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:1641712 | CNC(=O)c1cccc(Nc2nccc(N3CC(Oc4ccc(F)cc4C)C3)n2)c1 | a15c61c617bddecdbce3ecae763cae258a0bbfc7a77bc387759e73c5908f6f18 | [
"CNC(=O)c1cccc(Nc2ncnc(N3CC(C)(Oc4ccccc4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N(C)Cc3nc(-c4ccccc4)no3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(COc4ccc(Cl)c5cccnc45)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(COCC4CC4)CC3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(OCc4ccc(F)cc4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(NCCOc3ccc(Cl)... | [
"cf774aca9449c9b5e7d5f960b405c2a43c0d973b103bc524cd56cfcff3913541",
"18f487661c536aec8ad5d507c30532890945a4d4df0a0cca04fc12839f7cbf99",
"e0f0cd3dbd536b3255a85e7458a609a51b2925aa38bc95c4019e559562c94896",
"04b5565d3cadc2a38799e170f30f0c84f4d2588e6a7bf41c5d48d53041ee54bf",
"f38c32fc6f295a6bf571dd5933cbac57b17... | 1.636667 |
chembl:1641712 | CNC(=O)c1cccc(Nc2nccc(N3CC(Oc4ccc(F)cc4C)C3)n2)c1 | a15c61c617bddecdbce3ecae763cae258a0bbfc7a77bc387759e73c5908f6f18 | [
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4cc(OCC(F)(F)F)ccc4C3)n2)c1C",
"CNC(=O)c1cc(Nc2ncnc(N3CC(Oc4ccc(F)cc4)C3)n2)ccc1C",
"CN(C)C(=O)c1cccc(Nc2ncnc(N3CCC(OCc4ccc(OC(F)(F)F)cc4)CC3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCCC(Oc4cccc(Cl)c4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(COc4ccc(C#N)cc4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2... | [
"80448ad110af13833fbfcaecb594930aa44a9ae14e85e04e329e939a1853a6d4",
"a2702c7cea354c0b1aa3463a68ed61a67fc05fa7c69179b3a88737524cee4f8f",
"58fa05f8151c8998d8fda778e78c9092618e7f31e9b34b18adc251413d51cdbd",
"39933c4361734dee2ebc943d357ea12b620cd04dfc774f4e84ae6148e6a5daca",
"b3e2cbdf6de74c700e8a63ba1117e8ac5f9... | 1.636667 |
chembl:1641712 | CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(Cl)cc4)C3)n2)c1 | d779ea8458efa08a6532cf33cf9c074a915839ceee6f75301ee92e0ed4027b84 | [
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4cc(OCC(F)(F)F)ccc4C3)n2)c1C",
"CNC(=O)c1cc(Nc2ncnc(N3CC(Oc4ccc(F)cc4)C3)n2)ccc1C",
"CN(C)C(=O)c1cccc(Nc2ncnc(N3CCC(OCc4ccc(OC(F)(F)F)cc4)CC3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCCC(Oc4cccc(Cl)c4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(COc4ccc(C#N)cc4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2... | [
"80448ad110af13833fbfcaecb594930aa44a9ae14e85e04e329e939a1853a6d4",
"a2702c7cea354c0b1aa3463a68ed61a67fc05fa7c69179b3a88737524cee4f8f",
"58fa05f8151c8998d8fda778e78c9092618e7f31e9b34b18adc251413d51cdbd",
"39933c4361734dee2ebc943d357ea12b620cd04dfc774f4e84ae6148e6a5daca",
"b3e2cbdf6de74c700e8a63ba1117e8ac5f9... | 1.627333 |
chembl:1641712 | CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(Cl)cc4)C3)n2)c1 | d779ea8458efa08a6532cf33cf9c074a915839ceee6f75301ee92e0ed4027b84 | [
"CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4c(F)cccc4F)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(COc4cccc5ccccc45)C3)n2)c1",
"CNC(=O)c1cccc(Nc2cc(N3CC(Oc4ccc(Cl)cc4F)C3)ncn2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(C#N)(c4ccc(F)cc4)CC3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4c(cccc4OCCOC)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4ccc... | [
"df667fdd2e3f784e56a5017b7bb5e721fd11c6ef3dc1f65810fc368a414814d4",
"d72048df9f55550ad7835d05c92929fb5c5c21d161c8d2345d7acec20a4aca71",
"c743308b37e75800a3bf3af47b9179abb44e192bf5ee9259acd51aea503b5198",
"ed3c8ef4237e2fd3b8ebc67401f688ee033bad13171e8ee2ea7842be64119ee4",
"ca1da07beee7b3ca0187d43a9cdebc16d3e... | 1.627333 |
chembl:1641712 | CNC(=O)c1cc(Nc2ncnc(N3CCC(c4nc(-c5ccccc5)cs4)CC3)n2)ccc1F | 4d0a08bba260ed55328ea9318b08859eed63f37f73cade6139e4cb332bb83ffc | [
"CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4c(F)cccc4F)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(COc4cccc5ccccc45)C3)n2)c1",
"CNC(=O)c1cccc(Nc2cc(N3CC(Oc4ccc(Cl)cc4F)C3)ncn2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(C#N)(c4ccc(F)cc4)CC3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4c(cccc4OCCOC)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4ccc... | [
"df667fdd2e3f784e56a5017b7bb5e721fd11c6ef3dc1f65810fc368a414814d4",
"d72048df9f55550ad7835d05c92929fb5c5c21d161c8d2345d7acec20a4aca71",
"c743308b37e75800a3bf3af47b9179abb44e192bf5ee9259acd51aea503b5198",
"ed3c8ef4237e2fd3b8ebc67401f688ee033bad13171e8ee2ea7842be64119ee4",
"ca1da07beee7b3ca0187d43a9cdebc16d3e... | 1.625667 |
chembl:1641712 | CNC(=O)c1cc(Nc2ncnc(N3CCC(c4nc(-c5ccccc5)cs4)CC3)n2)ccc1F | 4d0a08bba260ed55328ea9318b08859eed63f37f73cade6139e4cb332bb83ffc | [
"NC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(F)cc4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(OCc4ccc(OC(F)(F)F)cc4)CC3)n2)c1C",
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4ccccc4C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(C5CCCC5)cc4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(C)(COc4ccccc4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(c4ccc... | [
"210c135ab41ad4b6c33306294be329ca22380ce4b73e7ec4859924910456c5a5",
"2875e39aa90c78518fa84a9bab1f654d6481b193644f381d29f3c023ccb7f19b",
"b7ac4a58c80b839abf570e545eab9d11147d21be596f2479fd145a9243826beb",
"f01bb570e80f30096ebe547a50a14936819b15661fa1da6803149c7d1a20a3ac",
"986ebefe378c6eafd2bfc95ed6bf4c8753d... | 1.625667 |
chembl:1641712 | CNC(=O)c1cc(Nc2ncnc(N3CC(Oc4ccc(Cl)cc4)C3)n2)ccc1F | 25079c13b9efa6822be32cb17fb084a97b10dd2c95d03620752e06640519b4b8 | [
"NC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(F)cc4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(OCc4ccc(OC(F)(F)F)cc4)CC3)n2)c1C",
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4ccccc4C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(C5CCCC5)cc4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(C)(COc4ccccc4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(c4ccc... | [
"210c135ab41ad4b6c33306294be329ca22380ce4b73e7ec4859924910456c5a5",
"2875e39aa90c78518fa84a9bab1f654d6481b193644f381d29f3c023ccb7f19b",
"b7ac4a58c80b839abf570e545eab9d11147d21be596f2479fd145a9243826beb",
"f01bb570e80f30096ebe547a50a14936819b15661fa1da6803149c7d1a20a3ac",
"986ebefe378c6eafd2bfc95ed6bf4c8753d... | 1.624 |
chembl:1641712 | CNC(=O)c1cc(Nc2ncnc(N3CC(Oc4ccc(Cl)cc4)C3)n2)ccc1F | 25079c13b9efa6822be32cb17fb084a97b10dd2c95d03620752e06640519b4b8 | [
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4ccc(Cl)cc4C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(OCc4cccc(C(F)(F)F)c4)CC3)n2)c1",
"CNC(=O)c1cc(Cl)cc(Nc2ncnc(N3CC(Oc4ccc(F)cc4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCN(c4ccc(F)c(Cl)c4)CC3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4cccc(C(F)(F)F)c4F)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncn... | [
"7a7918a35f06d1ed592c47e0bc3f3c39a549c9274f7cfadc9ffec8dd378f3a52",
"ebfa3c7c5a287c5b94a7baa8aa44b5f151e646084fd159de65a5971b09bb1930",
"c8566beef492af46413e924ff8ff70613ed243fcb2756b401391a7646f696d71",
"b008bfef2aadd7dc795c4cd9f7d3e87d2bef557bb642663cee401990fdacbf15",
"6e389fc9cd266dc29c085fd8d687b60caad... | 1.624 |
chembl:1641712 | CNC(=O)c1cccc(Nc2ncnc(N3CC(COc4ccc(C(F)(F)F)cc4)C3)n2)c1 | 97ce434e15a1fa9be6099002b4f9e9237a90a7d8203dcbd4e150edd9cb85434c | [
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4ccc(Cl)cc4C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(OCc4cccc(C(F)(F)F)c4)CC3)n2)c1",
"CNC(=O)c1cc(Cl)cc(Nc2ncnc(N3CC(Oc4ccc(F)cc4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCN(c4ccc(F)c(Cl)c4)CC3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4cccc(C(F)(F)F)c4F)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncn... | [
"7a7918a35f06d1ed592c47e0bc3f3c39a549c9274f7cfadc9ffec8dd378f3a52",
"ebfa3c7c5a287c5b94a7baa8aa44b5f151e646084fd159de65a5971b09bb1930",
"c8566beef492af46413e924ff8ff70613ed243fcb2756b401391a7646f696d71",
"b008bfef2aadd7dc795c4cd9f7d3e87d2bef557bb642663cee401990fdacbf15",
"6e389fc9cd266dc29c085fd8d687b60caad... | 1.623333 |
chembl:1641712 | CNC(=O)c1cccc(Nc2ncnc(N3CC(COc4ccc(C(F)(F)F)cc4)C3)n2)c1 | 97ce434e15a1fa9be6099002b4f9e9237a90a7d8203dcbd4e150edd9cb85434c | [
"CNC(=O)c1cccc(Nc2ncnc(N3CC(COCc4ccc(Cl)cc4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4cccc(OC)c4C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(NCc3nc(-c4ccccc4)no3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(COc4ccccc4F)C3)n2)c1",
"NC(=O)c1cccc(Nc2ncnc(N3CCc4ccccc4C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4oc(-c5ccccc5)cc4C3)n2)c1... | [
"6e24fdd593e8c4731aa9d899a9ccb0dbb082ae5e0c0355b69b0e96b32d3f174b",
"8b34f86173ef6bbd04b5d528e77d63020f0ca2a11a595a865975354035a3de68",
"cc4c36757ece5cae4b2411d3845d9aa51076377eee1c61186c58f0ec79bc151f",
"264372ddc4d356f2fd34af67417e2f4c28ce6b02cc122c6df2e9234237240bde",
"ce31797aa2b9c2706f562fa90cfde5d8647... | 1.623333 |
chembl:1641712 | CNC(=O)c1cccc(Nc2ccnc(N3CC(Oc4ccc(Cl)cc4)C3)n2)c1 | 27da7748ba6ca04de1ded1178cc4de85fbbbef6084b9553049b3b16957a7b64f | [
"CNC(=O)c1cccc(Nc2ncnc(N3CC(COCc4ccc(Cl)cc4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4cccc(OC)c4C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(NCc3nc(-c4ccccc4)no3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(COc4ccccc4F)C3)n2)c1",
"NC(=O)c1cccc(Nc2ncnc(N3CCc4ccccc4C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4oc(-c5ccccc5)cc4C3)n2)c1... | [
"6e24fdd593e8c4731aa9d899a9ccb0dbb082ae5e0c0355b69b0e96b32d3f174b",
"8b34f86173ef6bbd04b5d528e77d63020f0ca2a11a595a865975354035a3de68",
"cc4c36757ece5cae4b2411d3845d9aa51076377eee1c61186c58f0ec79bc151f",
"264372ddc4d356f2fd34af67417e2f4c28ce6b02cc122c6df2e9234237240bde",
"ce31797aa2b9c2706f562fa90cfde5d8647... | 1.622667 |
chembl:1641712 | CNC(=O)c1cccc(Nc2ccnc(N3CC(Oc4ccc(Cl)cc4)C3)n2)c1 | 27da7748ba6ca04de1ded1178cc4de85fbbbef6084b9553049b3b16957a7b64f | [
"CNC(=O)c1cccc(Nc2ncnc(N3CC(COc4ccccc4Cl)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(COc4cccc(F)c4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCC4(CC3)OCc3ccccc34)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(F)cc4)C3)n2)c1F",
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(Sc4ccc(C)cc4)CC3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(NCCCOc3cccc(F)c3)... | [
"161c837e79e34a0c19a870bdfc08aeec530bcb2fde2f5ed4240ecd363b016c08",
"8780241ed15df6e37120ebe67a3f4c9da1520a81f4128e4fe356b4a999cfe51f",
"0927a667af088b3373c119bee586b80cf5b692bac3e08c3037613afa28aa9c30",
"bc6ac90de14482e38d7339e55eb8eadd57b2be9c2d5c824c61dd37712069d019",
"bcde979227de766d3f567ce8f6f29b82aeb... | 1.622667 |
chembl:1641712 | CNC(=O)c1cc(Nc2ncnc(N3CC(Oc4ccc(C(F)(F)F)cc4)C3)n2)ccc1F | d1e4a46411754d9bf3a1f772e7ecce32a76742c3624af1359bdb38d34fd58c87 | [
"CNC(=O)c1cccc(Nc2ncnc(N3CC(COc4ccccc4Cl)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(COc4cccc(F)c4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCC4(CC3)OCc3ccccc34)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(F)cc4)C3)n2)c1F",
