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:1785635 | CCOC(=O)CNC(=O)NC1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1 | 298a2b0a8229331facc7307205094abc78d32545d03c10337d99e1cc3a861493 | [
"CS(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(Cn4ccnc4)c3)cc2)CC1",
"CCOC(=O)CNC(=O)N1CCN(c2ccc(CCc3cc(F)cc(-c4ccncc4)c3)cc2)CC1",
"O=C(c1cccnc1)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1",
"CC(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(COc4cccnc4)c3)cc2)CC1",
"O=S(=O)(c1c[nH]cn1)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc... | [
"f70dbe58d6028fbcad0687ed8606594fde7e813138de6442a444c4949074121b",
"c858a9ec16344f8f196fd8fe9c79990e2834f949e1d8177412df0eb2beb44005",
"1e620d747a399b2e81b2373a25745f8a649795fd2942a2aae935c24925926ebf",
"aa2070232846a37f4240bcf1f048efaa9fa34031af389af3698c7ace0777f4d5",
"96de2fb953a16b72da6fc07a7080ed7ecb1... | 1.646333 |
chembl:1785635 | CCOC(=O)CNC(=O)NC1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1 | 298a2b0a8229331facc7307205094abc78d32545d03c10337d99e1cc3a861493 | [
"N#Cc1cccc(C(=O)N2CCN(c3ccc(/C=C/c4cc(Cl)cc(Cn5ccnc5)c4)cc3)CC2)c1",
"N=C(N)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(-c4ccncc4)c3)cc2)CC1",
"CC(=O)N1CCN(c2ccc(CCc3cc(F)cc(-c4ccncc4)c3)cc2)CC1",
"O=[N+]([O-])c1cc(S(=O)(=O)N2CCN(c3ccc(/C=C/c4cc(Cl)cc(Cn5ccnc5)c4)cc3)CC2)ccc1Cl",
"N#CCS(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(Cn... | [
"4217a9a44b52f70f8fac113e90c37e82064580acbd158568f90ef4c62f8eddbc",
"14deefd8a706312b4323bd79bada0b51ffbd06c5fcfc0b91c72eed58ce9c4a64",
"c04319de65e46939eff8dc0f43304034c4fad7f73156d25b1876d4ec63b9b0e1",
"433b68eab4e93f0284ffdf44145fdfcedf1fa683ce0c88e1cd9ae92f0df5445d",
"6788764d40f7d39e0ea718604b85b73c656... | 1.646333 |
chembl:1785635 | CC(C)S(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1 | 26704057248b31b23833d446e58811405c547dc97b6cc9316415f5808189e7f5 | [
"N#Cc1cccc(C(=O)N2CCN(c3ccc(/C=C/c4cc(Cl)cc(Cn5ccnc5)c4)cc3)CC2)c1",
"N=C(N)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(-c4ccncc4)c3)cc2)CC1",
"CC(=O)N1CCN(c2ccc(CCc3cc(F)cc(-c4ccncc4)c3)cc2)CC1",
"O=[N+]([O-])c1cc(S(=O)(=O)N2CCN(c3ccc(/C=C/c4cc(Cl)cc(Cn5ccnc5)c4)cc3)CC2)ccc1Cl",
"N#CCS(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(Cn... | [
"4217a9a44b52f70f8fac113e90c37e82064580acbd158568f90ef4c62f8eddbc",
"14deefd8a706312b4323bd79bada0b51ffbd06c5fcfc0b91c72eed58ce9c4a64",
"c04319de65e46939eff8dc0f43304034c4fad7f73156d25b1876d4ec63b9b0e1",
"433b68eab4e93f0284ffdf44145fdfcedf1fa683ce0c88e1cd9ae92f0df5445d",
"6788764d40f7d39e0ea718604b85b73c656... | 1.644 |
chembl:1785635 | CC(C)S(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1 | 26704057248b31b23833d446e58811405c547dc97b6cc9316415f5808189e7f5 | [
"CC(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cc4cccnc4)c3)cc2)CC1",
"N=C(N)N1CCN(c2ccc(/C=C/c3cc(F)cc(Cn4ccnc4)c3)cc2)CC1",
"Fc1cc(/C=C/c2ccc(N3CCN(C4=NCCO4)CC3)cc2)cc(Cn2ccnc2)c1",
"Oc1cc(/C=C/c2ccc(Br)cc2)cc(-n2ccnc2)c1",
"CC(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(-c4cccnc4)c3)cc2)CC1",
"CS(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(F... | [
"426fef5f7042501e1b2bb7ca5d90cd8f9ee0139867c54568607dde62287dec82",
"1999f80b6a4df0de143f4507780bb2d8c04863dca3bd56c649ac937bf250b9e9",
"5c18d46e36de962dfc8ada321f9149420fcec2f06362397b182a96359be8d0c0",
"a6d9121c79be122ac8136abf78f7ca85cdf2981504c3e5d70ef4145851272fed",
"251c8159d0dc85f7d5d772c5dfab8f7a528... | 1.644 |
chembl:1785635 | O=[N+]([O-])c1cccc(S(=O)(=O)N2CCN(c3ccc(/C=C/c4cc(Cl)cc(Cn5ccnc5)c4)cc3)CC2)c1 | dd783485aa0bb85b93ea78563851fc698c3afe7bb6815d880874201fb9a5e6d2 | [
"CC(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cc4cccnc4)c3)cc2)CC1",
"N=C(N)N1CCN(c2ccc(/C=C/c3cc(F)cc(Cn4ccnc4)c3)cc2)CC1",
"Fc1cc(/C=C/c2ccc(N3CCN(C4=NCCO4)CC3)cc2)cc(Cn2ccnc2)c1",
"Oc1cc(/C=C/c2ccc(Br)cc2)cc(-n2ccnc2)c1",
"CC(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(-c4cccnc4)c3)cc2)CC1",
"CS(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(F... | [
"426fef5f7042501e1b2bb7ca5d90cd8f9ee0139867c54568607dde62287dec82",
"1999f80b6a4df0de143f4507780bb2d8c04863dca3bd56c649ac937bf250b9e9",
"5c18d46e36de962dfc8ada321f9149420fcec2f06362397b182a96359be8d0c0",
"a6d9121c79be122ac8136abf78f7ca85cdf2981504c3e5d70ef4145851272fed",
"251c8159d0dc85f7d5d772c5dfab8f7a528... | 1.635 |
chembl:1785635 | O=[N+]([O-])c1cccc(S(=O)(=O)N2CCN(c3ccc(/C=C/c4cc(Cl)cc(Cn5ccnc5)c4)cc3)CC2)c1 | dd783485aa0bb85b93ea78563851fc698c3afe7bb6815d880874201fb9a5e6d2 | [
"O=C(c1cccnc1)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1",
"CC(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(COc4cccnc4)c3)cc2)CC1",
"O=S(=O)(c1c[nH]cn1)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1",
"N=C(N)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)CC1",
"N=C(N)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1",
... | [
"1e620d747a399b2e81b2373a25745f8a649795fd2942a2aae935c24925926ebf",
"aa2070232846a37f4240bcf1f048efaa9fa34031af389af3698c7ace0777f4d5",
"96de2fb953a16b72da6fc07a7080ed7ecb1c151668ec78c9f55f4c3e3a9c4156",
"4bba4c2cbdd46d3a79dd8779fb040da4bd7eba12cb5b83ebbd1c5bdbf01bdc19",
"627b04e96d26412ee28ab02c3d061d0a231... | 1.635 |
chembl:1785635 | CC(C)S(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)CC1 | e9ada42c6cd7cd39fb037e2a6d5702ca49ca3e5fb96a3643cbec8a53c91c6047 | [
"O=C(c1cccnc1)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1",
"CC(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(COc4cccnc4)c3)cc2)CC1",
"O=S(=O)(c1c[nH]cn1)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1",
"N=C(N)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)CC1",
"N=C(N)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1",
... | [
"1e620d747a399b2e81b2373a25745f8a649795fd2942a2aae935c24925926ebf",
"aa2070232846a37f4240bcf1f048efaa9fa34031af389af3698c7ace0777f4d5",
"96de2fb953a16b72da6fc07a7080ed7ecb1c151668ec78c9f55f4c3e3a9c4156",
"4bba4c2cbdd46d3a79dd8779fb040da4bd7eba12cb5b83ebbd1c5bdbf01bdc19",
"627b04e96d26412ee28ab02c3d061d0a231... | 1.632333 |
chembl:1785635 | CC(C)S(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)CC1 | e9ada42c6cd7cd39fb037e2a6d5702ca49ca3e5fb96a3643cbec8a53c91c6047 | [
"CC(=O)N1CCN(c2ccc(CCc3cc(F)cc(-c4ccncc4)c3)cc2)CC1",
"O=[N+]([O-])c1cc(S(=O)(=O)N2CCN(c3ccc(/C=C/c4cc(Cl)cc(Cn5ccnc5)c4)cc3)CC2)ccc1Cl",
"N#CCS(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(Cn4ccnc4)c3)cc2)CC1",
"O=C(c1cccc([N+](=O)[O-])c1)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1",
"CC(=O)N1CCN(c2ccc(/C=C/c3cc(... | [
"c04319de65e46939eff8dc0f43304034c4fad7f73156d25b1876d4ec63b9b0e1",
"433b68eab4e93f0284ffdf44145fdfcedf1fa683ce0c88e1cd9ae92f0df5445d",
"6788764d40f7d39e0ea718604b85b73c656b55ad61356a377f20dcd7feadbb5c",
"059f74185cc0147fe99238bb291161fb1d9d41826328e5f75acc1137acce29c1",
"eb2514f5a2950c3927830be1ffbe887a1b0... | 1.632333 |
chembl:1785635 | CCOC(=O)CNC(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1 | c08d8d37ad9ffbacde09f7c3acef7326b0a374f30f0689b5fd4053b7462c6d2b | [
"CC(=O)N1CCN(c2ccc(CCc3cc(F)cc(-c4ccncc4)c3)cc2)CC1",
"O=[N+]([O-])c1cc(S(=O)(=O)N2CCN(c3ccc(/C=C/c4cc(Cl)cc(Cn5ccnc5)c4)cc3)CC2)ccc1Cl",
"N#CCS(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(Cn4ccnc4)c3)cc2)CC1",
"O=C(c1cccc([N+](=O)[O-])c1)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1",
"CC(=O)N1CCN(c2ccc(/C=C/c3cc(... | [
"c04319de65e46939eff8dc0f43304034c4fad7f73156d25b1876d4ec63b9b0e1",
"433b68eab4e93f0284ffdf44145fdfcedf1fa683ce0c88e1cd9ae92f0df5445d",
"6788764d40f7d39e0ea718604b85b73c656b55ad61356a377f20dcd7feadbb5c",
"059f74185cc0147fe99238bb291161fb1d9d41826328e5f75acc1137acce29c1",
"eb2514f5a2950c3927830be1ffbe887a1b0... | 1.628333 |
chembl:1785635 | CCOC(=O)CNC(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1 | c08d8d37ad9ffbacde09f7c3acef7326b0a374f30f0689b5fd4053b7462c6d2b | [
"Fc1cc(/C=C/c2ccc(N3CCN(C4=NCCO4)CC3)cc2)cc(Cn2ccnc2)c1",
"Oc1cc(/C=C/c2ccc(Br)cc2)cc(-n2ccnc2)c1",
"CC(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(-c4cccnc4)c3)cc2)CC1",
"CS(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(Cn4ccnc4)c3)cc2)CC1",
"CCOC(=O)CNC(=O)N1CCN(c2ccc(CCc3cc(F)cc(-c4ccncc4)c3)cc2)CC1",
"O=C(c1cccnc1)N1CCN(c2ccc... | [
"5c18d46e36de962dfc8ada321f9149420fcec2f06362397b182a96359be8d0c0",
"a6d9121c79be122ac8136abf78f7ca85cdf2981504c3e5d70ef4145851272fed",
"251c8159d0dc85f7d5d772c5dfab8f7a528c3e2294a3340b0b84a6bb2e297cd6",
"f70dbe58d6028fbcad0687ed8606594fde7e813138de6442a444c4949074121b",
"c858a9ec16344f8f196fd8fe9c79990e283... | 1.628333 |
chembl:1785635 | N#Cc1cccc(CN2CCN(c3ccc(/C=C/c4cc(Cl)cc(Cn5ccnc5)c4)cc3)CC2)c1 | a5a3eb8fb36d3ead7a48e40eae3f5825294f0980a0f9a340700534f8b74c74d1 | [
"Fc1cc(/C=C/c2ccc(N3CCN(C4=NCCO4)CC3)cc2)cc(Cn2ccnc2)c1",
"Oc1cc(/C=C/c2ccc(Br)cc2)cc(-n2ccnc2)c1",
"CC(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(-c4cccnc4)c3)cc2)CC1",
"CS(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(Cn4ccnc4)c3)cc2)CC1",
"CCOC(=O)CNC(=O)N1CCN(c2ccc(CCc3cc(F)cc(-c4ccncc4)c3)cc2)CC1",
"O=C(c1cccnc1)N1CCN(c2ccc... | [
"5c18d46e36de962dfc8ada321f9149420fcec2f06362397b182a96359be8d0c0",
"a6d9121c79be122ac8136abf78f7ca85cdf2981504c3e5d70ef4145851272fed",
"251c8159d0dc85f7d5d772c5dfab8f7a528c3e2294a3340b0b84a6bb2e297cd6",
"f70dbe58d6028fbcad0687ed8606594fde7e813138de6442a444c4949074121b",
"c858a9ec16344f8f196fd8fe9c79990e283... | 1.626333 |
chembl:1785635 | N#Cc1cccc(CN2CCN(c3ccc(/C=C/c4cc(Cl)cc(Cn5ccnc5)c4)cc3)CC2)c1 | a5a3eb8fb36d3ead7a48e40eae3f5825294f0980a0f9a340700534f8b74c74d1 | [
"O=S(=O)(c1c[nH]cn1)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1",
"N=C(N)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)CC1",
"N=C(N)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1",
"N#Cc1cccc(C(=O)N2CCN(c3ccc(/C=C/c4cc(Cl)cc(Cn5ccnc5)c4)cc3)CC2)c1",
"N=C(N)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(-c4ccncc4)c3)cc2)CC1... | [
"96de2fb953a16b72da6fc07a7080ed7ecb1c151668ec78c9f55f4c3e3a9c4156",
"4bba4c2cbdd46d3a79dd8779fb040da4bd7eba12cb5b83ebbd1c5bdbf01bdc19",
"627b04e96d26412ee28ab02c3d061d0a231115490973c897e88958773fa8e7d9",
"4217a9a44b52f70f8fac113e90c37e82064580acbd158568f90ef4c62f8eddbc",
"14deefd8a706312b4323bd79bada0b51ffb... | 1.626333 |
chembl:1785635 | O=S(=O)(N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)CC1)C(F)(F)F | 5417fcababc321ab5851b6ca7edd0b5be906ec2d454f029049b1fed7328df5dd | [
