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 |
|---|---|---|---|---|---|
pubchem:755 | COc1ccc(-n2nnnc2S(=O)(=O)CC(=O)N2CCCCC2)cc1 | b11ca2ec5c1221900c9e52b3072e9dbecd9d179b41c8a2d645f15bd1d6d06bfc | [
"CCCOc1ccc2[nH]c(NC(=O)OC)nc2c1",
"Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1",
"CCOc1cccc(-c2nnc3n2N=C(c2cc(OC)ccc2OC)CS3)c1",
"COc1cc2c(cc1OC)C1=C(C#N)CC/C(=N\\S(=O)(=O)c3ccccc3)N1CC2",
"CCn1c(=O)c(C(=O)Nc2nc3ccccc3[nH]2)c(O)c2ccccc21",
"N#C/C(=C/c1ccc(N2CCCCCC2)o1)c1ccc(F)cc1",
"COc1ccc(-n2c(O)cc(NCc3ccncc3)... | [
"cd7abd12070d14fc59ee1e8ee093b3131b3e9405e4c694a71016e7204f03e4be",
"8d2c1ad079f78881205fbaeb1addcb02ac7888af511bf05c64dbcc938ec54da6",
"b99f60fca90ace32c93baf0bd5f7e2f0daf891256e073d7ac3a4d63ce3d09443",
"e4c0845e9af8462cf9191255d7e7db30fbcdcb19e8ed17dacdf3a9ca4347303c",
"02c70c6cef8bdd6a0dde8653cc2c3b0e870... | 1 |
pubchem:755 | COc1ccc(-n2nnnc2S(=O)(=O)CC(=O)N2CCCCC2)cc1 | b11ca2ec5c1221900c9e52b3072e9dbecd9d179b41c8a2d645f15bd1d6d06bfc | [
"COCCOC(O)c1[nH]c2cc(-c3ccccc3)cc(O)c2c1C",
"CN(C)c1nc(OCCNC(=O)COc2ccc(Cl)cc2Cl)nc(N2CCCCC2)n1",
"COc1ccc(C2N(c3ccc(F)cc3)C(=O)C3CCCN32)cc1",
"CCOc1ccc(C2=Nn3c(nnc3-c3ccccc3OC)SC2)cc1",
"OCC12C=CC(O1)c1c2c(O)n(-c2ccc(-c3ccccc3)cc2)c1O",
"CC(C)=CCC(C)(C)CNC(=O)NC1CCCCC1",
"COC(=O)Nc1nc2cc(Sc3ccccc3)ccc2... | [
"220a577b7794e295d6f101c1e14a1b65862fef5b50763fdd2d8f658b614fa553",
"4c3e873d25884876c42f8eca016e727517c2d4217c730df5ce4370901df2ce1e",
"7b986698552c26f661b4eb75e69c7d0a3f7a9e60282357a916b3114a89fed9be",
"ad11925a13b68503fccf21254f365c9f5eda8f016f1ed8aa6ad26391c42a17d3",
"d4792800999662d0fce5328c578db0d5fda... | 1 |
pubchem:755 | Cn1c(-c2c(N)n(C3CCCC3)c3nc4ccccc4nc23)nc2ccccc21 | 9b61a8e9d939d276748fb2f41ba6e48117448227c982be8e58650d7e04965fb1 | [
"COCCOC(O)c1[nH]c2cc(-c3ccccc3)cc(O)c2c1C",
"CN(C)c1nc(OCCNC(=O)COc2ccc(Cl)cc2Cl)nc(N2CCCCC2)n1",
"COc1ccc(C2N(c3ccc(F)cc3)C(=O)C3CCCN32)cc1",
"CCOc1ccc(C2=Nn3c(nnc3-c3ccccc3OC)SC2)cc1",
"OCC12C=CC(O1)c1c2c(O)n(-c2ccc(-c3ccccc3)cc2)c1O",
"CC(C)=CCC(C)(C)CNC(=O)NC1CCCCC1",
"COC(=O)Nc1nc2cc(Sc3ccccc3)ccc2... | [
"220a577b7794e295d6f101c1e14a1b65862fef5b50763fdd2d8f658b614fa553",
"4c3e873d25884876c42f8eca016e727517c2d4217c730df5ce4370901df2ce1e",
"7b986698552c26f661b4eb75e69c7d0a3f7a9e60282357a916b3114a89fed9be",
"ad11925a13b68503fccf21254f365c9f5eda8f016f1ed8aa6ad26391c42a17d3",
"d4792800999662d0fce5328c578db0d5fda... | 1 |
pubchem:755 | Cn1c(-c2c(N)n(C3CCCC3)c3nc4ccccc4nc23)nc2ccccc21 | 9b61a8e9d939d276748fb2f41ba6e48117448227c982be8e58650d7e04965fb1 | [
"COc1cc2c(cc1OC)-c1cc(N3CCCc4ccccc43)nc(=O)n1CC2",
"COc1ccccc1-c1nnc2n1N=C(c1ccc(O)c(O)c1)CS2",
"CCCOCCOC(O)c1[nH]c2cc(-c3cc(OC)ccc3OC)cc(O)c2c1C",
"CCCc1nnc2n1N=C(c1ccc(OC)c(OC)c1)CS2",
"CCCOc1ccc2[nH]c(NC(=O)OC)nc2c1",
"Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1",
"CCOc1cccc(-c2nnc3n2N=C(c2cc(OC)ccc2OC)CS3)c1... | [
"dbd32c90cf27c431af3ec1f30d148d24bdae5308394c61e5e8e717b57ed81c13",
"3d8f9fd3600f709952b56d4fa675b0c9ce6572ff06c772607e577a8220999152",
"10fe1bb4bf8e5ecce7db411f3d040516954b3078c8149f13ef13a8b92c339728",
"06a053b784fe9792331d189258cc91d28051f93911ec46211d80bc4ec0b74242",
"cd7abd12070d14fc59ee1e8ee093b3131b3... | 1 |
pubchem:755 | COc1cc(NS(=O)(=O)c2ccc(C)cc2)c2ncccc2c1 | 916f31ea4421c7804ff13331bb05d9d25c1ba7d956109c37fa87eee445d7640b | [
"COc1cc2c(cc1OC)-c1cc(N3CCCc4ccccc43)nc(=O)n1CC2",
"COc1ccccc1-c1nnc2n1N=C(c1ccc(O)c(O)c1)CS2",
"CCCOCCOC(O)c1[nH]c2cc(-c3cc(OC)ccc3OC)cc(O)c2c1C",
"CCCc1nnc2n1N=C(c1ccc(OC)c(OC)c1)CS2",
"CCCOc1ccc2[nH]c(NC(=O)OC)nc2c1",
"Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1",
"CCOc1cccc(-c2nnc3n2N=C(c2cc(OC)ccc2OC)CS3)c1... | [
"dbd32c90cf27c431af3ec1f30d148d24bdae5308394c61e5e8e717b57ed81c13",
"3d8f9fd3600f709952b56d4fa675b0c9ce6572ff06c772607e577a8220999152",
"10fe1bb4bf8e5ecce7db411f3d040516954b3078c8149f13ef13a8b92c339728",
"06a053b784fe9792331d189258cc91d28051f93911ec46211d80bc4ec0b74242",
"cd7abd12070d14fc59ee1e8ee093b3131b3... | 1 |
pubchem:755 | COc1cc(NS(=O)(=O)c2ccc(C)cc2)c2ncccc2c1 | 916f31ea4421c7804ff13331bb05d9d25c1ba7d956109c37fa87eee445d7640b | [
"COc1cc2c(cc1OC)C1=C(C#N)CC/C(=N\\S(=O)(=O)c3ccccc3)N1CC2",
"CCn1c(=O)c(C(=O)Nc2nc3ccccc3[nH]2)c(O)c2ccccc21",
"N#C/C(=C/c1ccc(N2CCCCCC2)o1)c1ccc(F)cc1",
"COc1ccc(-n2c(O)cc(NCc3ccncc3)c2O)cc1",
"COCCOC(O)c1[nH]c2cc(-c3ccccc3)cc(O)c2c1C",
"CN(C)c1nc(OCCNC(=O)COc2ccc(Cl)cc2Cl)nc(N2CCCCC2)n1",
"COc1ccc(C2N... | [
"e4c0845e9af8462cf9191255d7e7db30fbcdcb19e8ed17dacdf3a9ca4347303c",
"02c70c6cef8bdd6a0dde8653cc2c3b0e8709fbf12a5794c6d142d50f0364570a",
"f2c50bb64ac5e6b97ca2979f32a5f1c8487d0411b2dafbb4332f865534515186",
"9370432817a13475f42e324f3755c71cbbcaeb42257caf366ee3222423513da1",
"220a577b7794e295d6f101c1e14a1b65862... | 1 |
pubchem:755 | COc1cccc(N2CCN(c3ncnc4c3[nH]c3ccccc34)CC2C)c1 | 2bf8479b28a89fac0bb44612ec558cb8925e5f677d2e5e6b6e83002df5d12fd6 | [
"COc1cc2c(cc1OC)C1=C(C#N)CC/C(=N\\S(=O)(=O)c3ccccc3)N1CC2",
"CCn1c(=O)c(C(=O)Nc2nc3ccccc3[nH]2)c(O)c2ccccc21",
"N#C/C(=C/c1ccc(N2CCCCCC2)o1)c1ccc(F)cc1",
"COc1ccc(-n2c(O)cc(NCc3ccncc3)c2O)cc1",
"COCCOC(O)c1[nH]c2cc(-c3ccccc3)cc(O)c2c1C",
"CN(C)c1nc(OCCNC(=O)COc2ccc(Cl)cc2Cl)nc(N2CCCCC2)n1",
"COc1ccc(C2N... | [
"e4c0845e9af8462cf9191255d7e7db30fbcdcb19e8ed17dacdf3a9ca4347303c",
"02c70c6cef8bdd6a0dde8653cc2c3b0e8709fbf12a5794c6d142d50f0364570a",
"f2c50bb64ac5e6b97ca2979f32a5f1c8487d0411b2dafbb4332f865534515186",
"9370432817a13475f42e324f3755c71cbbcaeb42257caf366ee3222423513da1",
"220a577b7794e295d6f101c1e14a1b65862... | 1 |
pubchem:755 | COc1cccc(N2CCN(c3ncnc4c3[nH]c3ccccc34)CC2C)c1 | 2bf8479b28a89fac0bb44612ec558cb8925e5f677d2e5e6b6e83002df5d12fd6 | [
"CCOc1ccc(C2=Nn3c(nnc3-c3ccccc3OC)SC2)cc1",
"OCC12C=CC(O1)c1c2c(O)n(-c2ccc(-c3ccccc3)cc2)c1O",
"CC(C)=CCC(C)(C)CNC(=O)NC1CCCCC1",
"COC(=O)Nc1nc2cc(Sc3ccccc3)ccc2[nH]1",
"COc1cc2c(cc1OC)-c1cc(N3CCCc4ccccc43)nc(=O)n1CC2",
"COc1ccccc1-c1nnc2n1N=C(c1ccc(O)c(O)c1)CS2",
"CCCOCCOC(O)c1[nH]c2cc(-c3cc(OC)ccc3OC)... | [
"ad11925a13b68503fccf21254f365c9f5eda8f016f1ed8aa6ad26391c42a17d3",
"d4792800999662d0fce5328c578db0d5fda40e5d7e666c6bd5ce7ca0ab3e7d92",
"0a8e85eaca2f182920994b3ff3b0f624501dced027f518acfc6cce9d6ae7becf",
"dfa122ea253d3e105dd282d1120276aae652c023050ce8ab05abb6d893a99d30",
"dbd32c90cf27c431af3ec1f30d148d24bda... | 1 |
pubchem:755 | CS(=O)(=O)c1nc(-c2ccccc2)cc(C(F)(F)F)n1 | 463ce2b4d13201a48dd282150b901c3a365e094f02352d71abdbc7f85d81a53a | [
"CCOc1ccc(C2=Nn3c(nnc3-c3ccccc3OC)SC2)cc1",
"OCC12C=CC(O1)c1c2c(O)n(-c2ccc(-c3ccccc3)cc2)c1O",
"CC(C)=CCC(C)(C)CNC(=O)NC1CCCCC1",
"COC(=O)Nc1nc2cc(Sc3ccccc3)ccc2[nH]1",
"COc1cc2c(cc1OC)-c1cc(N3CCCc4ccccc43)nc(=O)n1CC2",
"COc1ccccc1-c1nnc2n1N=C(c1ccc(O)c(O)c1)CS2",
"CCCOCCOC(O)c1[nH]c2cc(-c3cc(OC)ccc3OC)... | [
"ad11925a13b68503fccf21254f365c9f5eda8f016f1ed8aa6ad26391c42a17d3",
"d4792800999662d0fce5328c578db0d5fda40e5d7e666c6bd5ce7ca0ab3e7d92",
"0a8e85eaca2f182920994b3ff3b0f624501dced027f518acfc6cce9d6ae7becf",
"dfa122ea253d3e105dd282d1120276aae652c023050ce8ab05abb6d893a99d30",
"dbd32c90cf27c431af3ec1f30d148d24bda... | 1 |
pubchem:755 | CS(=O)(=O)c1nc(-c2ccccc2)cc(C(F)(F)F)n1 | 463ce2b4d13201a48dd282150b901c3a365e094f02352d71abdbc7f85d81a53a | [
"CCCc1nnc2n1N=C(c1ccc(OC)c(OC)c1)CS2",
"CCCOc1ccc2[nH]c(NC(=O)OC)nc2c1",
"Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1",
"CCOc1cccc(-c2nnc3n2N=C(c2cc(OC)ccc2OC)CS3)c1",
"COc1cc2c(cc1OC)C1=C(C#N)CC/C(=N\\S(=O)(=O)c3ccccc3)N1CC2",
"CCn1c(=O)c(C(=O)Nc2nc3ccccc3[nH]2)c(O)c2ccccc21",
"N#C/C(=C/c1ccc(N2CCCCCC2)o1)c1ccc... | [
"06a053b784fe9792331d189258cc91d28051f93911ec46211d80bc4ec0b74242",
"cd7abd12070d14fc59ee1e8ee093b3131b3e9405e4c694a71016e7204f03e4be",
"8d2c1ad079f78881205fbaeb1addcb02ac7888af511bf05c64dbcc938ec54da6",
"b99f60fca90ace32c93baf0bd5f7e2f0daf891256e073d7ac3a4d63ce3d09443",
"e4c0845e9af8462cf9191255d7e7db30fbc... | 1 |
pubchem:755 | CSc1ccccc1N=CC1C(=O)CC(C)(C)CC1=O | e4a01d730f46919e21c6c676e09d221804eccd0775fd2ba34eeda0eb232d7817 | [