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(Sc4ccc(C)cc4)CC3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(NCCCOc3cccc(F)c3)... | [
"161c837e79e34a0c19a870bdfc08aeec530bcb2fde2f5ed4240ecd363b016c08",
"8780241ed15df6e37120ebe67a3f4c9da1520a81f4128e4fe356b4a999cfe51f",
"0927a667af088b3373c119bee586b80cf5b692bac3e08c3037613afa28aa9c30",
"bc6ac90de14482e38d7339e55eb8eadd57b2be9c2d5c824c61dd37712069d019",
"bcde979227de766d3f567ce8f6f29b82aeb... | 1.622667 |
chembl:1641712 | CNC(=O)c1cc(Nc2ncnc(N3CC(Oc4ccc(C(F)(F)F)cc4)C3)n2)ccc1F | d1e4a46411754d9bf3a1f772e7ecce32a76742c3624af1359bdb38d34fd58c87 | [
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4c(cnn4-c4ccccc4)C3)n2)c1",
"CNC(=O)c1cc(F)cc(Nc2ncnc(N3CC(Oc4ccc(Cl)cc4F)C3)n2)c1",
"CNC(=O)c1cc(F)cc(Nc2ncnc(NCCCOc3ccc(OC(F)(F)F)cc3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4cc(C#N)ccc4C3)n2)c1",
"CCN1C(=O)C2(CCN(c3ncnc(Nc4cccc(C(=O)NC)c4)n3)CC2)c2ccccc21",
"CNC(=O)c1cccc(Oc2ncn... | [
"bd7a6ce1b2031471fc3ce65b358f7e19af5e710d404d4de3ac6c11211c703f73",
"acdba48be384b508867d1dda27680d4830cdb95a21dad421b02e7885c577135d",
"8b94b969264a74c5dec790b3df17d132fafc5e425e5442c0fe9c3973e30df0ea",
"a38a2c397b3e0113b1d54abef6098ef3d2dd8a282e68a655059f39589635118f",
"e7ce9a5e71c71f8aca011bece62be3f1451... | 1.622667 |
chembl:1641712 | CNC(=O)c1cc(Nc2ncnc(N3CCc4cc(OCC(F)(F)F)ccc4C3)n2)ccc1Cl | 58e885d8aaf99d0c5e570db94eed029cdb81c617bbae6fd1a4e179848ba5bec2 | [
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4c(cnn4-c4ccccc4)C3)n2)c1",
"CNC(=O)c1cc(F)cc(Nc2ncnc(N3CC(Oc4ccc(Cl)cc4F)C3)n2)c1",
"CNC(=O)c1cc(F)cc(Nc2ncnc(NCCCOc3ccc(OC(F)(F)F)cc3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4cc(C#N)ccc4C3)n2)c1",
"CCN1C(=O)C2(CCN(c3ncnc(Nc4cccc(C(=O)NC)c4)n3)CC2)c2ccccc21",
"CNC(=O)c1cccc(Oc2ncn... | [
"bd7a6ce1b2031471fc3ce65b358f7e19af5e710d404d4de3ac6c11211c703f73",
"acdba48be384b508867d1dda27680d4830cdb95a21dad421b02e7885c577135d",
"8b94b969264a74c5dec790b3df17d132fafc5e425e5442c0fe9c3973e30df0ea",
"a38a2c397b3e0113b1d54abef6098ef3d2dd8a282e68a655059f39589635118f",
"e7ce9a5e71c71f8aca011bece62be3f1451... | 1.621333 |
chembl:1641712 | CNC(=O)c1cc(Nc2ncnc(N3CCc4cc(OCC(F)(F)F)ccc4C3)n2)ccc1Cl | 58e885d8aaf99d0c5e570db94eed029cdb81c617bbae6fd1a4e179848ba5bec2 | [
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(OCC(C)C)CC3)n2)c1",
"CNC(=O)c1cccc(Nc2ncc(F)c(N3CC(Oc4ccc(F)cc4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(CCCc4ccccc4)CC3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(NCCc3nc4cc(Cl)ccc4[nH]3)n2)c1",
"CNC(=O)c1cccc(Nc2cccc(N3CC(Oc4ccc(Cl)cc4F)C3)c2)c1",
"CNC(=O)c1cccc(Nc2nc(C)nc(N3CC(Oc4ccc(F)... | [
"ea18f30750c7e4d437c3504d01308c7f880ae4da9b2a0fb7f0fee1e5c0b0ff43",
"796408a26a3f99bfa1bd259fe59ee6465723d0160410ab0cff3f0077986d30a8",
"dfc16e44c4b19266bfe8a211f9a5a6cf0941a4db754e8bc551188d25e200abeb",
"5db7ccd229396b841e5163e8599c68c687e26b17a4afded31a83fd671bea1fd7",
"f408977182d2eb074ab81ba907d1ff7768d... | 1.621333 |
chembl:1641712 | CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(Cl)c(C)c4)C3)n2)c1 | 9ea5446d46356adf0ede68f5f51ffe56bfecc255e2e1957a5dba85b2e9fa96ef | [
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(OCC(C)C)CC3)n2)c1",
"CNC(=O)c1cccc(Nc2ncc(F)c(N3CC(Oc4ccc(F)cc4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(CCCc4ccccc4)CC3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(NCCc3nc4cc(Cl)ccc4[nH]3)n2)c1",
"CNC(=O)c1cccc(Nc2cccc(N3CC(Oc4ccc(Cl)cc4F)C3)c2)c1",
"CNC(=O)c1cccc(Nc2nc(C)nc(N3CC(Oc4ccc(F)... | [
"ea18f30750c7e4d437c3504d01308c7f880ae4da9b2a0fb7f0fee1e5c0b0ff43",
"796408a26a3f99bfa1bd259fe59ee6465723d0160410ab0cff3f0077986d30a8",
"dfc16e44c4b19266bfe8a211f9a5a6cf0941a4db754e8bc551188d25e200abeb",
"5db7ccd229396b841e5163e8599c68c687e26b17a4afded31a83fd671bea1fd7",
"f408977182d2eb074ab81ba907d1ff7768d... | 1.621333 |
chembl:1641712 | CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(Cl)c(C)c4)C3)n2)c1 | 9ea5446d46356adf0ede68f5f51ffe56bfecc255e2e1957a5dba85b2e9fa96ef | [
"CNC(=O)c1cc(Nc2cccc(N3CC(Oc4ccc(Cl)cc4F)C3)n2)ccc1Cl",
"Cc1ccc(N2CCN(c3ncnc(Nc4ccc(F)c(C(N)=O)c4)n3)CC2)cc1C",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccccc4C#N)C3)n2)c1",
"CNC(=O)c1cccc(Nc2nc(C)nc(N3CC(Oc4ccc(Cl)cc4F)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(NCCc3nnc(-c4ccc(C)s4)o3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4c... | [
"69cebc8f47e7733ed240890652ffb05f32c9d4ecc6a6f8f65e981c67ce271428",
"ddf3541abda3fd18ab8b28920b7404f1c20884c7fc8c356b23459a16e657f03e",
"a841abbb66cc393dca1edc00baff517b677dda36ba2e8fa333bc9d5cd9d09b58",
"f2f7169f561a362936ddc774fd92bb3ed73d8b7ed88404e132540b6cc15aebd0",
"b1295be52947f326ce82ff896e6b324a5e6... | 1.621333 |
chembl:1641712 | CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(Cl)c(F)c4)C3)n2)c1 | 15543f225d9377dbfe84d01aa2ef33c9b43e8f781ccc23953252dbe5b4eba5a6 | [
"CNC(=O)c1cc(Nc2cccc(N3CC(Oc4ccc(Cl)cc4F)C3)n2)ccc1Cl",
"Cc1ccc(N2CCN(c3ncnc(Nc4ccc(F)c(C(N)=O)c4)n3)CC2)cc1C",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccccc4C#N)C3)n2)c1",
"CNC(=O)c1cccc(Nc2nc(C)nc(N3CC(Oc4ccc(Cl)cc4F)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(NCCc3nnc(-c4ccc(C)s4)o3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4c... | [
"69cebc8f47e7733ed240890652ffb05f32c9d4ecc6a6f8f65e981c67ce271428",
"ddf3541abda3fd18ab8b28920b7404f1c20884c7fc8c356b23459a16e657f03e",
"a841abbb66cc393dca1edc00baff517b677dda36ba2e8fa333bc9d5cd9d09b58",
"f2f7169f561a362936ddc774fd92bb3ed73d8b7ed88404e132540b6cc15aebd0",
"b1295be52947f326ce82ff896e6b324a5e6... | 1.62 |
chembl:1641712 | CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(Cl)c(F)c4)C3)n2)c1 | 15543f225d9377dbfe84d01aa2ef33c9b43e8f781ccc23953252dbe5b4eba5a6 | [
"CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(Cl)cc4F)C3)c2F)c1",
"NC(=O)c1cc(Nc2ncnc(N3CC(Oc4ccc(F)cc4)C3)n2)ccc1F",
"CNC(=O)c1cccc(Nc2ncnc(NCc3noc(C(=O)NC4CC4)n3)n2)c1",
"Cc1c(Nc2ncnc(N3CCc4cc(Br)ccc4C3)n2)cccc1C(N)=O",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(C)(Oc4ccccc4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N(C)Cc3nc(-c4ccccc4)... | [
"dda40c01fc48679998db20ccd3d82f28dc28098512ee73447d49f0eff6868c41",
"93d08c7975c0f375417c31d2fe78cba6e18ef6e15394950502c3a6ba49aa5bc8",
"0fe2f74ef3ae14782841df180e5a91c1b00b9151a3da36132f56398dd85cb422",
"b2a574e0560ccb8693d7db45f77071928333cdb80625c89b1a0cc1230693bdd5",
"cf774aca9449c9b5e7d5f960b405c2a43c0... | 1.62 |
chembl:1641712 | CNC(=O)c1cccc(Nc2nccc(N3CC(Oc4ccc(F)cc4)C3)n2)c1 | 426a76d7bfb34d16eb5becb015751c5f7000c3294587cdb6731648ab4ff71432 | [
"CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(Cl)cc4F)C3)c2F)c1",
"NC(=O)c1cc(Nc2ncnc(N3CC(Oc4ccc(F)cc4)C3)n2)ccc1F",
"CNC(=O)c1cccc(Nc2ncnc(NCc3noc(C(=O)NC4CC4)n3)n2)c1",
"Cc1c(Nc2ncnc(N3CCc4cc(Br)ccc4C3)n2)cccc1C(N)=O",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(C)(Oc4ccccc4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N(C)Cc3nc(-c4ccccc4)... | [
"dda40c01fc48679998db20ccd3d82f28dc28098512ee73447d49f0eff6868c41",
"93d08c7975c0f375417c31d2fe78cba6e18ef6e15394950502c3a6ba49aa5bc8",
"0fe2f74ef3ae14782841df180e5a91c1b00b9151a3da36132f56398dd85cb422",
"b2a574e0560ccb8693d7db45f77071928333cdb80625c89b1a0cc1230693bdd5",
"cf774aca9449c9b5e7d5f960b405c2a43c0... | 1.62 |
chembl:1641712 | CNC(=O)c1cccc(Nc2nccc(N3CC(Oc4ccc(F)cc4)C3)n2)c1 | 426a76d7bfb34d16eb5becb015751c5f7000c3294587cdb6731648ab4ff71432 | [
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(COCC4CC4)CC3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(OCc4ccc(F)cc4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(NCCOc3ccc(Cl)cc3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(Nc4ccccc4)CC3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4cc(OCC(F)(F)F)ccc4C3)n2)c1C",
"CNC(=O)c1cc(Nc2ncnc(N3CC(Oc4ccc(F)cc4)C3)n2)... | [
"04b5565d3cadc2a38799e170f30f0c84f4d2588e6a7bf41c5d48d53041ee54bf",
"f38c32fc6f295a6bf571dd5933cbac57b17875908929a77d979be96e00772f6e",
"743db6544f8f8376a80579f7d4537817d4bbaf8090391de36748e1c8befc895b",
"4edfb5120374c16cd3f2cc3e999df4009c019cb40e959b3c439b66a1cbd0bcf4",
"80448ad110af13833fbfcaecb594930aa44... | 1.62 |
chembl:1641712 | CNC(=O)c1cccc(Nc2nccc(N3CC(Oc4ccc(Cl)cc4C)C3)n2)c1 | 66fde87f1b11e568bb5cc012de109abad87acf822a099bf15d57b4075476401e | [
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(COCC4CC4)CC3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(OCc4ccc(F)cc4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(NCCOc3ccc(Cl)cc3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(Nc4ccccc4)CC3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4cc(OCC(F)(F)F)ccc4C3)n2)c1C",
"CNC(=O)c1cc(Nc2ncnc(N3CC(Oc4ccc(F)cc4)C3)n2)... | [
"04b5565d3cadc2a38799e170f30f0c84f4d2588e6a7bf41c5d48d53041ee54bf",
"f38c32fc6f295a6bf571dd5933cbac57b17875908929a77d979be96e00772f6e",
"743db6544f8f8376a80579f7d4537817d4bbaf8090391de36748e1c8befc895b",
"4edfb5120374c16cd3f2cc3e999df4009c019cb40e959b3c439b66a1cbd0bcf4",
"80448ad110af13833fbfcaecb594930aa44... | 1.619333 |
chembl:1641712 | CNC(=O)c1cccc(Nc2nccc(N3CC(Oc4ccc(Cl)cc4C)C3)n2)c1 | 66fde87f1b11e568bb5cc012de109abad87acf822a099bf15d57b4075476401e | [
"CNC(=O)c1cccc(Nc2ncnc(N3CCCC(Oc4cccc(Cl)c4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(COc4ccc(C#N)cc4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(COc4cccc(OC)c4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(c4ccc(C#N)c(OC(F)(F)F)c4)CC3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4c(F)cccc4F)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(... | [
"39933c4361734dee2ebc943d357ea12b620cd04dfc774f4e84ae6148e6a5daca",
"b3e2cbdf6de74c700e8a63ba1117e8ac5f9d97719720d65a77859e777192fac7",
"210e8a80b40f07f2823b9e3f6a5f1ce6247c6c6d4402f723f0cfcbff70c798cf",
"6f42b4035523b51ba011b340eabe99aea6474b14015a6e3d8afb0b7bd16f65bd",
"df667fdd2e3f784e56a5017b7bb5e721fd1... | 1.619333 |
chembl:1641712 | CNC(=O)c1cccc(Nc2ncnc(NCCCOc3ccc(OC(F)(F)F)cc3)n2)c1 | 1080b92483cd9bd7ca840dd1963d46efb5f098f5f9ca4b45c1b7a58456d38a6d | [
"CNC(=O)c1cccc(Nc2ncnc(N3CCCC(Oc4cccc(Cl)c4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(COc4ccc(C#N)cc4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(COc4cccc(OC)c4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(c4ccc(C#N)c(OC(F)(F)F)c4)CC3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4c(F)cccc4F)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(... | [
"39933c4361734dee2ebc943d357ea12b620cd04dfc774f4e84ae6148e6a5daca",
"b3e2cbdf6de74c700e8a63ba1117e8ac5f9d97719720d65a77859e777192fac7",
"210e8a80b40f07f2823b9e3f6a5f1ce6247c6c6d4402f723f0cfcbff70c798cf",
"6f42b4035523b51ba011b340eabe99aea6474b14015a6e3d8afb0b7bd16f65bd",