"O=S(=O)(c1c[nH]cn1)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1",
"N=C(N)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)CC1",
"N=C(N)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1",
"N#Cc1cccc(C(=O)N2CCN(c3ccc(/C=C/c4cc(Cl)cc(Cn5ccnc5)c4)cc3)CC2)c1",
"N=C(N)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(-c4ccncc4)c3)cc2)CC1... | [
"96de2fb953a16b72da6fc07a7080ed7ecb1c151668ec78c9f55f4c3e3a9c4156",
"4bba4c2cbdd46d3a79dd8779fb040da4bd7eba12cb5b83ebbd1c5bdbf01bdc19",
"627b04e96d26412ee28ab02c3d061d0a231115490973c897e88958773fa8e7d9",
"4217a9a44b52f70f8fac113e90c37e82064580acbd158568f90ef4c62f8eddbc",
"14deefd8a706312b4323bd79bada0b51ffb... | 1.625 |
chembl:1785635 | O=S(=O)(N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)CC1)C(F)(F)F | 5417fcababc321ab5851b6ca7edd0b5be906ec2d454f029049b1fed7328df5dd | [
"N#CCS(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(Cn4ccnc4)c3)cc2)CC1",
"O=C(c1cccc([N+](=O)[O-])c1)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1",
"CC(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4cccnc4)c3)cc2)CC1",
"CC(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cc4cccnc4)c3)cc2)CC1",
"N=C(N)N1CCN(c2ccc(/C=C/c3cc(F)cc(Cn4ccnc4)c3)cc2)CC... | [
"6788764d40f7d39e0ea718604b85b73c656b55ad61356a377f20dcd7feadbb5c",
"059f74185cc0147fe99238bb291161fb1d9d41826328e5f75acc1137acce29c1",
"eb2514f5a2950c3927830be1ffbe887a1b0b2149fc1a02d08f5ef5f61052b927",
"426fef5f7042501e1b2bb7ca5d90cd8f9ee0139867c54568607dde62287dec82",
"1999f80b6a4df0de143f4507780bb2d8c04... | 1.625 |
chembl:1785635 | O=S(=O)(C1CC1)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1 | d292100e8daec205a57afc83bcf5512233600db8f19461542bf84ce1988502ce | [
"N#CCS(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(Cn4ccnc4)c3)cc2)CC1",
"O=C(c1cccc([N+](=O)[O-])c1)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1",
"CC(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4cccnc4)c3)cc2)CC1",
"CC(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cc4cccnc4)c3)cc2)CC1",
"N=C(N)N1CCN(c2ccc(/C=C/c3cc(F)cc(Cn4ccnc4)c3)cc2)CC... | [
"6788764d40f7d39e0ea718604b85b73c656b55ad61356a377f20dcd7feadbb5c",
"059f74185cc0147fe99238bb291161fb1d9d41826328e5f75acc1137acce29c1",
"eb2514f5a2950c3927830be1ffbe887a1b0b2149fc1a02d08f5ef5f61052b927",
"426fef5f7042501e1b2bb7ca5d90cd8f9ee0139867c54568607dde62287dec82",
"1999f80b6a4df0de143f4507780bb2d8c04... | 1.624 |
chembl:1785635 | O=S(=O)(C1CC1)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1 | d292100e8daec205a57afc83bcf5512233600db8f19461542bf84ce1988502ce | [
"CC(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(-c4cccnc4)c3)cc2)CC1",
"CS(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(Cn4ccnc4)c3)cc2)CC1",
"CCOC(=O)CNC(=O)N1CCN(c2ccc(CCc3cc(F)cc(-c4ccncc4)c3)cc2)CC1",
"O=C(c1cccnc1)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1",
"CC(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(COc4cccnc4)c3)cc2)CC1",
"O... | [
"251c8159d0dc85f7d5d772c5dfab8f7a528c3e2294a3340b0b84a6bb2e297cd6",
"f70dbe58d6028fbcad0687ed8606594fde7e813138de6442a444c4949074121b",
"c858a9ec16344f8f196fd8fe9c79990e2834f949e1d8177412df0eb2beb44005",
"1e620d747a399b2e81b2373a25745f8a649795fd2942a2aae935c24925926ebf",
"aa2070232846a37f4240bcf1f048efaa9fa... | 1.624 |
chembl:1785635 | O=S(=O)(C1CC1)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)CC1 | e8e70b4de75f2d8f1f114dc8477a8ef0362c263de7f0ce8a8c73962a86b679e9 | [
"CC(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(-c4cccnc4)c3)cc2)CC1",
"CS(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(Cn4ccnc4)c3)cc2)CC1",
"CCOC(=O)CNC(=O)N1CCN(c2ccc(CCc3cc(F)cc(-c4ccncc4)c3)cc2)CC1",
"O=C(c1cccnc1)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1",
"CC(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(COc4cccnc4)c3)cc2)CC1",
"O... | [
"251c8159d0dc85f7d5d772c5dfab8f7a528c3e2294a3340b0b84a6bb2e297cd6",
"f70dbe58d6028fbcad0687ed8606594fde7e813138de6442a444c4949074121b",
"c858a9ec16344f8f196fd8fe9c79990e2834f949e1d8177412df0eb2beb44005",
"1e620d747a399b2e81b2373a25745f8a649795fd2942a2aae935c24925926ebf",
"aa2070232846a37f4240bcf1f048efaa9fa... | 1.622 |
chembl:1785635 | O=S(=O)(C1CC1)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)CC1 | e8e70b4de75f2d8f1f114dc8477a8ef0362c263de7f0ce8a8c73962a86b679e9 | [
"N=C(N)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1",
"N#Cc1cccc(C(=O)N2CCN(c3ccc(/C=C/c4cc(Cl)cc(Cn5ccnc5)c4)cc3)CC2)c1",
"N=C(N)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(-c4ccncc4)c3)cc2)CC1",
"CC(=O)N1CCN(c2ccc(CCc3cc(F)cc(-c4ccncc4)c3)cc2)CC1",
"O=[N+]([O-])c1cc(S(=O)(=O)N2CCN(c3ccc(/C=C/c4cc(Cl)cc(Cn5ccnc5)c4)cc3... | [
"627b04e96d26412ee28ab02c3d061d0a231115490973c897e88958773fa8e7d9",
"4217a9a44b52f70f8fac113e90c37e82064580acbd158568f90ef4c62f8eddbc",
"14deefd8a706312b4323bd79bada0b51ffbd06c5fcfc0b91c72eed58ce9c4a64",
"c04319de65e46939eff8dc0f43304034c4fad7f73156d25b1876d4ec63b9b0e1",
"433b68eab4e93f0284ffdf44145fdfcedf1... | 1.622 |
chembl:1785635 | O=S(=O)(C1CC1)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(-c4ccncc4)c3)cc2)CC1 | 227220d6b7a0add081f7fa6e2615a16cca85f789a61139fc46f86c12956ae1f5 | [
"N=C(N)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1",
"N#Cc1cccc(C(=O)N2CCN(c3ccc(/C=C/c4cc(Cl)cc(Cn5ccnc5)c4)cc3)CC2)c1",
"N=C(N)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(-c4ccncc4)c3)cc2)CC1",
"CC(=O)N1CCN(c2ccc(CCc3cc(F)cc(-c4ccncc4)c3)cc2)CC1",
"O=[N+]([O-])c1cc(S(=O)(=O)N2CCN(c3ccc(/C=C/c4cc(Cl)cc(Cn5ccnc5)c4)cc3... | [
"627b04e96d26412ee28ab02c3d061d0a231115490973c897e88958773fa8e7d9",
"4217a9a44b52f70f8fac113e90c37e82064580acbd158568f90ef4c62f8eddbc",
"14deefd8a706312b4323bd79bada0b51ffbd06c5fcfc0b91c72eed58ce9c4a64",
"c04319de65e46939eff8dc0f43304034c4fad7f73156d25b1876d4ec63b9b0e1",
"433b68eab4e93f0284ffdf44145fdfcedf1... | 1.621 |
chembl:1785635 | O=S(=O)(C1CC1)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(-c4ccncc4)c3)cc2)CC1 | 227220d6b7a0add081f7fa6e2615a16cca85f789a61139fc46f86c12956ae1f5 | [
"CC(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4cccnc4)c3)cc2)CC1",
"CC(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cc4cccnc4)c3)cc2)CC1",
"N=C(N)N1CCN(c2ccc(/C=C/c3cc(F)cc(Cn4ccnc4)c3)cc2)CC1",
"Fc1cc(/C=C/c2ccc(N3CCN(C4=NCCO4)CC3)cc2)cc(Cn2ccnc2)c1",
"Oc1cc(/C=C/c2ccc(Br)cc2)cc(-n2ccnc2)c1",
"CC(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(... | [
"eb2514f5a2950c3927830be1ffbe887a1b0b2149fc1a02d08f5ef5f61052b927",
"426fef5f7042501e1b2bb7ca5d90cd8f9ee0139867c54568607dde62287dec82",
"1999f80b6a4df0de143f4507780bb2d8c04863dca3bd56c649ac937bf250b9e9",
"5c18d46e36de962dfc8ada321f9149420fcec2f06362397b182a96359be8d0c0",
"a6d9121c79be122ac8136abf78f7ca85cdf... | 1.621 |
chembl:1785635 | CC(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)CC1 | e5bc7baf17223b0f6d2938c18f35851c3df9cd790c23ac4b51f44d914a8d72e6 | [
"CC(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4cccnc4)c3)cc2)CC1",
"CC(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cc4cccnc4)c3)cc2)CC1",
"N=C(N)N1CCN(c2ccc(/C=C/c3cc(F)cc(Cn4ccnc4)c3)cc2)CC1",
"Fc1cc(/C=C/c2ccc(N3CCN(C4=NCCO4)CC3)cc2)cc(Cn2ccnc2)c1",
"Oc1cc(/C=C/c2ccc(Br)cc2)cc(-n2ccnc2)c1",
"CC(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(... | [
"eb2514f5a2950c3927830be1ffbe887a1b0b2149fc1a02d08f5ef5f61052b927",
"426fef5f7042501e1b2bb7ca5d90cd8f9ee0139867c54568607dde62287dec82",
"1999f80b6a4df0de143f4507780bb2d8c04863dca3bd56c649ac937bf250b9e9",
"5c18d46e36de962dfc8ada321f9149420fcec2f06362397b182a96359be8d0c0",
"a6d9121c79be122ac8136abf78f7ca85cdf... | 1.620667 |
chembl:1785635 | CC(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)CC1 | e5bc7baf17223b0f6d2938c18f35851c3df9cd790c23ac4b51f44d914a8d72e6 | [
"CCOC(=O)CNC(=O)N1CCN(c2ccc(CCc3cc(F)cc(-c4ccncc4)c3)cc2)CC1",
"O=C(c1cccnc1)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1",
"CC(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(COc4cccnc4)c3)cc2)CC1",
"O=S(=O)(c1c[nH]cn1)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1",
"N=C(N)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)C... | [
"c858a9ec16344f8f196fd8fe9c79990e2834f949e1d8177412df0eb2beb44005",
"1e620d747a399b2e81b2373a25745f8a649795fd2942a2aae935c24925926ebf",
"aa2070232846a37f4240bcf1f048efaa9fa34031af389af3698c7ace0777f4d5",
"96de2fb953a16b72da6fc07a7080ed7ecb1c151668ec78c9f55f4c3e3a9c4156",
"4bba4c2cbdd46d3a79dd8779fb040da4bd7... | 1.620667 |
chembl:1785635 | Fc1cc(CCc2ccc(-c3ccncc3)cc2)cc(-c2ccncc2)c1 | a094ad6780c8e577cade82080ed078f06f276871dbd00d64fcb042ff925b93fd | [
"CCOC(=O)CNC(=O)N1CCN(c2ccc(CCc3cc(F)cc(-c4ccncc4)c3)cc2)CC1",
"O=C(c1cccnc1)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1",
"CC(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(COc4cccnc4)c3)cc2)CC1",
"O=S(=O)(c1c[nH]cn1)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1",
"N=C(N)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)C... | [
"c858a9ec16344f8f196fd8fe9c79990e2834f949e1d8177412df0eb2beb44005",
"1e620d747a399b2e81b2373a25745f8a649795fd2942a2aae935c24925926ebf",
"aa2070232846a37f4240bcf1f048efaa9fa34031af389af3698c7ace0777f4d5",
"96de2fb953a16b72da6fc07a7080ed7ecb1c151668ec78c9f55f4c3e3a9c4156",
"4bba4c2cbdd46d3a79dd8779fb040da4bd7... | 1.618667 |
chembl:1785635 | Fc1cc(CCc2ccc(-c3ccncc3)cc2)cc(-c2ccncc2)c1 | a094ad6780c8e577cade82080ed078f06f276871dbd00d64fcb042ff925b93fd | [
"N=C(N)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(-c4ccncc4)c3)cc2)CC1",
"CC(=O)N1CCN(c2ccc(CCc3cc(F)cc(-c4ccncc4)c3)cc2)CC1",
"O=[N+]([O-])c1cc(S(=O)(=O)N2CCN(c3ccc(/C=C/c4cc(Cl)cc(Cn5ccnc5)c4)cc3)CC2)ccc1Cl",
"N#CCS(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(Cn4ccnc4)c3)cc2)CC1",
"O=C(c1cccc([N+](=O)[O-])c1)N1CCN(c2ccc(/C=C/c3cc... | [
"14deefd8a706312b4323bd79bada0b51ffbd06c5fcfc0b91c72eed58ce9c4a64",
"c04319de65e46939eff8dc0f43304034c4fad7f73156d25b1876d4ec63b9b0e1",
"433b68eab4e93f0284ffdf44145fdfcedf1fa683ce0c88e1cd9ae92f0df5445d",
"6788764d40f7d39e0ea718604b85b73c656b55ad61356a377f20dcd7feadbb5c",
"059f74185cc0147fe99238bb291161fb1d9... | 1.618667 |
chembl:1785635 | O=S(=O)(c1cccc(OC(F)(F)F)c1)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1 | 69fcf31d4567e50a22fe5181ac9d43e7342bc78233eb2ff41317c9201e2f159f | [
"N=C(N)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(-c4ccncc4)c3)cc2)CC1",
"CC(=O)N1CCN(c2ccc(CCc3cc(F)cc(-c4ccncc4)c3)cc2)CC1",