"CCCc1nnc2n1N=C(c1ccc(OC)c(OC)c1)CS2",
"CCCOc1ccc2[nH]c(NC(=O)OC)nc2c1",
"Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1",
"CCOc1cccc(-c2nnc3n2N=C(c2cc(OC)ccc2OC)CS3)c1",
"COc1cc2c(cc1OC)C1=C(C#N)CC/C(=N\\S(=O)(=O)c3ccccc3)N1CC2",
"CCn1c(=O)c(C(=O)Nc2nc3ccccc3[nH]2)c(O)c2ccccc21",
"N#C/C(=C/c1ccc(N2CCCCCC2)o1)c1ccc... | [
"06a053b784fe9792331d189258cc91d28051f93911ec46211d80bc4ec0b74242",
"cd7abd12070d14fc59ee1e8ee093b3131b3e9405e4c694a71016e7204f03e4be",
"8d2c1ad079f78881205fbaeb1addcb02ac7888af511bf05c64dbcc938ec54da6",
"b99f60fca90ace32c93baf0bd5f7e2f0daf891256e073d7ac3a4d63ce3d09443",
"e4c0845e9af8462cf9191255d7e7db30fbc... | 1 |
pubchem:755 | CSc1ccccc1N=CC1C(=O)CC(C)(C)CC1=O | e4a01d730f46919e21c6c676e09d221804eccd0775fd2ba34eeda0eb232d7817 | [
"COc1ccc(-n2c(O)cc(NCc3ccncc3)c2O)cc1",
"COCCOC(O)c1[nH]c2cc(-c3ccccc3)cc(O)c2c1C",
"CN(C)c1nc(OCCNC(=O)COc2ccc(Cl)cc2Cl)nc(N2CCCCC2)n1",
"COc1ccc(C2N(c3ccc(F)cc3)C(=O)C3CCCN32)cc1",
"CCOc1ccc(C2=Nn3c(nnc3-c3ccccc3OC)SC2)cc1",
"OCC12C=CC(O1)c1c2c(O)n(-c2ccc(-c3ccccc3)cc2)c1O",
"CC(C)=CCC(C)(C)CNC(=O)NC1... | [
"9370432817a13475f42e324f3755c71cbbcaeb42257caf366ee3222423513da1",
"220a577b7794e295d6f101c1e14a1b65862fef5b50763fdd2d8f658b614fa553",
"4c3e873d25884876c42f8eca016e727517c2d4217c730df5ce4370901df2ce1e",
"7b986698552c26f661b4eb75e69c7d0a3f7a9e60282357a916b3114a89fed9be",
"ad11925a13b68503fccf21254f365c9f5ed... | 1 |
pubchem:755 | CC(=O)Oc1ccc(-n2c(O)c3c(c2O)C2(C)C=CC3(C)O2)cc1 | f63e5b0edc2e7c234364a4d1716910b7506c16d3dbe88c23fa00012fde802dfa | [
"COc1ccc(-n2c(O)cc(NCc3ccncc3)c2O)cc1",
"COCCOC(O)c1[nH]c2cc(-c3ccccc3)cc(O)c2c1C",
"CN(C)c1nc(OCCNC(=O)COc2ccc(Cl)cc2Cl)nc(N2CCCCC2)n1",
"COc1ccc(C2N(c3ccc(F)cc3)C(=O)C3CCCN32)cc1",
"CCOc1ccc(C2=Nn3c(nnc3-c3ccccc3OC)SC2)cc1",
"OCC12C=CC(O1)c1c2c(O)n(-c2ccc(-c3ccccc3)cc2)c1O",
"CC(C)=CCC(C)(C)CNC(=O)NC1... | [
"9370432817a13475f42e324f3755c71cbbcaeb42257caf366ee3222423513da1",
"220a577b7794e295d6f101c1e14a1b65862fef5b50763fdd2d8f658b614fa553",
"4c3e873d25884876c42f8eca016e727517c2d4217c730df5ce4370901df2ce1e",
"7b986698552c26f661b4eb75e69c7d0a3f7a9e60282357a916b3114a89fed9be",
"ad11925a13b68503fccf21254f365c9f5ed... | 1 |
pubchem:755 | CC(=O)Oc1ccc(-n2c(O)c3c(c2O)C2(C)C=CC3(C)O2)cc1 | f63e5b0edc2e7c234364a4d1716910b7506c16d3dbe88c23fa00012fde802dfa | [
"COC(=O)Nc1nc2cc(Sc3ccccc3)ccc2[nH]1",
"COc1cc2c(cc1OC)-c1cc(N3CCCc4ccccc43)nc(=O)n1CC2",
"COc1ccccc1-c1nnc2n1N=C(c1ccc(O)c(O)c1)CS2",
"CCCOCCOC(O)c1[nH]c2cc(-c3cc(OC)ccc3OC)cc(O)c2c1C",
"CCCc1nnc2n1N=C(c1ccc(OC)c(OC)c1)CS2",
"CCCOc1ccc2[nH]c(NC(=O)OC)nc2c1",
"Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1"
] | [
"dfa122ea253d3e105dd282d1120276aae652c023050ce8ab05abb6d893a99d30",
"dbd32c90cf27c431af3ec1f30d148d24bdae5308394c61e5e8e717b57ed81c13",
"3d8f9fd3600f709952b56d4fa675b0c9ce6572ff06c772607e577a8220999152",
"10fe1bb4bf8e5ecce7db411f3d040516954b3078c8149f13ef13a8b92c339728",
"06a053b784fe9792331d189258cc91d2805... | 1 |
pubchem:755 | O=C(Nc1ccc(N2CCOCC2)cc1)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1 | 3600f2de91156e899a8c9d8efb86dc970159c9526fcc849015c90418c5c4ec6e | [
"COC(=O)Nc1nc2cc(Sc3ccccc3)ccc2[nH]1",
"COc1cc2c(cc1OC)-c1cc(N3CCCc4ccccc43)nc(=O)n1CC2",
"COc1ccccc1-c1nnc2n1N=C(c1ccc(O)c(O)c1)CS2",
"CCCOCCOC(O)c1[nH]c2cc(-c3cc(OC)ccc3OC)cc(O)c2c1C",
"CCCc1nnc2n1N=C(c1ccc(OC)c(OC)c1)CS2",
"CCCOc1ccc2[nH]c(NC(=O)OC)nc2c1",
"Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1"
] | [
"dfa122ea253d3e105dd282d1120276aae652c023050ce8ab05abb6d893a99d30",
"dbd32c90cf27c431af3ec1f30d148d24bdae5308394c61e5e8e717b57ed81c13",
"3d8f9fd3600f709952b56d4fa675b0c9ce6572ff06c772607e577a8220999152",
"10fe1bb4bf8e5ecce7db411f3d040516954b3078c8149f13ef13a8b92c339728",
"06a053b784fe9792331d189258cc91d2805... | 1 |
pubchem:755 | O=C(Nc1ccc(N2CCOCC2)cc1)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1 | 3600f2de91156e899a8c9d8efb86dc970159c9526fcc849015c90418c5c4ec6e | [
"CCOc1cccc(-c2nnc3n2N=C(c2cc(OC)ccc2OC)CS3)c1",
"COc1cc2c(cc1OC)C1=C(C#N)CC/C(=N\\S(=O)(=O)c3ccccc3)N1CC2",
"CCn1c(=O)c(C(=O)Nc2nc3ccccc3[nH]2)c(O)c2ccccc21",
"N#C/C(=C/c1ccc(N2CCCCCC2)o1)c1ccc(F)cc1",
"COc1ccc(-n2c(O)cc(NCc3ccncc3)c2O)cc1",
"COCCOC(O)c1[nH]c2cc(-c3ccccc3)cc(O)c2c1C",
"CN(C)c1nc(OCCNC(=... | [
"b99f60fca90ace32c93baf0bd5f7e2f0daf891256e073d7ac3a4d63ce3d09443",
"e4c0845e9af8462cf9191255d7e7db30fbcdcb19e8ed17dacdf3a9ca4347303c",
"02c70c6cef8bdd6a0dde8653cc2c3b0e8709fbf12a5794c6d142d50f0364570a",
"f2c50bb64ac5e6b97ca2979f32a5f1c8487d0411b2dafbb4332f865534515186",
"9370432817a13475f42e324f3755c71cbbc... | 1 |
pubchem:755 | COc1cccc(N2CCN(c3ncnc4c3[nH]c3ccc(F)cc34)CC2C)c1 | 2ee79873f7bea04683af2370e27e284f640cc8c0127e6d5cd6c1a634a139b298 | [
"CCOc1cccc(-c2nnc3n2N=C(c2cc(OC)ccc2OC)CS3)c1",
"COc1cc2c(cc1OC)C1=C(C#N)CC/C(=N\\S(=O)(=O)c3ccccc3)N1CC2",
"CCn1c(=O)c(C(=O)Nc2nc3ccccc3[nH]2)c(O)c2ccccc21",
"N#C/C(=C/c1ccc(N2CCCCCC2)o1)c1ccc(F)cc1",
"COc1ccc(-n2c(O)cc(NCc3ccncc3)c2O)cc1",
"COCCOC(O)c1[nH]c2cc(-c3ccccc3)cc(O)c2c1C",
"CN(C)c1nc(OCCNC(=... | [
"b99f60fca90ace32c93baf0bd5f7e2f0daf891256e073d7ac3a4d63ce3d09443",
"e4c0845e9af8462cf9191255d7e7db30fbcdcb19e8ed17dacdf3a9ca4347303c",
"02c70c6cef8bdd6a0dde8653cc2c3b0e8709fbf12a5794c6d142d50f0364570a",
"f2c50bb64ac5e6b97ca2979f32a5f1c8487d0411b2dafbb4332f865534515186",
"9370432817a13475f42e324f3755c71cbbc... | 1 |
pubchem:755 | COc1cccc(N2CCN(c3ncnc4c3[nH]c3ccc(F)cc34)CC2C)c1 | 2ee79873f7bea04683af2370e27e284f640cc8c0127e6d5cd6c1a634a139b298 | [
"COc1ccc(C2N(c3ccc(F)cc3)C(=O)C3CCCN32)cc1",
"CCOc1ccc(C2=Nn3c(nnc3-c3ccccc3OC)SC2)cc1",
"OCC12C=CC(O1)c1c2c(O)n(-c2ccc(-c3ccccc3)cc2)c1O",
"CC(C)=CCC(C)(C)CNC(=O)NC1CCCCC1",
"COC(=O)Nc1nc2cc(Sc3ccccc3)ccc2[nH]1",
"COc1cc2c(cc1OC)-c1cc(N3CCCc4ccccc43)nc(=O)n1CC2",
"COc1ccccc1-c1nnc2n1N=C(c1ccc(O)c(O)c1)... | [
"7b986698552c26f661b4eb75e69c7d0a3f7a9e60282357a916b3114a89fed9be",
"ad11925a13b68503fccf21254f365c9f5eda8f016f1ed8aa6ad26391c42a17d3",
"d4792800999662d0fce5328c578db0d5fda40e5d7e666c6bd5ce7ca0ab3e7d92",
"0a8e85eaca2f182920994b3ff3b0f624501dced027f518acfc6cce9d6ae7becf",
"dfa122ea253d3e105dd282d1120276aae65... | 1 |
pubchem:755 | CC(=O)Nc1cc(OC(C)=O)c2nonc2c1OC(C)=O | 021a90e0f20c3846699e46594fd8e01fa41705f9f6034072ffe4b1cc87b36795 | [
"COc1ccc(C2N(c3ccc(F)cc3)C(=O)C3CCCN32)cc1",
"CCOc1ccc(C2=Nn3c(nnc3-c3ccccc3OC)SC2)cc1",
"OCC12C=CC(O1)c1c2c(O)n(-c2ccc(-c3ccccc3)cc2)c1O",
"CC(C)=CCC(C)(C)CNC(=O)NC1CCCCC1",
"COC(=O)Nc1nc2cc(Sc3ccccc3)ccc2[nH]1",
"COc1cc2c(cc1OC)-c1cc(N3CCCc4ccccc43)nc(=O)n1CC2",
"COc1ccccc1-c1nnc2n1N=C(c1ccc(O)c(O)c1)... | [
"7b986698552c26f661b4eb75e69c7d0a3f7a9e60282357a916b3114a89fed9be",
"ad11925a13b68503fccf21254f365c9f5eda8f016f1ed8aa6ad26391c42a17d3",
"d4792800999662d0fce5328c578db0d5fda40e5d7e666c6bd5ce7ca0ab3e7d92",
"0a8e85eaca2f182920994b3ff3b0f624501dced027f518acfc6cce9d6ae7becf",
"dfa122ea253d3e105dd282d1120276aae65... | 1 |
pubchem:755 | CC(=O)Nc1cc(OC(C)=O)c2nonc2c1OC(C)=O | 021a90e0f20c3846699e46594fd8e01fa41705f9f6034072ffe4b1cc87b36795 | [
"CCCOCCOC(O)c1[nH]c2cc(-c3cc(OC)ccc3OC)cc(O)c2c1C",
"CCCc1nnc2n1N=C(c1ccc(OC)c(OC)c1)CS2",
"CCCOc1ccc2[nH]c(NC(=O)OC)nc2c1",
"Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1",
"CCOc1cccc(-c2nnc3n2N=C(c2cc(OC)ccc2OC)CS3)c1",
"COc1cc2c(cc1OC)C1=C(C#N)CC/C(=N\\S(=O)(=O)c3ccccc3)N1CC2",
"CCn1c(=O)c(C(=O)Nc2nc3ccccc3[nH]... | [
"10fe1bb4bf8e5ecce7db411f3d040516954b3078c8149f13ef13a8b92c339728",
"06a053b784fe9792331d189258cc91d28051f93911ec46211d80bc4ec0b74242",
"cd7abd12070d14fc59ee1e8ee093b3131b3e9405e4c694a71016e7204f03e4be",
"8d2c1ad079f78881205fbaeb1addcb02ac7888af511bf05c64dbcc938ec54da6",
"b99f60fca90ace32c93baf0bd5f7e2f0daf... | 1 |
pubchem:755 | COc1cccc(N2CCN(c3ncnc4c3cnn4-c3ccc(C)cc3C)CC2)c1 | 0d1bbb12f65db7f1bdd585d2f99452e055a1038f4f28ccfcb06c864659e9b338 | [
"CCCOCCOC(O)c1[nH]c2cc(-c3cc(OC)ccc3OC)cc(O)c2c1C",
"CCCc1nnc2n1N=C(c1ccc(OC)c(OC)c1)CS2",
"CCCOc1ccc2[nH]c(NC(=O)OC)nc2c1",
"Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1",