"df667fdd2e3f784e56a5017b7bb5e721fd1... | 1.619 |
chembl:1641712 | CNC(=O)c1cccc(Nc2ncnc(NCCCOc3ccc(OC(F)(F)F)cc3)n2)c1 | 1080b92483cd9bd7ca840dd1963d46efb5f098f5f9ca4b45c1b7a58456d38a6d | [
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(C#N)(c4ccc(F)cc4)CC3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4c(cccc4OCCOC)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4cccc(C(F)(F)F)c4C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(Oc4ccccc4F)CC3)n2)c1",
"NC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(F)cc4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(OCc4ccc... | [
"ed3c8ef4237e2fd3b8ebc67401f688ee033bad13171e8ee2ea7842be64119ee4",
"ca1da07beee7b3ca0187d43a9cdebc16d3e48a84720dadf1fb5947cd84e3e114",
"ed9486bb161a2a8aeb640194dcb18bdda316a34147be5fe960d5a38b235dc5ca",
"36ff8eaa8f9e85235dc54e3e981d08a2b1fc725ca983d36dfeda8eacc38bcbfc",
"210c135ab41ad4b6c33306294be329ca223... | 1.619 |
chembl:1641712 | CNC(=O)c1cc(Nc2ncnc(N3CC(Oc4ccc(Cl)cc4F)C3)n2)ccc1F | 6b0351763e2c8524acb5efddd29885c0b0ad5a0f478bf984068324bb043dbae1 | [
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(C#N)(c4ccc(F)cc4)CC3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4c(cccc4OCCOC)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4cccc(C(F)(F)F)c4C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(Oc4ccccc4F)CC3)n2)c1",
"NC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(F)cc4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(OCc4ccc... | [
"ed3c8ef4237e2fd3b8ebc67401f688ee033bad13171e8ee2ea7842be64119ee4",
"ca1da07beee7b3ca0187d43a9cdebc16d3e48a84720dadf1fb5947cd84e3e114",
"ed9486bb161a2a8aeb640194dcb18bdda316a34147be5fe960d5a38b235dc5ca",
"36ff8eaa8f9e85235dc54e3e981d08a2b1fc725ca983d36dfeda8eacc38bcbfc",
"210c135ab41ad4b6c33306294be329ca223... | 1.618333 |
chembl:1641712 | CNC(=O)c1cc(Nc2ncnc(N3CC(Oc4ccc(Cl)cc4F)C3)n2)ccc1F | 6b0351763e2c8524acb5efddd29885c0b0ad5a0f478bf984068324bb043dbae1 | [
"CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(C5CCCC5)cc4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(C)(COc4ccccc4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(c4ccc(Cl)cc4)CC3)n2)c1",
"Cc1c(Nc2ncnc(N3CCC(OCc4ccc(OC(F)(F)F)cc4)CC3)n2)cccc1C(N)=O",
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4ccc(Cl)cc4C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCC... | [
"f01bb570e80f30096ebe547a50a14936819b15661fa1da6803149c7d1a20a3ac",
"986ebefe378c6eafd2bfc95ed6bf4c8753dae1bbfa791f792e851912d3928a5a",
"1a88a0e840cd182d7b558745020a392042f8ec783b477233eb2bc5d231134ae3",
"a97106b252c2b3d919cf798908497ae61121ba7df753174ed260efc748d9a97c",
"7a7918a35f06d1ed592c47e0bc3f3c39a54... | 1.618333 |
chembl:1641712 | CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(F)c(Cl)c4)C3)n2)c1 | 9a79e842f8311d3b91a347c601c9cb5757fc78e7358c8738a302af8470d74d5c | [
"CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(C5CCCC5)cc4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(C)(COc4ccccc4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(c4ccc(Cl)cc4)CC3)n2)c1",
"Cc1c(Nc2ncnc(N3CCC(OCc4ccc(OC(F)(F)F)cc4)CC3)n2)cccc1C(N)=O",
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4ccc(Cl)cc4C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCC... | [
"f01bb570e80f30096ebe547a50a14936819b15661fa1da6803149c7d1a20a3ac",
"986ebefe378c6eafd2bfc95ed6bf4c8753dae1bbfa791f792e851912d3928a5a",
"1a88a0e840cd182d7b558745020a392042f8ec783b477233eb2bc5d231134ae3",
"a97106b252c2b3d919cf798908497ae61121ba7df753174ed260efc748d9a97c",
"7a7918a35f06d1ed592c47e0bc3f3c39a54... | 1.618333 |
chembl:1641712 | CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(F)c(Cl)c4)C3)n2)c1 | 9a79e842f8311d3b91a347c601c9cb5757fc78e7358c8738a302af8470d74d5c | [
"CNC(=O)c1cccc(Nc2ncnc(N3CCN(c4ccc(F)c(Cl)c4)CC3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4cccc(C(F)(F)F)c4F)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(COc4ccccc4C(F)(F)F)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(OCc4cccc(OC(F)(F)F)c4)CC3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(COCc4ccc(Cl)cc4)C3)n2)c1",
"CNC(=O)c1ccc... | [
"b008bfef2aadd7dc795c4cd9f7d3e87d2bef557bb642663cee401990fdacbf15",
"6e389fc9cd266dc29c085fd8d687b60caad3f38119c18acdcb8ad0fb9d42d9a8",
"2437f554008e3cae0b88fa3c0db6b7212a800e6ebadb5d72a4458214457f0a3d",
"4663db5cd77941d2fc65458bb2cbae11d880c83ae2af2d792eac6a64007000c9",
"6e24fdd593e8c4731aa9d899a9ccb0dbb08... | 1.618333 |
chembl:1641712 | CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(F)cc4C)C3)n2)c1 | 9b5b322148649d225bc92270ec64384ac40e1ec57df662b4d84f5d44c5dd565a | [
"CNC(=O)c1cccc(Nc2ncnc(N3CCN(c4ccc(F)c(Cl)c4)CC3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4cccc(C(F)(F)F)c4F)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(COc4ccccc4C(F)(F)F)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(OCc4cccc(OC(F)(F)F)c4)CC3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(COCc4ccc(Cl)cc4)C3)n2)c1",
"CNC(=O)c1ccc... | [
"b008bfef2aadd7dc795c4cd9f7d3e87d2bef557bb642663cee401990fdacbf15",
"6e389fc9cd266dc29c085fd8d687b60caad3f38119c18acdcb8ad0fb9d42d9a8",
"2437f554008e3cae0b88fa3c0db6b7212a800e6ebadb5d72a4458214457f0a3d",
"4663db5cd77941d2fc65458bb2cbae11d880c83ae2af2d792eac6a64007000c9",
"6e24fdd593e8c4731aa9d899a9ccb0dbb08... | 1.618 |
chembl:1641712 | CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(F)cc4C)C3)n2)c1 | 9b5b322148649d225bc92270ec64384ac40e1ec57df662b4d84f5d44c5dd565a | [
"CNC(=O)c1cccc(Nc2ncnc(N3CC(COc4ccccc4F)C3)n2)c1",
"NC(=O)c1cccc(Nc2ncnc(N3CCc4ccccc4C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4oc(-c5ccccc5)cc4C3)n2)c1",
"CCCc1noc(C2CCN(c3ncnc(Nc4cccc(C(=O)NC)c4)n3)CC2)n1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(COc4ccccc4Cl)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(COc4cccc(F)c4)C3)n2)... | [
"264372ddc4d356f2fd34af67417e2f4c28ce6b02cc122c6df2e9234237240bde",
"ce31797aa2b9c2706f562fa90cfde5d86472795cb7b7f69bc90774afb56ff1a2",
"780437d63af0f02cae2694bc62874d824206e61091b16547e835a77ff2b4fe3a",
"f2eb7e6e680d12b4334a6b0508783cda5b6ed4ee1cca1ec98c78d691df350bef",
"161c837e79e34a0c19a870bdfc08aeec530... | 1.618 |
chembl:1641712 | CCc1cccc(OC2CN(c3ncnc(Nc4cccc(C(=O)NC)c4)n3)C2)c1 | 0b8da1267ffa31b8d2b06c5df2d1b22b2ff53c304fb5472b96292cd338253bc8 | [
"CNC(=O)c1cccc(Nc2ncnc(N3CC(COc4ccccc4F)C3)n2)c1",
"NC(=O)c1cccc(Nc2ncnc(N3CCc4ccccc4C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4oc(-c5ccccc5)cc4C3)n2)c1",
"CCCc1noc(C2CCN(c3ncnc(Nc4cccc(C(=O)NC)c4)n3)CC2)n1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(COc4ccccc4Cl)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(COc4cccc(F)c4)C3)n2)... | [
"264372ddc4d356f2fd34af67417e2f4c28ce6b02cc122c6df2e9234237240bde",
"ce31797aa2b9c2706f562fa90cfde5d86472795cb7b7f69bc90774afb56ff1a2",
"780437d63af0f02cae2694bc62874d824206e61091b16547e835a77ff2b4fe3a",
"f2eb7e6e680d12b4334a6b0508783cda5b6ed4ee1cca1ec98c78d691df350bef",
"161c837e79e34a0c19a870bdfc08aeec530... | 1.617333 |
chembl:1641712 | CCc1cccc(OC2CN(c3ncnc(Nc4cccc(C(=O)NC)c4)n3)C2)c1 | 0b8da1267ffa31b8d2b06c5df2d1b22b2ff53c304fb5472b96292cd338253bc8 | [
"CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(F)cc4)C3)n2)c1F",
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(Sc4ccc(C)cc4)CC3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(NCCCOc3cccc(F)c3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(COc4ccc5ccccc5c4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4c(cnn4-c4ccccc4)C3)n2)c1",
"CNC(=O)c1cc(F)cc(Nc2ncnc(N3CC(Oc4ccc(C... | [
"bc6ac90de14482e38d7339e55eb8eadd57b2be9c2d5c824c61dd37712069d019",
"bcde979227de766d3f567ce8f6f29b82aebeb884bdd36b2c9bde29203cb816f3",
"c49a7b5a14411a9ee63279a74ef23dce0e5553608352455ff3432af3b3a132c4",
"4e0af3674b89930fbdffdb55f411382e506b862245ec112d5f6ba72e26b8060d",
"bd7a6ce1b2031471fc3ce65b358f7e19af5... | 1.617333 |
chembl:1641712 | CNC(=O)c1cccc(Nc2nccc(N3CC(Oc4ccc(Cl)c(C)c4)C3)n2)c1 | 4121f6bd2ebdde6d3e19c4ce16c8a976b018838a4eb09b5c5fa27503ef8fd870 | [
"CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(F)cc4)C3)n2)c1F",
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(Sc4ccc(C)cc4)CC3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(NCCCOc3cccc(F)c3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(COc4ccc5ccccc5c4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4c(cnn4-c4ccccc4)C3)n2)c1",
"CNC(=O)c1cc(F)cc(Nc2ncnc(N3CC(Oc4ccc(C... | [
"bc6ac90de14482e38d7339e55eb8eadd57b2be9c2d5c824c61dd37712069d019",
"bcde979227de766d3f567ce8f6f29b82aebeb884bdd36b2c9bde29203cb816f3",
"c49a7b5a14411a9ee63279a74ef23dce0e5553608352455ff3432af3b3a132c4",
"4e0af3674b89930fbdffdb55f411382e506b862245ec112d5f6ba72e26b8060d",
"bd7a6ce1b2031471fc3ce65b358f7e19af5... | 1.617 |
chembl:1641712 | CNC(=O)c1cccc(Nc2nccc(N3CC(Oc4ccc(Cl)c(C)c4)C3)n2)c1 | 4121f6bd2ebdde6d3e19c4ce16c8a976b018838a4eb09b5c5fa27503ef8fd870 | [
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4cc(C#N)ccc4C3)n2)c1",
"CCN1C(=O)C2(CCN(c3ncnc(Nc4cccc(C(=O)NC)c4)n3)CC2)c2ccccc21",
"CNC(=O)c1cccc(Oc2ncnc(N3CC(Oc4ccc(Cl)cc4F)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4cc(C(O)C(F)(F)F)ccc4C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(OCC(C)C)CC3)n2)c1",
"CNC(=O)c1cccc(Nc2ncc(F)c(N3CC... | [
"a38a2c397b3e0113b1d54abef6098ef3d2dd8a282e68a655059f39589635118f",
"e7ce9a5e71c71f8aca011bece62be3f1451344ab292e9539a151d7db43b012e2",
"85c0a0872cfef93be50149b781c9055c0123708b21a0919db3b4d662d859236f",
"3ead860b2f3388f628bdedeafddb638723905b20a056289446dd7e3c3c769937",
"ea18f30750c7e4d437c3504d01308c7f880... | 1.617 |
chembl:1641712 | CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4cc(Cl)ccc4Cl)C3)n2)c1 | ca1439b19c1e5237a04959e33f3ad929b0bc6fb0bf56a817e6f2f34f1b7993e3 | [
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4cc(C#N)ccc4C3)n2)c1",
"CCN1C(=O)C2(CCN(c3ncnc(Nc4cccc(C(=O)NC)c4)n3)CC2)c2ccccc21",
"CNC(=O)c1cccc(Oc2ncnc(N3CC(Oc4ccc(Cl)cc4F)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4cc(C(O)C(F)(F)F)ccc4C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(OCC(C)C)CC3)n2)c1",
"CNC(=O)c1cccc(Nc2ncc(F)c(N3CC... | [
"a38a2c397b3e0113b1d54abef6098ef3d2dd8a282e68a655059f39589635118f",
"e7ce9a5e71c71f8aca011bece62be3f1451344ab292e9539a151d7db43b012e2",
"85c0a0872cfef93be50149b781c9055c0123708b21a0919db3b4d662d859236f",
"3ead860b2f3388f628bdedeafddb638723905b20a056289446dd7e3c3c769937",
"ea18f30750c7e4d437c3504d01308c7f880... | 1.617 |
chembl:1641712 | CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4cc(Cl)ccc4Cl)C3)n2)c1 | ca1439b19c1e5237a04959e33f3ad929b0bc6fb0bf56a817e6f2f34f1b7993e3 | [
"CNC(=O)c1cccc(Nc2ncnc(NCCc3nc4cc(Cl)ccc4[nH]3)n2)c1",
"CNC(=O)c1cccc(Nc2cccc(N3CC(Oc4ccc(Cl)cc4F)C3)c2)c1",
