76cfbf0d9d593f721e8d3149e9665a0967148f592f5523",
"e7c860ea8fc180b54cc89cb02e0d129c966077c40066f585b21ca7167a5bc4a9",
"247e469bc1feb574061166082c04e3e8e888c9c25deecc535a4ef7312b60cee6",
"5558d83eea29f2a3c7dd9d3f55157328eb4... | 1.658333 |
chembl:1528507 | O=C(Nc1ccc(F)cn1)c1ccc(OCc2ccccc2B(O)O)nc1 | 82fcccd74946bec30c8a1a09cc1b8f19fb6dcc0f80754aa340aa84ce4d4ea978 | [
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2nc3ccccc3s2)nc1",
"O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1ccsc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccc(OC(F)(F)F)cc2)nc1",
"CCOP(=O)(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)OCC",
"O=C(Nc1ccc(F)cn1)c1ccc(S(=O)(=O)Cc2ccccc2)nc1",
"Cc1ccc(C(=O)CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)cc1",
"O=C(Nc1ccc(F)cc1... | [
"c2afdc0d6244006a0086e4c171f54d9599300b398e565a90bcd50b5822c2df5c",
"bc7d948c783bbe5e3931bdfcd3605546314c307ccd0713520a586d4d5057a564",
"181ecae3770cc8b1ec043246e2c3219ddb1d649295f80d26483bd2e192d12f63",
"f239e2fc51681d0e68fd335a6be1707189aee9a28da2efacf799cf71da623ee7",
"4c99c8172560f826a736cebf4f0cbc829d6... | 1.658333 |
chembl:1528507 | O=C(Nc1ccc(F)cc1O)c1ccc(SCc2ccccc2B(O)O)nc1 | 6ba83c1f17c17cb9ba20465222bdaeb0152efcd0082127fe2bc0c7d2566ba09c | [
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2nc3ccccc3s2)nc1",
"O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1ccsc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccc(OC(F)(F)F)cc2)nc1",
"CCOP(=O)(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)OCC",
"O=C(Nc1ccc(F)cn1)c1ccc(S(=O)(=O)Cc2ccccc2)nc1",
"Cc1ccc(C(=O)CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)cc1",
"O=C(Nc1ccc(F)cc1... | [
"c2afdc0d6244006a0086e4c171f54d9599300b398e565a90bcd50b5822c2df5c",
"bc7d948c783bbe5e3931bdfcd3605546314c307ccd0713520a586d4d5057a564",
"181ecae3770cc8b1ec043246e2c3219ddb1d649295f80d26483bd2e192d12f63",
"f239e2fc51681d0e68fd335a6be1707189aee9a28da2efacf799cf71da623ee7",
"4c99c8172560f826a736cebf4f0cbc829d6... | 1.656 |
chembl:1528507 | O=C(Nc1ccc(F)cc1O)c1ccc(SCc2ccccc2B(O)O)nc1 | 6ba83c1f17c17cb9ba20465222bdaeb0152efcd0082127fe2bc0c7d2566ba09c | [
"Cc1nc(-c2cnccn2)sc1C(=O)CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1",
"O=C(Nc1ccc(-c2nn[nH]n2)cc1)c1ccc(SCc2ccccc2B(O)O)nc1",
"N#Cc1ccc(C(=O)CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)cc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2cccc(OC(F)(F)F)c2)nc1",
"O=C(Nc1ccc(F)c(C(=O)O)c1)c1ccc(SCc2ccccc2B(O)O)nc1",
"Cc1c(C(=O)CSc2ccc(C(=O)Nc3ccc(F)cc3... | [
"e12d09d398ddc61657753e3ceb70372bf88dc71ddd61c3e413c6395bb4d3f26a",
"b555f4cda4d69abcdcd37322a49065d0df9467dcefd085299918119adfb52095",
"13d756039f3d66bd2ea84861771ac784df91598f173e5b88b8cb4a05a29cc568",
"29fc584c8427e1d5b9cf6c297240172fd285a5347d64b8bae347d1da820788a7",
"420ac31d2214d474a17d995c361112b38e9... | 1.656 |
chembl:1528507 | O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccccc2B(O)O)nc1 | 37551cc9f05b8ae25368167ff23590d584b3e8e36d96c65500fd493352690fcc | [
"Cc1nc(-c2cnccn2)sc1C(=O)CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1",
"O=C(Nc1ccc(-c2nn[nH]n2)cc1)c1ccc(SCc2ccccc2B(O)O)nc1",
"N#Cc1ccc(C(=O)CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)cc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2cccc(OC(F)(F)F)c2)nc1",
"O=C(Nc1ccc(F)c(C(=O)O)c1)c1ccc(SCc2ccccc2B(O)O)nc1",