"O=[N+]([O-])c1cc(S(=O)(=O)N2CCN(c3ccc(/C=C/c4cc(Cl)cc(Cn5ccnc5)c4)cc3)CC2)ccc1Cl",
"N#CCS(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(Cn4ccnc4)c3)cc2)CC1",
"O=C(c1cccc([N+](=O)[O-])c1)N1CCN(c2ccc(/C=C/c3cc... | [
"14deefd8a706312b4323bd79bada0b51ffbd06c5fcfc0b91c72eed58ce9c4a64",
"c04319de65e46939eff8dc0f43304034c4fad7f73156d25b1876d4ec63b9b0e1",
"433b68eab4e93f0284ffdf44145fdfcedf1fa683ce0c88e1cd9ae92f0df5445d",
"6788764d40f7d39e0ea718604b85b73c656b55ad61356a377f20dcd7feadbb5c",
"059f74185cc0147fe99238bb291161fb1d9... | 1.617667 |
chembl:1785635 | O=S(=O)(c1cccc(OC(F)(F)F)c1)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1 | 69fcf31d4567e50a22fe5181ac9d43e7342bc78233eb2ff41317c9201e2f159f | [
"N=C(N)N1CCN(c2ccc(/C=C/c3cc(F)cc(Cn4ccnc4)c3)cc2)CC1",
"Fc1cc(/C=C/c2ccc(N3CCN(C4=NCCO4)CC3)cc2)cc(Cn2ccnc2)c1",
"Oc1cc(/C=C/c2ccc(Br)cc2)cc(-n2ccnc2)c1",
"CC(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(-c4cccnc4)c3)cc2)CC1",
"CS(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(Cn4ccnc4)c3)cc2)CC1",
"CCOC(=O)CNC(=O)N1CCN(c2ccc(CCc3... | [
"1999f80b6a4df0de143f4507780bb2d8c04863dca3bd56c649ac937bf250b9e9",
"5c18d46e36de962dfc8ada321f9149420fcec2f06362397b182a96359be8d0c0",
"a6d9121c79be122ac8136abf78f7ca85cdf2981504c3e5d70ef4145851272fed",
"251c8159d0dc85f7d5d772c5dfab8f7a528c3e2294a3340b0b84a6bb2e297cd6",
"f70dbe58d6028fbcad0687ed8606594fde7... | 1.617667 |
chembl:1785635 | CCS(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)CC1 | 48bd81969393f5e4867571f4ecf2c0b0a4a36c41c570973efc3acb7a92e1a71d | [
"N=C(N)N1CCN(c2ccc(/C=C/c3cc(F)cc(Cn4ccnc4)c3)cc2)CC1",
"Fc1cc(/C=C/c2ccc(N3CCN(C4=NCCO4)CC3)cc2)cc(Cn2ccnc2)c1",
"Oc1cc(/C=C/c2ccc(Br)cc2)cc(-n2ccnc2)c1",
"CC(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(-c4cccnc4)c3)cc2)CC1",
"CS(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(Cn4ccnc4)c3)cc2)CC1",
"CCOC(=O)CNC(=O)N1CCN(c2ccc(CCc3... | [
"1999f80b6a4df0de143f4507780bb2d8c04863dca3bd56c649ac937bf250b9e9",
"5c18d46e36de962dfc8ada321f9149420fcec2f06362397b182a96359be8d0c0",
"a6d9121c79be122ac8136abf78f7ca85cdf2981504c3e5d70ef4145851272fed",
"251c8159d0dc85f7d5d772c5dfab8f7a528c3e2294a3340b0b84a6bb2e297cd6",
"f70dbe58d6028fbcad0687ed8606594fde7... | 1.617667 |
chembl:1785635 | CCS(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)CC1 | 48bd81969393f5e4867571f4ecf2c0b0a4a36c41c570973efc3acb7a92e1a71d | [
"CC(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(COc4cccnc4)c3)cc2)CC1",
"O=S(=O)(c1c[nH]cn1)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1",
"N=C(N)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)CC1",
"N=C(N)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1",
"N#Cc1cccc(C(=O)N2CCN(c3ccc(/C=C/c4cc(Cl)cc(Cn5ccnc5)c4)cc3)CC2)c... | [
"aa2070232846a37f4240bcf1f048efaa9fa34031af389af3698c7ace0777f4d5",
"96de2fb953a16b72da6fc07a7080ed7ecb1c151668ec78c9f55f4c3e3a9c4156",
"4bba4c2cbdd46d3a79dd8779fb040da4bd7eba12cb5b83ebbd1c5bdbf01bdc19",
"627b04e96d26412ee28ab02c3d061d0a231115490973c897e88958773fa8e7d9",
"4217a9a44b52f70f8fac113e90c37e82064... | 1.617667 |
chembl:1785635 | CCS(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1 | 14cfd420e021efe574d8def963dbf2e97406960c10fe5bb4e10720005ff1bef1 | [
"CC(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(COc4cccnc4)c3)cc2)CC1",
"O=S(=O)(c1c[nH]cn1)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1",
"N=C(N)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)CC1",
"N=C(N)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1",
"N#Cc1cccc(C(=O)N2CCN(c3ccc(/C=C/c4cc(Cl)cc(Cn5ccnc5)c4)cc3)CC2)c... | [
"aa2070232846a37f4240bcf1f048efaa9fa34031af389af3698c7ace0777f4d5",
"96de2fb953a16b72da6fc07a7080ed7ecb1c151668ec78c9f55f4c3e3a9c4156",
"4bba4c2cbdd46d3a79dd8779fb040da4bd7eba12cb5b83ebbd1c5bdbf01bdc19",
"627b04e96d26412ee28ab02c3d061d0a231115490973c897e88958773fa8e7d9",
"4217a9a44b52f70f8fac113e90c37e82064... | 1.617333 |
chembl:1785635 | CCS(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1 | 14cfd420e021efe574d8def963dbf2e97406960c10fe5bb4e10720005ff1bef1 | [
"O=[N+]([O-])c1cc(S(=O)(=O)N2CCN(c3ccc(/C=C/c4cc(Cl)cc(Cn5ccnc5)c4)cc3)CC2)ccc1Cl",
"N#CCS(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(Cn4ccnc4)c3)cc2)CC1",
"O=C(c1cccc([N+](=O)[O-])c1)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1",
"CC(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4cccnc4)c3)cc2)CC1",
"CC(=O)N1CCN(c2ccc(/C=C/c3... | [
"433b68eab4e93f0284ffdf44145fdfcedf1fa683ce0c88e1cd9ae92f0df5445d",
"6788764d40f7d39e0ea718604b85b73c656b55ad61356a377f20dcd7feadbb5c",
"059f74185cc0147fe99238bb291161fb1d9d41826328e5f75acc1137acce29c1",
"eb2514f5a2950c3927830be1ffbe887a1b0b2149fc1a02d08f5ef5f61052b927",
"426fef5f7042501e1b2bb7ca5d90cd8f9ee... | 1.617333 |
chembl:1785635 | CC(C)S(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(-c4ccncc4)c3)cc2)CC1 | bf7aab224055332365894759f42467cbdee771483bdbea83d0228cacace1aa7a | [
"O=[N+]([O-])c1cc(S(=O)(=O)N2CCN(c3ccc(/C=C/c4cc(Cl)cc(Cn5ccnc5)c4)cc3)CC2)ccc1Cl",
"N#CCS(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(Cn4ccnc4)c3)cc2)CC1",
"O=C(c1cccc([N+](=O)[O-])c1)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1",
"CC(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4cccnc4)c3)cc2)CC1",
"CC(=O)N1CCN(c2ccc(/C=C/c3... | [
"433b68eab4e93f0284ffdf44145fdfcedf1fa683ce0c88e1cd9ae92f0df5445d",
"6788764d40f7d39e0ea718604b85b73c656b55ad61356a377f20dcd7feadbb5c",
"059f74185cc0147fe99238bb291161fb1d9d41826328e5f75acc1137acce29c1",
"eb2514f5a2950c3927830be1ffbe887a1b0b2149fc1a02d08f5ef5f61052b927",
"426fef5f7042501e1b2bb7ca5d90cd8f9ee... | 1.616667 |
chembl:1785635 | CC(C)S(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(-c4ccncc4)c3)cc2)CC1 | bf7aab224055332365894759f42467cbdee771483bdbea83d0228cacace1aa7a | [
"Oc1cc(/C=C/c2ccc(Br)cc2)cc(-n2ccnc2)c1",
"CC(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(-c4cccnc4)c3)cc2)CC1",
"CS(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(Cn4ccnc4)c3)cc2)CC1",
"CCOC(=O)CNC(=O)N1CCN(c2ccc(CCc3cc(F)cc(-c4ccncc4)c3)cc2)CC1",
"O=C(c1cccnc1)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1",
"CC(=O)N1CCN(c2ccc(... | [
"a6d9121c79be122ac8136abf78f7ca85cdf2981504c3e5d70ef4145851272fed",
"251c8159d0dc85f7d5d772c5dfab8f7a528c3e2294a3340b0b84a6bb2e297cd6",
"f70dbe58d6028fbcad0687ed8606594fde7e813138de6442a444c4949074121b",
"c858a9ec16344f8f196fd8fe9c79990e2834f949e1d8177412df0eb2beb44005",
"1e620d747a399b2e81b2373a25745f8a649... | 1.616667 |
chembl:1785635 | Clc1cc(/C=C/c2ccc(N3CCN(CC4CC4)CC3)cc2)cc(Cn2ccnc2)c1 | e310c4e5198b5627b2b7298558160f7873400ef35c0e7a1e09961ae6a9bc975a | [
"Oc1cc(/C=C/c2ccc(Br)cc2)cc(-n2ccnc2)c1",
"CC(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(-c4cccnc4)c3)cc2)CC1",
"CS(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(Cn4ccnc4)c3)cc2)CC1",
"CCOC(=O)CNC(=O)N1CCN(c2ccc(CCc3cc(F)cc(-c4ccncc4)c3)cc2)CC1",
"O=C(c1cccnc1)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1",
"CC(=O)N1CCN(c2ccc(... | [
"a6d9121c79be122ac8136abf78f7ca85cdf2981504c3e5d70ef4145851272fed",
"251c8159d0dc85f7d5d772c5dfab8f7a528c3e2294a3340b0b84a6bb2e297cd6",
"f70dbe58d6028fbcad0687ed8606594fde7e813138de6442a444c4949074121b",
"c858a9ec16344f8f196fd8fe9c79990e2834f949e1d8177412df0eb2beb44005",
"1e620d747a399b2e81b2373a25745f8a649... | 1.616 |
chembl:1785635 | Clc1cc(/C=C/c2ccc(N3CCN(CC4CC4)CC3)cc2)cc(Cn2ccnc2)c1 | e310c4e5198b5627b2b7298558160f7873400ef35c0e7a1e09961ae6a9bc975a | [
"N=C(N)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)CC1",
"N=C(N)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1",
"N#Cc1cccc(C(=O)N2CCN(c3ccc(/C=C/c4cc(Cl)cc(Cn5ccnc5)c4)cc3)CC2)c1",
"N=C(N)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(-c4ccncc4)c3)cc2)CC1",
"CC(=O)N1CCN(c2ccc(CCc3cc(F)cc(-c4ccncc4)c3)cc2)CC1",
"O=[N+]([O-... | [
"4bba4c2cbdd46d3a79dd8779fb040da4bd7eba12cb5b83ebbd1c5bdbf01bdc19",
"627b04e96d26412ee28ab02c3d061d0a231115490973c897e88958773fa8e7d9",
"4217a9a44b52f70f8fac113e90c37e82064580acbd158568f90ef4c62f8eddbc",
"14deefd8a706312b4323bd79bada0b51ffbd06c5fcfc0b91c72eed58ce9c4a64",
"c04319de65e46939eff8dc0f43304034c4f... | 1.616 |
chembl:1785635 | CC(C)S(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(Cn4ccnc4)c3)cc2)CC1 | 78f47d67143086b040d16018aa9e9217be42853099a349edde95f6044a85a9c1 | [
"N=C(N)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)CC1",
"N=C(N)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1",
"N#Cc1cccc(C(=O)N2CCN(c3ccc(/C=C/c4cc(Cl)cc(Cn5ccnc5)c4)cc3)CC2)c1",
"N=C(N)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(-c4ccncc4)c3)cc2)CC1",
"CC(=O)N1CCN(c2ccc(CCc3cc(F)cc(-c4ccncc4)c3)cc2)CC1",
"O=[N+]([O-... | [
"4bba4c2cbdd46d3a79dd8779fb040da4bd7eba12cb5b83ebbd1c5bdbf01bdc19",
"627b04e96d26412ee28ab02c3d061d0a231115490973c897e88958773fa8e7d9",
"4217a9a44b52f70f8fac113e90c37e82064580acbd158568f90ef4c62f8eddbc",
"14deefd8a706312b4323bd79bada0b51ffbd06c5fcfc0b91c72eed58ce9c4a64",
"c04319de65e46939eff8dc0f43304034c4f... | 1.613667 |
chembl:1785635 | CC(C)S(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(Cn4ccnc4)c3)cc2)CC1 | 78f47d67143086b040d16018aa9e9217be42853099a349edde95f6044a85a9c1 | [
"O=C(c1cccc([N+](=O)[O-])c1)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1",
"CC(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4cccnc4)c3)cc2)CC1",
"CC(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cc4cccnc4)c3)cc2)CC1",
"N=C(N)N1CCN(c2ccc(/C=C/c3cc(F)cc(Cn4ccnc4)c3)cc2)CC1",
"Fc1cc(/C=C/c2ccc(N3CCN(C4=NCCO4)CC3)cc2)cc(Cn2ccnc2)c1",
... | [
"059f74185cc0147fe99238bb291161fb1d9d41826328e5f75acc1137acce29c1",
"eb2514f5a2950c3927830be1ffbe887a1b0b2149fc1a02d08f5ef5f61052b927",
"426fef5f7042501e1b2bb7ca5d90cd8f9ee0139867c54568607dde62287dec82",
"1999f80b6a4df0de143f4507780bb2d8c04863dca3bd56c649ac937bf250b9e9",
"5c18d46e36de962dfc8ada321f9149420fc... | 1.613667 |
chembl:1785635 | CS(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)CC1 | 935c5a89ba93fd5f6c720b91028f32574fa9e41c891ec7212fd8fa073689db4c | [
"O=C(c1cccc([N+](=O)[O-])c1)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1",
"CC(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4cccnc4)c3)cc2)CC1",
"CC(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cc4cccnc4)c3)cc2)CC1",
"N=C(N)N1CCN(c2ccc(/C=C/c3cc(F)cc(Cn4ccnc4)c3)cc2)CC1",
"Fc1cc(/C=C/c2ccc(N3CCN(C4=NCCO4)CC3)cc2)cc(Cn2ccnc2)c1",
... | [