"CNC(=O)c1cccc(Nc2nc(C)nc(N3CC(Oc4ccc(F)cc4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(NCc3cn4cc(C)ccc4n3)n2)c1",
"CNC(=O)c1cc(Nc2cccc(N3CC(Oc4ccc(Cl)cc4F)C3)n2)ccc1Cl",
"Cc1ccc(N2CCN(c3ncnc(Nc4ccc(F)c(C(N)... | [
"5db7ccd229396b841e5163e8599c68c687e26b17a4afded31a83fd671bea1fd7",
"f408977182d2eb074ab81ba907d1ff7768dd518badf46b84c54553bd2cc457b4",
"2070c2b90af1e235be1e542d9b8e0a1f4fc58880cc026fd09a7958ba9e72ef44",
"8ad8a7950be4fe90523ddf3c0e893227c0a9f2f74d596f611a2b5776733c0df4",
"69cebc8f47e7733ed240890652ffb05f32c... | 1.617 |
chembl:1641712 | CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(Cl)cc4C)C3)n2)c1 | c289f1dec089c0aaed2f3631a7049a0cc286f321d49c6f0b51786f026def5e5d | [
"CNC(=O)c1cccc(Nc2ncnc(NCCc3nc4cc(Cl)ccc4[nH]3)n2)c1",
"CNC(=O)c1cccc(Nc2cccc(N3CC(Oc4ccc(Cl)cc4F)C3)c2)c1",
"CNC(=O)c1cccc(Nc2nc(C)nc(N3CC(Oc4ccc(F)cc4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(NCc3cn4cc(C)ccc4n3)n2)c1",
"CNC(=O)c1cc(Nc2cccc(N3CC(Oc4ccc(Cl)cc4F)C3)n2)ccc1Cl",
"Cc1ccc(N2CCN(c3ncnc(Nc4ccc(F)c(C(N)... | [
"5db7ccd229396b841e5163e8599c68c687e26b17a4afded31a83fd671bea1fd7",
"f408977182d2eb074ab81ba907d1ff7768dd518badf46b84c54553bd2cc457b4",
"2070c2b90af1e235be1e542d9b8e0a1f4fc58880cc026fd09a7958ba9e72ef44",
"8ad8a7950be4fe90523ddf3c0e893227c0a9f2f74d596f611a2b5776733c0df4",
"69cebc8f47e7733ed240890652ffb05f32c... | 1.616667 |
chembl:1641712 | CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(Cl)cc4C)C3)n2)c1 | c289f1dec089c0aaed2f3631a7049a0cc286f321d49c6f0b51786f026def5e5d | [
"CNC(=O)c1cccc(Nc2nc(C)nc(N3CC(Oc4ccc(Cl)cc4F)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(NCCc3nnc(-c4ccc(C)s4)o3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4ccc(C(F)(F)F)cc4C3)n2)c1",
"CNC(=O)c1ccc(OC)c(Nc2ncnc(N3CC(Oc4ccc(Cl)cc4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(Cl)cc4F)C3)c2F)c1",
"NC(=O)c1cc(Nc2ncnc(N3CC(O... | [
"f2f7169f561a362936ddc774fd92bb3ed73d8b7ed88404e132540b6cc15aebd0",
"b1295be52947f326ce82ff896e6b324a5e61081634c50fdbc7ee4de430324bc0",
"7570d3ef2801ad7348ed0a1d35265fb2d77d5d944b33c9d5e1666aec1cc9ecab",
"50719aa38dc9dd8cf27695d598842cdc06047af9c33d551fb264b91dc6d3c73b",
"dda40c01fc48679998db20ccd3d82f28dc2... | 1.616667 |
chembl:1641712 | CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(Cl)cc4F)C3)n2)c1 | 916b80a0267f74fb99379b033f814ad311afe3e03bed9a980b50071d477e3dac | [
"CNC(=O)c1cccc(Nc2nc(C)nc(N3CC(Oc4ccc(Cl)cc4F)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(NCCc3nnc(-c4ccc(C)s4)o3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4ccc(C(F)(F)F)cc4C3)n2)c1",
"CNC(=O)c1ccc(OC)c(Nc2ncnc(N3CC(Oc4ccc(Cl)cc4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(Cl)cc4F)C3)c2F)c1",
"NC(=O)c1cc(Nc2ncnc(N3CC(O... | [
"f2f7169f561a362936ddc774fd92bb3ed73d8b7ed88404e132540b6cc15aebd0",
"b1295be52947f326ce82ff896e6b324a5e61081634c50fdbc7ee4de430324bc0",
"7570d3ef2801ad7348ed0a1d35265fb2d77d5d944b33c9d5e1666aec1cc9ecab",
"50719aa38dc9dd8cf27695d598842cdc06047af9c33d551fb264b91dc6d3c73b",
"dda40c01fc48679998db20ccd3d82f28dc2... | 1.616 |
chembl:1641712 | CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(Cl)cc4F)C3)n2)c1 | 916b80a0267f74fb99379b033f814ad311afe3e03bed9a980b50071d477e3dac | [
"Cc1c(Nc2ncnc(N3CCc4cc(Br)ccc4C3)n2)cccc1C(N)=O",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(C)(Oc4ccccc4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N(C)Cc3nc(-c4ccccc4)no3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(COc4ccc(Cl)c5cccnc45)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(COCC4CC4)CC3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(OCc4ccc(F)c... | [
"b2a574e0560ccb8693d7db45f77071928333cdb80625c89b1a0cc1230693bdd5",
"cf774aca9449c9b5e7d5f960b405c2a43c0d973b103bc524cd56cfcff3913541",
"18f487661c536aec8ad5d507c30532890945a4d4df0a0cca04fc12839f7cbf99",
"e0f0cd3dbd536b3255a85e7458a609a51b2925aa38bc95c4019e559562c94896",
"04b5565d3cadc2a38799e170f30f0c84f4d... | 1.616 |
chembl:1641712 | CNC(=O)c1cccc(Nc2nc(N3CC(Oc4ccc(F)cc4)C3)ncc2F)c1 | e4b360e6a888d3e8318d4a7c74b8fb4d025c7768670c0eab5cacba57c73c59a6 | [
"Cc1c(Nc2ncnc(N3CCc4cc(Br)ccc4C3)n2)cccc1C(N)=O",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(C)(Oc4ccccc4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N(C)Cc3nc(-c4ccccc4)no3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(COc4ccc(Cl)c5cccnc45)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(COCC4CC4)CC3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(OCc4ccc(F)c... | [
"b2a574e0560ccb8693d7db45f77071928333cdb80625c89b1a0cc1230693bdd5",
"cf774aca9449c9b5e7d5f960b405c2a43c0d973b103bc524cd56cfcff3913541",
"18f487661c536aec8ad5d507c30532890945a4d4df0a0cca04fc12839f7cbf99",
"e0f0cd3dbd536b3255a85e7458a609a51b2925aa38bc95c4019e559562c94896",
"04b5565d3cadc2a38799e170f30f0c84f4d... | 1.615667 |
chembl:1641712 | CNC(=O)c1cccc(Nc2nc(N3CC(Oc4ccc(F)cc4)C3)ncc2F)c1 | e4b360e6a888d3e8318d4a7c74b8fb4d025c7768670c0eab5cacba57c73c59a6 | [
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(Nc4ccccc4)CC3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4cc(OCC(F)(F)F)ccc4C3)n2)c1C",
"CNC(=O)c1cc(Nc2ncnc(N3CC(Oc4ccc(F)cc4)C3)n2)ccc1C",
"CN(C)C(=O)c1cccc(Nc2ncnc(N3CCC(OCc4ccc(OC(F)(F)F)cc4)CC3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCCC(Oc4cccc(Cl)c4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc... | [
"4edfb5120374c16cd3f2cc3e999df4009c019cb40e959b3c439b66a1cbd0bcf4",
"80448ad110af13833fbfcaecb594930aa44a9ae14e85e04e329e939a1853a6d4",
"a2702c7cea354c0b1aa3463a68ed61a67fc05fa7c69179b3a88737524cee4f8f",
"58fa05f8151c8998d8fda778e78c9092618e7f31e9b34b18adc251413d51cdbd",
"39933c4361734dee2ebc943d357ea12b620... | 1.615667 |
chembl:1641712 | CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc5c(c4)CCC5)C3)n2)c1 | 2f117ca441ab2d70e92115acb62503c6f51a844fce7b03d28e0281b5b0254888 | [
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(Nc4ccccc4)CC3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4cc(OCC(F)(F)F)ccc4C3)n2)c1C",
"CNC(=O)c1cc(Nc2ncnc(N3CC(Oc4ccc(F)cc4)C3)n2)ccc1C",
"CN(C)C(=O)c1cccc(Nc2ncnc(N3CCC(OCc4ccc(OC(F)(F)F)cc4)CC3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCCC(Oc4cccc(Cl)c4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc... | [
"4edfb5120374c16cd3f2cc3e999df4009c019cb40e959b3c439b66a1cbd0bcf4",
"80448ad110af13833fbfcaecb594930aa44a9ae14e85e04e329e939a1853a6d4",
"a2702c7cea354c0b1aa3463a68ed61a67fc05fa7c69179b3a88737524cee4f8f",
"58fa05f8151c8998d8fda778e78c9092618e7f31e9b34b18adc251413d51cdbd",
"39933c4361734dee2ebc943d357ea12b620... | 1.615333 |
chembl:1641712 | CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc5c(c4)CCC5)C3)n2)c1 | 2f117ca441ab2d70e92115acb62503c6f51a844fce7b03d28e0281b5b0254888 | [
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(c4ccc(C#N)c(OC(F)(F)F)c4)CC3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4c(F)cccc4F)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(COc4cccc5ccccc45)C3)n2)c1",
"CNC(=O)c1cccc(Nc2cc(N3CC(Oc4ccc(Cl)cc4F)C3)ncn2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(C#N)(c4ccc(F)cc4)CC3)n2)c1",
"CNC(=O)c1cccc(Nc2n... | [
"6f42b4035523b51ba011b340eabe99aea6474b14015a6e3d8afb0b7bd16f65bd",
"df667fdd2e3f784e56a5017b7bb5e721fd11c6ef3dc1f65810fc368a414814d4",
"d72048df9f55550ad7835d05c92929fb5c5c21d161c8d2345d7acec20a4aca71",
"c743308b37e75800a3bf3af47b9179abb44e192bf5ee9259acd51aea503b5198",
"ed3c8ef4237e2fd3b8ebc67401f688ee033... | 1.615333 |
chembl:1641712 | CNC(=O)c1cccc(Nc2ncnc(N3CCN(c4cccc(OC(F)(F)F)c4)CC3)n2)c1 | 5ded7c41fece03dd66984f22530beb629eb1a729a7f85407ba09db374be74968 | [
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(c4ccc(C#N)c(OC(F)(F)F)c4)CC3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4c(F)cccc4F)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(COc4cccc5ccccc45)C3)n2)c1",
"CNC(=O)c1cccc(Nc2cc(N3CC(Oc4ccc(Cl)cc4F)C3)ncn2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(C#N)(c4ccc(F)cc4)CC3)n2)c1",
"CNC(=O)c1cccc(Nc2n... | [
"6f42b4035523b51ba011b340eabe99aea6474b14015a6e3d8afb0b7bd16f65bd",
"df667fdd2e3f784e56a5017b7bb5e721fd11c6ef3dc1f65810fc368a414814d4",
"d72048df9f55550ad7835d05c92929fb5c5c21d161c8d2345d7acec20a4aca71",
"c743308b37e75800a3bf3af47b9179abb44e192bf5ee9259acd51aea503b5198",
"ed3c8ef4237e2fd3b8ebc67401f688ee033... | 1.615333 |
chembl:1641712 | CNC(=O)c1cccc(Nc2ncnc(N3CCN(c4cccc(OC(F)(F)F)c4)CC3)n2)c1 | 5ded7c41fece03dd66984f22530beb629eb1a729a7f85407ba09db374be74968 | [
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(Oc4ccccc4F)CC3)n2)c1",
"NC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(F)cc4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(OCc4ccc(OC(F)(F)F)cc4)CC3)n2)c1C",
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4ccccc4C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(C5CCCC5)cc4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(C)(COc4... | [
"36ff8eaa8f9e85235dc54e3e981d08a2b1fc725ca983d36dfeda8eacc38bcbfc",
"210c135ab41ad4b6c33306294be329ca22380ce4b73e7ec4859924910456c5a5",
"2875e39aa90c78518fa84a9bab1f654d6481b193644f381d29f3c023ccb7f19b",
"b7ac4a58c80b839abf570e545eab9d11147d21be596f2479fd145a9243826beb",
"f01bb570e80f30096ebe547a50a14936819... | 1.615333 |
chembl:1641712 | CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4cccc(Cl)c4)C3)n2)c1 | 579f369c9c8a59a5f0b7f8d4e5d7cec3c8c9335fb32b1108f976cc93d432da2f | [
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(Oc4ccccc4F)CC3)n2)c1",
"NC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(F)cc4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(OCc4ccc(OC(F)(F)F)cc4)CC3)n2)c1C",
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4ccccc4C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(C5CCCC5)cc4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(C)(COc4... | [
"36ff8eaa8f9e85235dc54e3e981d08a2b1fc725ca983d36dfeda8eacc38bcbfc",
"210c135ab41ad4b6c33306294be329ca22380ce4b73e7ec4859924910456c5a5",
"2875e39aa90c78518fa84a9bab1f654d6481b193644f381d29f3c023ccb7f19b",
"b7ac4a58c80b839abf570e545eab9d11147d21be596f2479fd145a9243826beb",
"f01bb570e80f30096ebe547a50a14936819... | 1.614 |
chembl:1641712 | CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4cccc(Cl)c4)C3)n2)c1 | 579f369c9c8a59a5f0b7f8d4e5d7cec3c8c9335fb32b1108f976cc93d432da2f | [
"Cc1c(Nc2ncnc(N3CCC(OCc4ccc(OC(F)(F)F)cc4)CC3)n2)cccc1C(N)=O",
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4ccc(Cl)cc4C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(OCc4cccc(C(F)(F)F)c4)CC3)n2)c1",
"CNC(=O)c1cc(Cl)cc(Nc2ncnc(N3CC(Oc4ccc(F)cc4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCN(c4ccc(F)c(Cl)c4)CC3)n2)c1",
"CNC(=O)c1cccc(Nc2... | [
"a97106b252c2b3d919cf798908497ae61121ba7df753174ed260efc748d9a97c",
"7a7918a35f06d1ed592c47e0bc3f3c39a549c9274f7cfadc9ffec8dd378f3a52",
"ebfa3c7c5a287c5b94a7baa8aa44b5f151e646084fd159de65a5971b09bb1930",