"CCOc1cccc(-c2nnc3n2N=C(c2cc(OC)ccc2OC)CS3)c1",
"COc1cc2c(cc1OC)C1=C(C#N)CC/C(=N\\S(=O)(=O)c3ccccc3)N1CC2",
"CCn1c(=O)c(C(=O)Nc2nc3ccccc3[nH]... | [
"10fe1bb4bf8e5ecce7db411f3d040516954b3078c8149f13ef13a8b92c339728",
"06a053b784fe9792331d189258cc91d28051f93911ec46211d80bc4ec0b74242",
"cd7abd12070d14fc59ee1e8ee093b3131b3e9405e4c694a71016e7204f03e4be",
"8d2c1ad079f78881205fbaeb1addcb02ac7888af511bf05c64dbcc938ec54da6",
"b99f60fca90ace32c93baf0bd5f7e2f0daf... | 1 |
pubchem:755 | COc1cccc(N2CCN(c3ncnc4c3cnn4-c3ccc(C)cc3C)CC2)c1 | 0d1bbb12f65db7f1bdd585d2f99452e055a1038f4f28ccfcb06c864659e9b338 | [
"N#C/C(=C/c1ccc(N2CCCCCC2)o1)c1ccc(F)cc1",
"COc1ccc(-n2c(O)cc(NCc3ccncc3)c2O)cc1",
"COCCOC(O)c1[nH]c2cc(-c3ccccc3)cc(O)c2c1C",
"CN(C)c1nc(OCCNC(=O)COc2ccc(Cl)cc2Cl)nc(N2CCCCC2)n1",
"COc1ccc(C2N(c3ccc(F)cc3)C(=O)C3CCCN32)cc1",
"CCOc1ccc(C2=Nn3c(nnc3-c3ccccc3OC)SC2)cc1",
"OCC12C=CC(O1)c1c2c(O)n(-c2ccc(-c3... | [
"f2c50bb64ac5e6b97ca2979f32a5f1c8487d0411b2dafbb4332f865534515186",
"9370432817a13475f42e324f3755c71cbbcaeb42257caf366ee3222423513da1",
"220a577b7794e295d6f101c1e14a1b65862fef5b50763fdd2d8f658b614fa553",
"4c3e873d25884876c42f8eca016e727517c2d4217c730df5ce4370901df2ce1e",
"7b986698552c26f661b4eb75e69c7d0a3f7... | 1 |
pubchem:755 | CCC(NC(=O)Nc1nnc(C(F)(F)F)s1)(C(F)(F)F)C(F)(F)F | dfde23deb4add415ffe548a2d119339ef41c6f30a94421a91e158f0ef94c6297 | [
"N#C/C(=C/c1ccc(N2CCCCCC2)o1)c1ccc(F)cc1",
"COc1ccc(-n2c(O)cc(NCc3ccncc3)c2O)cc1",
"COCCOC(O)c1[nH]c2cc(-c3ccccc3)cc(O)c2c1C",
"CN(C)c1nc(OCCNC(=O)COc2ccc(Cl)cc2Cl)nc(N2CCCCC2)n1",
"COc1ccc(C2N(c3ccc(F)cc3)C(=O)C3CCCN32)cc1",
"CCOc1ccc(C2=Nn3c(nnc3-c3ccccc3OC)SC2)cc1",
"OCC12C=CC(O1)c1c2c(O)n(-c2ccc(-c3... | [
"f2c50bb64ac5e6b97ca2979f32a5f1c8487d0411b2dafbb4332f865534515186",
"9370432817a13475f42e324f3755c71cbbcaeb42257caf366ee3222423513da1",
"220a577b7794e295d6f101c1e14a1b65862fef5b50763fdd2d8f658b614fa553",
"4c3e873d25884876c42f8eca016e727517c2d4217c730df5ce4370901df2ce1e",
"7b986698552c26f661b4eb75e69c7d0a3f7... | 1 |
pubchem:755 | CCC(NC(=O)Nc1nnc(C(F)(F)F)s1)(C(F)(F)F)C(F)(F)F | dfde23deb4add415ffe548a2d119339ef41c6f30a94421a91e158f0ef94c6297 | [
"CC(C)=CCC(C)(C)CNC(=O)NC1CCCCC1",
"COC(=O)Nc1nc2cc(Sc3ccccc3)ccc2[nH]1",
"COc1cc2c(cc1OC)-c1cc(N3CCCc4ccccc43)nc(=O)n1CC2",
"COc1ccccc1-c1nnc2n1N=C(c1ccc(O)c(O)c1)CS2",
"CCCOCCOC(O)c1[nH]c2cc(-c3cc(OC)ccc3OC)cc(O)c2c1C",
"CCCc1nnc2n1N=C(c1ccc(OC)c(OC)c1)CS2",
"CCCOc1ccc2[nH]c(NC(=O)OC)nc2c1"
] | [
"0a8e85eaca2f182920994b3ff3b0f624501dced027f518acfc6cce9d6ae7becf",
"dfa122ea253d3e105dd282d1120276aae652c023050ce8ab05abb6d893a99d30",
"dbd32c90cf27c431af3ec1f30d148d24bdae5308394c61e5e8e717b57ed81c13",
"3d8f9fd3600f709952b56d4fa675b0c9ce6572ff06c772607e577a8220999152",
"10fe1bb4bf8e5ecce7db411f3d040516954... | 1 |
pubchem:755 | Clc1ccc(-n2nnnc2Sc2ncnc3sccc23)cc1 | f56d3915f76643a4d9c5d9a624d24934e2c34417f33db4de455cb431f2e2c2b7 | [
"CC(C)=CCC(C)(C)CNC(=O)NC1CCCCC1",
"COC(=O)Nc1nc2cc(Sc3ccccc3)ccc2[nH]1",
"COc1cc2c(cc1OC)-c1cc(N3CCCc4ccccc43)nc(=O)n1CC2",
"COc1ccccc1-c1nnc2n1N=C(c1ccc(O)c(O)c1)CS2",
"CCCOCCOC(O)c1[nH]c2cc(-c3cc(OC)ccc3OC)cc(O)c2c1C",
"CCCc1nnc2n1N=C(c1ccc(OC)c(OC)c1)CS2",
"CCCOc1ccc2[nH]c(NC(=O)OC)nc2c1"
] | [
"0a8e85eaca2f182920994b3ff3b0f624501dced027f518acfc6cce9d6ae7becf",
"dfa122ea253d3e105dd282d1120276aae652c023050ce8ab05abb6d893a99d30",
"dbd32c90cf27c431af3ec1f30d148d24bdae5308394c61e5e8e717b57ed81c13",
"3d8f9fd3600f709952b56d4fa675b0c9ce6572ff06c772607e577a8220999152",
"10fe1bb4bf8e5ecce7db411f3d040516954... | 1 |
pubchem:755 | Clc1ccc(-n2nnnc2Sc2ncnc3sccc23)cc1 | f56d3915f76643a4d9c5d9a624d24934e2c34417f33db4de455cb431f2e2c2b7 | [
"Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1",
"CCOc1cccc(-c2nnc3n2N=C(c2cc(OC)ccc2OC)CS3)c1",
"COc1cc2c(cc1OC)C1=C(C#N)CC/C(=N\\S(=O)(=O)c3ccccc3)N1CC2",
"CCn1c(=O)c(C(=O)Nc2nc3ccccc3[nH]2)c(O)c2ccccc21",
"N#C/C(=C/c1ccc(N2CCCCCC2)o1)c1ccc(F)cc1",
"COc1ccc(-n2c(O)cc(NCc3ccncc3)c2O)cc1",
"COCCOC(O)c1[nH]c2cc(-c3... | [
"8d2c1ad079f78881205fbaeb1addcb02ac7888af511bf05c64dbcc938ec54da6",
"b99f60fca90ace32c93baf0bd5f7e2f0daf891256e073d7ac3a4d63ce3d09443",
"e4c0845e9af8462cf9191255d7e7db30fbcdcb19e8ed17dacdf3a9ca4347303c",
"02c70c6cef8bdd6a0dde8653cc2c3b0e8709fbf12a5794c6d142d50f0364570a",
"f2c50bb64ac5e6b97ca2979f32a5f1c8487... | 1 |
pubchem:755 | COC(=O)/C(=C1/Oc2cc(C)oc(=O)c2S1)C(F)(F)F | 9fba4fe2decff621acd22d628d893fb265e401f6519b134a0c13c3a8ba679894 | [
"Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1",
"CCOc1cccc(-c2nnc3n2N=C(c2cc(OC)ccc2OC)CS3)c1",
"COc1cc2c(cc1OC)C1=C(C#N)CC/C(=N\\S(=O)(=O)c3ccccc3)N1CC2",
"CCn1c(=O)c(C(=O)Nc2nc3ccccc3[nH]2)c(O)c2ccccc21",
"N#C/C(=C/c1ccc(N2CCCCCC2)o1)c1ccc(F)cc1",
"COc1ccc(-n2c(O)cc(NCc3ccncc3)c2O)cc1",
"COCCOC(O)c1[nH]c2cc(-c3... | [
"8d2c1ad079f78881205fbaeb1addcb02ac7888af511bf05c64dbcc938ec54da6",
"b99f60fca90ace32c93baf0bd5f7e2f0daf891256e073d7ac3a4d63ce3d09443",
"e4c0845e9af8462cf9191255d7e7db30fbcdcb19e8ed17dacdf3a9ca4347303c",
"02c70c6cef8bdd6a0dde8653cc2c3b0e8709fbf12a5794c6d142d50f0364570a",
"f2c50bb64ac5e6b97ca2979f32a5f1c8487... | 1 |
pubchem:755 | COC(=O)/C(=C1/Oc2cc(C)oc(=O)c2S1)C(F)(F)F | 9fba4fe2decff621acd22d628d893fb265e401f6519b134a0c13c3a8ba679894 | [
"CN(C)c1nc(OCCNC(=O)COc2ccc(Cl)cc2Cl)nc(N2CCCCC2)n1",
"COc1ccc(C2N(c3ccc(F)cc3)C(=O)C3CCCN32)cc1",
"CCOc1ccc(C2=Nn3c(nnc3-c3ccccc3OC)SC2)cc1",
"OCC12C=CC(O1)c1c2c(O)n(-c2ccc(-c3ccccc3)cc2)c1O",
"CC(C)=CCC(C)(C)CNC(=O)NC1CCCCC1",
"COC(=O)Nc1nc2cc(Sc3ccccc3)ccc2[nH]1",
"COc1cc2c(cc1OC)-c1cc(N3CCCc4ccccc43... | [
"4c3e873d25884876c42f8eca016e727517c2d4217c730df5ce4370901df2ce1e",
"7b986698552c26f661b4eb75e69c7d0a3f7a9e60282357a916b3114a89fed9be",
"ad11925a13b68503fccf21254f365c9f5eda8f016f1ed8aa6ad26391c42a17d3",
"d4792800999662d0fce5328c578db0d5fda40e5d7e666c6bd5ce7ca0ab3e7d92",
"0a8e85eaca2f182920994b3ff3b0f624501... | 1 |
pubchem:755 | O=S1(=O)C=C(Sc2nnc(-c3ccccc3)o2)c2ccccc21 | daf535a34f85b5708342a56c394ae84e6b6091713174924d8257a23af0933070 | [
"CN(C)c1nc(OCCNC(=O)COc2ccc(Cl)cc2Cl)nc(N2CCCCC2)n1",
"COc1ccc(C2N(c3ccc(F)cc3)C(=O)C3CCCN32)cc1",
"CCOc1ccc(C2=Nn3c(nnc3-c3ccccc3OC)SC2)cc1",
"OCC12C=CC(O1)c1c2c(O)n(-c2ccc(-c3ccccc3)cc2)c1O",
"CC(C)=CCC(C)(C)CNC(=O)NC1CCCCC1",
"COC(=O)Nc1nc2cc(Sc3ccccc3)ccc2[nH]1",
"COc1cc2c(cc1OC)-c1cc(N3CCCc4ccccc43... | [
"4c3e873d25884876c42f8eca016e727517c2d4217c730df5ce4370901df2ce1e",
"7b986698552c26f661b4eb75e69c7d0a3f7a9e60282357a916b3114a89fed9be",
"ad11925a13b68503fccf21254f365c9f5eda8f016f1ed8aa6ad26391c42a17d3",
"d4792800999662d0fce5328c578db0d5fda40e5d7e666c6bd5ce7ca0ab3e7d92",
"0a8e85eaca2f182920994b3ff3b0f624501... | 1 |
pubchem:755 | O=S1(=O)C=C(Sc2nnc(-c3ccccc3)o2)c2ccccc21 | daf535a34f85b5708342a56c394ae84e6b6091713174924d8257a23af0933070 | [
"COc1ccccc1-c1nnc2n1N=C(c1ccc(O)c(O)c1)CS2",
"CCCOCCOC(O)c1[nH]c2cc(-c3cc(OC)ccc3OC)cc(O)c2c1C",
"CCCc1nnc2n1N=C(c1ccc(OC)c(OC)c1)CS2",
"CCCOc1ccc2[nH]c(NC(=O)OC)nc2c1",
"Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1",
"CCOc1cccc(-c2nnc3n2N=C(c2cc(OC)ccc2OC)CS3)c1",
"COc1cc2c(cc1OC)C1=C(C#N)CC/C(=N\\S(=O)(=O)c3ccc... | [
"3d8f9fd3600f709952b56d4fa675b0c9ce6572ff06c772607e577a8220999152",
"10fe1bb4bf8e5ecce7db411f3d040516954b3078c8149f13ef13a8b92c339728",
"06a053b784fe9792331d189258cc91d28051f93911ec46211d80bc4ec0b74242",
"cd7abd12070d14fc59ee1e8ee093b3131b3e9405e4c694a71016e7204f03e4be",
"8d2c1ad079f78881205fbaeb1addcb02ac7... | 1 |
pubchem:755 | CS(=O)(=O)c1nc(-c2ccco2)cc(C(F)(F)F)n1 | 8eb4f96f4e9623fed9b2358f743f121d885f1375e9cfc9391b5ea308f4880053 | [
"COc1ccccc1-c1nnc2n1N=C(c1ccc(O)c(O)c1)CS2",
"CCCOCCOC(O)c1[nH]c2cc(-c3cc(OC)ccc3OC)cc(O)c2c1C",
"CCCc1nnc2n1N=C(c1ccc(OC)c(OC)c1)CS2",
"CCCOc1ccc2[nH]c(NC(=O)OC)nc2c1",
"Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1",
"CCOc1cccc(-c2nnc3n2N=C(c2cc(OC)ccc2OC)CS3)c1",
"COc1cc2c(cc1OC)C1=C(C#N)CC/C(=N\\S(=O)(=O)c3ccc... | [
"3d8f9fd3600f709952b56d4fa675b0c9ce6572ff06c772607e577a8220999152",