"059f74185cc0147fe99238bb291161fb1d9d41826328e5f75acc1137acce29c1",
"eb2514f5a2950c3927830be1ffbe887a1b0b2149fc1a02d08f5ef5f61052b927",
"426fef5f7042501e1b2bb7ca5d90cd8f9ee0139867c54568607dde62287dec82",
"1999f80b6a4df0de143f4507780bb2d8c04863dca3bd56c649ac937bf250b9e9",
"5c18d46e36de962dfc8ada321f9149420fc... | 1.612667 |
chembl:1785635 | CS(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)CC1 | 935c5a89ba93fd5f6c720b91028f32574fa9e41c891ec7212fd8fa073689db4c | [
"CS(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(Cn4ccnc4)c3)cc2)CC1",
"CCOC(=O)CNC(=O)N1CCN(c2ccc(CCc3cc(F)cc(-c4ccncc4)c3)cc2)CC1",
"O=C(c1cccnc1)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1",
"CC(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(COc4cccnc4)c3)cc2)CC1",
"O=S(=O)(c1c[nH]cn1)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc... | [
"f70dbe58d6028fbcad0687ed8606594fde7e813138de6442a444c4949074121b",
"c858a9ec16344f8f196fd8fe9c79990e2834f949e1d8177412df0eb2beb44005",
"1e620d747a399b2e81b2373a25745f8a649795fd2942a2aae935c24925926ebf",
"aa2070232846a37f4240bcf1f048efaa9fa34031af389af3698c7ace0777f4d5",
"96de2fb953a16b72da6fc07a7080ed7ecb1... | 1.612667 |
chembl:1785635 | Fc1cc(/C=C/c2ccc(N3CCN(CC4CC4)CC3)cc2)cc(-c2ccncc2)c1 | 97391629f52159f691cdbf1f5f22f12bec0e918e44177fc60540f77502cf539c | [
"CS(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(Cn4ccnc4)c3)cc2)CC1",
"CCOC(=O)CNC(=O)N1CCN(c2ccc(CCc3cc(F)cc(-c4ccncc4)c3)cc2)CC1",
"O=C(c1cccnc1)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1",
"CC(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(COc4cccnc4)c3)cc2)CC1",
"O=S(=O)(c1c[nH]cn1)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc... | [
"f70dbe58d6028fbcad0687ed8606594fde7e813138de6442a444c4949074121b",
"c858a9ec16344f8f196fd8fe9c79990e2834f949e1d8177412df0eb2beb44005",
"1e620d747a399b2e81b2373a25745f8a649795fd2942a2aae935c24925926ebf",
"aa2070232846a37f4240bcf1f048efaa9fa34031af389af3698c7ace0777f4d5",
"96de2fb953a16b72da6fc07a7080ed7ecb1... | 1.612 |
chembl:1785635 | Fc1cc(/C=C/c2ccc(N3CCN(CC4CC4)CC3)cc2)cc(-c2ccncc2)c1 | 97391629f52159f691cdbf1f5f22f12bec0e918e44177fc60540f77502cf539c | [
"N#Cc1cccc(C(=O)N2CCN(c3ccc(/C=C/c4cc(Cl)cc(Cn5ccnc5)c4)cc3)CC2)c1",
"N=C(N)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(-c4ccncc4)c3)cc2)CC1",
"CC(=O)N1CCN(c2ccc(CCc3cc(F)cc(-c4ccncc4)c3)cc2)CC1",
"O=[N+]([O-])c1cc(S(=O)(=O)N2CCN(c3ccc(/C=C/c4cc(Cl)cc(Cn5ccnc5)c4)cc3)CC2)ccc1Cl",
"N#CCS(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(Cn... | [
"4217a9a44b52f70f8fac113e90c37e82064580acbd158568f90ef4c62f8eddbc",
"14deefd8a706312b4323bd79bada0b51ffbd06c5fcfc0b91c72eed58ce9c4a64",
"c04319de65e46939eff8dc0f43304034c4fad7f73156d25b1876d4ec63b9b0e1",
"433b68eab4e93f0284ffdf44145fdfcedf1fa683ce0c88e1cd9ae92f0df5445d",
"6788764d40f7d39e0ea718604b85b73c656... | 1.612 |
chembl:1785635 | CS(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(-c4ccncc4)c3)cc2)CC1 | 7a56746df454f27a29ed7909342e5bef8b424db08b0c25784abf93237e8b5f17 | [
"N#Cc1cccc(C(=O)N2CCN(c3ccc(/C=C/c4cc(Cl)cc(Cn5ccnc5)c4)cc3)CC2)c1",
"N=C(N)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(-c4ccncc4)c3)cc2)CC1",
"CC(=O)N1CCN(c2ccc(CCc3cc(F)cc(-c4ccncc4)c3)cc2)CC1",
"O=[N+]([O-])c1cc(S(=O)(=O)N2CCN(c3ccc(/C=C/c4cc(Cl)cc(Cn5ccnc5)c4)cc3)CC2)ccc1Cl",
"N#CCS(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(Cn... | [
"4217a9a44b52f70f8fac113e90c37e82064580acbd158568f90ef4c62f8eddbc",
"14deefd8a706312b4323bd79bada0b51ffbd06c5fcfc0b91c72eed58ce9c4a64",
"c04319de65e46939eff8dc0f43304034c4fad7f73156d25b1876d4ec63b9b0e1",
"433b68eab4e93f0284ffdf44145fdfcedf1fa683ce0c88e1cd9ae92f0df5445d",
"6788764d40f7d39e0ea718604b85b73c656... | 1.611 |
chembl:1785635 | CS(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(-c4ccncc4)c3)cc2)CC1 | 7a56746df454f27a29ed7909342e5bef8b424db08b0c25784abf93237e8b5f17 | [
"CC(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cc4cccnc4)c3)cc2)CC1",
"N=C(N)N1CCN(c2ccc(/C=C/c3cc(F)cc(Cn4ccnc4)c3)cc2)CC1",
"Fc1cc(/C=C/c2ccc(N3CCN(C4=NCCO4)CC3)cc2)cc(Cn2ccnc2)c1",
"Oc1cc(/C=C/c2ccc(Br)cc2)cc(-n2ccnc2)c1",
"CC(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(-c4cccnc4)c3)cc2)CC1",
"CS(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(F... | [
"426fef5f7042501e1b2bb7ca5d90cd8f9ee0139867c54568607dde62287dec82",
"1999f80b6a4df0de143f4507780bb2d8c04863dca3bd56c649ac937bf250b9e9",
"5c18d46e36de962dfc8ada321f9149420fcec2f06362397b182a96359be8d0c0",
"a6d9121c79be122ac8136abf78f7ca85cdf2981504c3e5d70ef4145851272fed",
"251c8159d0dc85f7d5d772c5dfab8f7a528... | 1.611 |
chembl:1785635 | Fc1cc(/C=C/c2ccc(-c3ccncc3)cc2)cc(-c2ccncc2)c1 | 4803f0feab7500b52a4c9cea2068a7b26073f967ccc611d1cba519df5ed9c6fd | [
"CC(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cc4cccnc4)c3)cc2)CC1",
"N=C(N)N1CCN(c2ccc(/C=C/c3cc(F)cc(Cn4ccnc4)c3)cc2)CC1",
"Fc1cc(/C=C/c2ccc(N3CCN(C4=NCCO4)CC3)cc2)cc(Cn2ccnc2)c1",
"Oc1cc(/C=C/c2ccc(Br)cc2)cc(-n2ccnc2)c1",
"CC(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(-c4cccnc4)c3)cc2)CC1",
"CS(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(F... | [
"426fef5f7042501e1b2bb7ca5d90cd8f9ee0139867c54568607dde62287dec82",
"1999f80b6a4df0de143f4507780bb2d8c04863dca3bd56c649ac937bf250b9e9",
"5c18d46e36de962dfc8ada321f9149420fcec2f06362397b182a96359be8d0c0",
"a6d9121c79be122ac8136abf78f7ca85cdf2981504c3e5d70ef4145851272fed",
"251c8159d0dc85f7d5d772c5dfab8f7a528... | 1.610667 |
chembl:1785635 | Fc1cc(/C=C/c2ccc(-c3ccncc3)cc2)cc(-c2ccncc2)c1 | 4803f0feab7500b52a4c9cea2068a7b26073f967ccc611d1cba519df5ed9c6fd | [
"O=C(c1cccnc1)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1",
"CC(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(COc4cccnc4)c3)cc2)CC1",
"O=S(=O)(c1c[nH]cn1)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1",
"N=C(N)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)CC1",
"N=C(N)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1",
... | [
"1e620d747a399b2e81b2373a25745f8a649795fd2942a2aae935c24925926ebf",
"aa2070232846a37f4240bcf1f048efaa9fa34031af389af3698c7ace0777f4d5",
"96de2fb953a16b72da6fc07a7080ed7ecb1c151668ec78c9f55f4c3e3a9c4156",
"4bba4c2cbdd46d3a79dd8779fb040da4bd7eba12cb5b83ebbd1c5bdbf01bdc19",
"627b04e96d26412ee28ab02c3d061d0a231... | 1.610667 |
chembl:1801488 | COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccc(OC)cc4)ccc32)cc1 | 9382cf5f0c95127019f4e5ef51ba1708b1b45bfcc7f62038ddaf8a897487d726 | [
"COc1ccc2c(c1)C(=O)C(=O)N2",
"COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccc5ccccc5c4)ccc32)cc1",
"COc1ccc(CN2C(=O)/C(=C\\c3ccc(C(C)C)cc3)c3cc(-c4ccc(OC)cc4)ccc32)cc1",
"COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccc(F)c(Cl)c4)ccc32)cc1",
"COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccc(O)cc4)ccc32)cc1",
"CCC=Cc1ccc2[nH]c(O)c(O)c2c1",
"COc1ccc(C... | [
"7e307bb8d9b03f359cd4cb452d85fc01b5b2667270538bba83ee5cb9c72088df",
"17bc81a97c03faef2ac10d6094abd0ad3690030e112c016692f830438668fc7a",
"1d58312e01e6f598a39ea92b894982aef4a0265cb88e02aaaf4850a8fb6505d3",
"b93ae4854fa6a37bddc5d1ade66bf449bf0604f59f312c43a0e50aa833e55593",
"274bad82abd467b1c7ac433d739606ae037... | 1.585 |
chembl:1801488 | COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccc(OC)cc4)ccc32)cc1 | 9382cf5f0c95127019f4e5ef51ba1708b1b45bfcc7f62038ddaf8a897487d726 | [
"Cc1ccc2c(c1)C(=O)C(=O)N2",
"O=C1Nc2ccc(F)cc2C1=O",
"COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccc(C)cc4)ccc32)cc1",
"O=C1Nc2ccc(Cl)cc2C1=O",
"COc1ccc(CN2C(=O)/C(=C\\c3ccc(C(F)(F)F)cc3)c3cc(-c4ccc(OC)cc4)ccc32)cc1",
"COc1ccc(CN2C(=O)C(=O)c3c(-c4ccc(OC)cc4)cccc32)cc1",
"COc1ccc(CN2C(=O)C(=O)c3ccc(-c4ccc(OC)cc4)cc32)c... | [
"97a744cb5940b79956a6910f17b61b88615d0ed985e34754bdcfb5f08343f85c",
"f6b1d48c1cdc5d50696ad6d7d21f1c2645fe394000ec5c71ea7f962184ee5f60",
"7ebdb017871fdbee29b177bb780126f50c1e46df285b7c8f156a1be1e33b36fe",
"e6101de344a3cac7c0cc98ffe2e9eac89cf6b3e5ca8a2b34ebb949da80c4e8ec",
"fa87c5cd9059dc443914cb124a0732e4d6c... | 1.585 |
chembl:1801488 | COc1ccc(-c2ccc3c(c2)C(=O)C(=O)N3Cc2ccccc2OC)cc1 | 9109f8a48d01104b4508563590222fa0f9245114846614f2b8e5e0beb6713e49 | [
"Cc1ccc2c(c1)C(=O)C(=O)N2",
"O=C1Nc2ccc(F)cc2C1=O",
"COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccc(C)cc4)ccc32)cc1",
"O=C1Nc2ccc(Cl)cc2C1=O",
"COc1ccc(CN2C(=O)/C(=C\\c3ccc(C(F)(F)F)cc3)c3cc(-c4ccc(OC)cc4)ccc32)cc1",
"COc1ccc(CN2C(=O)C(=O)c3c(-c4ccc(OC)cc4)cccc32)cc1",
"COc1ccc(CN2C(=O)C(=O)c3ccc(-c4ccc(OC)cc4)cc32)c... | [
"97a744cb5940b79956a6910f17b61b88615d0ed985e34754bdcfb5f08343f85c",
"f6b1d48c1cdc5d50696ad6d7d21f1c2645fe394000ec5c71ea7f962184ee5f60",
"7ebdb017871fdbee29b177bb780126f50c1e46df285b7c8f156a1be1e33b36fe",
"e6101de344a3cac7c0cc98ffe2e9eac89cf6b3e5ca8a2b34ebb949da80c4e8ec",
"fa87c5cd9059dc443914cb124a0732e4d6c... | 1.571333 |
chembl:1801488 | COc1ccc(-c2ccc3c(c2)C(=O)C(=O)N3Cc2ccccc2OC)cc1 | 9109f8a48d01104b4508563590222fa0f9245114846614f2b8e5e0beb6713e49 | [
"O=C1Nc2ccccc2C1=O",
"COc1ccc(Cn2c(O)c(N=O)c3cc(-c4ccc(OC)cc4)ccc32)cc1",
"COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccc(OC)c(OC)c4)ccc32)cc1",
"O=C1Nc2ccc(Br)cc2C1=O",
"COc1ccc(Cn2c(O)cc3cc(-c4ccc(OC)cc4)ccc32)cc1",
"COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccc(OC(C)C)cc4)ccc32)cc1",
"COc1ccc(CN2C(=O)C(F)(F)c3cc(-c4ccc(OC)cc4)... | [
"5518611e3076e1a5209c531d063d23cd36df581395ed72bcc8bf515b3f873196",
"c048a48684f447b7c7cdbf38eae6f30daa409c67f8fc19d29d202e29de024985",
"cb731fcf6345af364441c9254f47cd5950257cfbd0a1cc3a8437de573d943164",
"2338bccb34ceebc4708f442271a99b0f3d6eca56b3aef0f43d17be4705da81c4",
"404f1da9ee430e576f53cb872eaa3910eb1... | 1.571333 |
chembl:1801488 | COc1ccc(-c2ccc3c(c2)C(=O)C(=O)N3Cc2ccc(Cl)cc2)cc1 | ae25dbd474b35cbedceebb5497389ae190185778d63349f679654f95d051dd2c | [
"O=C1Nc2ccccc2C1=O",
"COc1ccc(Cn2c(O)c(N=O)c3cc(-c4ccc(OC)cc4)ccc32)cc1",
"COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccc(OC)c(OC)c4)ccc32)cc1",
"O=C1Nc2ccc(Br)cc2C1=O",
"COc1ccc(Cn2c(O)cc3cc(-c4ccc(OC)cc4)ccc32)cc1",
"COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccc(OC(C)C)cc4)ccc32)cc1",
"COc1ccc(CN2C(=O)C(F)(F)c3cc(-c4ccc(OC)cc4)... | [
"5518611e3076e1a5209c531d063d23cd36df581395ed72bcc8bf515b3f873196",
"c048a48684f447b7c7cdbf38eae6f30daa409c67f8fc19d29d202e29de024985",
"cb731fcf6345af364441c9254f47cd5950257cfbd0a1cc3a8437de573d943164",
"2338bccb34ceebc4708f442271a99b0f3d6eca56b3aef0f43d17be4705da81c4",
"404f1da9ee430e576f53cb872eaa3910eb1... | 1.561667 |