"c8566beef492af46413e924ff8ff70613ed243fcb2756b401391a7646f696d71",
"b008bfef2aadd7dc795c4cd9f7d3e87d2be... | 1.614 |
chembl:1641712 | CNC(=O)c1cccc(Nc2ncnc(N3CCC(c4nc(-c5ccccc5)cs4)CC3)n2)c1 | 80604262b1f298c66822f6ebbd3176ad4ae7c24e43b7dbb9d4ca631a8f804f94 | [
"Cc1c(Nc2ncnc(N3CCC(OCc4ccc(OC(F)(F)F)cc4)CC3)n2)cccc1C(N)=O",
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4ccc(Cl)cc4C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(OCc4cccc(C(F)(F)F)c4)CC3)n2)c1",
"CNC(=O)c1cc(Cl)cc(Nc2ncnc(N3CC(Oc4ccc(F)cc4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCN(c4ccc(F)c(Cl)c4)CC3)n2)c1",
"CNC(=O)c1cccc(Nc2... | [
"a97106b252c2b3d919cf798908497ae61121ba7df753174ed260efc748d9a97c",
"7a7918a35f06d1ed592c47e0bc3f3c39a549c9274f7cfadc9ffec8dd378f3a52",
"ebfa3c7c5a287c5b94a7baa8aa44b5f151e646084fd159de65a5971b09bb1930",
"c8566beef492af46413e924ff8ff70613ed243fcb2756b401391a7646f696d71",
"b008bfef2aadd7dc795c4cd9f7d3e87d2be... | 1.614 |
chembl:1641712 | CNC(=O)c1cccc(Nc2ncnc(N3CCC(c4nc(-c5ccccc5)cs4)CC3)n2)c1 | 80604262b1f298c66822f6ebbd3176ad4ae7c24e43b7dbb9d4ca631a8f804f94 | [
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(OCc4cccc(OC(F)(F)F)c4)CC3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(COCc4ccc(Cl)cc4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4cccc(OC)c4C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(NCc3nc(-c4ccccc4)no3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(COc4ccccc4F)C3)n2)c1",
"NC(=O)c1cccc(Nc2ncnc(N3CCc4ccccc4C... | [
"4663db5cd77941d2fc65458bb2cbae11d880c83ae2af2d792eac6a64007000c9",
"6e24fdd593e8c4731aa9d899a9ccb0dbb082ae5e0c0355b69b0e96b32d3f174b",
"8b34f86173ef6bbd04b5d528e77d63020f0ca2a11a595a865975354035a3de68",
"cc4c36757ece5cae4b2411d3845d9aa51076377eee1c61186c58f0ec79bc151f",
"264372ddc4d356f2fd34af67417e2f4c28c... | 1.614 |
chembl:1641712 | CNC(=O)c1cccc(Nc2ncnc(N3CCC(c4csc(-c5ccccc5)n4)CC3)n2)c1 | a28be03f4705aba5c052bb8d69f3787735c21aedd458567b42ea214ec0fceec3 | [
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(OCc4cccc(OC(F)(F)F)c4)CC3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(COCc4ccc(Cl)cc4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4cccc(OC)c4C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(NCc3nc(-c4ccccc4)no3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(COc4ccccc4F)C3)n2)c1",
"NC(=O)c1cccc(Nc2ncnc(N3CCc4ccccc4C... | [
"4663db5cd77941d2fc65458bb2cbae11d880c83ae2af2d792eac6a64007000c9",
"6e24fdd593e8c4731aa9d899a9ccb0dbb082ae5e0c0355b69b0e96b32d3f174b",
"8b34f86173ef6bbd04b5d528e77d63020f0ca2a11a595a865975354035a3de68",
"cc4c36757ece5cae4b2411d3845d9aa51076377eee1c61186c58f0ec79bc151f",
"264372ddc4d356f2fd34af67417e2f4c28c... | 1.613667 |
chembl:1641712 | CNC(=O)c1cccc(Nc2ncnc(N3CCC(c4csc(-c5ccccc5)n4)CC3)n2)c1 | a28be03f4705aba5c052bb8d69f3787735c21aedd458567b42ea214ec0fceec3 | [
"CCCc1noc(C2CCN(c3ncnc(Nc4cccc(C(=O)NC)c4)n3)CC2)n1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(COc4ccccc4Cl)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(COc4cccc(F)c4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCC4(CC3)OCc3ccccc34)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(F)cc4)C3)n2)c1F",
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(Sc4ccc(C)cc... | [
"f2eb7e6e680d12b4334a6b0508783cda5b6ed4ee1cca1ec98c78d691df350bef",
"161c837e79e34a0c19a870bdfc08aeec530bcb2fde2f5ed4240ecd363b016c08",
"8780241ed15df6e37120ebe67a3f4c9da1520a81f4128e4fe356b4a999cfe51f",
"0927a667af088b3373c119bee586b80cf5b692bac3e08c3037613afa28aa9c30",
"bc6ac90de14482e38d7339e55eb8eadd57b... | 1.613667 |
chembl:1641712 | CNC(=O)c1cc(Nc2ncnc(N3CCC(c4nc(-c5ccccc5)cs4)CC3)n2)ccc1Cl | 5ef7c35f878e6dbbcccfc0fe75a2424b0f873285806eb2862844d67ab61d637a | [
"CCCc1noc(C2CCN(c3ncnc(Nc4cccc(C(=O)NC)c4)n3)CC2)n1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(COc4ccccc4Cl)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(COc4cccc(F)c4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCC4(CC3)OCc3ccccc34)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(F)cc4)C3)n2)c1F",
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(Sc4ccc(C)cc... | [
"f2eb7e6e680d12b4334a6b0508783cda5b6ed4ee1cca1ec98c78d691df350bef",
"161c837e79e34a0c19a870bdfc08aeec530bcb2fde2f5ed4240ecd363b016c08",
"8780241ed15df6e37120ebe67a3f4c9da1520a81f4128e4fe356b4a999cfe51f",
"0927a667af088b3373c119bee586b80cf5b692bac3e08c3037613afa28aa9c30",
"bc6ac90de14482e38d7339e55eb8eadd57b... | 1.613333 |
chembl:1641712 | CNC(=O)c1cc(Nc2ncnc(N3CCC(c4nc(-c5ccccc5)cs4)CC3)n2)ccc1Cl | 5ef7c35f878e6dbbcccfc0fe75a2424b0f873285806eb2862844d67ab61d637a | [
"CNC(=O)c1cccc(Nc2ncnc(N3CC(COc4ccc5ccccc5c4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4c(cnn4-c4ccccc4)C3)n2)c1",
"CNC(=O)c1cc(F)cc(Nc2ncnc(N3CC(Oc4ccc(Cl)cc4F)C3)n2)c1",
"CNC(=O)c1cc(F)cc(Nc2ncnc(NCCCOc3ccc(OC(F)(F)F)cc3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4cc(C#N)ccc4C3)n2)c1",
"CCN1C(=O)C2(CCN(c3ncnc(Nc4... | [
"4e0af3674b89930fbdffdb55f411382e506b862245ec112d5f6ba72e26b8060d",
"bd7a6ce1b2031471fc3ce65b358f7e19af5e710d404d4de3ac6c11211c703f73",
"acdba48be384b508867d1dda27680d4830cdb95a21dad421b02e7885c577135d",
"8b94b969264a74c5dec790b3df17d132fafc5e425e5442c0fe9c3973e30df0ea",
"a38a2c397b3e0113b1d54abef6098ef3d2d... | 1.613333 |
chembl:1641712 | COCCNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(Cl)cc4)C3)n2)c1 | ad09464e9238dea22faa327bb1decca3625e5fac83df74fc9049523cf4feafad | [
"CNC(=O)c1cccc(Nc2ncnc(N3CC(COc4ccc5ccccc5c4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4c(cnn4-c4ccccc4)C3)n2)c1",
"CNC(=O)c1cc(F)cc(Nc2ncnc(N3CC(Oc4ccc(Cl)cc4F)C3)n2)c1",
"CNC(=O)c1cc(F)cc(Nc2ncnc(NCCCOc3ccc(OC(F)(F)F)cc3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4cc(C#N)ccc4C3)n2)c1",
"CCN1C(=O)C2(CCN(c3ncnc(Nc4... | [
"4e0af3674b89930fbdffdb55f411382e506b862245ec112d5f6ba72e26b8060d",
"bd7a6ce1b2031471fc3ce65b358f7e19af5e710d404d4de3ac6c11211c703f73",
"acdba48be384b508867d1dda27680d4830cdb95a21dad421b02e7885c577135d",
"8b94b969264a74c5dec790b3df17d132fafc5e425e5442c0fe9c3973e30df0ea",
"a38a2c397b3e0113b1d54abef6098ef3d2d... | 1.613333 |
chembl:1641712 | COCCNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(Cl)cc4)C3)n2)c1 | ad09464e9238dea22faa327bb1decca3625e5fac83df74fc9049523cf4feafad | [
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4cc(C(O)C(F)(F)F)ccc4C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(OCC(C)C)CC3)n2)c1",
"CNC(=O)c1cccc(Nc2ncc(F)c(N3CC(Oc4ccc(F)cc4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(CCCc4ccccc4)CC3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(NCCc3nc4cc(Cl)ccc4[nH]3)n2)c1",
"CNC(=O)c1cccc(Nc2cccc(N3CC(Oc4ccc... | [
"3ead860b2f3388f628bdedeafddb638723905b20a056289446dd7e3c3c769937",
"ea18f30750c7e4d437c3504d01308c7f880ae4da9b2a0fb7f0fee1e5c0b0ff43",
"796408a26a3f99bfa1bd259fe59ee6465723d0160410ab0cff3f0077986d30a8",
"dfc16e44c4b19266bfe8a211f9a5a6cf0941a4db754e8bc551188d25e200abeb",
"5db7ccd229396b841e5163e8599c68c687e... | 1.613333 |
chembl:1641712 | CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccccc4Cl)C3)n2)c1 | 62304cf97cfb175e51842cf1def0d1924f348777377dd496825f2f1d22105015 | [
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4cc(C(O)C(F)(F)F)ccc4C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(OCC(C)C)CC3)n2)c1",
"CNC(=O)c1cccc(Nc2ncc(F)c(N3CC(Oc4ccc(F)cc4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(CCCc4ccccc4)CC3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(NCCc3nc4cc(Cl)ccc4[nH]3)n2)c1",
"CNC(=O)c1cccc(Nc2cccc(N3CC(Oc4ccc... | [
"3ead860b2f3388f628bdedeafddb638723905b20a056289446dd7e3c3c769937",
"ea18f30750c7e4d437c3504d01308c7f880ae4da9b2a0fb7f0fee1e5c0b0ff43",
"796408a26a3f99bfa1bd259fe59ee6465723d0160410ab0cff3f0077986d30a8",
"dfc16e44c4b19266bfe8a211f9a5a6cf0941a4db754e8bc551188d25e200abeb",
"5db7ccd229396b841e5163e8599c68c687e... | 1.612667 |
chembl:1641712 | CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccccc4Cl)C3)n2)c1 | 62304cf97cfb175e51842cf1def0d1924f348777377dd496825f2f1d22105015 | [
"CNC(=O)c1cccc(Nc2ncnc(NCc3cn4cc(C)ccc4n3)n2)c1",
"CNC(=O)c1cc(Nc2cccc(N3CC(Oc4ccc(Cl)cc4F)C3)n2)ccc1Cl",
"Cc1ccc(N2CCN(c3ncnc(Nc4ccc(F)c(C(N)=O)c4)n3)CC2)cc1C",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccccc4C#N)C3)n2)c1",
"CNC(=O)c1cccc(Nc2nc(C)nc(N3CC(Oc4ccc(Cl)cc4F)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(NCCc3nnc(-c4... | [
"8ad8a7950be4fe90523ddf3c0e893227c0a9f2f74d596f611a2b5776733c0df4",
"69cebc8f47e7733ed240890652ffb05f32c9d4ecc6a6f8f65e981c67ce271428",
"ddf3541abda3fd18ab8b28920b7404f1c20884c7fc8c356b23459a16e657f03e",
"a841abbb66cc393dca1edc00baff517b677dda36ba2e8fa333bc9d5cd9d09b58",
"f2f7169f561a362936ddc774fd92bb3ed73... | 1.612667 |
chembl:1641712 | CNC(=O)c1cccc(Nc2nccc(N3CC(Oc4ccc(OC)cc4)C3)n2)c1 | 6a3c504580f0f868677de1afea9327dd94b26c131d86663284bd126ec15a0092 | [
"CNC(=O)c1cccc(Nc2ncnc(NCc3cn4cc(C)ccc4n3)n2)c1",
"CNC(=O)c1cc(Nc2cccc(N3CC(Oc4ccc(Cl)cc4F)C3)n2)ccc1Cl",
"Cc1ccc(N2CCN(c3ncnc(Nc4ccc(F)c(C(N)=O)c4)n3)CC2)cc1C",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccccc4C#N)C3)n2)c1",
"CNC(=O)c1cccc(Nc2nc(C)nc(N3CC(Oc4ccc(Cl)cc4F)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(NCCc3nnc(-c4... | [
"8ad8a7950be4fe90523ddf3c0e893227c0a9f2f74d596f611a2b5776733c0df4",
"69cebc8f47e7733ed240890652ffb05f32c9d4ecc6a6f8f65e981c67ce271428",
"ddf3541abda3fd18ab8b28920b7404f1c20884c7fc8c356b23459a16e657f03e",
"a841abbb66cc393dca1edc00baff517b677dda36ba2e8fa333bc9d5cd9d09b58",
"f2f7169f561a362936ddc774fd92bb3ed73... | 1.612333 |
chembl:1641712 | CNC(=O)c1cccc(Nc2nccc(N3CC(Oc4ccc(OC)cc4)C3)n2)c1 | 6a3c504580f0f868677de1afea9327dd94b26c131d86663284bd126ec15a0092 | [
"CNC(=O)c1ccc(OC)c(Nc2ncnc(N3CC(Oc4ccc(Cl)cc4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(Cl)cc4F)C3)c2F)c1",
"NC(=O)c1cc(Nc2ncnc(N3CC(Oc4ccc(F)cc4)C3)n2)ccc1F",
"CNC(=O)c1cccc(Nc2ncnc(NCc3noc(C(=O)NC4CC4)n3)n2)c1",
"Cc1c(Nc2ncnc(N3CCc4cc(Br)ccc4C3)n2)cccc1C(N)=O",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(C)(Oc4cccc... | [
"50719aa38dc9dd8cf27695d598842cdc06047af9c33d551fb264b91dc6d3c73b",
"dda40c01fc48679998db20ccd3d82f28dc28098512ee73447d49f0eff6868c41",
"93d08c7975c0f375417c31d2fe78cba6e18ef6e15394950502c3a6ba49aa5bc8",
"0fe2f74ef3ae14782841df180e5a91c1b00b9151a3da36132f56398dd85cb422",
"b2a574e0560ccb8693d7db45f7707192833... | 1.612333 |
chembl:1641712 | CNC(=O)c1cccc(Nc2nccc(N3CC(Oc4ccc(Cl)cc4)C3)n2)c1 | 7d5c261a888c050a2a131d0a5979a277b138efcb1b5494faffc62398c45c9dca | [
"CNC(=O)c1ccc(OC)c(Nc2ncnc(N3CC(Oc4ccc(Cl)cc4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(Cl)cc4F)C3)c2F)c1",
"NC(=O)c1cc(Nc2ncnc(N3CC(Oc4ccc(F)cc4)C3)n2)ccc1F",
"CNC(=O)c1cccc(Nc2ncnc(NCc3noc(C(=O)NC4CC4)n3)n2)c1",