"10fe1bb4bf8e5ecce7db411f3d040516954b3078c8149f13ef13a8b92c339728",
"06a053b784fe9792331d189258cc91d28051f93911ec46211d80bc4ec0b74242",
"cd7abd12070d14fc59ee1e8ee093b3131b3e9405e4c694a71016e7204f03e4be",
"8d2c1ad079f78881205fbaeb1addcb02ac7... | 1 |
pubchem:755 | CS(=O)(=O)c1nc(-c2ccco2)cc(C(F)(F)F)n1 | 8eb4f96f4e9623fed9b2358f743f121d885f1375e9cfc9391b5ea308f4880053 | [
"CCn1c(=O)c(C(=O)Nc2nc3ccccc3[nH]2)c(O)c2ccccc21",
"N#C/C(=C/c1ccc(N2CCCCCC2)o1)c1ccc(F)cc1",
"COc1ccc(-n2c(O)cc(NCc3ccncc3)c2O)cc1",
"COCCOC(O)c1[nH]c2cc(-c3ccccc3)cc(O)c2c1C",
"CN(C)c1nc(OCCNC(=O)COc2ccc(Cl)cc2Cl)nc(N2CCCCC2)n1",
"COc1ccc(C2N(c3ccc(F)cc3)C(=O)C3CCCN32)cc1",
"CCOc1ccc(C2=Nn3c(nnc3-c3cc... | [
"02c70c6cef8bdd6a0dde8653cc2c3b0e8709fbf12a5794c6d142d50f0364570a",
"f2c50bb64ac5e6b97ca2979f32a5f1c8487d0411b2dafbb4332f865534515186",
"9370432817a13475f42e324f3755c71cbbcaeb42257caf366ee3222423513da1",
"220a577b7794e295d6f101c1e14a1b65862fef5b50763fdd2d8f658b614fa553",
"4c3e873d25884876c42f8eca016e727517c... | 1 |
pubchem:755 | CCn1nc(-c2cccs2)nc2c(=O)n(C)c(=O)nc1-2 | 4b16088019750493374bd971156eafb0fd48804717d1f0d0783b5b8c0b603452 | [
"CCn1c(=O)c(C(=O)Nc2nc3ccccc3[nH]2)c(O)c2ccccc21",
"N#C/C(=C/c1ccc(N2CCCCCC2)o1)c1ccc(F)cc1",
"COc1ccc(-n2c(O)cc(NCc3ccncc3)c2O)cc1",
"COCCOC(O)c1[nH]c2cc(-c3ccccc3)cc(O)c2c1C",
"CN(C)c1nc(OCCNC(=O)COc2ccc(Cl)cc2Cl)nc(N2CCCCC2)n1",
"COc1ccc(C2N(c3ccc(F)cc3)C(=O)C3CCCN32)cc1",
"CCOc1ccc(C2=Nn3c(nnc3-c3cc... | [
"02c70c6cef8bdd6a0dde8653cc2c3b0e8709fbf12a5794c6d142d50f0364570a",
"f2c50bb64ac5e6b97ca2979f32a5f1c8487d0411b2dafbb4332f865534515186",
"9370432817a13475f42e324f3755c71cbbcaeb42257caf366ee3222423513da1",
"220a577b7794e295d6f101c1e14a1b65862fef5b50763fdd2d8f658b614fa553",
"4c3e873d25884876c42f8eca016e727517c... | 1 |
pubchem:755 | CCn1nc(-c2cccs2)nc2c(=O)n(C)c(=O)nc1-2 | 4b16088019750493374bd971156eafb0fd48804717d1f0d0783b5b8c0b603452 | [
"OCC12C=CC(O1)c1c2c(O)n(-c2ccc(-c3ccccc3)cc2)c1O",
"CC(C)=CCC(C)(C)CNC(=O)NC1CCCCC1",
"COC(=O)Nc1nc2cc(Sc3ccccc3)ccc2[nH]1",
"COc1cc2c(cc1OC)-c1cc(N3CCCc4ccccc43)nc(=O)n1CC2",
"COc1ccccc1-c1nnc2n1N=C(c1ccc(O)c(O)c1)CS2",
"CCCOCCOC(O)c1[nH]c2cc(-c3cc(OC)ccc3OC)cc(O)c2c1C",
"CCCc1nnc2n1N=C(c1ccc(OC)c(OC)c... | [
"d4792800999662d0fce5328c578db0d5fda40e5d7e666c6bd5ce7ca0ab3e7d92",
"0a8e85eaca2f182920994b3ff3b0f624501dced027f518acfc6cce9d6ae7becf",
"dfa122ea253d3e105dd282d1120276aae652c023050ce8ab05abb6d893a99d30",
"dbd32c90cf27c431af3ec1f30d148d24bdae5308394c61e5e8e717b57ed81c13",
"3d8f9fd3600f709952b56d4fa675b0c9ce6... | 1 |
pubchem:778 | CSc1ccc(/C=C/C(=O)c2ccc(NC(C)=O)cc2)cc1 | 35851a87d5767a74a8b59c1dda9add9c22de897eeae065f5d10db1e8ac6f26e4 | [
"COc1cccc(C(=O)CC=Nc2ccc(S(=O)(=O)Nc3cccc(C(C)=O)c3)cc2)c1",
"COc1ccc(C(=O)NN=Cc2cc3ccccc3[nH]c2=S)cc1",
"O=c1[nH]c(SCc2cccc(Cl)c2)nc2c1CCCC2",
"CC(=O)c1c(C)[nH]c(C)c1C(C)=O",
"CCOC(=O)N1CCN(C(=O)c2ccc3c(=O)n(CCc4ccccc4)c(=O)[nH]c3c2)CC1",
"COc1cccc(-c2nc(NC(C)C)c3ccccc3n2)c1O",
"COc1ccc2cc(/C=C/C(=O)c3... | [
"1658a2d7f79369b6dacfbdc8adf49e1b6821c13377feb67f1bce86d9f87714ab",
"87c392e11471c4be11242922f3d06f00f22814a95d4cb38257184559f213aaec",
"3560922f7971054c86476d801b4315f3231a504421e5e3201c943aeae703065a",
"fa11c5d8fae817b5f90b0b43a4cd121ff2522c0e316954627871a9fe129beb1a",
"dbf17ab3b272ded9f2eed855db2ab4f9f5e... | 1 |
pubchem:778 | CSc1ccc(/C=C/C(=O)c2ccc(NC(C)=O)cc2)cc1 | 35851a87d5767a74a8b59c1dda9add9c22de897eeae065f5d10db1e8ac6f26e4 | [
"O=C1NC2(CCCCC2)Oc2ccccc21",
"Cn1c2c(c(=O)[nH]c1=O)C(NC(=O)c1ccco1)(C(F)(F)F)C(=O)N2",
"O=C(Nc1ccc(C(=O)N2CCCC2)cc1)c1ccccc1F",
"O=C(OCCN1C(=O)c2ccccc2C1=O)c1cccs1",
"CCOc1ccc(C(C)=O)cc1CN1C(=O)NC2(CCCCC2C)C1=O",
"O=C(N=C1NCCS1)C1COc2ccccc2O1",
"Cc1csc(NC(=O)c2ccccc2[N+](=O)[O-])n1"
] | [
"1ebe15fb915e6b563bfdda571fb003ebd2852ed885d7120cdda788325c5a400d",
"a165bf096c583ae1e394ff6d28916f2d33c4540f24f9701ebe4ebe4c011993e6",
"8af830a79f5e9bc2f252f4b4c8e87b2bf3ba8dd91b0b67caf4ce0626adb79dcc",
"496b3c9eae0e2d7f5aedd3c9c14e229c04be8ab87f146f90f3b1b67dbab40c21",
"13fed44152a5adf5051de577b91bd967969... | 1 |
pubchem:778 | O=C(c1ccc(Br)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1 | 667f332e43b1fd3f8a881d2e676950f982dbb1a7681fb5fecb96202c985d4cb2 | [
"O=C1NC2(CCCCC2)Oc2ccccc21",
"Cn1c2c(c(=O)[nH]c1=O)C(NC(=O)c1ccco1)(C(F)(F)F)C(=O)N2",
"O=C(Nc1ccc(C(=O)N2CCCC2)cc1)c1ccccc1F",
"O=C(OCCN1C(=O)c2ccccc2C1=O)c1cccs1",
"CCOc1ccc(C(C)=O)cc1CN1C(=O)NC2(CCCCC2C)C1=O",
"O=C(N=C1NCCS1)C1COc2ccccc2O1",
"Cc1csc(NC(=O)c2ccccc2[N+](=O)[O-])n1"
] | [
"1ebe15fb915e6b563bfdda571fb003ebd2852ed885d7120cdda788325c5a400d",
"a165bf096c583ae1e394ff6d28916f2d33c4540f24f9701ebe4ebe4c011993e6",
"8af830a79f5e9bc2f252f4b4c8e87b2bf3ba8dd91b0b67caf4ce0626adb79dcc",
"496b3c9eae0e2d7f5aedd3c9c14e229c04be8ab87f146f90f3b1b67dbab40c21",
"13fed44152a5adf5051de577b91bd967969... | 1 |
pubchem:778 | O=C(c1ccc(Br)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1 | 667f332e43b1fd3f8a881d2e676950f982dbb1a7681fb5fecb96202c985d4cb2 | [
"CN1/C(=C/C(=O)c2nc(S(C)(=O)=O)ncc2Cl)C(C)(C)c2ccccc21",
"O=C(c1ccc(Cl)cc1)c1c[nH]c(C(=O)C(Cl)(Cl)Cl)c1",
"CC(C(=O)Nc1ccc(N2CCOCC2)cc1)N1C(=O)c2ccccc2C1=O",
"CN(C)c1ccc(C(C(=O)NC(C)(C)C)N(C(=O)c2csnn2)C2CC2)cc1",
"O=C(Nc1ccccc1)Nc1nncs1",
"O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(-n2c(O)c3c(c2O)C2C=CC3C2)cc1",... | [
"8d4f432be0ed69cead769c46b46feb794e820c831a4d18439a081ccf9de09532",
"113cf8de1672b1d194d7fefb71c4d549795c13c99a40a7fb1e5f49fae3778ff7",
"e62a26194a567c6fb1e6aeefeda281d46e40a21130dfe2a81a0b538af4f33107",
"fa967d4ac99c87567528ea96c48a9987be6aeee2e71582d116dc495822ee06a8",
"8039fa9a8ab8636a26b4d6709ccc35b5a30... | 1 |
pubchem:778 | CC1(C)NC(=O)N(CCOCCOc2ccc3ccccc3c2Br)C1=O | b587768c43ec855e38b63244185601d7133cded8abd09e7eef847948680a80be | [
"CN1/C(=C/C(=O)c2nc(S(C)(=O)=O)ncc2Cl)C(C)(C)c2ccccc21",
"O=C(c1ccc(Cl)cc1)c1c[nH]c(C(=O)C(Cl)(Cl)Cl)c1",
"CC(C(=O)Nc1ccc(N2CCOCC2)cc1)N1C(=O)c2ccccc2C1=O",
"CN(C)c1ccc(C(C(=O)NC(C)(C)C)N(C(=O)c2csnn2)C2CC2)cc1",
"O=C(Nc1ccccc1)Nc1nncs1",
"O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(-n2c(O)c3c(c2O)C2C=CC3C2)cc1",... | [
"8d4f432be0ed69cead769c46b46feb794e820c831a4d18439a081ccf9de09532",
"113cf8de1672b1d194d7fefb71c4d549795c13c99a40a7fb1e5f49fae3778ff7",
"e62a26194a567c6fb1e6aeefeda281d46e40a21130dfe2a81a0b538af4f33107",
"fa967d4ac99c87567528ea96c48a9987be6aeee2e71582d116dc495822ee06a8",
"8039fa9a8ab8636a26b4d6709ccc35b5a30... | 1 |
pubchem:778 | CC1(C)NC(=O)N(CCOCCOc2ccc3ccccc3c2Br)C1=O | b587768c43ec855e38b63244185601d7133cded8abd09e7eef847948680a80be | [
"CCOC(=O)N1CCN(C(=O)c2ccccc2NC(=O)c2ccc(OC)cc2)CC1",
"COCCn1cnc2cc(C)c(C)cc21",
"CCCCOC(=O)c1ccc(NC(=O)c2cnc3n(c2=O)CCS3)cc1",
"CCN1CCC2(CCNC2)C1",
"Cc1ccccc1C(=O)Nc1sc(C)c(C)c1C(=O)c1ccccc1",
"O=C(NCc1ccccc1)C(c1cccnc1)N(Cc1ccco1)C(=O)c1ccccn1",
"Cc1cc(C)n2c(SCc3cccs3)nnc2n1"
] | [
"6e1defb2f765c0a76cd563086b4e76f76f633a2ce7dff157534a1243555f0175",
"276d4fde5d00b2e32e77f3ea53189a4867d95b951fa8fab9f118ffe1377d1780",
"f029f73116fbf8900a7442de78815cd0ae9090ccbb525f893b311d1750faeace",
"f97738a09f930164a20a8f9f1fd7f94f8c16f9e62675baa661bed8328451a4d8",
"2b773c5b37d9f6fa3feaf21196bacf9452b... | 1 |
pubchem:778 | COc1ccc(CNC(=O)Nc2ccc(OC)cc2)cc1 | 343688d1993cc5277c7bb09dca16939e555df3ad9f40d23837d432a514143ced | [
"CCOC(=O)N1CCN(C(=O)c2ccccc2NC(=O)c2ccc(OC)cc2)CC1",
"COCCn1cnc2cc(C)c(C)cc21",
"CCCCOC(=O)c1ccc(NC(=O)c2cnc3n(c2=O)CCS3)cc1",
"CCN1CCC2(CCNC2)C1",
"Cc1ccccc1C(=O)Nc1sc(C)c(C)c1C(=O)c1ccccc1",
"O=C(NCc1ccccc1)C(c1cccnc1)N(Cc1ccco1)C(=O)c1ccccn1",
"Cc1cc(C)n2c(SCc3cccs3)nnc2n1"
] | [
"6e1defb2f765c0a76cd563086b4e76f76f633a2ce7dff157534a1243555f0175",
"276d4fde5d00b2e32e77f3ea53189a4867d95b951fa8fab9f118ffe1377d1780",
"f029f73116fbf8900a7442de78815cd0ae9090ccbb525f893b311d1750faeace",
"f97738a09f930164a20a8f9f1fd7f94f8c16f9e62675baa661bed8328451a4d8",
"2b773c5b37d9f6fa3feaf21196bacf9452b... | 1 |
pubchem:778 | COc1ccc(CNC(=O)Nc2ccc(OC)cc2)cc1 | 343688d1993cc5277c7bb09dca16939e555df3ad9f40d23837d432a514143ced | [