"Cc1c(C(=O)CSc2ccc(C(=O)Nc3ccc(F)cc3... | [
"e12d09d398ddc61657753e3ceb70372bf88dc71ddd61c3e413c6395bb4d3f26a",
"b555f4cda4d69abcdcd37322a49065d0df9467dcefd085299918119adfb52095",
"13d756039f3d66bd2ea84861771ac784df91598f173e5b88b8cb4a05a29cc568",
"29fc584c8427e1d5b9cf6c297240172fd285a5347d64b8bae347d1da820788a7",
"420ac31d2214d474a17d995c361112b38e9... | 1.655667 |
chembl:1528507 | O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccccc2B(O)O)nc1 | 37551cc9f05b8ae25368167ff23590d584b3e8e36d96c65500fd493352690fcc | [
"Cc1cccc(CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)c1F",
"Cc1ccc2cc(CSc3ccc(C(=O)Nc4ccc(F)cc4)cn3)ccc2n1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCCOc2ccccc2)nc1",
"O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1ccncc1",
"Cc1nc(-c2ccc(CSc3ccc(C(=O)Nc4ccc(F)cc4)cn3)cc2)cs1",
"CC(C)(C)c1cc(C(=O)CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)cc(C(C)(C)C)c1O",
... | [
"6c1b03485702f36e5301d94250ec152789525eb540fc1d6d8b56c25367dfbf5a",
"c4b2320cf6d77b7c3afe815cb8b0424c0ce66af8af01c515fabaacae9809da5c",
"1b3fc1763a933d2359771753a5cdda09360796560a9af6691d758784111e8d1d",
"1c8479cd76030b58a089cdd961764e275c998adf8654e08dc83d2b9ba3b53c4e",
"67528011876dd317575adf8dca914e7c167... | 1.655667 |
chembl:1528507 | O=C(Nc1ccc(F)cc1)c1ccc(SCc2cc(F)ccc2B(O)O)nc1 | c0d0ddc0e3163554c1969b4ddb0958a808beb851070e694342c75b324141295c | [
"Cc1cccc(CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)c1F",
"Cc1ccc2cc(CSc3ccc(C(=O)Nc4ccc(F)cc4)cn3)ccc2n1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCCOc2ccccc2)nc1",
"O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1ccncc1",
"Cc1nc(-c2ccc(CSc3ccc(C(=O)Nc4ccc(F)cc4)cn3)cc2)cs1",
"CC(C)(C)c1cc(C(=O)CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)cc(C(C)(C)C)c1O",
... | [
"6c1b03485702f36e5301d94250ec152789525eb540fc1d6d8b56c25367dfbf5a",
"c4b2320cf6d77b7c3afe815cb8b0424c0ce66af8af01c515fabaacae9809da5c",
"1b3fc1763a933d2359771753a5cdda09360796560a9af6691d758784111e8d1d",
"1c8479cd76030b58a089cdd961764e275c998adf8654e08dc83d2b9ba3b53c4e",
"67528011876dd317575adf8dca914e7c167... | 1.651 |
chembl:1528507 | O=C(Nc1ccc(F)cc1)c1ccc(SCc2cc(F)ccc2B(O)O)nc1 | c0d0ddc0e3163554c1969b4ddb0958a808beb851070e694342c75b324141295c | [
"O=C(Nc1ccc(F)cc1)c1ccc(SCC2CCOCC2)nc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCC(=O)c2cccc3c2OCCCO3)nc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2cc3c(cc2B(O)O)OCO3)nc1",
"COc1cc(CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)c(B(O)O)cc1OC",
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2cc3nsnc3cc2Cl)nc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCC(=O)c2ccco2)nc1",
"Cc1noc(-c... | [
"dff7f9548f10bf4f950d840bd16758796909de3e902cc0921f74160fe8c154ee",
"fe418d95cf7ca24a0a79130a516c4118854e98a79f9cfe33963fd63c597ccf5b",
"a414c3cd85e3210c2adb1eb135805c19557a64697165f1e8fd66b16cf7b14a02",
"b67fca46b03834b8a0301d3eb9aaa7a586db81ecb8b6b5cdfc0dd9af7ff1de82",
"8555490fc4df4a434cb0e3836e4b7663ad5... | 1.651 |
chembl:1528507 | CC1(C)C2CC3OB(c4ccccc4CSc4ccc(C(=O)Nc5ccc(F)cc5)cn4)OC3(C)C1C2 | 8eea8142edb70ab2ca66c94390de9107e553d3adf25751be640819e2722d3da3 | [
"O=C(Nc1ccc(F)cc1)c1ccc(SCC2CCOCC2)nc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCC(=O)c2cccc3c2OCCCO3)nc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2cc3c(cc2B(O)O)OCO3)nc1",