"Cc1c(Nc2ncnc(N3CCc4cc(Br)ccc4C3)n2)cccc1C(N)=O",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(C)(Oc4cccc... | [
"50719aa38dc9dd8cf27695d598842cdc06047af9c33d551fb264b91dc6d3c73b",
"dda40c01fc48679998db20ccd3d82f28dc28098512ee73447d49f0eff6868c41",
"93d08c7975c0f375417c31d2fe78cba6e18ef6e15394950502c3a6ba49aa5bc8",
"0fe2f74ef3ae14782841df180e5a91c1b00b9151a3da36132f56398dd85cb422",
"b2a574e0560ccb8693d7db45f7707192833... | 1.612333 |
chembl:1641712 | CNC(=O)c1cccc(Nc2nccc(N3CC(Oc4ccc(Cl)cc4)C3)n2)c1 | 7d5c261a888c050a2a131d0a5979a277b138efcb1b5494faffc62398c45c9dca | [
"CNC(=O)c1cccc(Nc2ncnc(N3CC(COc4ccc(Cl)c5cccnc45)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(COCC4CC4)CC3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(OCc4ccc(F)cc4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(NCCOc3ccc(Cl)cc3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(Nc4ccccc4)CC3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4cc(OCC(F)(F)F)c... | [
"e0f0cd3dbd536b3255a85e7458a609a51b2925aa38bc95c4019e559562c94896",
"04b5565d3cadc2a38799e170f30f0c84f4d2588e6a7bf41c5d48d53041ee54bf",
"f38c32fc6f295a6bf571dd5933cbac57b17875908929a77d979be96e00772f6e",
"743db6544f8f8376a80579f7d4537817d4bbaf8090391de36748e1c8befc895b",
"4edfb5120374c16cd3f2cc3e999df4009c0... | 1.612333 |
chembl:1641712 | CNC(=O)c1cccc(Nc2nc(N3CC(Oc4ccc(Cl)cc4F)C3)ncc2F)c1 | b38bd03b018f529cb7364c46b70049c89f85911e037caedcffa757cf380a1354 | [
"CNC(=O)c1cccc(Nc2ncnc(N3CC(COc4ccc(Cl)c5cccnc45)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(COCC4CC4)CC3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(OCc4ccc(F)cc4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(NCCOc3ccc(Cl)cc3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(Nc4ccccc4)CC3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4cc(OCC(F)(F)F)c... | [
"e0f0cd3dbd536b3255a85e7458a609a51b2925aa38bc95c4019e559562c94896",
"04b5565d3cadc2a38799e170f30f0c84f4d2588e6a7bf41c5d48d53041ee54bf",
"f38c32fc6f295a6bf571dd5933cbac57b17875908929a77d979be96e00772f6e",
"743db6544f8f8376a80579f7d4537817d4bbaf8090391de36748e1c8befc895b",
"4edfb5120374c16cd3f2cc3e999df4009c0... | 1.612333 |
chembl:1641712 | CNC(=O)c1cccc(Nc2nc(N3CC(Oc4ccc(Cl)cc4F)C3)ncc2F)c1 | b38bd03b018f529cb7364c46b70049c89f85911e037caedcffa757cf380a1354 | [
"CN(C)C(=O)c1cccc(Nc2ncnc(N3CCC(OCc4ccc(OC(F)(F)F)cc4)CC3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCCC(Oc4cccc(Cl)c4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(COc4ccc(C#N)cc4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(COc4cccc(OC)c4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(c4ccc(C#N)c(OC(F)(F)F)c4)CC3)n2)c1",
"CNC(=O)c1... | [
"58fa05f8151c8998d8fda778e78c9092618e7f31e9b34b18adc251413d51cdbd",
"39933c4361734dee2ebc943d357ea12b620cd04dfc774f4e84ae6148e6a5daca",
"b3e2cbdf6de74c700e8a63ba1117e8ac5f9d97719720d65a77859e777192fac7",
"210e8a80b40f07f2823b9e3f6a5f1ce6247c6c6d4402f723f0cfcbff70c798cf",
"6f42b4035523b51ba011b340eabe99aea64... | 1.612333 |
chembl:1641712 | CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(C)cc4Cl)C3)n2)c1 | 86e5c525f5cc570dae906a1c86d811a4d71f01282d3d1e3554f09dab96a4e91a | [
"CN(C)C(=O)c1cccc(Nc2ncnc(N3CCC(OCc4ccc(OC(F)(F)F)cc4)CC3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCCC(Oc4cccc(Cl)c4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(COc4ccc(C#N)cc4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(COc4cccc(OC)c4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(c4ccc(C#N)c(OC(F)(F)F)c4)CC3)n2)c1",
"CNC(=O)c1... | [
"58fa05f8151c8998d8fda778e78c9092618e7f31e9b34b18adc251413d51cdbd",
"39933c4361734dee2ebc943d357ea12b620cd04dfc774f4e84ae6148e6a5daca",
"b3e2cbdf6de74c700e8a63ba1117e8ac5f9d97719720d65a77859e777192fac7",
"210e8a80b40f07f2823b9e3f6a5f1ce6247c6c6d4402f723f0cfcbff70c798cf",
"6f42b4035523b51ba011b340eabe99aea64... | 1.612 |
chembl:1641712 | CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(C)cc4Cl)C3)n2)c1 | 86e5c525f5cc570dae906a1c86d811a4d71f01282d3d1e3554f09dab96a4e91a | [
"CNC(=O)c1cccc(Nc2cc(N3CC(Oc4ccc(Cl)cc4F)C3)ncn2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(C#N)(c4ccc(F)cc4)CC3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4c(cccc4OCCOC)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4cccc(C(F)(F)F)c4C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(Oc4ccccc4F)CC3)n2)c1",
"NC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc... | [
"c743308b37e75800a3bf3af47b9179abb44e192bf5ee9259acd51aea503b5198",
"ed3c8ef4237e2fd3b8ebc67401f688ee033bad13171e8ee2ea7842be64119ee4",
"ca1da07beee7b3ca0187d43a9cdebc16d3e48a84720dadf1fb5947cd84e3e114",
"ed9486bb161a2a8aeb640194dcb18bdda316a34147be5fe960d5a38b235dc5ca",
"36ff8eaa8f9e85235dc54e3e981d08a2b1f... | 1.612 |
chembl:1641712 | CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccccc4)C3)n2)c1 | 520148275bc8fb51010066d73e493c213dc0adcf183942994945b95b5d581478 | [
"CNC(=O)c1cccc(Nc2cc(N3CC(Oc4ccc(Cl)cc4F)C3)ncn2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(C#N)(c4ccc(F)cc4)CC3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4c(cccc4OCCOC)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4cccc(C(F)(F)F)c4C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(Oc4ccccc4F)CC3)n2)c1",
"NC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc... | [
"c743308b37e75800a3bf3af47b9179abb44e192bf5ee9259acd51aea503b5198",
"ed3c8ef4237e2fd3b8ebc67401f688ee033bad13171e8ee2ea7842be64119ee4",
"ca1da07beee7b3ca0187d43a9cdebc16d3e48a84720dadf1fb5947cd84e3e114",
"ed9486bb161a2a8aeb640194dcb18bdda316a34147be5fe960d5a38b235dc5ca",
"36ff8eaa8f9e85235dc54e3e981d08a2b1f... | 1.611667 |
chembl:1641712 | CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccccc4)C3)n2)c1 | 520148275bc8fb51010066d73e493c213dc0adcf183942994945b95b5d581478 | [
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4ccccc4C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(C5CCCC5)cc4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(C)(COc4ccccc4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(c4ccc(Cl)cc4)CC3)n2)c1",
"Cc1c(Nc2ncnc(N3CCC(OCc4ccc(OC(F)(F)F)cc4)CC3)n2)cccc1C(N)=O",
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4ccc... | [
"b7ac4a58c80b839abf570e545eab9d11147d21be596f2479fd145a9243826beb",
"f01bb570e80f30096ebe547a50a14936819b15661fa1da6803149c7d1a20a3ac",
"986ebefe378c6eafd2bfc95ed6bf4c8753dae1bbfa791f792e851912d3928a5a",
"1a88a0e840cd182d7b558745020a392042f8ec783b477233eb2bc5d231134ae3",
"a97106b252c2b3d919cf798908497ae6112... | 1.611667 |
chembl:1641712 | CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(C(F)(F)F)cc4)C3)n2)c1 | e27ff5458c8d67254e31c72a57e86d316aa3099327655d457a3565dbac0b71ea | [
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4ccccc4C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(C5CCCC5)cc4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(C)(COc4ccccc4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(c4ccc(Cl)cc4)CC3)n2)c1",
"Cc1c(Nc2ncnc(N3CCC(OCc4ccc(OC(F)(F)F)cc4)CC3)n2)cccc1C(N)=O",
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4ccc... | [
"b7ac4a58c80b839abf570e545eab9d11147d21be596f2479fd145a9243826beb",
"f01bb570e80f30096ebe547a50a14936819b15661fa1da6803149c7d1a20a3ac",
"986ebefe378c6eafd2bfc95ed6bf4c8753dae1bbfa791f792e851912d3928a5a",
"1a88a0e840cd182d7b558745020a392042f8ec783b477233eb2bc5d231134ae3",
"a97106b252c2b3d919cf798908497ae6112... | 1.611 |
chembl:1641712 | CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(C(F)(F)F)cc4)C3)n2)c1 | e27ff5458c8d67254e31c72a57e86d316aa3099327655d457a3565dbac0b71ea | [
"CNC(=O)c1cc(Cl)cc(Nc2ncnc(N3CC(Oc4ccc(F)cc4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCN(c4ccc(F)c(Cl)c4)CC3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4cccc(C(F)(F)F)c4F)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(COc4ccccc4C(F)(F)F)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(OCc4cccc(OC(F)(F)F)c4)CC3)n2)c1",
"CNC(=O)c1cc... | [
"c8566beef492af46413e924ff8ff70613ed243fcb2756b401391a7646f696d71",
"b008bfef2aadd7dc795c4cd9f7d3e87d2bef557bb642663cee401990fdacbf15",
"6e389fc9cd266dc29c085fd8d687b60caad3f38119c18acdcb8ad0fb9d42d9a8",
"2437f554008e3cae0b88fa3c0db6b7212a800e6ebadb5d72a4458214457f0a3d",
"4663db5cd77941d2fc65458bb2cbae11d88... | 1.611 |
chembl:1641712 | CNC(=O)c1cccc(Nc2ncnc(N3CCN(c4ccc(C)cc4)CC3)n2)c1 | ae39f049365d4458f7f38a178b62b32d9f091e97675a5bba79d1c73234ea46ee | [
"CNC(=O)c1cc(Cl)cc(Nc2ncnc(N3CC(Oc4ccc(F)cc4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCN(c4ccc(F)c(Cl)c4)CC3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4cccc(C(F)(F)F)c4F)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(COc4ccccc4C(F)(F)F)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(OCc4cccc(OC(F)(F)F)c4)CC3)n2)c1",
"CNC(=O)c1cc... | [
"c8566beef492af46413e924ff8ff70613ed243fcb2756b401391a7646f696d71",
"b008bfef2aadd7dc795c4cd9f7d3e87d2bef557bb642663cee401990fdacbf15",
"6e389fc9cd266dc29c085fd8d687b60caad3f38119c18acdcb8ad0fb9d42d9a8",
"2437f554008e3cae0b88fa3c0db6b7212a800e6ebadb5d72a4458214457f0a3d",
"4663db5cd77941d2fc65458bb2cbae11d88... | 1.611 |
chembl:1641712 | CNC(=O)c1cccc(Nc2ncnc(N3CCN(c4ccc(C)cc4)CC3)n2)c1 | ae39f049365d4458f7f38a178b62b32d9f091e97675a5bba79d1c73234ea46ee | [
"CNC(=O)c1cccc(Nc2ncnc(NCc3nc(-c4ccccc4)no3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(COc4ccccc4F)C3)n2)c1",
"NC(=O)c1cccc(Nc2ncnc(N3CCc4ccccc4C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4oc(-c5ccccc5)cc4C3)n2)c1",
"CCCc1noc(C2CCN(c3ncnc(Nc4cccc(C(=O)NC)c4)n3)CC2)n1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(COc4ccccc4Cl)C3)n2)c... | [
"cc4c36757ece5cae4b2411d3845d9aa51076377eee1c61186c58f0ec79bc151f",
"264372ddc4d356f2fd34af67417e2f4c28ce6b02cc122c6df2e9234237240bde",
"ce31797aa2b9c2706f562fa90cfde5d86472795cb7b7f69bc90774afb56ff1a2",
"780437d63af0f02cae2694bc62874d824206e61091b16547e835a77ff2b4fe3a",
"f2eb7e6e680d12b4334a6b0508783cda5b6... | 1.611 |
chembl:1641712 | CNC(=O)c1cc(F)cc(Nc2ncnc(N3CC(Oc4ccc(Cl)cc4)C3)n2)c1 | 0c4708b8d4ce2614db072d451dbbbf71649e4dc967c81906098e2cf5ed029c08 | [
"CNC(=O)c1cccc(Nc2ncnc(NCc3nc(-c4ccccc4)no3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(COc4ccccc4F)C3)n2)c1",
"NC(=O)c1cccc(Nc2ncnc(N3CCc4ccccc4C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4oc(-c5ccccc5)cc4C3)n2)c1",
"CCCc1noc(C2CCN(c3ncnc(Nc4cccc(C(=O)NC)c4)n3)CC2)n1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(COc4ccccc4Cl)C3)n2)c... | [
"cc4c36757ece5cae4b2411d3845d9aa51076377eee1c61186c58f0ec79bc151f",
"264372ddc4d356f2fd34af67417e2f4c28ce6b02cc122c6df2e9234237240bde",
"ce31797aa2b9c2706f562fa90cfde5d86472795cb7b7f69bc90774afb56ff1a2",
"780437d63af0f02cae2694bc62874d824206e61091b16547e835a77ff2b4fe3a",
"f2eb7e6e680d12b4334a6b0508783cda5b6... | 1.610333 |