"O=C(CCCn1c(=S)[nH]c2ccccc2c1=O)NCc1ccco1",
"COC(=O)c1oc2ccc(Cl)cc2c1NC(C)=O",
"CC(C)Oc1ccc(Cc2cc(O)[nH]c2O)cc1",
"CCn1c(O)cc(N2CCN(c3ccc(OC)cc3)CC2)c1O",
"Nc1nonc1C(=O)OCC(=O)N1CCCCC1",
"Cc1ccc(-n2nnc3c(SCC(=O)NCC4CCCO4)ncnc32)cc1",
"O=C(Cc1c(O)[nH]c2ccccc2c1=O)NCc1ccccc1"
] | [
"f4a71f9bfc1a03a67e4b04354fb75fc9ef4037078796bae1a1c197b921f2d903",
"2be69229ee75d14092de2be5d9718b76aaa7eb9a1f887b5437338922a20b367e",
"5d9facc0889dd10b87ad80ba43534b40a8844ff3e6f3fad58a98cb6b2b35c711",
"0cea883f7ffa84293f86b5468e731f522975e51a0784e159d58e301085913c93",
"55f79f25e5d67026460678200c7c9e3d844... | 1 |
pubchem:778 | CCOC(=O)C1CCCCN1Cc1ccc(F)cc1 | 3fcb54864a8819f939935fb9b5c6e2fa1bfacd418c9ce0f9a1c318147dfb1a13 | [
"O=C(CCCn1c(=S)[nH]c2ccccc2c1=O)NCc1ccco1",
"COC(=O)c1oc2ccc(Cl)cc2c1NC(C)=O",
"CC(C)Oc1ccc(Cc2cc(O)[nH]c2O)cc1",
"CCn1c(O)cc(N2CCN(c3ccc(OC)cc3)CC2)c1O",
"Nc1nonc1C(=O)OCC(=O)N1CCCCC1",
"Cc1ccc(-n2nnc3c(SCC(=O)NCC4CCCO4)ncnc32)cc1",
"O=C(Cc1c(O)[nH]c2ccccc2c1=O)NCc1ccccc1"
] | [
"f4a71f9bfc1a03a67e4b04354fb75fc9ef4037078796bae1a1c197b921f2d903",
"2be69229ee75d14092de2be5d9718b76aaa7eb9a1f887b5437338922a20b367e",
"5d9facc0889dd10b87ad80ba43534b40a8844ff3e6f3fad58a98cb6b2b35c711",
"0cea883f7ffa84293f86b5468e731f522975e51a0784e159d58e301085913c93",
"55f79f25e5d67026460678200c7c9e3d844... | 1 |
pubchem:778 | CCOC(=O)C1CCCCN1Cc1ccc(F)cc1 | 3fcb54864a8819f939935fb9b5c6e2fa1bfacd418c9ce0f9a1c318147dfb1a13 | [
"CCC(=O)Nc1nc2ccccc2n1CCN1CCOCC1",
"Cc1ccn2cc(C(=O)Nc3nnc(C)s3)nc2c1",
"Cn1c(=O)n(C)c2cc(S(=O)(=O)NCCO)ccc21",
"C=CCN(C(=O)CCC(=O)Nc1cc(C)on1)C(C(=O)NC(C)(C)C)c1cccc(OC)c1OC",
"O=c1c(C=Nc2ccc(Cl)cc2)c[nH]n1-c1cccc(Cl)n1",
"CC(C)(C)NC(=O)COC(=O)c1cncc(Br)c1",
"CCOc1ccc(-n2nnc3c(=O)n(CC(=O)c4ccccc4)cnc32)... | [
"acd0c2c787407f40768646baef85b406fe9d6a272a92c46b8398b06a97bdfd89",
"cd29415fe2626828fe0bfd25d892726229062c51295e4d56bbff629f1027f11f",
"5681097c047f7f0a21b5ee84d42b08452b268bc9062ee8004e9590767605e5cb",
"0347abd58122be04e901229811e0b638c2dcac698372c881b36712afec715cd5",
"b2614153c0b9dc06e805be9798b36cc02e3... | 1 |
pubchem:778 | CCOC(=O)C(NC(=O)c1ccccc1)(Nc1cc(C)on1)C(F)(F)F | b941df3a97a9ed68ff50320d24d3d5d1430539dfa2bf1880b0eaadc539a12931 | [
"CCC(=O)Nc1nc2ccccc2n1CCN1CCOCC1",
"Cc1ccn2cc(C(=O)Nc3nnc(C)s3)nc2c1",
"Cn1c(=O)n(C)c2cc(S(=O)(=O)NCCO)ccc21",
"C=CCN(C(=O)CCC(=O)Nc1cc(C)on1)C(C(=O)NC(C)(C)C)c1cccc(OC)c1OC",
"O=c1c(C=Nc2ccc(Cl)cc2)c[nH]n1-c1cccc(Cl)n1",
"CC(C)(C)NC(=O)COC(=O)c1cncc(Br)c1",
"CCOc1ccc(-n2nnc3c(=O)n(CC(=O)c4ccccc4)cnc32)... | [
"acd0c2c787407f40768646baef85b406fe9d6a272a92c46b8398b06a97bdfd89",
"cd29415fe2626828fe0bfd25d892726229062c51295e4d56bbff629f1027f11f",
"5681097c047f7f0a21b5ee84d42b08452b268bc9062ee8004e9590767605e5cb",
"0347abd58122be04e901229811e0b638c2dcac698372c881b36712afec715cd5",
"b2614153c0b9dc06e805be9798b36cc02e3... | 1 |
pubchem:778 | CCOC(=O)C(NC(=O)c1ccccc1)(Nc1cc(C)on1)C(F)(F)F | b941df3a97a9ed68ff50320d24d3d5d1430539dfa2bf1880b0eaadc539a12931 | [
"CCCCCC=C(C)c1sc(=S)[nH]c1O",
"Cc1ccc(-c2nsc3c(N4CCN(C(=O)c5ccco5)CC4)ncnc23)cc1",
"Fc1ccccc1N1CCN(CCCNc2ccc3nncn3n2)CC1",
"Cc1cc(C(F)(F)F)n2nc(-c3sccc3-n3cccc3)cc2n1",
"CCCOc1ccc2oc(=O)c3c(c2c1)CCCN3C(=O)CN1CCCC(C(=O)OCC)C1",
"CCC(C)N=Cc1c(O)[nH]c(=O)n(-c2ccccc2)c1=O",
"N#CC(=Cc1ccc(F)cc1)c1n[nH]c(Cn2c... | [
"1d26c71dc8226a1f85185ccc14c1cdc0ee568db182a915fd585ec9c80b2f31f9",
"7697673e1b1c21058b26ce2e75bf97c5651266e6c2a5f5f96185c7724582c5fe",
"ce631bdd1aba959c9087bf6fc7f3ba35c53b9cc5b08219446f6b5d85a0250c23",
"91fd287a71fbf19c6229295c0620eb03270ba570def99627c9a94c20498dc04a",
"5fb151b49d8374c8c1659deded558aeb534... | 1 |
pubchem:778 | COc1ccc(CN2CCN(C(=O)c3cccs3)CC2)cc1 | 5d6c64944a9a4e7d2aeec5b93d826cc199d89d9d25fcac1674d87b67fae37d10 | [
"CCCCCC=C(C)c1sc(=S)[nH]c1O",
"Cc1ccc(-c2nsc3c(N4CCN(C(=O)c5ccco5)CC4)ncnc23)cc1",
"Fc1ccccc1N1CCN(CCCNc2ccc3nncn3n2)CC1",
"Cc1cc(C(F)(F)F)n2nc(-c3sccc3-n3cccc3)cc2n1",
"CCCOc1ccc2oc(=O)c3c(c2c1)CCCN3C(=O)CN1CCCC(C(=O)OCC)C1",
"CCC(C)N=Cc1c(O)[nH]c(=O)n(-c2ccccc2)c1=O",
"N#CC(=Cc1ccc(F)cc1)c1n[nH]c(Cn2c... | [
"1d26c71dc8226a1f85185ccc14c1cdc0ee568db182a915fd585ec9c80b2f31f9",
"7697673e1b1c21058b26ce2e75bf97c5651266e6c2a5f5f96185c7724582c5fe",
"ce631bdd1aba959c9087bf6fc7f3ba35c53b9cc5b08219446f6b5d85a0250c23",
"91fd287a71fbf19c6229295c0620eb03270ba570def99627c9a94c20498dc04a",
"5fb151b49d8374c8c1659deded558aeb534... | 1 |
pubchem:778 | COc1ccc(CN2CCN(C(=O)c3cccs3)CC2)cc1 | 5d6c64944a9a4e7d2aeec5b93d826cc199d89d9d25fcac1674d87b67fae37d10 | [
"CCN(CC)C(=O)CSc1nc(=O)c2ccccc2[nH]1",
"O=C(NC(C(=O)NCCN1CCOCC1)C12CC3CC(CC(C3)C1)C2)C1CCCCC1",
"CCN1CC2([N+](=O)[O-])C=CC(=O)C([N+](=O)[O-])(C1)C2CC(=O)c1ccccc1",
"Cc1nnc(NC(=O)Nc2cccc(Cl)c2)s1",
"Cc1nn(-c2ccccc2)c2c1C(=O)NC(=O)C(C)(C)C2",
"O=[n+]1c2c(n([O-])c3cc(Cl)ccc31)CCCC2",
"COc1ccc(-n2c(O)cc(N3C... | [
"211f6f9bbda2af832abf9bed4b4c8765eeb3346b5d6bbd219d2a3116aa197833",
"4bcfd24c3ab4bac5b308caf1433a93176fa9e1401736299fc4d219e5ab6bbef9",
"d33ba5c4668106f8f9a7a41da6395d2abc50013dea8b91c0eaf7081d465b7e16",
"c16b761e7b45607d20e9ebb96219b6e1dfd8a4e67a2b4f1a24b9aefaafe2b428",
"0eee0fd30cf249328b01799dc78ca90dd4c... | 1 |
pubchem:778 | Cc1ccccc1OCCCC(=O)Nc1nccs1 | eeeae236bfc0cea67e2210bb47daf7bc09eb39da16bf34daa4b63aa5f0f4b0c5 | [
"CCN(CC)C(=O)CSc1nc(=O)c2ccccc2[nH]1",
"O=C(NC(C(=O)NCCN1CCOCC1)C12CC3CC(CC(C3)C1)C2)C1CCCCC1",
"CCN1CC2([N+](=O)[O-])C=CC(=O)C([N+](=O)[O-])(C1)C2CC(=O)c1ccccc1",
"Cc1nnc(NC(=O)Nc2cccc(Cl)c2)s1",
"Cc1nn(-c2ccccc2)c2c1C(=O)NC(=O)C(C)(C)C2",
"O=[n+]1c2c(n([O-])c3cc(Cl)ccc31)CCCC2",
"COc1ccc(-n2c(O)cc(N3C... | [
"211f6f9bbda2af832abf9bed4b4c8765eeb3346b5d6bbd219d2a3116aa197833",
"4bcfd24c3ab4bac5b308caf1433a93176fa9e1401736299fc4d219e5ab6bbef9",
"d33ba5c4668106f8f9a7a41da6395d2abc50013dea8b91c0eaf7081d465b7e16",
"c16b761e7b45607d20e9ebb96219b6e1dfd8a4e67a2b4f1a24b9aefaafe2b428",
"0eee0fd30cf249328b01799dc78ca90dd4c... | 1 |
pubchem:778 | Cc1ccccc1OCCCC(=O)Nc1nccs1 | eeeae236bfc0cea67e2210bb47daf7bc09eb39da16bf34daa4b63aa5f0f4b0c5 | [
"O=C(Oc1cc(-c2ccccc2)no1)c1ccc(F)cc1",
"CC(C)C(CCNC(=O)CN1C(=O)c2ccccc2C1=O)c1ccco1",
"O=C1CCC/C1=c1\\s/c(=C\\c2cccnc2)c(=O)n1-c1ccccc1",
"CCOC(=O)C1CCCN(C(=O)Cc2ccc(C)cc2)C1",
"Oc1cc(NNc2nc3ccccc3s2)c(O)n1-c1ccccc1",
"O=C(CSCc1n[nH]c(=O)[nH]1)NCCOc1cccc(Oc2ccccc2)c1",
"Cc1[nH]c(-c2ccco2)nc1C(=O)O"
] | [
"c33afe76bfe35948fa69829ed9bb7acf4566dcb9de39bbbe6a4374a2d586879c",
"248e5bdac3c60cebf7f6e2746c7353584f3f0c0ca7ca6ec586eff1d1927d26a0",
"d5d75a47d00706860bb3eb3f6db033d026d46da5d094e90d55fd15f878ac61f1",
"006ec12da96d91fd3fd26f98c02e52a5b874ba356770974a5e4d7c6d87381662",
"d2d5cec60af9d1d866025e60d6f0ae57d90... | 1 |
pubchem:778 | CSc1cccc(NC(=O)CN(C2CCCCC2)S(C)(=O)=O)c1 | 08f1f24f3697e209033bfa14853ee928f01df6e8155a375a1ca1e1f41c269028 | [
"O=C(Oc1cc(-c2ccccc2)no1)c1ccc(F)cc1",
"CC(C)C(CCNC(=O)CN1C(=O)c2ccccc2C1=O)c1ccco1",
"O=C1CCC/C1=c1\\s/c(=C\\c2cccnc2)c(=O)n1-c1ccccc1",
"CCOC(=O)C1CCCN(C(=O)Cc2ccc(C)cc2)C1",
"Oc1cc(NNc2nc3ccccc3s2)c(O)n1-c1ccccc1",
"O=C(CSCc1n[nH]c(=O)[nH]1)NCCOc1cccc(Oc2ccccc2)c1",
"Cc1[nH]c(-c2ccco2)nc1C(=O)O"
] | [
"c33afe76bfe35948fa69829ed9bb7acf4566dcb9de39bbbe6a4374a2d586879c",
"248e5bdac3c60cebf7f6e2746c7353584f3f0c0ca7ca6ec586eff1d1927d26a0",
"d5d75a47d00706860bb3eb3f6db033d026d46da5d094e90d55fd15f878ac61f1",
"006ec12da96d91fd3fd26f98c02e52a5b874ba356770974a5e4d7c6d87381662",
"d2d5cec60af9d1d866025e60d6f0ae57d90... | 1 |
pubchem:778 | CSc1cccc(NC(=O)CN(C2CCCCC2)S(C)(=O)=O)c1 | 08f1f24f3697e209033bfa14853ee928f01df6e8155a375a1ca1e1f41c269028 | [
"COCCn1c(Cc2ccccc2)nnc1SCC(=O)N(C)C",
"Cc1cc(C)c(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c(C)n1",
"CCCS(=O)(=O)N1CCCC(C(=O)NCCCN(C)c2ccccc2)C1",
"O=C(NCCc1ccccn1)c1ccc(COc2ccccc2)o1",
"COc1ccc2[nH]c3c(c2c1)CN(C)CC3",
"Cc1ccc(NC(=O)c2ccc(CSc3nccc(C)n3)cc2)cc1",
"O=c1c2cc(Br)ccc2nc(-c2cccc(C(F)(F)F)c2)n1O"
] | [
"ff1d20913530b479c1138659b18164471e774f00aab3e5cbd84d4b01b362f383",
"89b0fd3c741291f455a148ac75e0e1e825470bbb2001570a22f6fd03fdf491e6",