"COc1cc(CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)c(B(O)O)cc1OC",
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2cc3nsnc3cc2Cl)nc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCC(=O)c2ccco2)nc1",
"Cc1noc(-c... | [
"dff7f9548f10bf4f950d840bd16758796909de3e902cc0921f74160fe8c154ee",
"fe418d95cf7ca24a0a79130a516c4118854e98a79f9cfe33963fd63c597ccf5b",
"a414c3cd85e3210c2adb1eb135805c19557a64697165f1e8fd66b16cf7b14a02",
"b67fca46b03834b8a0301d3eb9aaa7a586db81ecb8b6b5cdfc0dd9af7ff1de82",
"8555490fc4df4a434cb0e3836e4b7663ad5... | 1.649333 |
chembl:1528507 | CC1(C)C2CC3OB(c4ccccc4CSc4ccc(C(=O)Nc5ccc(F)cc5)cn4)OC3(C)C1C2 | 8eea8142edb70ab2ca66c94390de9107e553d3adf25751be640819e2722d3da3 | [
"O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1cccc(F)c1",
"O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1ccc(OC(F)F)cc1",
"CCCCCc1ccc(C(=O)CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)cc1",
"O=C(Nc1ccc(F)cn1)c1ccc([S+]([O-])Cc2ccccc2)nc1",
"O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1ccc(-c2cccs2)cc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCC(=O)c2ccc(-c3cccc... | [
"3cd2ffba2b97bd94038e5f7f08610faea5c0e1d63db23f58f7e9838f95559329",
"a4f6c1a2fac775874c6bf6b099806e1b438639126418e794151d403c7fa160b5",
"7633cb4cfe5e86d87389eb0d6b734e0190041c18643b47ff0de03c6798c295fa",
"0fbaac53c4ccd2b33b15d60864f8aeadf0a51519cadfc8ed924a4c06d593917e",
"ace6247f1dfe82c3ff1da4d54cadf7348c4... | 1.649333 |
chembl:1528507 | CC1(C)OB(c2ccc(OC(F)(F)F)cc2CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)OC1(C)C | 1a6e7d310f122e5e3563d0908ab26e3fb5364e7938b4cb61c361f9e6c9bb6023 | [
"O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1cccc(F)c1",
"O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1ccc(OC(F)F)cc1",
"CCCCCc1ccc(C(=O)CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)cc1",
"O=C(Nc1ccc(F)cn1)c1ccc([S+]([O-])Cc2ccccc2)nc1",
"O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1ccc(-c2cccs2)cc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCC(=O)c2ccc(-c3cccc... | [
"3cd2ffba2b97bd94038e5f7f08610faea5c0e1d63db23f58f7e9838f95559329",
"a4f6c1a2fac775874c6bf6b099806e1b438639126418e794151d403c7fa160b5",
"7633cb4cfe5e86d87389eb0d6b734e0190041c18643b47ff0de03c6798c295fa",
"0fbaac53c4ccd2b33b15d60864f8aeadf0a51519cadfc8ed924a4c06d593917e",
"ace6247f1dfe82c3ff1da4d54cadf7348c4... | 1.646333 |
chembl:1528507 | CC1(C)OB(c2ccc(OC(F)(F)F)cc2CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)OC1(C)C | 1a6e7d310f122e5e3563d0908ab26e3fb5364e7938b4cb61c361f9e6c9bb6023 | [
"O=C(Nc1ccc(F)cc1)c1ccc(SCC(=O)c2cc(-c3ccc(Cl)cc3)no2)nc1",
"O=C(Nc1ccc(F)cn1)c1ccc(S(=O)(=O)Cc2ccccc2O)nc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccc3nsnc3c2)nc1",
"CC1N=Nc2cc(CSc3ccc(C(=O)Nc4ccc(F)cc4)cn3)ccc21",
"O=C(Nc1ccc(F)cc1)c1ccc(SCC(=O)c2ccccn2)nc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccc(-n3cncn3)cc2)nc1",
"... | [
"8625331fefe11890f8da29c1a505886cd532a3069ee06eee16249d22921fd183",
"20006efd7f8cd0097dfd7331e99af3a584bd8c28efe345ccba6022ea81859053",
"61f9c7cde6705472c0d5081b88bf2dc38f3df8d21c2e21144ac552b8ffc6ec3d",
"68d0b34985ce800cbe6a0c2fb775e82662042b62ca3da2a881683b089be74568",
"ffbce3ff88ba07b54bcd52b13c06d83fd2d... | 1.646333 |
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