chembl:1801488 | COc1ccc(-c2ccc3c(c2)C(=O)C(=O)N3Cc2ccc(Cl)cc2)cc1 | ae25dbd474b35cbedceebb5497389ae190185778d63349f679654f95d051dd2c | [
"COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccncc4)ccc32)cc1",
"COc1ccc(CN2C(=O)C3(OCCO3)c3cc(-c4ccc(OC)cc4)ccc32)cc1",
"COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccccc4OC)ccc32)cc1",
"COc1ccc(-c2ccc3c(c2)C(=O)C(=O)N3c2ccc(OC)cc2)cc1",
"COc1ccc(CN2C(=O)/C(=C\\c3ccccc3)c3cc(-c4ccc(OC)cc4)ccc32)cc1",
"COc1ccc2c(c1)C(=O)C(=O)N2",
"C... | [
"9962fd6f7c70ea95458960df7d9e3f60e54ac931b9d8598965b9379cdf1701cb",
"20ad785f524a001eb45b3ace687e3601c878131a62e1f27fb7dbf284990240fa",
"aabe0eb965b5e933f141ef01bc7fee378fef1d39eee6e431df7cb24b5376bcf4",
"c285b904f8d4adad8afc74c354125bc2f04baf66f6e20f5206886dfa5539a159",
"886216776a89cadcf0fcd4242f034b8cb7f... | 1.561667 |
chembl:1801488 | COc1ccc(-c2ccc3c(c2)C(=O)C(=O)N3Cc2cccc(Cl)c2)cc1 | ff22e989e26db1d112960f7edca5bcffae570eeb8246386b2b759fc2aa21d8a2 | [
"COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccncc4)ccc32)cc1",
"COc1ccc(CN2C(=O)C3(OCCO3)c3cc(-c4ccc(OC)cc4)ccc32)cc1",
"COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccccc4OC)ccc32)cc1",
"COc1ccc(-c2ccc3c(c2)C(=O)C(=O)N3c2ccc(OC)cc2)cc1",
"COc1ccc(CN2C(=O)/C(=C\\c3ccccc3)c3cc(-c4ccc(OC)cc4)ccc32)cc1",
"COc1ccc2c(c1)C(=O)C(=O)N2",
"C... | [
"9962fd6f7c70ea95458960df7d9e3f60e54ac931b9d8598965b9379cdf1701cb",
"20ad785f524a001eb45b3ace687e3601c878131a62e1f27fb7dbf284990240fa",
"aabe0eb965b5e933f141ef01bc7fee378fef1d39eee6e431df7cb24b5376bcf4",
"c285b904f8d4adad8afc74c354125bc2f04baf66f6e20f5206886dfa5539a159",
"886216776a89cadcf0fcd4242f034b8cb7f... | 1.558333 |
chembl:1801488 | COc1ccc(-c2ccc3c(c2)C(=O)C(=O)N3Cc2cccc(Cl)c2)cc1 | ff22e989e26db1d112960f7edca5bcffae570eeb8246386b2b759fc2aa21d8a2 | [
"COc1ccc(CN2C(=O)/C(=C\\c3ccc(C(C)C)cc3)c3cc(-c4ccc(OC)cc4)ccc32)cc1",
"COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccc(F)c(Cl)c4)ccc32)cc1",
"COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccc(O)cc4)ccc32)cc1",
"CCC=Cc1ccc2[nH]c(O)c(O)c2c1",
"COc1ccc(CN2C(=O)C(C)(O)c3cc(-c4ccc(OC)cc4)ccc32)cc1",
"Cc1ccc2c(c1)C(=O)C(=O)N2",
"O=C1Nc2ccc... | [
"1d58312e01e6f598a39ea92b894982aef4a0265cb88e02aaaf4850a8fb6505d3",
"b93ae4854fa6a37bddc5d1ade66bf449bf0604f59f312c43a0e50aa833e55593",
"274bad82abd467b1c7ac433d739606ae037c7fdd90342fa7742e233eff8fa5e3",
"d62311babd26106395c51df3a7116b5c5085d0ee43a289a10c773c8f011c01f7",
"90388bcdeadc46688b50621eceaef1ac7eb... | 1.558333 |
chembl:1801488 | COc1ccc(-c2ccc3c(c2)C(=O)C(=O)N3Cc2ccc(C)cc2)cc1 | 4029969be580d9467735581e198b1905c8c3a5448d0caed5ee12d05d975634b8 | [
"COc1ccc(CN2C(=O)/C(=C\\c3ccc(C(C)C)cc3)c3cc(-c4ccc(OC)cc4)ccc32)cc1",
"COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccc(F)c(Cl)c4)ccc32)cc1",
"COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccc(O)cc4)ccc32)cc1",
"CCC=Cc1ccc2[nH]c(O)c(O)c2c1",
"COc1ccc(CN2C(=O)C(C)(O)c3cc(-c4ccc(OC)cc4)ccc32)cc1",
"Cc1ccc2c(c1)C(=O)C(=O)N2",
"O=C1Nc2ccc... | [
"1d58312e01e6f598a39ea92b894982aef4a0265cb88e02aaaf4850a8fb6505d3",
"b93ae4854fa6a37bddc5d1ade66bf449bf0604f59f312c43a0e50aa833e55593",
"274bad82abd467b1c7ac433d739606ae037c7fdd90342fa7742e233eff8fa5e3",
"d62311babd26106395c51df3a7116b5c5085d0ee43a289a10c773c8f011c01f7",
"90388bcdeadc46688b50621eceaef1ac7eb... | 1.557667 |
chembl:1801488 | COc1ccc(-c2ccc3c(c2)C(=O)C(=O)N3Cc2ccc(C)cc2)cc1 | 4029969be580d9467735581e198b1905c8c3a5448d0caed5ee12d05d975634b8 | [
"COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccc(C)cc4)ccc32)cc1",
"O=C1Nc2ccc(Cl)cc2C1=O",
"COc1ccc(CN2C(=O)/C(=C\\c3ccc(C(F)(F)F)cc3)c3cc(-c4ccc(OC)cc4)ccc32)cc1",
"COc1ccc(CN2C(=O)C(=O)c3c(-c4ccc(OC)cc4)cccc32)cc1",
"COc1ccc(CN2C(=O)C(=O)c3ccc(-c4ccc(OC)cc4)cc32)cc1",
"O=C1Nc2ccccc2C1=O",
"COc1ccc(Cn2c(O)c(N=O)c3cc... | [
"7ebdb017871fdbee29b177bb780126f50c1e46df285b7c8f156a1be1e33b36fe",
"e6101de344a3cac7c0cc98ffe2e9eac89cf6b3e5ca8a2b34ebb949da80c4e8ec",
"fa87c5cd9059dc443914cb124a0732e4d6cd889e2af559934d0df92c91d543ba",
"1486d5ee417d89c8005180d7e9a366e473858b9845c47a35aecc20684809711c",
"c1aed19ed4670b9363ea4f89904570e91ae... | 1.557667 |
chembl:1801488 | CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 | e52bf76887e001a7500c71cc7243bda87e9313846267a9700753c970e4425e4d | [
"COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccc(C)cc4)ccc32)cc1",
"O=C1Nc2ccc(Cl)cc2C1=O",
"COc1ccc(CN2C(=O)/C(=C\\c3ccc(C(F)(F)F)cc3)c3cc(-c4ccc(OC)cc4)ccc32)cc1",
"COc1ccc(CN2C(=O)C(=O)c3c(-c4ccc(OC)cc4)cccc32)cc1",
"COc1ccc(CN2C(=O)C(=O)c3ccc(-c4ccc(OC)cc4)cc32)cc1",
"O=C1Nc2ccccc2C1=O",
"COc1ccc(Cn2c(O)c(N=O)c3cc... | [
"7ebdb017871fdbee29b177bb780126f50c1e46df285b7c8f156a1be1e33b36fe",
"e6101de344a3cac7c0cc98ffe2e9eac89cf6b3e5ca8a2b34ebb949da80c4e8ec",
"fa87c5cd9059dc443914cb124a0732e4d6cd889e2af559934d0df92c91d543ba",
"1486d5ee417d89c8005180d7e9a366e473858b9845c47a35aecc20684809711c",
"c1aed19ed4670b9363ea4f89904570e91ae... | 1.556 |
chembl:1801488 | CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 | e52bf76887e001a7500c71cc7243bda87e9313846267a9700753c970e4425e4d | [
"COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccc(OC)c(OC)c4)ccc32)cc1",
"O=C1Nc2ccc(Br)cc2C1=O",
"COc1ccc(Cn2c(O)cc3cc(-c4ccc(OC)cc4)ccc32)cc1",
"COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccc(OC(C)C)cc4)ccc32)cc1",
"COc1ccc(CN2C(=O)C(F)(F)c3cc(-c4ccc(OC)cc4)ccc32)cc1",
"COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccncc4)ccc32)cc1",
"COc1ccc(CN2C... | [
"cb731fcf6345af364441c9254f47cd5950257cfbd0a1cc3a8437de573d943164",
"2338bccb34ceebc4708f442271a99b0f3d6eca56b3aef0f43d17be4705da81c4",
"404f1da9ee430e576f53cb872eaa3910eb16a5d65055e950ca34f5e0c991d266",
"c4990598cc291b556fff63f69ade724ce17fa523a39c2b6b813e49927f6d1a26",
"16076c7e9c9579ef55f00066ad292b022ba... | 1.556 |
chembl:1801488 | COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccc(Cl)cc4)ccc32)cc1 | 33ad19b1ca515fdf2a07ad33a446e8eefc06b90cc462bb477bc4577797df4f7d | [
"COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccc(OC)c(OC)c4)ccc32)cc1",
"O=C1Nc2ccc(Br)cc2C1=O",
"COc1ccc(Cn2c(O)cc3cc(-c4ccc(OC)cc4)ccc32)cc1",
"COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccc(OC(C)C)cc4)ccc32)cc1",
"COc1ccc(CN2C(=O)C(F)(F)c3cc(-c4ccc(OC)cc4)ccc32)cc1",
"COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccncc4)ccc32)cc1",
"COc1ccc(CN2C... | [
"cb731fcf6345af364441c9254f47cd5950257cfbd0a1cc3a8437de573d943164",
"2338bccb34ceebc4708f442271a99b0f3d6eca56b3aef0f43d17be4705da81c4",
"404f1da9ee430e576f53cb872eaa3910eb16a5d65055e950ca34f5e0c991d266",
"c4990598cc291b556fff63f69ade724ce17fa523a39c2b6b813e49927f6d1a26",
"16076c7e9c9579ef55f00066ad292b022ba... | 1.555667 |
chembl:1801488 | COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccc(Cl)cc4)ccc32)cc1 | 33ad19b1ca515fdf2a07ad33a446e8eefc06b90cc462bb477bc4577797df4f7d | [
"COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccccc4OC)ccc32)cc1",
"COc1ccc(-c2ccc3c(c2)C(=O)C(=O)N3c2ccc(OC)cc2)cc1",
"COc1ccc(CN2C(=O)/C(=C\\c3ccccc3)c3cc(-c4ccc(OC)cc4)ccc32)cc1",
"COc1ccc2c(c1)C(=O)C(=O)N2",
"COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccc5ccccc5c4)ccc32)cc1",
"COc1ccc(CN2C(=O)/C(=C\\c3ccc(C(C)C)cc3)c3cc(-c4ccc(OC)... | [
"aabe0eb965b5e933f141ef01bc7fee378fef1d39eee6e431df7cb24b5376bcf4",
"c285b904f8d4adad8afc74c354125bc2f04baf66f6e20f5206886dfa5539a159",
"886216776a89cadcf0fcd4242f034b8cb7f1d6af9d2b0a74859f2df16f7baa4c",
"7e307bb8d9b03f359cd4cb452d85fc01b5b2667270538bba83ee5cb9c72088df",
"17bc81a97c03faef2ac10d6094abd0ad369... | 1.555667 |
chembl:1801488 | COc1ccc(-c2ccc3c(c2)C(=O)C(=O)N3Cc2ccc3ccccc3c2)cc1 | 2c4256ce9b7c0482e5ab5b6200f77697c6c388231ace64a09751736231da18b1 | [
"COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccccc4OC)ccc32)cc1",
"COc1ccc(-c2ccc3c(c2)C(=O)C(=O)N3c2ccc(OC)cc2)cc1",
"COc1ccc(CN2C(=O)/C(=C\\c3ccccc3)c3cc(-c4ccc(OC)cc4)ccc32)cc1",
"COc1ccc2c(c1)C(=O)C(=O)N2",
"COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccc5ccccc5c4)ccc32)cc1",
"COc1ccc(CN2C(=O)/C(=C\\c3ccc(C(C)C)cc3)c3cc(-c4ccc(OC)... | [
"aabe0eb965b5e933f141ef01bc7fee378fef1d39eee6e431df7cb24b5376bcf4",
"c285b904f8d4adad8afc74c354125bc2f04baf66f6e20f5206886dfa5539a159",
"886216776a89cadcf0fcd4242f034b8cb7f1d6af9d2b0a74859f2df16f7baa4c",
"7e307bb8d9b03f359cd4cb452d85fc01b5b2667270538bba83ee5cb9c72088df",
"17bc81a97c03faef2ac10d6094abd0ad369... | 1.555667 |
chembl:1801488 | COc1ccc(-c2ccc3c(c2)C(=O)C(=O)N3Cc2ccc3ccccc3c2)cc1 | 2c4256ce9b7c0482e5ab5b6200f77697c6c388231ace64a09751736231da18b1 | [
"COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccc(O)cc4)ccc32)cc1",
"CCC=Cc1ccc2[nH]c(O)c(O)c2c1",
"COc1ccc(CN2C(=O)C(C)(O)c3cc(-c4ccc(OC)cc4)ccc32)cc1",
"Cc1ccc2c(c1)C(=O)C(=O)N2",
"O=C1Nc2ccc(F)cc2C1=O",
"COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccc(C)cc4)ccc32)cc1",
"O=C1Nc2ccc(Cl)cc2C1=O"
] | [
"274bad82abd467b1c7ac433d739606ae037c7fdd90342fa7742e233eff8fa5e3",
"d62311babd26106395c51df3a7116b5c5085d0ee43a289a10c773c8f011c01f7",
"90388bcdeadc46688b50621eceaef1ac7ebf817067142975d956629fa4c1195c",
"97a744cb5940b79956a6910f17b61b88615d0ed985e34754bdcfb5f08343f85c",
"f6b1d48c1cdc5d50696ad6d7d21f1c2645f... | 1.555667 |
chembl:1801488 | COc1ccc(-c2ccc3c(c2)C(=O)C(=O)N3Cc2ccc(C(F)(F)F)cc2)cc1 | 78c7cb20b36e910a180c2cf2dbf72a406a219e0bc55e14e426a6beaca65ed691 | [
"COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccc(O)cc4)ccc32)cc1",
"CCC=Cc1ccc2[nH]c(O)c(O)c2c1",
"COc1ccc(CN2C(=O)C(C)(O)c3cc(-c4ccc(OC)cc4)ccc32)cc1",
"Cc1ccc2c(c1)C(=O)C(=O)N2",
"O=C1Nc2ccc(F)cc2C1=O",
"COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccc(C)cc4)ccc32)cc1",
"O=C1Nc2ccc(Cl)cc2C1=O"
] | [
"274bad82abd467b1c7ac433d739606ae037c7fdd90342fa7742e233eff8fa5e3",
"d62311babd26106395c51df3a7116b5c5085d0ee43a289a10c773c8f011c01f7",
"90388bcdeadc46688b50621eceaef1ac7ebf817067142975d956629fa4c1195c",
"97a744cb5940b79956a6910f17b61b88615d0ed985e34754bdcfb5f08343f85c",
"f6b1d48c1cdc5d50696ad6d7d21f1c2645f... | 1.555667 |
chembl:1801488 | COc1ccc(-c2ccc3c(c2)C(=O)C(=O)N3Cc2ccc(C(F)(F)F)cc2)cc1 | 78c7cb20b36e910a180c2cf2dbf72a406a219e0bc55e14e426a6beaca65ed691 | [
"COc1ccc(CN2C(=O)/C(=C\\c3ccc(C(F)(F)F)cc3)c3cc(-c4ccc(OC)cc4)ccc32)cc1",
"COc1ccc(CN2C(=O)C(=O)c3c(-c4ccc(OC)cc4)cccc32)cc1",
"COc1ccc(CN2C(=O)C(=O)c3ccc(-c4ccc(OC)cc4)cc32)cc1",
"O=C1Nc2ccccc2C1=O",
"COc1ccc(Cn2c(O)c(N=O)c3cc(-c4ccc(OC)cc4)ccc32)cc1",
"COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccc(OC)c(OC)c4)ccc32)c... | [
"fa87c5cd9059dc443914cb124a0732e4d6cd889e2af559934d0df92c91d543ba",
"1486d5ee417d89c8005180d7e9a366e473858b9845c47a35aecc20684809711c",
"c1aed19ed4670b9363ea4f89904570e91ae2a6abea98f7d9fc410893573e62a4",
"5518611e3076e1a5209c531d063d23cd36df581395ed72bcc8bf515b3f873196",
"c048a48684f447b7c7cdbf38eae6f30daa4... | 1.555667 |
chembl:1801488 | COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccc(OC(F)(F)F)cc4)ccc32)cc1 | 90149208dea098bf80e3100ec697d18e49670e67555a5528e423b6ac3754845f | [
"COc1ccc(CN2C(=O)/C(=C\\c3ccc(C(F)(F)F)cc3)c3cc(-c4ccc(OC)cc4)ccc32)cc1",
"COc1ccc(CN2C(=O)C(=O)c3c(-c4ccc(OC)cc4)cccc32)cc1",
"COc1ccc(CN2C(=O)C(=O)c3ccc(-c4ccc(OC)cc4)cc32)cc1",
"O=C1Nc2ccccc2C1=O",
"COc1ccc(Cn2c(O)c(N=O)c3cc(-c4ccc(OC)cc4)ccc32)cc1",
"COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccc(OC)c(OC)c4)ccc32)c... | [
"fa87c5cd9059dc443914cb124a0732e4d6cd889e2af559934d0df92c91d543ba",
"1486d5ee417d89c8005180d7e9a366e473858b9845c47a35aecc20684809711c",
"c1aed19ed4670b9363ea4f89904570e91ae2a6abea98f7d9fc410893573e62a4",
"5518611e3076e1a5209c531d063d23cd36df581395ed72bcc8bf515b3f873196",
"c048a48684f447b7c7cdbf38eae6f30daa4... | 1.554667 |
chembl:1801488 | COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccc(OC(F)(F)F)cc4)ccc32)cc1 | 90149208dea098bf80e3100ec697d18e49670e67555a5528e423b6ac3754845f | [
"COc1ccc(Cn2c(O)cc3cc(-c4ccc(OC)cc4)ccc32)cc1",
"COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccc(OC(C)C)cc4)ccc32)cc1",
"COc1ccc(CN2C(=O)C(F)(F)c3cc(-c4ccc(OC)cc4)ccc32)cc1",
"COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccncc4)ccc32)cc1",
"COc1ccc(CN2C(=O)C3(OCCO3)c3cc(-c4ccc(OC)cc4)ccc32)cc1",
"COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccccc4OC)c... | [
"404f1da9ee430e576f53cb872eaa3910eb16a5d65055e950ca34f5e0c991d266",
"c4990598cc291b556fff63f69ade724ce17fa523a39c2b6b813e49927f6d1a26",
"16076c7e9c9579ef55f00066ad292b022ba0be00eefcdb5d0f3a773a26df37a3",
"9962fd6f7c70ea95458960df7d9e3f60e54ac931b9d8598965b9379cdf1701cb",
"20ad785f524a001eb45b3ace687e3601c87... | 1.554667 |
chembl:1801488 | COc1ccc(-c2ccc3c(c2)C(=O)C(=O)N3Cc2cc(C)cc(C)c2)cc1 | 145f11d20ea9cd807aca3d62f98204ed1b1a56f2cead892fa82dcaa2f756c744 | [
"COc1ccc(Cn2c(O)cc3cc(-c4ccc(OC)cc4)ccc32)cc1",
"COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccc(OC(C)C)cc4)ccc32)cc1",
"COc1ccc(CN2C(=O)C(F)(F)c3cc(-c4ccc(OC)cc4)ccc32)cc1",
"COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccncc4)ccc32)cc1",
"COc1ccc(CN2C(=O)C3(OCCO3)c3cc(-c4ccc(OC)cc4)ccc32)cc1",
"COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccccc4OC)c... | [
"404f1da9ee430e576f53cb872eaa3910eb16a5d65055e950ca34f5e0c991d266",
"c4990598cc291b556fff63f69ade724ce17fa523a39c2b6b813e49927f6d1a26",
"16076c7e9c9579ef55f00066ad292b022ba0be00eefcdb5d0f3a773a26df37a3",
"9962fd6f7c70ea95458960df7d9e3f60e54ac931b9d8598965b9379cdf1701cb",
"20ad785f524a001eb45b3ace687e3601c87... | 1.554667 |
chembl:1801488 | COc1ccc(-c2ccc3c(c2)C(=O)C(=O)N3Cc2cc(C)cc(C)c2)cc1 | 145f11d20ea9cd807aca3d62f98204ed1b1a56f2cead892fa82dcaa2f756c744 | [
"COc1ccc(CN2C(=O)/C(=C\\c3ccccc3)c3cc(-c4ccc(OC)cc4)ccc32)cc1",
"COc1ccc2c(c1)C(=O)C(=O)N2",
"COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccc5ccccc5c4)ccc32)cc1",
"COc1ccc(CN2C(=O)/C(=C\\c3ccc(C(C)C)cc3)c3cc(-c4ccc(OC)cc4)ccc32)cc1",
"COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccc(F)c(Cl)c4)ccc32)cc1",
"COc1ccc(CN2C(=O)C(=O)c3cc(-c4c... | [
"886216776a89cadcf0fcd4242f034b8cb7f1d6af9d2b0a74859f2df16f7baa4c",
"7e307bb8d9b03f359cd4cb452d85fc01b5b2667270538bba83ee5cb9c72088df",
"17bc81a97c03faef2ac10d6094abd0ad3690030e112c016692f830438668fc7a",
"1d58312e01e6f598a39ea92b894982aef4a0265cb88e02aaaf4850a8fb6505d3",
"b93ae4854fa6a37bddc5d1ade66bf449bf0... | 1.554667 |
chembl:1801488 | COc1ccc(-c2ccc3c(c2)C(=O)C(=O)N3Cc2ccc3c(c2)OCO3)cc1 | 9de7059cc64bc3015fd0c4be0eebe56b636a628efcfd834b2731dc79a4933f68 | [
"COc1ccc(CN2C(=O)/C(=C\\c3ccccc3)c3cc(-c4ccc(OC)cc4)ccc32)cc1",
"COc1ccc2c(c1)C(=O)C(=O)N2",
"COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccc5ccccc5c4)ccc32)cc1",
"COc1ccc(CN2C(=O)/C(=C\\c3ccc(C(C)C)cc3)c3cc(-c4ccc(OC)cc4)ccc32)cc1",
"COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccc(F)c(Cl)c4)ccc32)cc1",
"COc1ccc(CN2C(=O)C(=O)c3cc(-c4c... | [
"886216776a89cadcf0fcd4242f034b8cb7f1d6af9d2b0a74859f2df16f7baa4c",
"7e307bb8d9b03f359cd4cb452d85fc01b5b2667270538bba83ee5cb9c72088df",
"17bc81a97c03faef2ac10d6094abd0ad3690030e112c016692f830438668fc7a",
"1d58312e01e6f598a39ea92b894982aef4a0265cb88e02aaaf4850a8fb6505d3",
"b93ae4854fa6a37bddc5d1ade66bf449bf0... | 1.553667 |
chembl:1801488 | COc1ccc(-c2ccc3c(c2)C(=O)C(=O)N3Cc2ccc3c(c2)OCO3)cc1 | 9de7059cc64bc3015fd0c4be0eebe56b636a628efcfd834b2731dc79a4933f68 | [
"COc1ccc(CN2C(=O)C(C)(O)c3cc(-c4ccc(OC)cc4)ccc32)cc1",
"Cc1ccc2c(c1)C(=O)C(=O)N2",
"O=C1Nc2ccc(F)cc2C1=O",
"COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccc(C)cc4)ccc32)cc1",
"O=C1Nc2ccc(Cl)cc2C1=O",
"COc1ccc(CN2C(=O)/C(=C\\c3ccc(C(F)(F)F)cc3)c3cc(-c4ccc(OC)cc4)ccc32)cc1",
"COc1ccc(CN2C(=O)C(=O)c3c(-c4ccc(OC)cc4)cccc32... | [
"90388bcdeadc46688b50621eceaef1ac7ebf817067142975d956629fa4c1195c",
"97a744cb5940b79956a6910f17b61b88615d0ed985e34754bdcfb5f08343f85c",
"f6b1d48c1cdc5d50696ad6d7d21f1c2645fe394000ec5c71ea7f962184ee5f60",
"7ebdb017871fdbee29b177bb780126f50c1e46df285b7c8f156a1be1e33b36fe",
"e6101de344a3cac7c0cc98ffe2e9eac89cf... | 1.553667 |
chembl:1801488 | COc1ccc(-c2ccc3c(c2)C(=O)C(=O)N3Cc2ccccc2Cl)cc1 | 5d1f950055f3faa74be0b3dc3f7c08035befb91628556b6bdc5c68a9fdc277fb | [
"COc1ccc(CN2C(=O)C(C)(O)c3cc(-c4ccc(OC)cc4)ccc32)cc1",
"Cc1ccc2c(c1)C(=O)C(=O)N2",
"O=C1Nc2ccc(F)cc2C1=O",
"COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccc(C)cc4)ccc32)cc1",
"O=C1Nc2ccc(Cl)cc2C1=O",
"COc1ccc(CN2C(=O)/C(=C\\c3ccc(C(F)(F)F)cc3)c3cc(-c4ccc(OC)cc4)ccc32)cc1",
"COc1ccc(CN2C(=O)C(=O)c3c(-c4ccc(OC)cc4)cccc32... | [
"90388bcdeadc46688b50621eceaef1ac7ebf817067142975d956629fa4c1195c",
"97a744cb5940b79956a6910f17b61b88615d0ed985e34754bdcfb5f08343f85c",
"f6b1d48c1cdc5d50696ad6d7d21f1c2645fe394000ec5c71ea7f962184ee5f60",
"7ebdb017871fdbee29b177bb780126f50c1e46df285b7c8f156a1be1e33b36fe",
"e6101de344a3cac7c0cc98ffe2e9eac89cf... | 1.549 |
chembl:1801488 | COc1ccc(-c2ccc3c(c2)C(=O)C(=O)N3Cc2ccccc2Cl)cc1 | 5d1f950055f3faa74be0b3dc3f7c08035befb91628556b6bdc5c68a9fdc277fb | [
"COc1ccc(CN2C(=O)C(=O)c3ccc(-c4ccc(OC)cc4)cc32)cc1",
"O=C1Nc2ccccc2C1=O",
"COc1ccc(Cn2c(O)c(N=O)c3cc(-c4ccc(OC)cc4)ccc32)cc1",
"COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccc(OC)c(OC)c4)ccc32)cc1",
"O=C1Nc2ccc(Br)cc2C1=O",
"COc1ccc(Cn2c(O)cc3cc(-c4ccc(OC)cc4)ccc32)cc1",
"COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccc(OC(C)C)cc4)cc... | [
"c1aed19ed4670b9363ea4f89904570e91ae2a6abea98f7d9fc410893573e62a4",
"5518611e3076e1a5209c531d063d23cd36df581395ed72bcc8bf515b3f873196",
"c048a48684f447b7c7cdbf38eae6f30daa409c67f8fc19d29d202e29de024985",
"cb731fcf6345af364441c9254f47cd5950257cfbd0a1cc3a8437de573d943164",
"2338bccb34ceebc4708f442271a99b0f3d6... | 1.549 |
chembl:1801488 | COc1ccc(-c2ccc3c(c2)C(=O)C(=O)N3Cc2cccc(OC)c2)cc1 | 75a9d76a4220cb92a000fd6519aefebbdf7d1939ba84f6525da34fdbc9654d91 | [
"COc1ccc(CN2C(=O)C(=O)c3ccc(-c4ccc(OC)cc4)cc32)cc1",
"O=C1Nc2ccccc2C1=O",
"COc1ccc(Cn2c(O)c(N=O)c3cc(-c4ccc(OC)cc4)ccc32)cc1",
"COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccc(OC)c(OC)c4)ccc32)cc1",
"O=C1Nc2ccc(Br)cc2C1=O",
"COc1ccc(Cn2c(O)cc3cc(-c4ccc(OC)cc4)ccc32)cc1",
"COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccc(OC(C)C)cc4)cc... | [
"c1aed19ed4670b9363ea4f89904570e91ae2a6abea98f7d9fc410893573e62a4",
"5518611e3076e1a5209c531d063d23cd36df581395ed72bcc8bf515b3f873196",
"c048a48684f447b7c7cdbf38eae6f30daa409c67f8fc19d29d202e29de024985",
"cb731fcf6345af364441c9254f47cd5950257cfbd0a1cc3a8437de573d943164",
"2338bccb34ceebc4708f442271a99b0f3d6... | 1.547 |
chembl:1801488 | COc1ccc(-c2ccc3c(c2)C(=O)C(=O)N3Cc2cccc(OC)c2)cc1 | 75a9d76a4220cb92a000fd6519aefebbdf7d1939ba84f6525da34fdbc9654d91 | [
"COc1ccc(CN2C(=O)C(F)(F)c3cc(-c4ccc(OC)cc4)ccc32)cc1",
"COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccncc4)ccc32)cc1",
"COc1ccc(CN2C(=O)C3(OCCO3)c3cc(-c4ccc(OC)cc4)ccc32)cc1",
"COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccccc4OC)ccc32)cc1",
"COc1ccc(-c2ccc3c(c2)C(=O)C(=O)N3c2ccc(OC)cc2)cc1",
"COc1ccc(CN2C(=O)/C(=C\\c3ccccc3)c3cc(-c4c... | [
"16076c7e9c9579ef55f00066ad292b022ba0be00eefcdb5d0f3a773a26df37a3",
"9962fd6f7c70ea95458960df7d9e3f60e54ac931b9d8598965b9379cdf1701cb",
"20ad785f524a001eb45b3ace687e3601c878131a62e1f27fb7dbf284990240fa",
"aabe0eb965b5e933f141ef01bc7fee378fef1d39eee6e431df7cb24b5376bcf4",
"c285b904f8d4adad8afc74c354125bc2f04... | 1.547 |
chembl:1801488 | COc1ccc(-c2ccc3c(c2)C(=O)C(=O)N3CCOc2ccccc2)cc1 | 4720bb5f81f36517cd9fc7eeaa636bd1d5b4a8f04a4a8992073648cb5bfd26c6 | [
"COc1ccc(CN2C(=O)C(F)(F)c3cc(-c4ccc(OC)cc4)ccc32)cc1",
"COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccncc4)ccc32)cc1",
"COc1ccc(CN2C(=O)C3(OCCO3)c3cc(-c4ccc(OC)cc4)ccc32)cc1",
"COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccccc4OC)ccc32)cc1",
"COc1ccc(-c2ccc3c(c2)C(=O)C(=O)N3c2ccc(OC)cc2)cc1",
"COc1ccc(CN2C(=O)/C(=C\\c3ccccc3)c3cc(-c4c... | [
"16076c7e9c9579ef55f00066ad292b022ba0be00eefcdb5d0f3a773a26df37a3",
"9962fd6f7c70ea95458960df7d9e3f60e54ac931b9d8598965b9379cdf1701cb",
"20ad785f524a001eb45b3ace687e3601c878131a62e1f27fb7dbf284990240fa",
"aabe0eb965b5e933f141ef01bc7fee378fef1d39eee6e431df7cb24b5376bcf4",
"c285b904f8d4adad8afc74c354125bc2f04... | 1.547 |
chembl:1801488 | COc1ccc(-c2ccc3c(c2)C(=O)C(=O)N3CCOc2ccccc2)cc1 | 4720bb5f81f36517cd9fc7eeaa636bd1d5b4a8f04a4a8992073648cb5bfd26c6 | [
"COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccc5ccccc5c4)ccc32)cc1",
"COc1ccc(CN2C(=O)/C(=C\\c3ccc(C(C)C)cc3)c3cc(-c4ccc(OC)cc4)ccc32)cc1",
"COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccc(F)c(Cl)c4)ccc32)cc1",
"COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccc(O)cc4)ccc32)cc1",
"CCC=Cc1ccc2[nH]c(O)c(O)c2c1",
"COc1ccc(CN2C(=O)C(C)(O)c3cc(-c4ccc(OC)cc... | [
"17bc81a97c03faef2ac10d6094abd0ad3690030e112c016692f830438668fc7a",
"1d58312e01e6f598a39ea92b894982aef4a0265cb88e02aaaf4850a8fb6505d3",
"b93ae4854fa6a37bddc5d1ade66bf449bf0604f59f312c43a0e50aa833e55593",
"274bad82abd467b1c7ac433d739606ae037c7fdd90342fa7742e233eff8fa5e3",
"d62311babd26106395c51df3a7116b5c508... | 1.547 |