"054bcf0f64ba3268755b6116740d79bf32bc4b5d98fe247ffe7551addd1d3d8b",
"59042550d8464161688daf4fd602a806c380f69873696b81914d86fab421f0ee",
"6d2cd855fa1870cae61fad2c38c3dcd9bf6... | 1 |
pubchem:778 | CCOc1ccc(N(CC(=O)NCc2cccs2)S(=O)(=O)c2c(C)noc2C)cc1 | a8d902d0b4ca7e8a3b3de322c33a4ea33c6e642650fd3b12eb06a92a61aa1fb5 | [
"COCCn1c(Cc2ccccc2)nnc1SCC(=O)N(C)C",
"Cc1cc(C)c(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c(C)n1",
"CCCS(=O)(=O)N1CCCC(C(=O)NCCCN(C)c2ccccc2)C1",
"O=C(NCCc1ccccn1)c1ccc(COc2ccccc2)o1",
"COc1ccc2[nH]c3c(c2c1)CN(C)CC3",
"Cc1ccc(NC(=O)c2ccc(CSc3nccc(C)n3)cc2)cc1",
"O=c1c2cc(Br)ccc2nc(-c2cccc(C(F)(F)F)c2)n1O"
] | [
"ff1d20913530b479c1138659b18164471e774f00aab3e5cbd84d4b01b362f383",
"89b0fd3c741291f455a148ac75e0e1e825470bbb2001570a22f6fd03fdf491e6",
"054bcf0f64ba3268755b6116740d79bf32bc4b5d98fe247ffe7551addd1d3d8b",
"59042550d8464161688daf4fd602a806c380f69873696b81914d86fab421f0ee",
"6d2cd855fa1870cae61fad2c38c3dcd9bf6... | 1 |
pubchem:778 | CCOc1ccc(N(CC(=O)NCc2cccs2)S(=O)(=O)c2c(C)noc2C)cc1 | a8d902d0b4ca7e8a3b3de322c33a4ea33c6e642650fd3b12eb06a92a61aa1fb5 | [
"COc1ccc(C2C(C(=O)c3ccco3)C(=O)C(=O)N2Cc2cccnc2)cc1OC",
"N=c1ncn(CC(O)CO)c2[nH]c(N3CCOCC3)nc12",
"CC(=O)C(C)Oc1ncn(-c2ccccc2)n1",
"COCCN1C(=O)/C(=C/c2cc(OC)c(N3CCCC3)cc2OC)SC1=Nc1ccccc1",
"Cc1cc(NC(=O)CCC(=O)N(c2cccnc2)C(C(=O)NC2CCCC2)c2ccccc2)no1",
"COc1cc(=O)[nH]c(SCc2c(F)c(F)c(F)c(F)c2F)n1",
"Nc1cc(-... | [
"c113938008b7683e3268228d624e28d0ef0bdc8a4b9bc0e1540d4f239d5265a5",
"c3a023afed565b41bc435007c22c0de0381c2bbf1084e12856f6a645206d6b36",
"e4491abfcf069bcc0c1dfd4d1cbc7dee109168c795f85d656f254127bad9710c",
"5712bb067cc327b60de05cbae50a22fc4ff4065343f0a2e26615e521e471501d",
"b6afde8b3a1400fa9c702263d34ace2ed98... | 1 |
pubchem:778 | O=C(CCCSc1nc2ccccc2s1)N=C1NCCS1 | 7f7fd96f86e7d801893ad1c37e879b724ede9a4aa59a22382d1f1e61aab1e47f | [
"COc1ccc(C2C(C(=O)c3ccco3)C(=O)C(=O)N2Cc2cccnc2)cc1OC",
"N=c1ncn(CC(O)CO)c2[nH]c(N3CCOCC3)nc12",
"CC(=O)C(C)Oc1ncn(-c2ccccc2)n1",
"COCCN1C(=O)/C(=C/c2cc(OC)c(N3CCCC3)cc2OC)SC1=Nc1ccccc1",
"Cc1cc(NC(=O)CCC(=O)N(c2cccnc2)C(C(=O)NC2CCCC2)c2ccccc2)no1",
"COc1cc(=O)[nH]c(SCc2c(F)c(F)c(F)c(F)c2F)n1",
"Nc1cc(-... | [
"c113938008b7683e3268228d624e28d0ef0bdc8a4b9bc0e1540d4f239d5265a5",
"c3a023afed565b41bc435007c22c0de0381c2bbf1084e12856f6a645206d6b36",
"e4491abfcf069bcc0c1dfd4d1cbc7dee109168c795f85d656f254127bad9710c",
"5712bb067cc327b60de05cbae50a22fc4ff4065343f0a2e26615e521e471501d",
"b6afde8b3a1400fa9c702263d34ace2ed98... | 1 |
pubchem:778 | O=C(CCCSc1nc2ccccc2s1)N=C1NCCS1 | 7f7fd96f86e7d801893ad1c37e879b724ede9a4aa59a22382d1f1e61aab1e47f | [
"CN1CCN(C(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2Cl)CC1",
"O=C(c1ccc(F)cc1F)N1CCN(c2ncccn2)CC1",
"CCN1CCN(c2cc(C)c3cc(NC(=O)c4ccc(Br)o4)ccc3n2)CC1",
"N#Cc1ccc(NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)cc1",
"COc1ccccc1N(CC(=O)NC(C)(C)C)C(=O)Cn1nnc(-c2ccc(C)o2)n1",
"O=C(NCCN1CCOCC1)C1CCN(S(=O)(=O)N2CCCCC2)CC1",
"CC... | [
"318240897c8ece07c3f075b636b9f8da69d9c74e6685cc217ef8aa6bec45f9a7",
"924ab4f1f5ab827d4fa52b59ad56c4bb449f376aa58334bd779de57ee8f7a0d0",
"2543cb5a3a1fbed239314dc050e975f4cc09323455e95dd123556159ddafbfd6",
"d6edcb6379d2a56471ba7bd26b62e188e1fa3c17b408d3f0f7aacd5695757533",
"22b8ebc4b196041973dec60bebb01beba38... | 1 |
pubchem:778 | COc1ccc(CNc2oc(COc3ccccc3)nc2C#N)cc1 | f715fcb8e28aebe580eb2d02901c5aad673386d1045fc790bf1e675d6a79fe11 | [
"CN1CCN(C(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2Cl)CC1",
"O=C(c1ccc(F)cc1F)N1CCN(c2ncccn2)CC1",
"CCN1CCN(c2cc(C)c3cc(NC(=O)c4ccc(Br)o4)ccc3n2)CC1",
"N#Cc1ccc(NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)cc1",
"COc1ccccc1N(CC(=O)NC(C)(C)C)C(=O)Cn1nnc(-c2ccc(C)o2)n1",
"O=C(NCCN1CCOCC1)C1CCN(S(=O)(=O)N2CCCCC2)CC1",
"CC... | [
"318240897c8ece07c3f075b636b9f8da69d9c74e6685cc217ef8aa6bec45f9a7",
"924ab4f1f5ab827d4fa52b59ad56c4bb449f376aa58334bd779de57ee8f7a0d0",
"2543cb5a3a1fbed239314dc050e975f4cc09323455e95dd123556159ddafbfd6",
"d6edcb6379d2a56471ba7bd26b62e188e1fa3c17b408d3f0f7aacd5695757533",
"22b8ebc4b196041973dec60bebb01beba38... | 1 |
pubchem:778 | COc1ccc(CNc2oc(COc3ccccc3)nc2C#N)cc1 | f715fcb8e28aebe580eb2d02901c5aad673386d1045fc790bf1e675d6a79fe11 | [
"COCCNc1cc(C)c(C#N)c2nc3ccccc3n12",
"CSc1nc(Sc2cccc(Cl)c2)c2ccccc2n1",
"Cc1ccc(S(=O)(=O)Nc2nncs2)cc1",
"Cc1ccc(C(=O)Cn2c(C)cc(C)c(C#N)c2=O)cc1",
"CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2cc(C)c(Cl)cc2OC)c1C",
"CCOc1ccc(NC(=O)C2CC(=O)N=C(N)S2)cc1",
"O=C(CSc1ncccn1)N1CCN(C(c2ccccc2)c2ccccc2)CC1"
] | [
"81a018619b09238e3ee5b08bf3af7cda7eabeedf08e9698b16cfc36f62413a86",
"fe2337a8d125974571b611b0757877a2617817af2ee0cbd51354d0f0d53a0f62",
"a54fda7a144b0e71c76d36977da832825bb4599915915f7a1d1846c1e1d9d45a",
"ebdb531324f4c06e43ae5d68ad3ef1a3425287ea9254849c141c135fd84f7916",
"780da064f1b62bb0e10a4f375a22164035e... | 1 |
pubchem:778 | Oc1cc(NCc2ccccc2F)c(O)n1-c1ccccc1 | 9fbe72b4426f692a2ec3445ec70751e32516a42f6d111b288a1f00c27908775e | [
"COCCNc1cc(C)c(C#N)c2nc3ccccc3n12",
"CSc1nc(Sc2cccc(Cl)c2)c2ccccc2n1",
"Cc1ccc(S(=O)(=O)Nc2nncs2)cc1",
"Cc1ccc(C(=O)Cn2c(C)cc(C)c(C#N)c2=O)cc1",
"CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2cc(C)c(Cl)cc2OC)c1C",
"CCOc1ccc(NC(=O)C2CC(=O)N=C(N)S2)cc1",
"O=C(CSc1ncccn1)N1CCN(C(c2ccccc2)c2ccccc2)CC1"
] | [
"81a018619b09238e3ee5b08bf3af7cda7eabeedf08e9698b16cfc36f62413a86",
"fe2337a8d125974571b611b0757877a2617817af2ee0cbd51354d0f0d53a0f62",
"a54fda7a144b0e71c76d36977da832825bb4599915915f7a1d1846c1e1d9d45a",
"ebdb531324f4c06e43ae5d68ad3ef1a3425287ea9254849c141c135fd84f7916",
"780da064f1b62bb0e10a4f375a22164035e... | 1 |
pubchem:778 | Oc1cc(NCc2ccccc2F)c(O)n1-c1ccccc1 | 9fbe72b4426f692a2ec3445ec70751e32516a42f6d111b288a1f00c27908775e | [
"CCN1C(=O)C2(c3ccccc31)C(C(=O)c1ccc(C)o1)C(=O)C(=O)N2CCCN1CCOCC1",
"COc1cccc(C2c3c(cc(C)n(Cc4ccccn4)c3=O)OC(=N)C2C#N)c1OC",
"CCOC(=O)C1C(=N)Oc2cc(C)n(CCc3ccc(OC)c(OC)c3)c(=O)c2C1c1cccnc1",
"CCSc1nnc(NC(=O)CSc2nccn2-c2cccc(C)c2)s1",
"Cc1ccc(SCc2cc(-c3ccc(Cl)cc3)on2)cc1",
"COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)CC... | [
"12d4783e5c9a6bf75c8ddd61d942fc92ca84fecd4d1f64f1024f7d851907307f",
"345b94dfa7d02fec30acff720af88a4e4dc5b6b5f44b43dfc5049ef014ef8b18",
"e3fb5f896f9fc96ea8bd52d8351731abf03d48738679508624b0edfc696c7a7f",
"2e86b7557bc947f12f80c15ea553edb41136fa994378803106a18b071936ccfe",
"e0e54101a4a1a9b5944c7862543809789e1... | 1 |
pubchem:778 | Cc1ccc(-c2nnc(N3CCN(C(=O)CSc4nc[nH]n4)CC3)c3ccccc23)cc1 | c759103a1b35bca2688dc5db32ebee92668228bc77cd14b71df9854443b09c95 | [
"CCN1C(=O)C2(c3ccccc31)C(C(=O)c1ccc(C)o1)C(=O)C(=O)N2CCCN1CCOCC1",
"COc1cccc(C2c3c(cc(C)n(Cc4ccccn4)c3=O)OC(=N)C2C#N)c1OC",
"CCOC(=O)C1C(=N)Oc2cc(C)n(CCc3ccc(OC)c(OC)c3)c(=O)c2C1c1cccnc1",
"CCSc1nnc(NC(=O)CSc2nccn2-c2cccc(C)c2)s1",
"Cc1ccc(SCc2cc(-c3ccc(Cl)cc3)on2)cc1",
"COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)CC... | [
"12d4783e5c9a6bf75c8ddd61d942fc92ca84fecd4d1f64f1024f7d851907307f",
"345b94dfa7d02fec30acff720af88a4e4dc5b6b5f44b43dfc5049ef014ef8b18",
"e3fb5f896f9fc96ea8bd52d8351731abf03d48738679508624b0edfc696c7a7f",
"2e86b7557bc947f12f80c15ea553edb41136fa994378803106a18b071936ccfe",
"e0e54101a4a1a9b5944c7862543809789e1... | 1 |
pubchem:778 | Cc1ccc(-c2nnc(N3CCN(C(=O)CSc4nc[nH]n4)CC3)c3ccccc23)cc1 | c759103a1b35bca2688dc5db32ebee92668228bc77cd14b71df9854443b09c95 | [
"CC(=O)C1C(=O)C(=O)N(C)C1c1ccccc1F",
"CC1CCCCN1C(=O)Cn1c(=O)n(C2CCCCC2)c(=O)c2ccccc21",
"CSCCNC(=O)c1ccc(C(C)(C)C)cc1",
"CCOC(=O)c1cnc(SCC(=O)Nc2sc(C)c(C)c2C#N)nc1N",
"O=C(CSc1nnc(-c2ccc(F)cc2)o1)c1ccc2c(c1)OCCO2",
"COc1ccc(Cn2c(SC)nc3ccccc32)cc1[N+](=O)[O-]",
"OCC(CO)(CO)N=Cc1c(O)ccc2ccccc12"
] | [
"b27dfc551450cb9f3be9a7ca95d57f4ae2a9e664cb0906465e058905ffd7e743",
"d5606e5f11fa12dd524b836e9da31239822a5f69f289db9d55a7ed37f31a9a8a",
"5a0557932f14a61a783bf54e28bdf232ad2f769a1456c3f85a45226f8a9aec65",
"bd97935685342b19b2215d0a28d3accf2a7d248c60d3ba436224244af44d1b0c",