chembl:1641712 | CNC(=O)c1cc(F)cc(Nc2ncnc(N3CC(Oc4ccc(Cl)cc4)C3)n2)c1 | 0c4708b8d4ce2614db072d451dbbbf71649e4dc967c81906098e2cf5ed029c08 | [
"CNC(=O)c1cccc(Nc2ncnc(N3CCC4(CC3)OCc3ccccc34)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(F)cc4)C3)n2)c1F",
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(Sc4ccc(C)cc4)CC3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(NCCCOc3cccc(F)c3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(COc4ccc5ccccc5c4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4c(cnn4-c4ccc... | [
"0927a667af088b3373c119bee586b80cf5b692bac3e08c3037613afa28aa9c30",
"bc6ac90de14482e38d7339e55eb8eadd57b2be9c2d5c824c61dd37712069d019",
"bcde979227de766d3f567ce8f6f29b82aebeb884bdd36b2c9bde29203cb816f3",
"c49a7b5a14411a9ee63279a74ef23dce0e5553608352455ff3432af3b3a132c4",
"4e0af3674b89930fbdffdb55f411382e506... | 1.610333 |
chembl:1641712 | CNC(=O)c1cccc(Nc2ncnc(N3CCC(C(=O)c4ccc(Cl)cc4)CC3)n2)c1 | f8cfc05dd5bf0e514a61941941cefcc4321f1b0be6b2f31bf89f1e09957d8fb5 | [
"CNC(=O)c1cccc(Nc2ncnc(N3CCC4(CC3)OCc3ccccc34)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(F)cc4)C3)n2)c1F",
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(Sc4ccc(C)cc4)CC3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(NCCCOc3cccc(F)c3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(COc4ccc5ccccc5c4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4c(cnn4-c4ccc... | [
"0927a667af088b3373c119bee586b80cf5b692bac3e08c3037613afa28aa9c30",
"bc6ac90de14482e38d7339e55eb8eadd57b2be9c2d5c824c61dd37712069d019",
"bcde979227de766d3f567ce8f6f29b82aebeb884bdd36b2c9bde29203cb816f3",
"c49a7b5a14411a9ee63279a74ef23dce0e5553608352455ff3432af3b3a132c4",
"4e0af3674b89930fbdffdb55f411382e506... | 1.610333 |
chembl:1641712 | CNC(=O)c1cccc(Nc2ncnc(N3CCC(C(=O)c4ccc(Cl)cc4)CC3)n2)c1 | f8cfc05dd5bf0e514a61941941cefcc4321f1b0be6b2f31bf89f1e09957d8fb5 | [
"CNC(=O)c1cc(F)cc(Nc2ncnc(NCCCOc3ccc(OC(F)(F)F)cc3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4cc(C#N)ccc4C3)n2)c1",
"CCN1C(=O)C2(CCN(c3ncnc(Nc4cccc(C(=O)NC)c4)n3)CC2)c2ccccc21",
"CNC(=O)c1cccc(Oc2ncnc(N3CC(Oc4ccc(Cl)cc4F)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4cc(C(O)C(F)(F)F)ccc4C3)n2)c1",
"CNC(=O)c1cccc(Nc2nc... | [
"8b94b969264a74c5dec790b3df17d132fafc5e425e5442c0fe9c3973e30df0ea",
"a38a2c397b3e0113b1d54abef6098ef3d2dd8a282e68a655059f39589635118f",
"e7ce9a5e71c71f8aca011bece62be3f1451344ab292e9539a151d7db43b012e2",
"85c0a0872cfef93be50149b781c9055c0123708b21a0919db3b4d662d859236f",
"3ead860b2f3388f628bdedeafddb6387239... | 1.610333 |
chembl:1641712 | CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(Cl)c(Cl)c4)C3)n2)c1 | c6b3ef788e8e05ce667838be08f90fa337e155ff99e223c400702e2e0f4ea151 | [
"CNC(=O)c1cc(F)cc(Nc2ncnc(NCCCOc3ccc(OC(F)(F)F)cc3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4cc(C#N)ccc4C3)n2)c1",
"CCN1C(=O)C2(CCN(c3ncnc(Nc4cccc(C(=O)NC)c4)n3)CC2)c2ccccc21",
"CNC(=O)c1cccc(Oc2ncnc(N3CC(Oc4ccc(Cl)cc4F)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4cc(C(O)C(F)(F)F)ccc4C3)n2)c1",
"CNC(=O)c1cccc(Nc2nc... | [
"8b94b969264a74c5dec790b3df17d132fafc5e425e5442c0fe9c3973e30df0ea",
"a38a2c397b3e0113b1d54abef6098ef3d2dd8a282e68a655059f39589635118f",
"e7ce9a5e71c71f8aca011bece62be3f1451344ab292e9539a151d7db43b012e2",
"85c0a0872cfef93be50149b781c9055c0123708b21a0919db3b4d662d859236f",
"3ead860b2f3388f628bdedeafddb6387239... | 1.61 |
chembl:1641712 | CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(Cl)c(Cl)c4)C3)n2)c1 | c6b3ef788e8e05ce667838be08f90fa337e155ff99e223c400702e2e0f4ea151 | [
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(CCCc4ccccc4)CC3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(NCCc3nc4cc(Cl)ccc4[nH]3)n2)c1",
"CNC(=O)c1cccc(Nc2cccc(N3CC(Oc4ccc(Cl)cc4F)C3)c2)c1",
"CNC(=O)c1cccc(Nc2nc(C)nc(N3CC(Oc4ccc(F)cc4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(NCc3cn4cc(C)ccc4n3)n2)c1",
"CNC(=O)c1cc(Nc2cccc(N3CC(Oc4ccc(Cl)cc4... | [
"dfc16e44c4b19266bfe8a211f9a5a6cf0941a4db754e8bc551188d25e200abeb",
"5db7ccd229396b841e5163e8599c68c687e26b17a4afded31a83fd671bea1fd7",
"f408977182d2eb074ab81ba907d1ff7768dd518badf46b84c54553bd2cc457b4",
"2070c2b90af1e235be1e542d9b8e0a1f4fc58880cc026fd09a7958ba9e72ef44",
"8ad8a7950be4fe90523ddf3c0e893227c0a... | 1.61 |
chembl:1641712 | CNC(=O)c1cccc(Nc2ncnc(N3CC(COc4ccc(Cl)cc4)C3)n2)c1 | d45878aabb5a98dc8497274e8f64cc2e8d5299968c80a8325d2faee1f155eca2 | [
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(CCCc4ccccc4)CC3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(NCCc3nc4cc(Cl)ccc4[nH]3)n2)c1",
"CNC(=O)c1cccc(Nc2cccc(N3CC(Oc4ccc(Cl)cc4F)C3)c2)c1",
"CNC(=O)c1cccc(Nc2nc(C)nc(N3CC(Oc4ccc(F)cc4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(NCc3cn4cc(C)ccc4n3)n2)c1",
"CNC(=O)c1cc(Nc2cccc(N3CC(Oc4ccc(Cl)cc4... | [
"dfc16e44c4b19266bfe8a211f9a5a6cf0941a4db754e8bc551188d25e200abeb",
"5db7ccd229396b841e5163e8599c68c687e26b17a4afded31a83fd671bea1fd7",
"f408977182d2eb074ab81ba907d1ff7768dd518badf46b84c54553bd2cc457b4",
"2070c2b90af1e235be1e542d9b8e0a1f4fc58880cc026fd09a7958ba9e72ef44",
"8ad8a7950be4fe90523ddf3c0e893227c0a... | 1.61 |
chembl:1641712 | CNC(=O)c1cccc(Nc2ncnc(N3CC(COc4ccc(Cl)cc4)C3)n2)c1 | d45878aabb5a98dc8497274e8f64cc2e8d5299968c80a8325d2faee1f155eca2 | [
"CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccccc4C#N)C3)n2)c1",
"CNC(=O)c1cccc(Nc2nc(C)nc(N3CC(Oc4ccc(Cl)cc4F)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(NCCc3nnc(-c4ccc(C)s4)o3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4ccc(C(F)(F)F)cc4C3)n2)c1",
"CNC(=O)c1ccc(OC)c(Nc2ncnc(N3CC(Oc4ccc(Cl)cc4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(O... | [
"a841abbb66cc393dca1edc00baff517b677dda36ba2e8fa333bc9d5cd9d09b58",
"f2f7169f561a362936ddc774fd92bb3ed73d8b7ed88404e132540b6cc15aebd0",
"b1295be52947f326ce82ff896e6b324a5e61081634c50fdbc7ee4de430324bc0",
"7570d3ef2801ad7348ed0a1d35265fb2d77d5d944b33c9d5e1666aec1cc9ecab",
"50719aa38dc9dd8cf27695d598842cdc060... | 1.61 |
chembl:1641712 | COCCNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(F)cc4)C3)n2)c1 | 5e986ebd3e2ea8ef24a769ada8b78f85ecfe4831cb8029bf0a83435adc7cb5b6 | [
"CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccccc4C#N)C3)n2)c1",
"CNC(=O)c1cccc(Nc2nc(C)nc(N3CC(Oc4ccc(Cl)cc4F)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(NCCc3nnc(-c4ccc(C)s4)o3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4ccc(C(F)(F)F)cc4C3)n2)c1",
"CNC(=O)c1ccc(OC)c(Nc2ncnc(N3CC(Oc4ccc(Cl)cc4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(O... | [
"a841abbb66cc393dca1edc00baff517b677dda36ba2e8fa333bc9d5cd9d09b58",
"f2f7169f561a362936ddc774fd92bb3ed73d8b7ed88404e132540b6cc15aebd0",
"b1295be52947f326ce82ff896e6b324a5e61081634c50fdbc7ee4de430324bc0",
"7570d3ef2801ad7348ed0a1d35265fb2d77d5d944b33c9d5e1666aec1cc9ecab",
"50719aa38dc9dd8cf27695d598842cdc060... | 1.61 |
chembl:1641712 | COCCNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(F)cc4)C3)n2)c1 | 5e986ebd3e2ea8ef24a769ada8b78f85ecfe4831cb8029bf0a83435adc7cb5b6 | [
"CNC(=O)c1cccc(Nc2ncnc(NCc3noc(C(=O)NC4CC4)n3)n2)c1",
"Cc1c(Nc2ncnc(N3CCc4cc(Br)ccc4C3)n2)cccc1C(N)=O",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(C)(Oc4ccccc4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N(C)Cc3nc(-c4ccccc4)no3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(COc4ccc(Cl)c5cccnc45)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(COCC4C... | [
"0fe2f74ef3ae14782841df180e5a91c1b00b9151a3da36132f56398dd85cb422",
"b2a574e0560ccb8693d7db45f77071928333cdb80625c89b1a0cc1230693bdd5",
"cf774aca9449c9b5e7d5f960b405c2a43c0d973b103bc524cd56cfcff3913541",
"18f487661c536aec8ad5d507c30532890945a4d4df0a0cca04fc12839f7cbf99",
"e0f0cd3dbd536b3255a85e7458a609a51b2... | 1.61 |
chembl:1641712 | CNC(=O)c1cccc(Nc2nccc(N3CC(Oc4ccc(Cl)cc4Cl)C3)n2)c1 | bac485df61ce6b173a41fd8b2e16a5bc48e47dbdf7e2600ee4e1db36dc416dfa | [
"CNC(=O)c1cccc(Nc2ncnc(NCc3noc(C(=O)NC4CC4)n3)n2)c1",
"Cc1c(Nc2ncnc(N3CCc4cc(Br)ccc4C3)n2)cccc1C(N)=O",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(C)(Oc4ccccc4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N(C)Cc3nc(-c4ccccc4)no3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(COc4ccc(Cl)c5cccnc45)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(COCC4C... | [
"0fe2f74ef3ae14782841df180e5a91c1b00b9151a3da36132f56398dd85cb422",
"b2a574e0560ccb8693d7db45f77071928333cdb80625c89b1a0cc1230693bdd5",
"cf774aca9449c9b5e7d5f960b405c2a43c0d973b103bc524cd56cfcff3913541",
"18f487661c536aec8ad5d507c30532890945a4d4df0a0cca04fc12839f7cbf99",
"e0f0cd3dbd536b3255a85e7458a609a51b2... | 1.609333 |
chembl:1641712 | CNC(=O)c1cccc(Nc2nccc(N3CC(Oc4ccc(Cl)cc4Cl)C3)n2)c1 | bac485df61ce6b173a41fd8b2e16a5bc48e47dbdf7e2600ee4e1db36dc416dfa | [
"CNC(=O)c1cccc(Nc2ncnc(NCCOc3ccc(Cl)cc3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(Nc4ccccc4)CC3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4cc(OCC(F)(F)F)ccc4C3)n2)c1C",
"CNC(=O)c1cc(Nc2ncnc(N3CC(Oc4ccc(F)cc4)C3)n2)ccc1C",
"CN(C)C(=O)c1cccc(Nc2ncnc(N3CCC(OCc4ccc(OC(F)(F)F)cc4)CC3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCCC... | [
"743db6544f8f8376a80579f7d4537817d4bbaf8090391de36748e1c8befc895b",
"4edfb5120374c16cd3f2cc3e999df4009c019cb40e959b3c439b66a1cbd0bcf4",
"80448ad110af13833fbfcaecb594930aa44a9ae14e85e04e329e939a1853a6d4",
"a2702c7cea354c0b1aa3463a68ed61a67fc05fa7c69179b3a88737524cee4f8f",
"58fa05f8151c8998d8fda778e78c9092618... | 1.609333 |
chembl:1641712 | CNC(=O)c1cccc(Nc2ncnc(N3CCc4cc(OCC(F)(F)F)ccc4C3)n2)c1 | f55961f06f1408568a5c5ffc14815c18c0d51a7a712ac1188309dc9d63f2ef52 | [
"CNC(=O)c1cccc(Nc2ncnc(NCCOc3ccc(Cl)cc3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(Nc4ccccc4)CC3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4cc(OCC(F)(F)F)ccc4C3)n2)c1C",
"CNC(=O)c1cc(Nc2ncnc(N3CC(Oc4ccc(F)cc4)C3)n2)ccc1C",
"CN(C)C(=O)c1cccc(Nc2ncnc(N3CCC(OCc4ccc(OC(F)(F)F)cc4)CC3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCCC... | [
"743db6544f8f8376a80579f7d4537817d4bbaf8090391de36748e1c8befc895b",
"4edfb5120374c16cd3f2cc3e999df4009c019cb40e959b3c439b66a1cbd0bcf4",
"80448ad110af13833fbfcaecb594930aa44a9ae14e85e04e329e939a1853a6d4",
"a2702c7cea354c0b1aa3463a68ed61a67fc05fa7c69179b3a88737524cee4f8f",
"58fa05f8151c8998d8fda778e78c9092618... | 1.609333 |
chembl:1641712 | CNC(=O)c1cccc(Nc2ncnc(N3CCc4cc(OCC(F)(F)F)ccc4C3)n2)c1 | f55961f06f1408568a5c5ffc14815c18c0d51a7a712ac1188309dc9d63f2ef52 | [
"CNC(=O)c1cccc(Nc2ncnc(N3CC(COc4cccc(OC)c4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(c4ccc(C#N)c(OC(F)(F)F)c4)CC3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4c(F)cccc4F)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(COc4cccc5ccccc45)C3)n2)c1",
"CNC(=O)c1cccc(Nc2cc(N3CC(Oc4ccc(Cl)cc4F)C3)ncn2)c1",
"CNC(=O)c1cccc(Nc2ncnc(... | [
"210e8a80b40f07f2823b9e3f6a5f1ce6247c6c6d4402f723f0cfcbff70c798cf",