chembl:1801488 | COc1ccc(Cn2c(O)c(O)c3cc(-c4ccc(OC)cc4)ccc32)cc1 | 22be12a07e70dfc844f923f93ecc60235a06514fc3c7c7700cb06b309ab55667 | [
"COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccc5ccccc5c4)ccc32)cc1",
"COc1ccc(CN2C(=O)/C(=C\\c3ccc(C(C)C)cc3)c3cc(-c4ccc(OC)cc4)ccc32)cc1",
"COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccc(F)c(Cl)c4)ccc32)cc1",
"COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccc(O)cc4)ccc32)cc1",
"CCC=Cc1ccc2[nH]c(O)c(O)c2c1",
"COc1ccc(CN2C(=O)C(C)(O)c3cc(-c4ccc(OC)cc... | [
"17bc81a97c03faef2ac10d6094abd0ad3690030e112c016692f830438668fc7a",
"1d58312e01e6f598a39ea92b894982aef4a0265cb88e02aaaf4850a8fb6505d3",
"b93ae4854fa6a37bddc5d1ade66bf449bf0604f59f312c43a0e50aa833e55593",
"274bad82abd467b1c7ac433d739606ae037c7fdd90342fa7742e233eff8fa5e3",
"d62311babd26106395c51df3a7116b5c508... | 1.547 |
chembl:1801488 | COc1ccc(Cn2c(O)c(O)c3cc(-c4ccc(OC)cc4)ccc32)cc1 | 22be12a07e70dfc844f923f93ecc60235a06514fc3c7c7700cb06b309ab55667 | [
"O=C1Nc2ccc(F)cc2C1=O",
"COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccc(C)cc4)ccc32)cc1",
"O=C1Nc2ccc(Cl)cc2C1=O",
"COc1ccc(CN2C(=O)/C(=C\\c3ccc(C(F)(F)F)cc3)c3cc(-c4ccc(OC)cc4)ccc32)cc1",
"COc1ccc(CN2C(=O)C(=O)c3c(-c4ccc(OC)cc4)cccc32)cc1",
"COc1ccc(CN2C(=O)C(=O)c3ccc(-c4ccc(OC)cc4)cc32)cc1",
"O=C1Nc2ccccc2C1=O"
] | [
"f6b1d48c1cdc5d50696ad6d7d21f1c2645fe394000ec5c71ea7f962184ee5f60",
"7ebdb017871fdbee29b177bb780126f50c1e46df285b7c8f156a1be1e33b36fe",
"e6101de344a3cac7c0cc98ffe2e9eac89cf6b3e5ca8a2b34ebb949da80c4e8ec",
"fa87c5cd9059dc443914cb124a0732e4d6cd889e2af559934d0df92c91d543ba",
"1486d5ee417d89c8005180d7e9a366e4738... | 1.547 |
chembl:1801488 | COc1ccc(-c2ccc3c(c2)C(=O)C(=O)N3Cc2ccc(Br)cc2)cc1 | 04acf9c13a224c54c0d3490656725bf20eda06490389631dc2e758e6c7fff575 | [
"O=C1Nc2ccc(F)cc2C1=O",
"COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccc(C)cc4)ccc32)cc1",
"O=C1Nc2ccc(Cl)cc2C1=O",
"COc1ccc(CN2C(=O)/C(=C\\c3ccc(C(F)(F)F)cc3)c3cc(-c4ccc(OC)cc4)ccc32)cc1",
"COc1ccc(CN2C(=O)C(=O)c3c(-c4ccc(OC)cc4)cccc32)cc1",
"COc1ccc(CN2C(=O)C(=O)c3ccc(-c4ccc(OC)cc4)cc32)cc1",
"O=C1Nc2ccccc2C1=O"
] | [
"f6b1d48c1cdc5d50696ad6d7d21f1c2645fe394000ec5c71ea7f962184ee5f60",
"7ebdb017871fdbee29b177bb780126f50c1e46df285b7c8f156a1be1e33b36fe",
"e6101de344a3cac7c0cc98ffe2e9eac89cf6b3e5ca8a2b34ebb949da80c4e8ec",
"fa87c5cd9059dc443914cb124a0732e4d6cd889e2af559934d0df92c91d543ba",
"1486d5ee417d89c8005180d7e9a366e4738... | 1.547 |
chembl:1801488 | COc1ccc(-c2ccc3c(c2)C(=O)C(=O)N3Cc2ccc(Br)cc2)cc1 | 04acf9c13a224c54c0d3490656725bf20eda06490389631dc2e758e6c7fff575 | [
"COc1ccc(Cn2c(O)c(N=O)c3cc(-c4ccc(OC)cc4)ccc32)cc1",
"COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccc(OC)c(OC)c4)ccc32)cc1",
"O=C1Nc2ccc(Br)cc2C1=O",
"COc1ccc(Cn2c(O)cc3cc(-c4ccc(OC)cc4)ccc32)cc1",
"COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccc(OC(C)C)cc4)ccc32)cc1",
"COc1ccc(CN2C(=O)C(F)(F)c3cc(-c4ccc(OC)cc4)ccc32)cc1",
"COc1ccc(... | [
"c048a48684f447b7c7cdbf38eae6f30daa409c67f8fc19d29d202e29de024985",
"cb731fcf6345af364441c9254f47cd5950257cfbd0a1cc3a8437de573d943164",
"2338bccb34ceebc4708f442271a99b0f3d6eca56b3aef0f43d17be4705da81c4",
"404f1da9ee430e576f53cb872eaa3910eb16a5d65055e950ca34f5e0c991d266",
"c4990598cc291b556fff63f69ade724ce17... | 1.547 |
chembl:1801488 | COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccc(C(F)(F)F)cc4)ccc32)cc1 | 11e4933bdb45a79a17e4ae6559ef5901b7686fcd92f1bd63670aea88850394f2 | [
"COc1ccc(Cn2c(O)c(N=O)c3cc(-c4ccc(OC)cc4)ccc32)cc1",
"COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccc(OC)c(OC)c4)ccc32)cc1",
"O=C1Nc2ccc(Br)cc2C1=O",
"COc1ccc(Cn2c(O)cc3cc(-c4ccc(OC)cc4)ccc32)cc1",
"COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccc(OC(C)C)cc4)ccc32)cc1",
"COc1ccc(CN2C(=O)C(F)(F)c3cc(-c4ccc(OC)cc4)ccc32)cc1",
"COc1ccc(... | [
"c048a48684f447b7c7cdbf38eae6f30daa409c67f8fc19d29d202e29de024985",
"cb731fcf6345af364441c9254f47cd5950257cfbd0a1cc3a8437de573d943164",
"2338bccb34ceebc4708f442271a99b0f3d6eca56b3aef0f43d17be4705da81c4",
"404f1da9ee430e576f53cb872eaa3910eb16a5d65055e950ca34f5e0c991d266",
"c4990598cc291b556fff63f69ade724ce17... | 1.544667 |
chembl:1801488 | COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccc(C(F)(F)F)cc4)ccc32)cc1 | 11e4933bdb45a79a17e4ae6559ef5901b7686fcd92f1bd63670aea88850394f2 | [
"COc1ccc(CN2C(=O)C3(OCCO3)c3cc(-c4ccc(OC)cc4)ccc32)cc1",
"COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccccc4OC)ccc32)cc1",
"COc1ccc(-c2ccc3c(c2)C(=O)C(=O)N3c2ccc(OC)cc2)cc1",
"COc1ccc(CN2C(=O)/C(=C\\c3ccccc3)c3cc(-c4ccc(OC)cc4)ccc32)cc1",
"COc1ccc2c(c1)C(=O)C(=O)N2",
"COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccc5ccccc5c4)ccc32)cc1"... | [
"20ad785f524a001eb45b3ace687e3601c878131a62e1f27fb7dbf284990240fa",
"aabe0eb965b5e933f141ef01bc7fee378fef1d39eee6e431df7cb24b5376bcf4",
"c285b904f8d4adad8afc74c354125bc2f04baf66f6e20f5206886dfa5539a159",
"886216776a89cadcf0fcd4242f034b8cb7f1d6af9d2b0a74859f2df16f7baa4c",
"7e307bb8d9b03f359cd4cb452d85fc01b5b... | 1.544667 |
chembl:1801488 | COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccc(C#N)cc4)ccc32)cc1 | 2565d3565fbef39c6ec3e7060c216666ec959f60ef9053c84e7cc53405f23064 | [
"COc1ccc(CN2C(=O)C3(OCCO3)c3cc(-c4ccc(OC)cc4)ccc32)cc1",
"COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccccc4OC)ccc32)cc1",
"COc1ccc(-c2ccc3c(c2)C(=O)C(=O)N3c2ccc(OC)cc2)cc1",
"COc1ccc(CN2C(=O)/C(=C\\c3ccccc3)c3cc(-c4ccc(OC)cc4)ccc32)cc1",
"COc1ccc2c(c1)C(=O)C(=O)N2",
"COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccc5ccccc5c4)ccc32)cc1"... | [
"20ad785f524a001eb45b3ace687e3601c878131a62e1f27fb7dbf284990240fa",
"aabe0eb965b5e933f141ef01bc7fee378fef1d39eee6e431df7cb24b5376bcf4",
"c285b904f8d4adad8afc74c354125bc2f04baf66f6e20f5206886dfa5539a159",
"886216776a89cadcf0fcd4242f034b8cb7f1d6af9d2b0a74859f2df16f7baa4c",
"7e307bb8d9b03f359cd4cb452d85fc01b5b... | 1.543333 |
chembl:1801488 | COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccc(C#N)cc4)ccc32)cc1 | 2565d3565fbef39c6ec3e7060c216666ec959f60ef9053c84e7cc53405f23064 | [
"COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccc(F)c(Cl)c4)ccc32)cc1",
"COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccc(O)cc4)ccc32)cc1",
"CCC=Cc1ccc2[nH]c(O)c(O)c2c1",
"COc1ccc(CN2C(=O)C(C)(O)c3cc(-c4ccc(OC)cc4)ccc32)cc1",
"Cc1ccc2c(c1)C(=O)C(=O)N2",
"O=C1Nc2ccc(F)cc2C1=O",
"COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccc(C)cc4)ccc32)cc1"
] | [
"b93ae4854fa6a37bddc5d1ade66bf449bf0604f59f312c43a0e50aa833e55593",
"274bad82abd467b1c7ac433d739606ae037c7fdd90342fa7742e233eff8fa5e3",
"d62311babd26106395c51df3a7116b5c5085d0ee43a289a10c773c8f011c01f7",
"90388bcdeadc46688b50621eceaef1ac7ebf817067142975d956629fa4c1195c",
"97a744cb5940b79956a6910f17b61b88615... | 1.543333 |
chembl:1801488 | COc1ccc(-c2ccc3c(c2)C(=O)C(=O)N3)cc1 | 91a62b6a98a191c12e5f991b65b457abda18cff2d6e537164ac99f805461c03e | [
"COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccc(F)c(Cl)c4)ccc32)cc1",
"COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccc(O)cc4)ccc32)cc1",
"CCC=Cc1ccc2[nH]c(O)c(O)c2c1",
"COc1ccc(CN2C(=O)C(C)(O)c3cc(-c4ccc(OC)cc4)ccc32)cc1",
"Cc1ccc2c(c1)C(=O)C(=O)N2",
"O=C1Nc2ccc(F)cc2C1=O",
"COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccc(C)cc4)ccc32)cc1"
] | [
"b93ae4854fa6a37bddc5d1ade66bf449bf0604f59f312c43a0e50aa833e55593",
"274bad82abd467b1c7ac433d739606ae037c7fdd90342fa7742e233eff8fa5e3",
"d62311babd26106395c51df3a7116b5c5085d0ee43a289a10c773c8f011c01f7",
"90388bcdeadc46688b50621eceaef1ac7ebf817067142975d956629fa4c1195c",
"97a744cb5940b79956a6910f17b61b88615... | 1.542333 |
chembl:1801488 | COc1ccc(-c2ccc3c(c2)C(=O)C(=O)N3)cc1 | 91a62b6a98a191c12e5f991b65b457abda18cff2d6e537164ac99f805461c03e | [
"O=C1Nc2ccc(Cl)cc2C1=O",
"COc1ccc(CN2C(=O)/C(=C\\c3ccc(C(F)(F)F)cc3)c3cc(-c4ccc(OC)cc4)ccc32)cc1",
"COc1ccc(CN2C(=O)C(=O)c3c(-c4ccc(OC)cc4)cccc32)cc1",
"COc1ccc(CN2C(=O)C(=O)c3ccc(-c4ccc(OC)cc4)cc32)cc1",
"O=C1Nc2ccccc2C1=O",
"COc1ccc(Cn2c(O)c(N=O)c3cc(-c4ccc(OC)cc4)ccc32)cc1",
"COc1ccc(CN2C(=O)C(=O)c3c... | [
"e6101de344a3cac7c0cc98ffe2e9eac89cf6b3e5ca8a2b34ebb949da80c4e8ec",
"fa87c5cd9059dc443914cb124a0732e4d6cd889e2af559934d0df92c91d543ba",
"1486d5ee417d89c8005180d7e9a366e473858b9845c47a35aecc20684809711c",
"c1aed19ed4670b9363ea4f89904570e91ae2a6abea98f7d9fc410893573e62a4",
"5518611e3076e1a5209c531d063d23cd36d... | 1.542333 |
chembl:1801488 | COc1ccc(-c2ccc3c(c2)C(=O)C(=O)N3Cc2ccc(Cl)c(Cl)c2)cc1 | 3bb522508ddac1a2d91e33d58d79f253deff985ae39a455d3dce630758915eee | [
"O=C1Nc2ccc(Cl)cc2C1=O",
"COc1ccc(CN2C(=O)/C(=C\\c3ccc(C(F)(F)F)cc3)c3cc(-c4ccc(OC)cc4)ccc32)cc1",
"COc1ccc(CN2C(=O)C(=O)c3c(-c4ccc(OC)cc4)cccc32)cc1",
"COc1ccc(CN2C(=O)C(=O)c3ccc(-c4ccc(OC)cc4)cc32)cc1",
"O=C1Nc2ccccc2C1=O",
"COc1ccc(Cn2c(O)c(N=O)c3cc(-c4ccc(OC)cc4)ccc32)cc1",
"COc1ccc(CN2C(=O)C(=O)c3c... | [
"e6101de344a3cac7c0cc98ffe2e9eac89cf6b3e5ca8a2b34ebb949da80c4e8ec",
"fa87c5cd9059dc443914cb124a0732e4d6cd889e2af559934d0df92c91d543ba",
"1486d5ee417d89c8005180d7e9a366e473858b9845c47a35aecc20684809711c",
"c1aed19ed4670b9363ea4f89904570e91ae2a6abea98f7d9fc410893573e62a4",
"5518611e3076e1a5209c531d063d23cd36d... | 1.541667 |
chembl:1801488 | COc1ccc(-c2ccc3c(c2)C(=O)C(=O)N3Cc2ccc(Cl)c(Cl)c2)cc1 | 3bb522508ddac1a2d91e33d58d79f253deff985ae39a455d3dce630758915eee | [
"O=C1Nc2ccc(Br)cc2C1=O",
"COc1ccc(Cn2c(O)cc3cc(-c4ccc(OC)cc4)ccc32)cc1",
"COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccc(OC(C)C)cc4)ccc32)cc1",
"COc1ccc(CN2C(=O)C(F)(F)c3cc(-c4ccc(OC)cc4)ccc32)cc1",
"COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccncc4)ccc32)cc1",
"COc1ccc(CN2C(=O)C3(OCCO3)c3cc(-c4ccc(OC)cc4)ccc32)cc1",
"COc1ccc(CN2C... | [
"2338bccb34ceebc4708f442271a99b0f3d6eca56b3aef0f43d17be4705da81c4",
"404f1da9ee430e576f53cb872eaa3910eb16a5d65055e950ca34f5e0c991d266",
"c4990598cc291b556fff63f69ade724ce17fa523a39c2b6b813e49927f6d1a26",
"16076c7e9c9579ef55f00066ad292b022ba0be00eefcdb5d0f3a773a26df37a3",
"9962fd6f7c70ea95458960df7d9e3f60e54... | 1.541667 |
chembl:1802954 | COc1nn(-c2ccc(NC(=O)OCc3ccccc3)c(C)c2)c(=O)o1 | a5f6313df88bce9540bfaeb0c7094d6bc2a105ca7b677567c7ac0eaea6617552 | [
"CCCCCCCCCCCCCC(=NO)c1cc(-c2cccc(F)c2)ccc1O",
"CCC(=NO)c1cc(-c2ccc(O)c(F)c2)ccc1O",
"CCCCCCCCCC(=NO)c1cc(-c2ccc(OC)c(F)c2)ccc1O",
"COc1ccc(-c2ccc(O)c(C(=NO)c3ccccc3)c2)cc1F",
"CC(=NO)c1cc(-c2ccc(O)c(F)c2)ccc1O",
"COc1ccc(-c2ccc(O)c(C(Cc3ccccc3)=NO)c2)cc1F",
"CCCCCCCC(=NO)c1cc(-c2ccc(OC)cc2)ccc1O"