"138ca9d088aa3582d5163bea64f2753d112... | 1 |
pubchem:778 | CCC1SC2=NC(C)=C(C(=O)OC)C(c3cccs3)N2C1=O | eac9a8dd2624d22fd3e4b40b2d1479e4baf93b36cb2d4f8c564930525a8ade59 | [
"CC(=O)C1C(=O)C(=O)N(C)C1c1ccccc1F",
"CC1CCCCN1C(=O)Cn1c(=O)n(C2CCCCC2)c(=O)c2ccccc21",
"CSCCNC(=O)c1ccc(C(C)(C)C)cc1",
"CCOC(=O)c1cnc(SCC(=O)Nc2sc(C)c(C)c2C#N)nc1N",
"O=C(CSc1nnc(-c2ccc(F)cc2)o1)c1ccc2c(c1)OCCO2",
"COc1ccc(Cn2c(SC)nc3ccccc32)cc1[N+](=O)[O-]",
"OCC(CO)(CO)N=Cc1c(O)ccc2ccccc12"
] | [
"b27dfc551450cb9f3be9a7ca95d57f4ae2a9e664cb0906465e058905ffd7e743",
"d5606e5f11fa12dd524b836e9da31239822a5f69f289db9d55a7ed37f31a9a8a",
"5a0557932f14a61a783bf54e28bdf232ad2f769a1456c3f85a45226f8a9aec65",
"bd97935685342b19b2215d0a28d3accf2a7d248c60d3ba436224244af44d1b0c",
"138ca9d088aa3582d5163bea64f2753d112... | 1 |
pubchem:778 | CCC1SC2=NC(C)=C(C(=O)OC)C(c3cccs3)N2C1=O | eac9a8dd2624d22fd3e4b40b2d1479e4baf93b36cb2d4f8c564930525a8ade59 | [
"CN1CCC(=NNC(=O)C(=O)NC2CCCCC2)CC1",
"O=C(CNS(=O)(=O)c1ccc(C(=O)N2CCOCC2)cc1)N1CCOCC1",
"O=C(NCc1ccccn1)c1ccc(NC(=O)c2ccco2)cc1",
"CCN1CCc2nc(NC(=O)c3ccc4c(c3)OCCO4)sc2C1",
"Cc1cc(C)c2[nH]c(=O)c(C(c3nnnn3C(C)(C)C)N(Cc3ccco3)CC3CCCO3)cc2c1",
"CCCc1nc(SCC(=O)Nc2ccccc2)c2c(=O)n(C)c(=O)n(C)c2n1",
"C=CCOc1cc... | [
"7bdef4a33400d9d04ebed04291c387234c5b6566491130e7812adb13d3746b60",
"d443ebe0cef1edf88a4074c153b8c331a4a83095b984ae2cbff578efa54d7994",
"2d35ba4c6c89772262667e5a4897f6fb2ded5613ca5f832b8f39699d0a32e893",
"50d76501c447995de1beb951d1e2005752ee7d384776988df598ca401374fbc4",
"a5a2bfd6cf06f8f45abfcc9000a95793edd... | 1 |
pubchem:778 | O=C(CCN1c2ccccc2Sc2ccccc21)OCc1nnc(-c2ccccc2)o1 | 3d801aed8fdd0d096e2b09cbc92612a722a3a7138f4881efc9c5b95edacae631 | [
"CN1CCC(=NNC(=O)C(=O)NC2CCCCC2)CC1",
"O=C(CNS(=O)(=O)c1ccc(C(=O)N2CCOCC2)cc1)N1CCOCC1",
"O=C(NCc1ccccn1)c1ccc(NC(=O)c2ccco2)cc1",
"CCN1CCc2nc(NC(=O)c3ccc4c(c3)OCCO4)sc2C1",
"Cc1cc(C)c2[nH]c(=O)c(C(c3nnnn3C(C)(C)C)N(Cc3ccco3)CC3CCCO3)cc2c1",
"CCCc1nc(SCC(=O)Nc2ccccc2)c2c(=O)n(C)c(=O)n(C)c2n1",
"C=CCOc1cc... | [
"7bdef4a33400d9d04ebed04291c387234c5b6566491130e7812adb13d3746b60",
"d443ebe0cef1edf88a4074c153b8c331a4a83095b984ae2cbff578efa54d7994",
"2d35ba4c6c89772262667e5a4897f6fb2ded5613ca5f832b8f39699d0a32e893",
"50d76501c447995de1beb951d1e2005752ee7d384776988df598ca401374fbc4",
"a5a2bfd6cf06f8f45abfcc9000a95793edd... | 1 |
pubchem:778 | O=C(CCN1c2ccccc2Sc2ccccc21)OCc1nnc(-c2ccccc2)o1 | 3d801aed8fdd0d096e2b09cbc92612a722a3a7138f4881efc9c5b95edacae631 | [
"CC(OC(=O)CCCN1C(=O)c2ccccc2C1=O)C(=O)Nc1ncc(Cl)cc1Cl",
"CCCCOc1ccc(NC(=O)c2cnc(C)cn2)cc1",
"COC(=O)c1c(NC(=O)C2CCCO2)sc2c1CCC2",
"COc1cc2c(cc1OC)CN(CC(=O)Nc1ccc3c(c1)OCO3)CC2",
"Oc1c2c(c(O)n1CN(Cc1ccco1)Cn1c(O)c3c(c1O)CC(Cl)=CC3)CC(Cl)=CC2",
"C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)NN=Cc1cccc(O)c1",
"O=C(NCc... | [
"4504cee1219a3a036c8e27257baebdce2bc82deb417260f998eb659f13a126ea",
"fe6b91b05d7bda7755206dbed6dffdd1351c85dd37b7fc50947aa929a8b5ce47",
"c89ae1e60d5636b1cc62512729db06f513836835d6150d3c3bba6d8202c7bb51",
"0a7ea80990174e44955201256d63d06836ede3fc4c9dd1e6af38b0ce2bc1191a",
"de0f01233a3faac37ace39b8cc0d35e4837... | 1 |
pubchem:778 | C=CCCCCCCCCC(=O)NN | 0615713904e6edac009a5480467b2a89ab973c52bdcf65762ff4c3063d171572 | [
"CC(OC(=O)CCCN1C(=O)c2ccccc2C1=O)C(=O)Nc1ncc(Cl)cc1Cl",
"CCCCOc1ccc(NC(=O)c2cnc(C)cn2)cc1",
"COC(=O)c1c(NC(=O)C2CCCO2)sc2c1CCC2",
"COc1cc2c(cc1OC)CN(CC(=O)Nc1ccc3c(c1)OCO3)CC2",
"Oc1c2c(c(O)n1CN(Cc1ccco1)Cn1c(O)c3c(c1O)CC(Cl)=CC3)CC(Cl)=CC2",
"C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)NN=Cc1cccc(O)c1",
"O=C(NCc... | [
"4504cee1219a3a036c8e27257baebdce2bc82deb417260f998eb659f13a126ea",
"fe6b91b05d7bda7755206dbed6dffdd1351c85dd37b7fc50947aa929a8b5ce47",
"c89ae1e60d5636b1cc62512729db06f513836835d6150d3c3bba6d8202c7bb51",
"0a7ea80990174e44955201256d63d06836ede3fc4c9dd1e6af38b0ce2bc1191a",
"de0f01233a3faac37ace39b8cc0d35e4837... | 1 |
pubchem:778 | C=CCCCCCCCCC(=O)NN | 0615713904e6edac009a5480467b2a89ab973c52bdcf65762ff4c3063d171572 | [
"FC(F)(F)c1nnc(-c2ccccc2)nc1N1CCOCC1",
"Cc1cccc(Nc2ncc(O)n2CCc2ccccc2)c1",
"Nc1nnc(SCCN2C(=O)c3ccccc3C2=O)s1",
"CCN(CC)C(=O)CSc1nnc(-c2cnccn2)n1-c1ccccc1",
"COc1ccc(C2=NOC(C(=O)Nc3cc(C)nn3-c3ccccc3)C2)cc1OC",
"CCSc1nnc([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)o1",
"O=C(Nc1nccs1)c1ccc(Cl)cc1[N+](=O)[O-]"
] | [
"f76122c180c703d5810e29aee6ab2db17502e51a109e75b7237d76a1fb22b0d7",
"0b4992dc89b612e2e2af37b60f45e049c387524dd02796740bc9425f59c61e42",
"80726c87c2b0d7c636b0da2acbac7a9dcda38fcc2a20ecaba96f0f7b963c08d7",
"e6ef7c29948c0dae3fce5d0a6afc2f6c0ae0b6826a07e445863a2f6bf8918dbb",
"9ee4b2a820a2a5384d604be05e895592a36... | 1 |
pubchem:778 | Cc1ccc(CNC(=O)C2CC(c3ccccc3[N+](=O)[O-])=NO2)o1 | 103e40d7ae681eb793afbbac9997f70fd3317f4d2c00670a32af702ea3b70888 | [
"FC(F)(F)c1nnc(-c2ccccc2)nc1N1CCOCC1",
"Cc1cccc(Nc2ncc(O)n2CCc2ccccc2)c1",
"Nc1nnc(SCCN2C(=O)c3ccccc3C2=O)s1",
"CCN(CC)C(=O)CSc1nnc(-c2cnccn2)n1-c1ccccc1",
"COc1ccc(C2=NOC(C(=O)Nc3cc(C)nn3-c3ccccc3)C2)cc1OC",
"CCSc1nnc([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)o1",
"O=C(Nc1nccs1)c1ccc(Cl)cc1[N+](=O)[O-]"
] | [
"f76122c180c703d5810e29aee6ab2db17502e51a109e75b7237d76a1fb22b0d7",
"0b4992dc89b612e2e2af37b60f45e049c387524dd02796740bc9425f59c61e42",
"80726c87c2b0d7c636b0da2acbac7a9dcda38fcc2a20ecaba96f0f7b963c08d7",
"e6ef7c29948c0dae3fce5d0a6afc2f6c0ae0b6826a07e445863a2f6bf8918dbb",
"9ee4b2a820a2a5384d604be05e895592a36... | 1 |
pubchem:778 | Cc1ccc(CNC(=O)C2CC(c3ccccc3[N+](=O)[O-])=NO2)o1 | 103e40d7ae681eb793afbbac9997f70fd3317f4d2c00670a32af702ea3b70888 | [
"O=C(Nc1ccccc1)NC1(C(=O)N2CCN(C(=O)c3ccco3)CC2)CCCCC1",
"CCn1c2c(c3ccc(OC)cc31)CCCC2=O",
"CCn1c(=O)cc(OCC(=O)N(C)C2CCCCC2)c2ccccc21",
"c1ccc(-c2nnc(OCCN3CCOCC3)c3ccccc23)cc1",
"O=C(NC1CCCCCC1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1",
"CCOc1ccc(C(=O)NCCCN(CC)CC)cc1",
"CNC(=O)c1ccccc1[S+]([O-])c1ccccc1C#N"
] | [
"ac5a9a9c69bb81ff6222f62917ab1f3d0d332c35ba908ac4d4d5dc93f9deec58",
"a036522ca0c98ad057a746862ead9dbfa8e88ab512a942b44a7faa9812313db1",
"5f653cae5b45d0d97639be66d959cab783faea4cc4fba354b155fdce22b17a21",
"45609c8df53d93e71693eaffc2d576c950e8f9d9c1322224ff6eee28d0a2bdf2",
"09c1844b3e7be640535423a22a37c8b38d6... | 1 |
pubchem:778 | COc1ccc(CN(Cc2cccnc2)C(=S)NCCc2ccccc2)cc1OC | 9a201878ba74812750d38f9fd224af1eb5a4b7141a05ef53d0d667c11d4b62b2 | [
"O=C(Nc1ccccc1)NC1(C(=O)N2CCN(C(=O)c3ccco3)CC2)CCCCC1",
"CCn1c2c(c3ccc(OC)cc31)CCCC2=O",
"CCn1c(=O)cc(OCC(=O)N(C)C2CCCCC2)c2ccccc21",
"c1ccc(-c2nnc(OCCN3CCOCC3)c3ccccc23)cc1",
"O=C(NC1CCCCCC1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1",
"CCOc1ccc(C(=O)NCCCN(CC)CC)cc1",
"CNC(=O)c1ccccc1[S+]([O-])c1ccccc1C#N"
] | [
"ac5a9a9c69bb81ff6222f62917ab1f3d0d332c35ba908ac4d4d5dc93f9deec58",
"a036522ca0c98ad057a746862ead9dbfa8e88ab512a942b44a7faa9812313db1",
"5f653cae5b45d0d97639be66d959cab783faea4cc4fba354b155fdce22b17a21",
"45609c8df53d93e71693eaffc2d576c950e8f9d9c1322224ff6eee28d0a2bdf2",
"09c1844b3e7be640535423a22a37c8b38d6... | 1 |
pubchem:778 | COc1ccc(CN(Cc2cccnc2)C(=S)NCCc2ccccc2)cc1OC | 9a201878ba74812750d38f9fd224af1eb5a4b7141a05ef53d0d667c11d4b62b2 | [
"COc1cccc(C=Nc2cccnc2)c1O",
"CSCCC(NC(=O)C1CCC(C)CC1)C(=O)O",
"COc1ccc(OC)c(N=c2oc3c(OC)cccc3cc2C(=O)NCc2ccco2)c1",
"CC(C)COc1ccc(CSCCNC(=S)Nc2ccccc2)cc1",
"CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N2CCc3ccccc32)c1C",
"Cc1oc2ccc(OCc3ccccc3F)cc2c1C(=O)O",
"COc1cccc2cc(C(=O)C3C(=O)C(=O)N(CCN4CCOCC4)C3c3cccs3)oc12"... | [
"6da6cc4a930a4888d52d6f61d5dcc383497f5b0861ff0089f38cd35240416fb6",
"3c734ef6d6081cc742e5c799a13eeb15b0938ec17de8b13e28b67571009ee0db",
"9cec0412ec892831b262752f2ac070702470b89bd66255a2607bbde82c09838d",
"a6b5214721efbd22b3ec93c35cd4b2ccd628b3777c5b9d6cf255c2406a35b90b",
"27e101197fb0875111355a68ca835534434... | 1 |
pubchem:778 | N#CC1=C(SCC(=O)c2ccc(Cl)cc2)N=C(N)C(C#N)C12CCCC2 | 813e7e6f7533b566f4328799b324e5c9352ed70beebca4350d8c230e82b5bd45 | [
"COc1cccc(C=Nc2cccnc2)c1O",
"CSCCC(NC(=O)C1CCC(C)CC1)C(=O)O",