"6f42b4035523b51ba011b340eabe99aea6474b14015a6e3d8afb0b7bd16f65bd",
"df667fdd2e3f784e56a5017b7bb5e721fd11c6ef3dc1f65810fc368a414814d4",
"d72048df9f55550ad7835d05c92929fb5c5c21d161c8d2345d7acec20a4aca71",
"c743308b37e75800a3bf3af47b9179abb44... | 1.609333 |
chembl:1641712 | CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(C(C)C)cc4)C3)n2)c1 | 986a048dfa2d3a5d0909183c0c8b194a51eaeefe68103ea099c24945b5e1757f | [
"CNC(=O)c1cccc(Nc2ncnc(N3CC(COc4cccc(OC)c4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(c4ccc(C#N)c(OC(F)(F)F)c4)CC3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4c(F)cccc4F)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(COc4cccc5ccccc45)C3)n2)c1",
"CNC(=O)c1cccc(Nc2cc(N3CC(Oc4ccc(Cl)cc4F)C3)ncn2)c1",
"CNC(=O)c1cccc(Nc2ncnc(... | [
"210e8a80b40f07f2823b9e3f6a5f1ce6247c6c6d4402f723f0cfcbff70c798cf",
"6f42b4035523b51ba011b340eabe99aea6474b14015a6e3d8afb0b7bd16f65bd",
"df667fdd2e3f784e56a5017b7bb5e721fd11c6ef3dc1f65810fc368a414814d4",
"d72048df9f55550ad7835d05c92929fb5c5c21d161c8d2345d7acec20a4aca71",
"c743308b37e75800a3bf3af47b9179abb44... | 1.608 |
chembl:1641712 | CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(C(C)C)cc4)C3)n2)c1 | 986a048dfa2d3a5d0909183c0c8b194a51eaeefe68103ea099c24945b5e1757f | [
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4cccc(C(F)(F)F)c4C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(Oc4ccccc4F)CC3)n2)c1",
"NC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(F)cc4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(OCc4ccc(OC(F)(F)F)cc4)CC3)n2)c1C",
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4ccccc4C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(C5... | [
"ed9486bb161a2a8aeb640194dcb18bdda316a34147be5fe960d5a38b235dc5ca",
"36ff8eaa8f9e85235dc54e3e981d08a2b1fc725ca983d36dfeda8eacc38bcbfc",
"210c135ab41ad4b6c33306294be329ca22380ce4b73e7ec4859924910456c5a5",
"2875e39aa90c78518fa84a9bab1f654d6481b193644f381d29f3c023ccb7f19b",
"b7ac4a58c80b839abf570e545eab9d11147... | 1.608 |
chembl:1641712 | CNC(=O)c1cccc(Nc2ncnc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)n2)c1 | 09472c774ae6ec70d497fa7e10955b4274454cfe92f6cb2d77d9db73fac4f0a1 | [
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4cccc(C(F)(F)F)c4C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(Oc4ccccc4F)CC3)n2)c1",
"NC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(F)cc4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(OCc4ccc(OC(F)(F)F)cc4)CC3)n2)c1C",
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4ccccc4C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(C5... | [
"ed9486bb161a2a8aeb640194dcb18bdda316a34147be5fe960d5a38b235dc5ca",
"36ff8eaa8f9e85235dc54e3e981d08a2b1fc725ca983d36dfeda8eacc38bcbfc",
"210c135ab41ad4b6c33306294be329ca22380ce4b73e7ec4859924910456c5a5",
"2875e39aa90c78518fa84a9bab1f654d6481b193644f381d29f3c023ccb7f19b",
"b7ac4a58c80b839abf570e545eab9d11147... | 1.607333 |
chembl:1641712 | CNC(=O)c1cccc(Nc2ncnc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)n2)c1 | 09472c774ae6ec70d497fa7e10955b4274454cfe92f6cb2d77d9db73fac4f0a1 | [
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(c4ccc(Cl)cc4)CC3)n2)c1",
"Cc1c(Nc2ncnc(N3CCC(OCc4ccc(OC(F)(F)F)cc4)CC3)n2)cccc1C(N)=O",
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4ccc(Cl)cc4C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(OCc4cccc(C(F)(F)F)c4)CC3)n2)c1",
"CNC(=O)c1cc(Cl)cc(Nc2ncnc(N3CC(Oc4ccc(F)cc4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncn... | [
"1a88a0e840cd182d7b558745020a392042f8ec783b477233eb2bc5d231134ae3",
"a97106b252c2b3d919cf798908497ae61121ba7df753174ed260efc748d9a97c",
"7a7918a35f06d1ed592c47e0bc3f3c39a549c9274f7cfadc9ffec8dd378f3a52",
"ebfa3c7c5a287c5b94a7baa8aa44b5f151e646084fd159de65a5971b09bb1930",
"c8566beef492af46413e924ff8ff70613ed... | 1.607333 |
chembl:1641712 | CNC(=O)c1cccc(Nc2ncnc(N3CCN(c4cccc(OC)c4)CC3)n2)c1 | 651c11d45fd40a1533000064481fecbd07b2cec6f1dad37429d5a3e104b16d22 | [
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(c4ccc(Cl)cc4)CC3)n2)c1",
"Cc1c(Nc2ncnc(N3CCC(OCc4ccc(OC(F)(F)F)cc4)CC3)n2)cccc1C(N)=O",
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4ccc(Cl)cc4C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(OCc4cccc(C(F)(F)F)c4)CC3)n2)c1",
"CNC(=O)c1cc(Cl)cc(Nc2ncnc(N3CC(Oc4ccc(F)cc4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncn... | [
"1a88a0e840cd182d7b558745020a392042f8ec783b477233eb2bc5d231134ae3",
"a97106b252c2b3d919cf798908497ae61121ba7df753174ed260efc748d9a97c",
"7a7918a35f06d1ed592c47e0bc3f3c39a549c9274f7cfadc9ffec8dd378f3a52",
"ebfa3c7c5a287c5b94a7baa8aa44b5f151e646084fd159de65a5971b09bb1930",
"c8566beef492af46413e924ff8ff70613ed... | 1.607 |
chembl:1641712 | CNC(=O)c1cccc(Nc2ncnc(N3CCN(c4cccc(OC)c4)CC3)n2)c1 | 651c11d45fd40a1533000064481fecbd07b2cec6f1dad37429d5a3e104b16d22 | [
"CNC(=O)c1cccc(Nc2ncnc(N3CC(COc4ccccc4C(F)(F)F)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(OCc4cccc(OC(F)(F)F)c4)CC3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(COCc4ccc(Cl)cc4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4cccc(OC)c4C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(NCc3nc(-c4ccccc4)no3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(... | [
"2437f554008e3cae0b88fa3c0db6b7212a800e6ebadb5d72a4458214457f0a3d",
"4663db5cd77941d2fc65458bb2cbae11d880c83ae2af2d792eac6a64007000c9",
"6e24fdd593e8c4731aa9d899a9ccb0dbb082ae5e0c0355b69b0e96b32d3f174b",
"8b34f86173ef6bbd04b5d528e77d63020f0ca2a11a595a865975354035a3de68",
"cc4c36757ece5cae4b2411d3845d9aa5107... | 1.607 |
chembl:1641712 | CNC(=O)c1cccc(Nc2nccc(N3CC(Oc4ccc(F)cc4Cl)C3)n2)c1 | 726debe7d793dc7cb5a862627957be595d47399bb7fc095b81c8c1354911e4b5 | [
"CNC(=O)c1cccc(Nc2ncnc(N3CC(COc4ccccc4C(F)(F)F)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCC(OCc4cccc(OC(F)(F)F)c4)CC3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(COCc4ccc(Cl)cc4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4cccc(OC)c4C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(NCc3nc(-c4ccccc4)no3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(... | [
"2437f554008e3cae0b88fa3c0db6b7212a800e6ebadb5d72a4458214457f0a3d",
"4663db5cd77941d2fc65458bb2cbae11d880c83ae2af2d792eac6a64007000c9",
"6e24fdd593e8c4731aa9d899a9ccb0dbb082ae5e0c0355b69b0e96b32d3f174b",
"8b34f86173ef6bbd04b5d528e77d63020f0ca2a11a595a865975354035a3de68",
"cc4c36757ece5cae4b2411d3845d9aa5107... | 1.606667 |
chembl:1641712 | CNC(=O)c1cccc(Nc2nccc(N3CC(Oc4ccc(F)cc4Cl)C3)n2)c1 | 726debe7d793dc7cb5a862627957be595d47399bb7fc095b81c8c1354911e4b5 | [
"CNC(=O)c1cccc(Nc2ncnc(N3CCc4oc(-c5ccccc5)cc4C3)n2)c1",
"CCCc1noc(C2CCN(c3ncnc(Nc4cccc(C(=O)NC)c4)n3)CC2)n1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(COc4ccccc4Cl)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(COc4cccc(F)c4)C3)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CCC4(CC3)OCc3ccccc34)n2)c1",
"CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(F)... | [
"780437d63af0f02cae2694bc62874d824206e61091b16547e835a77ff2b4fe3a",
"f2eb7e6e680d12b4334a6b0508783cda5b6ed4ee1cca1ec98c78d691df350bef",
"161c837e79e34a0c19a870bdfc08aeec530bcb2fde2f5ed4240ecd363b016c08",
"8780241ed15df6e37120ebe67a3f4c9da1520a81f4128e4fe356b4a999cfe51f",
"0927a667af088b3373c119bee586b80cf5b... | 1.606667 |
chembl:1641766 | O=S(=O)(Nc1ncns1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1C1=CCNCC1 | c829c93be141024ffdf90f36aa916d20f49d56625eb55b5a1cfd1b0641062e54 | [
"COc1ncc(C(F)(F)F)cc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(Cl)c(F)c1",
"COc1ccc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c(C#N)c1",
"O=S(=O)(Nc1cccnn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"Cc1cc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c(C)cn1",
"NCc1nsc(NS(=O)(=O)c2ccc3c(c2)OCCN... | [
"e595f7212ea064e1a1a23c19f548b5a92ebedec9e05e76f813705bdcc0faad52",
"6b32981838466b5dbb039b0a86b3e8bae570d0649948da5720f5a5713ce089ea",
"b7532e03f84810a654796a2b885af9a9ffd1993c890ea31d6050eeec88c427bf",
"1f231ddeb17e9fdf7b1e641066ddfe0e2e2a25e7978d2bf84bd71b00d990bb97",
"b06270e90bf2ba2b662553544ff0d6ca38c... | 1.654 |
chembl:1641766 | O=S(=O)(Nc1ncns1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1C1=CCNCC1 | c829c93be141024ffdf90f36aa916d20f49d56625eb55b5a1cfd1b0641062e54 | [
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2Cc1ccccc1",
"COc1cncc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c1",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1cccc2cccnc12",
"O=C1COc2cc(S(=O)(=O)Nc3nccs3)ccc2N1c1ccc(C(F)(F)F)cc1F",
"O=S(=O)(Nc1ncccn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"COc1cc(C)c(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc3... | [
"71d0e762c91aa9da2317d8a535f216cbd21c2401a8d4422280838de4eb5340d6",
"e2b3f696ea6f277ca2c27c37d9b4363f5186210ae21c7e36f22d81fe3a38f397",
"cf3ce7e3b12520775cc1031c847b1ba8b1f3b7a89e77897843092f0f7ff10bb2",
"84ee00f8741a9434a68792782a12185701c5ebcebee6cad336f97cca1df4b5ea",
"18f91f3671e46cf3e51436f2b27c888473d... | 1.654 |
chembl:1641766 | [N-]=[N+]=Nc1ccc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c(C2=CCNCC2)c1 | c99d7b77ec5ff5cf55b99d6765ec1f83bdddf6c29d84c299464a024c9c946c66 | [
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2Cc1ccccc1",
"COc1cncc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c1",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1cccc2cccnc12",
"O=C1COc2cc(S(=O)(=O)Nc3nccs3)ccc2N1c1ccc(C(F)(F)F)cc1F",
"O=S(=O)(Nc1ncccn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"COc1cc(C)c(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc3... | [
"71d0e762c91aa9da2317d8a535f216cbd21c2401a8d4422280838de4eb5340d6",
"e2b3f696ea6f277ca2c27c37d9b4363f5186210ae21c7e36f22d81fe3a38f397",
"cf3ce7e3b12520775cc1031c847b1ba8b1f3b7a89e77897843092f0f7ff10bb2",
"84ee00f8741a9434a68792782a12185701c5ebcebee6cad336f97cca1df4b5ea",
"18f91f3671e46cf3e51436f2b27c888473d... | 1.653667 |
chembl:1641766 | [N-]=[N+]=Nc1ccc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c(C2=CCNCC2)c1 | c99d7b77ec5ff5cf55b99d6765ec1f83bdddf6c29d84c299464a024c9c946c66 | [
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)c(Cl)c1",
"O=S(=O)(Nc1cscn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(-n2ccnc2)cc1",
"O=S(=O)(Nc1ccno1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"CC(C)c1ccc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)cc1",
"COc1ccc(N2CCOc3cc(S(=O)(=... | [
"de507080b9ca1179ee5de4c35f57a81572dab8c049e3b81d99937a9c6cdab98b",
"f2451cc18cd4520568ae00b6726fd3b72f5266749982b371bdb6afe1b63ca1a9",
"cc226dd480c56f6f558aa21872d4857e579fbb2e8fe084af5256134757c9d5df",
"f376d75d6e9995deb0a49395166dcbbcbb8d045bc174be08ed59253fe0e382ab",
"9af942d2b887ce23e2e26132ab65f011b8a... | 1.653667 |
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