] | [
"ecf9f9eb3438eb0290dc445ab00ac036ff4e78a6c7595eab40c61d7af5681145",
"f89e134890bb931afa03ddfc1e29fa3aebc1733e2b746dec865777860b70ef47",
"6512137d7f7297ee6b6b7c5d6d5c3c7f349eeaf62ae02939c6d83b2f6e814315",
"52522b5b582a16d24174ef30af2cfac3b1da7ba8f7acb6355c8d79e9daf3e2f9",
"df7713f4be1301a3ec7022acfc3637caaba... | 1.636667 |
chembl:1802954 | COc1nn(-c2ccc(NC(=O)OCc3ccccc3)c(C)c2)c(=O)o1 | a5f6313df88bce9540bfaeb0c7094d6bc2a105ca7b677567c7ac0eaea6617552 | [
"CCCCCCCCCCCCCC(=NO)c1cc(-c2ccc(OC)cc2)ccc1O",
"COc1ccc(-c2ccc(O)c(C(=NO)c3ccccc3)c2)cc1",
"COc1ccc(-c2ccc(O)c(C(Cc3ccccc3)=NO)c2)cc1",
"CCCCCCCCCCCCCCCC(=NO)c1cc(-c2ccc(OC)cc2)ccc1O",
"CCCCCCCCCCCC(=NO)c1cc(-c2ccc(OC)cc2)ccc1O",
"CCCCCCCC(=NO)c1cc(-c2ccc(OC)c(F)c2)ccc1O",
"CCCCC(=NO)c1cc(-c2ccc(OC)c(F)... | [
"21f82473b56aab1afcfda9a287bc4740e98882930d808aac06be699d05db7f68",
"ef0125502e3906e7f136151813d343c8865e0c49e0c28ae7fa89d6e3e8e03b42",
"aad6776a9620361fd27ea3b608a38592811a68917c31690d7197c2a0b02c3e75",
"bf3d77d271e6a0187404a97ce30a4b592747f57cf22fccd00597a3b331a8d00b",
"4cdf811b2e685d3bbf5a0d254cd6ed3d20a... | 1.636667 |
chembl:1802954 | CCCCCCCCCCCCCC(=NO)c1cc(-c2ccc(O)c(F)c2)ccc1O | 0e7c7c20c99ec72598fdf9d9e2fc3c5ba595923f6e35741c127699a0cdcd643a | [
"CCCCCCCCCCCCCC(=NO)c1cc(-c2ccc(OC)cc2)ccc1O",
"COc1ccc(-c2ccc(O)c(C(=NO)c3ccccc3)c2)cc1",
"COc1ccc(-c2ccc(O)c(C(Cc3ccccc3)=NO)c2)cc1",
"CCCCCCCCCCCCCCCC(=NO)c1cc(-c2ccc(OC)cc2)ccc1O",
"CCCCCCCCCCCC(=NO)c1cc(-c2ccc(OC)cc2)ccc1O",
"CCCCCCCC(=NO)c1cc(-c2ccc(OC)c(F)c2)ccc1O",
"CCCCC(=NO)c1cc(-c2ccc(OC)c(F)... | [
"21f82473b56aab1afcfda9a287bc4740e98882930d808aac06be699d05db7f68",
"ef0125502e3906e7f136151813d343c8865e0c49e0c28ae7fa89d6e3e8e03b42",
"aad6776a9620361fd27ea3b608a38592811a68917c31690d7197c2a0b02c3e75",
"bf3d77d271e6a0187404a97ce30a4b592747f57cf22fccd00597a3b331a8d00b",
"4cdf811b2e685d3bbf5a0d254cd6ed3d20a... | 1.614 |
chembl:1802954 | CCCCCCCCCCCCCC(=NO)c1cc(-c2ccc(O)c(F)c2)ccc1O | 0e7c7c20c99ec72598fdf9d9e2fc3c5ba595923f6e35741c127699a0cdcd643a | [
"CCCCCCCCCCCCCC(=NO)c1cc(-c2ccccc2)ccc1O",
"CCCCCCCCCCCC(=NO)c1cc(-c2ccc(OC)c(F)c2)ccc1O",
"CCCCCCCCCC(=NO)c1cc(-c2ccc(OC)cc2)ccc1O",
"CCCCC(=NO)c1cc(-c2ccc(OC)cc2)ccc1O",
"CCCCCCCCCCCCCCCC(=NO)c1cc(-c2ccc(OC)c(F)c2)ccc1O",
"CCCCCCCCCCCCCC(=NO)c1cc(-c2ccc(OC)c(F)c2)ccc1O",
"CCCCCCCCCCCCCC(=NO)c1cc(-c2cc... | [
"18a402b43babd6c462aa6e0087470083f6aaa0ad7fdc611221a0f1a3a848fbb3",
"8c56e1a7782f18562950a015e029181ab35fdc59f0309909c14dee7d98f01442",
"2a5c9f48ffb8b38ab024e459a4f71a26e1b2ccabcaaf7f2de09469a3855c5523",
"72cd08eb5f35b287a30c5e8aa3526725bebb750386a92b9c1634e576074c91c8",
"9fab67258758aefd41f6444beffce3fac53... | 1.614 |
chembl:1802954 | CCCCCCCCCCCC(=NO)c1cc(-c2ccc(O)c(F)c2)ccc1O | d94225258bab8d92e9f4213abdcc1966e7c84b7e6a63fc8da169ef598a7a1735 | [
"CCCCCCCCCCCCCC(=NO)c1cc(-c2ccccc2)ccc1O",
"CCCCCCCCCCCC(=NO)c1cc(-c2ccc(OC)c(F)c2)ccc1O",
"CCCCCCCCCC(=NO)c1cc(-c2ccc(OC)cc2)ccc1O",
"CCCCC(=NO)c1cc(-c2ccc(OC)cc2)ccc1O",
"CCCCCCCCCCCCCCCC(=NO)c1cc(-c2ccc(OC)c(F)c2)ccc1O",
"CCCCCCCCCCCCCC(=NO)c1cc(-c2ccc(OC)c(F)c2)ccc1O",
"CCCCCCCCCCCCCC(=NO)c1cc(-c2cc... | [
"18a402b43babd6c462aa6e0087470083f6aaa0ad7fdc611221a0f1a3a848fbb3",
"8c56e1a7782f18562950a015e029181ab35fdc59f0309909c14dee7d98f01442",
"2a5c9f48ffb8b38ab024e459a4f71a26e1b2ccabcaaf7f2de09469a3855c5523",
"72cd08eb5f35b287a30c5e8aa3526725bebb750386a92b9c1634e576074c91c8",
"9fab67258758aefd41f6444beffce3fac53... | 1.613333 |
chembl:1802954 | CCCCCCCCCCCC(=NO)c1cc(-c2ccc(O)c(F)c2)ccc1O | d94225258bab8d92e9f4213abdcc1966e7c84b7e6a63fc8da169ef598a7a1735 | [
"CCC(=NO)c1cc(-c2ccc(O)c(F)c2)ccc1O",
"CCCCCCCCCC(=NO)c1cc(-c2ccc(OC)c(F)c2)ccc1O",
"COc1ccc(-c2ccc(O)c(C(=NO)c3ccccc3)c2)cc1F",
"CC(=NO)c1cc(-c2ccc(O)c(F)c2)ccc1O",
"COc1ccc(-c2ccc(O)c(C(Cc3ccccc3)=NO)c2)cc1F",
"CCCCCCCC(=NO)c1cc(-c2ccc(OC)cc2)ccc1O",
"CCCCCCCCCCCCCC(=NO)c1cc(-c2ccc(OC)cc2)ccc1O"
] | [
"f89e134890bb931afa03ddfc1e29fa3aebc1733e2b746dec865777860b70ef47",
"6512137d7f7297ee6b6b7c5d6d5c3c7f349eeaf62ae02939c6d83b2f6e814315",
"52522b5b582a16d24174ef30af2cfac3b1da7ba8f7acb6355c8d79e9daf3e2f9",
"df7713f4be1301a3ec7022acfc3637caaba682cdd3f619622ee62fa167d641b3",
"cdcb2852b97648f1f40882ec10b6141b8af... | 1.613333 |
chembl:1802954 | CCCCCCCCCCCCCC(=NO)c1cc(-c2ccc(O)cc2)ccc1O | 7809aaed7595dfd2d08b1ffc1094680112b33928375a6456856be9c993e44778 | [
"CCC(=NO)c1cc(-c2ccc(O)c(F)c2)ccc1O",
"CCCCCCCCCC(=NO)c1cc(-c2ccc(OC)c(F)c2)ccc1O",
"COc1ccc(-c2ccc(O)c(C(=NO)c3ccccc3)c2)cc1F",
"CC(=NO)c1cc(-c2ccc(O)c(F)c2)ccc1O",
"COc1ccc(-c2ccc(O)c(C(Cc3ccccc3)=NO)c2)cc1F",
"CCCCCCCC(=NO)c1cc(-c2ccc(OC)cc2)ccc1O",
"CCCCCCCCCCCCCC(=NO)c1cc(-c2ccc(OC)cc2)ccc1O"
] | [
"f89e134890bb931afa03ddfc1e29fa3aebc1733e2b746dec865777860b70ef47",
"6512137d7f7297ee6b6b7c5d6d5c3c7f349eeaf62ae02939c6d83b2f6e814315",
"52522b5b582a16d24174ef30af2cfac3b1da7ba8f7acb6355c8d79e9daf3e2f9",
"df7713f4be1301a3ec7022acfc3637caaba682cdd3f619622ee62fa167d641b3",
"cdcb2852b97648f1f40882ec10b6141b8af... | 1.612 |
chembl:1802954 | CCCCCCCCCCCCCC(=NO)c1cc(-c2ccc(O)cc2)ccc1O | 7809aaed7595dfd2d08b1ffc1094680112b33928375a6456856be9c993e44778 | [
"COc1ccc(-c2ccc(O)c(C(=NO)c3ccccc3)c2)cc1",
"COc1ccc(-c2ccc(O)c(C(Cc3ccccc3)=NO)c2)cc1",
"CCCCCCCCCCCCCCCC(=NO)c1cc(-c2ccc(OC)cc2)ccc1O",
"CCCCCCCCCCCC(=NO)c1cc(-c2ccc(OC)cc2)ccc1O",
"CCCCCCCC(=NO)c1cc(-c2ccc(OC)c(F)c2)ccc1O",
"CCCCC(=NO)c1cc(-c2ccc(OC)c(F)c2)ccc1O",
"CCCCCCCCCCCCCC(=NO)c1cc(-c2ccccc2)c... | [
"ef0125502e3906e7f136151813d343c8865e0c49e0c28ae7fa89d6e3e8e03b42",
"aad6776a9620361fd27ea3b608a38592811a68917c31690d7197c2a0b02c3e75",
"bf3d77d271e6a0187404a97ce30a4b592747f57cf22fccd00597a3b331a8d00b",
"4cdf811b2e685d3bbf5a0d254cd6ed3d20aab0644f836481ebfafb190e2786da",
"1063f495f5abb9bc26c435f6fb1bc72e471... | 1.612 |
chembl:1802954 | O=C(c1ccc(Cl)cc1)C1CCN(C(=O)c2cccc(O)c2)CC1 | cc4ad13b89dff54c91cf7ab9138e3b4edbd8126a2ef3e6a96043d6aeebee15b1 | [
"COc1ccc(-c2ccc(O)c(C(=NO)c3ccccc3)c2)cc1",
"COc1ccc(-c2ccc(O)c(C(Cc3ccccc3)=NO)c2)cc1",
"CCCCCCCCCCCCCCCC(=NO)c1cc(-c2ccc(OC)cc2)ccc1O",
"CCCCCCCCCCCC(=NO)c1cc(-c2ccc(OC)cc2)ccc1O",
"CCCCCCCC(=NO)c1cc(-c2ccc(OC)c(F)c2)ccc1O",
"CCCCC(=NO)c1cc(-c2ccc(OC)c(F)c2)ccc1O",
"CCCCCCCCCCCCCC(=NO)c1cc(-c2ccccc2)c... | [
"ef0125502e3906e7f136151813d343c8865e0c49e0c28ae7fa89d6e3e8e03b42",
"aad6776a9620361fd27ea3b608a38592811a68917c31690d7197c2a0b02c3e75",
"bf3d77d271e6a0187404a97ce30a4b592747f57cf22fccd00597a3b331a8d00b",
"4cdf811b2e685d3bbf5a0d254cd6ed3d20aab0644f836481ebfafb190e2786da",
"1063f495f5abb9bc26c435f6fb1bc72e471... | 1.611 |
chembl:1802954 | O=C(c1ccc(Cl)cc1)C1CCN(C(=O)c2cccc(O)c2)CC1 | cc4ad13b89dff54c91cf7ab9138e3b4edbd8126a2ef3e6a96043d6aeebee15b1 | [
"CCCCCCCCCCCC(=NO)c1cc(-c2ccc(OC)c(F)c2)ccc1O",
"CCCCCCCCCC(=NO)c1cc(-c2ccc(OC)cc2)ccc1O",
"CCCCC(=NO)c1cc(-c2ccc(OC)cc2)ccc1O",
"CCCCCCCCCCCCCCCC(=NO)c1cc(-c2ccc(OC)c(F)c2)ccc1O",
"CCCCCCCCCCCCCC(=NO)c1cc(-c2ccc(OC)c(F)c2)ccc1O",
"CCCCCCCCCCCCCC(=NO)c1cc(-c2cccc(F)c2)ccc1O",
"CCC(=NO)c1cc(-c2ccc(O)c(F)... | [
"8c56e1a7782f18562950a015e029181ab35fdc59f0309909c14dee7d98f01442",
"2a5c9f48ffb8b38ab024e459a4f71a26e1b2ccabcaaf7f2de09469a3855c5523",
"72cd08eb5f35b287a30c5e8aa3526725bebb750386a92b9c1634e576074c91c8",
"9fab67258758aefd41f6444beffce3fac53644a1e6c872bc2f069232ab4b2ebf",
"803a7c2ebdaeafcafde336bb17a968b5783... | 1.611 |
chembl:1802954 | CCCCCCCCCCCCCCCC(=NO)c1cc(-c2ccc(O)c(F)c2)ccc1O | b142a38f8491522f81d12c501cfe7a92b999902a4feb1545dc11cf9e7635339f | [
"CCCCCCCCCCCC(=NO)c1cc(-c2ccc(OC)c(F)c2)ccc1O",
"CCCCCCCCCC(=NO)c1cc(-c2ccc(OC)cc2)ccc1O",
"CCCCC(=NO)c1cc(-c2ccc(OC)cc2)ccc1O",
"CCCCCCCCCCCCCCCC(=NO)c1cc(-c2ccc(OC)c(F)c2)ccc1O",
"CCCCCCCCCCCCCC(=NO)c1cc(-c2ccc(OC)c(F)c2)ccc1O",
"CCCCCCCCCCCCCC(=NO)c1cc(-c2cccc(F)c2)ccc1O",
"CCC(=NO)c1cc(-c2ccc(O)c(F)... | [
"8c56e1a7782f18562950a015e029181ab35fdc59f0309909c14dee7d98f01442",
"2a5c9f48ffb8b38ab024e459a4f71a26e1b2ccabcaaf7f2de09469a3855c5523",
"72cd08eb5f35b287a30c5e8aa3526725bebb750386a92b9c1634e576074c91c8",
"9fab67258758aefd41f6444beffce3fac53644a1e6c872bc2f069232ab4b2ebf",
"803a7c2ebdaeafcafde336bb17a968b5783... | 1.609667 |
chembl:1802954 | CCCCCCCCCCCCCCCC(=NO)c1cc(-c2ccc(O)c(F)c2)ccc1O | b142a38f8491522f81d12c501cfe7a92b999902a4feb1545dc11cf9e7635339f | [
"CCCCCCCCCC(=NO)c1cc(-c2ccc(OC)c(F)c2)ccc1O",
"COc1ccc(-c2ccc(O)c(C(=NO)c3ccccc3)c2)cc1F",
"CC(=NO)c1cc(-c2ccc(O)c(F)c2)ccc1O",
"COc1ccc(-c2ccc(O)c(C(Cc3ccccc3)=NO)c2)cc1F",
"CCCCCCCC(=NO)c1cc(-c2ccc(OC)cc2)ccc1O",
"CCCCCCCCCCCCCC(=NO)c1cc(-c2ccc(OC)cc2)ccc1O",
"COc1ccc(-c2ccc(O)c(C(=NO)c3ccccc3)c2)cc1"... | [
"6512137d7f7297ee6b6b7c5d6d5c3c7f349eeaf62ae02939c6d83b2f6e814315",
"52522b5b582a16d24174ef30af2cfac3b1da7ba8f7acb6355c8d79e9daf3e2f9",
"df7713f4be1301a3ec7022acfc3637caaba682cdd3f619622ee62fa167d641b3",
"cdcb2852b97648f1f40882ec10b6141b8af087d43f77a47e32a8cf963f2b5c76",
"4c247cb16eee4e2d448a34687b481e76cb5... | 1.609667 |
chembl:1802954 | CCCCCCCCCCCCCCCC(=NO)c1cc(-c2ccc(O)cc2)ccc1O | c012508769e95ce7a3e071bf8bd705243e99a25da1b3c40a8f523bbfd4d4435a | [
"CCCCCCCCCC(=NO)c1cc(-c2ccc(OC)c(F)c2)ccc1O",
"COc1ccc(-c2ccc(O)c(C(=NO)c3ccccc3)c2)cc1F",
"CC(=NO)c1cc(-c2ccc(O)c(F)c2)ccc1O",
"COc1ccc(-c2ccc(O)c(C(Cc3ccccc3)=NO)c2)cc1F",
"CCCCCCCC(=NO)c1cc(-c2ccc(OC)cc2)ccc1O",
"CCCCCCCCCCCCCC(=NO)c1cc(-c2ccc(OC)cc2)ccc1O",
"COc1ccc(-c2ccc(O)c(C(=NO)c3ccccc3)c2)cc1"... | [
"6512137d7f7297ee6b6b7c5d6d5c3c7f349eeaf62ae02939c6d83b2f6e814315",
"52522b5b582a16d24174ef30af2cfac3b1da7ba8f7acb6355c8d79e9daf3e2f9",
"df7713f4be1301a3ec7022acfc3637caaba682cdd3f619622ee62fa167d641b3",
"cdcb2852b97648f1f40882ec10b6141b8af087d43f77a47e32a8cf963f2b5c76",
"4c247cb16eee4e2d448a34687b481e76cb5... | 1.609 |
chembl:1802954 | CCCCCCCCCCCCCCCC(=NO)c1cc(-c2ccc(O)cc2)ccc1O | c012508769e95ce7a3e071bf8bd705243e99a25da1b3c40a8f523bbfd4d4435a | [
"COc1ccc(-c2ccc(O)c(C(Cc3ccccc3)=NO)c2)cc1",
"CCCCCCCCCCCCCCCC(=NO)c1cc(-c2ccc(OC)cc2)ccc1O",
"CCCCCCCCCCCC(=NO)c1cc(-c2ccc(OC)cc2)ccc1O",
"CCCCCCCC(=NO)c1cc(-c2ccc(OC)c(F)c2)ccc1O",
"CCCCC(=NO)c1cc(-c2ccc(OC)c(F)c2)ccc1O",
"CCCCCCCCCCCCCC(=NO)c1cc(-c2ccccc2)ccc1O",
"CCCCCCCCCCCC(=NO)c1cc(-c2ccc(OC)c(F)... | [
"aad6776a9620361fd27ea3b608a38592811a68917c31690d7197c2a0b02c3e75",
"bf3d77d271e6a0187404a97ce30a4b592747f57cf22fccd00597a3b331a8d00b",
"4cdf811b2e685d3bbf5a0d254cd6ed3d20aab0644f836481ebfafb190e2786da",
"1063f495f5abb9bc26c435f6fb1bc72e4715f8e789d3711c0c45964441b46f48",
"8bd6d8e9b08409d7921e48ab3ff6d38b01f... | 1.609 |
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