"COc1ccc(OC)c(N=c2oc3c(OC)cccc3cc2C(=O)NCc2ccco2)c1",
"CC(C)COc1ccc(CSCCNC(=S)Nc2ccccc2)cc1",
"CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N2CCc3ccccc32)c1C",
"Cc1oc2ccc(OCc3ccccc3F)cc2c1C(=O)O",
"COc1cccc2cc(C(=O)C3C(=O)C(=O)N(CCN4CCOCC4)C3c3cccs3)oc12"... | [
"6da6cc4a930a4888d52d6f61d5dcc383497f5b0861ff0089f38cd35240416fb6",
"3c734ef6d6081cc742e5c799a13eeb15b0938ec17de8b13e28b67571009ee0db",
"9cec0412ec892831b262752f2ac070702470b89bd66255a2607bbde82c09838d",
"a6b5214721efbd22b3ec93c35cd4b2ccd628b3777c5b9d6cf255c2406a35b90b",
"27e101197fb0875111355a68ca835534434... | 1 |
pubchem:778 | N#CC1=C(SCC(=O)c2ccc(Cl)cc2)N=C(N)C(C#N)C12CCCC2 | 813e7e6f7533b566f4328799b324e5c9352ed70beebca4350d8c230e82b5bd45 | [
"CCC(C)(C)NC(=O)C(c1ccncc1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21",
"Cc1cc(NC(=O)CCC(=O)N(c2ccccc2)C2(C(=O)NC3CCCCC3)CCCC2)no1",
"CC1CCCC(NC(=O)CCn2c(=O)oc3ccccc32)C1C",
"COc1ccccc1NC(=O)N(c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O)C1CCCC1",
"CCOc1cccc(-c2nnc(SCC(=O)Nc3cc(OC)cc(OC)c3)n2N)c1",
"O=c1oc2c(CN3CCCCC3)c(O)ccc2c2c... | [
"628fa14b766b269128098057657579c30a80108baaa2395b4a22a0e6685bc0db",
"6e97e47cd8933ecd76217b2bada101d9eef59a0f70f16e8bb23e69bd006f609a",
"3c6c19d0dccc5eab87a15f63ee25826d5a532620bf7355227a6ea5b23556449d",
"279cd32a0f6675dc2fa1fd2ec32296453292c5499944d8bb031c1a4d0153fec0",
"793a344da846ddcb4312d35d4c222f8d060... | 1 |
pubchem:778 | O=C(CSc1nnc(Cc2cccs2)n1Cc1ccco1)Nc1ccc(Br)cc1 | cc4c2d66ca5ab00f591753e3e9600368dd278cc1f5fb70d9e182840e1fa5a44d | [
"CCC(C)(C)NC(=O)C(c1ccncc1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21",
"Cc1cc(NC(=O)CCC(=O)N(c2ccccc2)C2(C(=O)NC3CCCCC3)CCCC2)no1",
"CC1CCCC(NC(=O)CCn2c(=O)oc3ccccc32)C1C",
"COc1ccccc1NC(=O)N(c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O)C1CCCC1",
"CCOc1cccc(-c2nnc(SCC(=O)Nc3cc(OC)cc(OC)c3)n2N)c1",
"O=c1oc2c(CN3CCCCC3)c(O)ccc2c2c... | [
"628fa14b766b269128098057657579c30a80108baaa2395b4a22a0e6685bc0db",
"6e97e47cd8933ecd76217b2bada101d9eef59a0f70f16e8bb23e69bd006f609a",
"3c6c19d0dccc5eab87a15f63ee25826d5a532620bf7355227a6ea5b23556449d",
"279cd32a0f6675dc2fa1fd2ec32296453292c5499944d8bb031c1a4d0153fec0",
"793a344da846ddcb4312d35d4c222f8d060... | 1 |
pubchem:778 | O=C(CSc1nnc(Cc2cccs2)n1Cc1ccco1)Nc1ccc(Br)cc1 | cc4c2d66ca5ab00f591753e3e9600368dd278cc1f5fb70d9e182840e1fa5a44d | [
"COc1cc2c(cc1OC)C(C(=O)NCc1ccco1)C1c3ccccc3CCN1C2=O",
"COc1cc(NC(O)=c2cc(O)nc3c2=C(O)CC(C)(C)C3)c(OC)cc1Cl",
"CCCCn1c(SCC(=O)NCCOC)nc2ccc(N3CCOCC3)cc2c1=O",
"Cc1oc(-c2cccc(Cl)c2)nc1CN1CCC(C(=O)NCCCN2CCCC2=O)CC1",
"O=C(CSc1nnc(COc2ccc(Cl)cc2)o1)N1c2ccccc2CCc2ccccc21",
"Cc1c(C(=O)O)oc2ccc(S(=O)(=O)NCc3ccc4c... | [
"3c7e8b0e2f7d3436abf55eb5ee75b98cfdc4da6b8cb4e388642444a2ec86332c",
"910588a149aeb59f9468416651bcdd55d45461fb21e745026ee6084f2dd57875",
"d1c84d84dae0b70517fc2bfa5b9b3a1c9878053b68386605be8c7b44d31d8583",
"3b6f68632753dbc5ab31bd3558377d277c3a3cd8ce25e01bd46bf224e0f56cc0",
"afa74caad735d712f01faf67a1f718333e8... | 1 |
pubchem:778 | CC1CCN(C(=S)NCCc2ccccc2)CC1 | 604f51e2d1aff96e6516340cb455e3306d968112d83474e3535da7febc05533e | [
"COc1cc2c(cc1OC)C(C(=O)NCc1ccco1)C1c3ccccc3CCN1C2=O",
"COc1cc(NC(O)=c2cc(O)nc3c2=C(O)CC(C)(C)C3)c(OC)cc1Cl",
"CCCCn1c(SCC(=O)NCCOC)nc2ccc(N3CCOCC3)cc2c1=O",
"Cc1oc(-c2cccc(Cl)c2)nc1CN1CCC(C(=O)NCCCN2CCCC2=O)CC1",
"O=C(CSc1nnc(COc2ccc(Cl)cc2)o1)N1c2ccccc2CCc2ccccc21",
"Cc1c(C(=O)O)oc2ccc(S(=O)(=O)NCc3ccc4c... | [
"3c7e8b0e2f7d3436abf55eb5ee75b98cfdc4da6b8cb4e388642444a2ec86332c",
"910588a149aeb59f9468416651bcdd55d45461fb21e745026ee6084f2dd57875",
"d1c84d84dae0b70517fc2bfa5b9b3a1c9878053b68386605be8c7b44d31d8583",
"3b6f68632753dbc5ab31bd3558377d277c3a3cd8ce25e01bd46bf224e0f56cc0",
"afa74caad735d712f01faf67a1f718333e8... | 1 |
pubchem:778 | CC1CCN(C(=S)NCCc2ccccc2)CC1 | 604f51e2d1aff96e6516340cb455e3306d968112d83474e3535da7febc05533e | [
"CC1(C)CC2(CCO1)OC(=O)CC2C(=O)Nc1cccc2ccccc12",
"CC1CN=C(NCc2ccncc2)S1",
"O=C(C=NO)Nc1ccccc1C(=O)O",
"Cn1c(=O)c2c(nc(NCC3CCCO3)n2C)n(C)c1=O",
"Cn1c(=NC(=O)C2CC2)sc2cc(F)cc(F)c21",
"CCOC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(C)=O)cc1",
"COc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4c(c3)NC(=O)CO4)c2)cc1"
] | [
"bd6b50998aa92e2b9504e03149990cd13d36da8e16a70794cd281a6f46a608d5",
"85d03c980ca6035f21f5e4c8b3ff147188acd340c36ccdadc84b23d7a1683adf",
"7755d16edf161d3afff053f2845b72a3398bb0fc364ce9d9d29172d8a46e2691",
"ae566c3b82adb0623c103d2429f50772981259409fb47d6cbc001c5a3dfe0c33",
"cb28ebc03dbe3cb7f1bc27b3e492da8468b... | 1 |
pubchem:778 | Cc1cccc(C)c1NC(=O)c1sccc1SCc1cccc(C(F)(F)F)c1 | 3ecbf6935bbd1cddac52dc22017d1eb35be7032022b052c3bcff6ccca8e56a57 | [
"CC1(C)CC2(CCO1)OC(=O)CC2C(=O)Nc1cccc2ccccc12",
"CC1CN=C(NCc2ccncc2)S1",
"O=C(C=NO)Nc1ccccc1C(=O)O",
"Cn1c(=O)c2c(nc(NCC3CCCO3)n2C)n(C)c1=O",
"Cn1c(=NC(=O)C2CC2)sc2cc(F)cc(F)c21",
"CCOC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(C)=O)cc1",
"COc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4c(c3)NC(=O)CO4)c2)cc1"
] | [
"bd6b50998aa92e2b9504e03149990cd13d36da8e16a70794cd281a6f46a608d5",
"85d03c980ca6035f21f5e4c8b3ff147188acd340c36ccdadc84b23d7a1683adf",
"7755d16edf161d3afff053f2845b72a3398bb0fc364ce9d9d29172d8a46e2691",
"ae566c3b82adb0623c103d2429f50772981259409fb47d6cbc001c5a3dfe0c33",
"cb28ebc03dbe3cb7f1bc27b3e492da8468b... | 1 |
pubchem:778 | Cc1cccc(C)c1NC(=O)c1sccc1SCc1cccc(C(F)(F)F)c1 | 3ecbf6935bbd1cddac52dc22017d1eb35be7032022b052c3bcff6ccca8e56a57 | [
"Cc1ccc(SCC(=O)NC(=O)NCc2ccco2)c(C)c1",
"Fc1ccc(NC(=S)NN=C2CCCCCC2)cc1",
"Cc1nnc(C)c2c(C)n(C(C)c3ccccc3)c(C)c12",
"NC(=O)C(Cc1cc2ccccc2s1)NC(=O)C1CC2(CC(c3cccc(NC(=O)C4CCC(=O)N4)c3)=NO2)CN1C(=O)/C=C/c1c(F)cccc1Cl",
"Cc1ccc(N(C(=O)C2CCC(=O)N2)C2(C(=O)NC3CCCCC3)CCCCC2)cc1",
"O=C(Cn1c(-c2ccc(Cl)cc2)noc1=O)N1... | [
"d0af0fd91f8e9c25689b89daa9259b4a6c1d55f65c20eccceb7c37e75a1ab181",
"a954d7b25c2de7f59fd483aa7cec3c64ec6f25c72a6ee7a88c9f937165c2d12b",
"34257e19b0d4c4a4874549c37781f8afb5e4a35e45a10531d953396e9c6b3b60",
"67a44aab897ccc81be8138e974b1d91741f11902295baa2b63b15c2542bbbbc0",
"75e9b531ac04bc8055c638ba86e6755f288... | 1 |
pubchem:778 | NC(=O)c1ccc(C(F)(F)F)n(Cc2ccc(Cl)cc2)c1=O | a2f363eafdcbd4896d43d22ce448353afd8c57852d67109a94e7595d110bb3aa | [
"Cc1ccc(SCC(=O)NC(=O)NCc2ccco2)c(C)c1",
"Fc1ccc(NC(=S)NN=C2CCCCCC2)cc1",
"Cc1nnc(C)c2c(C)n(C(C)c3ccccc3)c(C)c12",
"NC(=O)C(Cc1cc2ccccc2s1)NC(=O)C1CC2(CC(c3cccc(NC(=O)C4CCC(=O)N4)c3)=NO2)CN1C(=O)/C=C/c1c(F)cccc1Cl",
"Cc1ccc(N(C(=O)C2CCC(=O)N2)C2(C(=O)NC3CCCCC3)CCCCC2)cc1",
"O=C(Cn1c(-c2ccc(Cl)cc2)noc1=O)N1... | [
"d0af0fd91f8e9c25689b89daa9259b4a6c1d55f65c20eccceb7c37e75a1ab181",
"a954d7b25c2de7f59fd483aa7cec3c64ec6f25c72a6ee7a88c9f937165c2d12b",
"34257e19b0d4c4a4874549c37781f8afb5e4a35e45a10531d953396e9c6b3b60",
"67a44aab897ccc81be8138e974b1d91741f11902295baa2b63b15c2542bbbbc0",
"75e9b531ac04bc8055c638ba86e6755f288... | 1 |
pubchem:778 | NC(=O)c1ccc(C(F)(F)F)n(Cc2ccc(Cl)cc2)c1=O | a2f363eafdcbd4896d43d22ce448353afd8c57852d67109a94e7595d110bb3aa | [
"COc1ccc(C2=C(C#N)C(=O)OC2)cc1",
"Cc1cc(C(=O)OCC(=O)NC(=O)NC(C)(C)C)c(C)o1",
"CCOC(=O)C1CCN(Cc2cnc(Oc3ccc(OC)cc3)s2)CC1",
"COC(=O)CCN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1",
"COc1ccc(Cl)cc1NC(=O)N1CCN(S(C)(=O)=O)CC1",
"CCCCOc1ccc(S(=O)(=O)NNC(=O)C2Cc3c(ccc4ccccc34)O2)cc1",
"Cc1cc(C)c2[nH]c(=O)c(... | [
"6f52f851ce41e58d6db2d92c42cbbf4e510590cf5fce337f1d2a102b64907e3d",
"b1a3a18c5dd5e47a9b3418df1d799ae5effe42828f9c7470f117916cf9d0520e",
"e2ff3fcbcfa360d640f46da90515056ae96baad9da9e711342377bbd5fe87777",
"434b9be464ec30e55c177b70de919db66aa77d784d328c1b2724424130d49826",
"32e3d38b22c6cb9b79132e358e9ed67f2c6... | 1 |
pubchem:778 | CCCCCCNS(=O)(=O)c1ccc(Cl)s1 | 329842478919cc50fa49a51e8a60f0758f456cb147a623e27fbe89357e672ea6 | [
"COc1ccc(C2=C(C#N)C(=O)OC2)cc1",
"Cc1cc(C(=O)OCC(=O)NC(=O)NC(C)(C)C)c(C)o1",
"CCOC(=O)C1CCN(Cc2cnc(Oc3ccc(OC)cc3)s2)CC1",
"COC(=O)CCN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1",
"COc1ccc(Cl)cc1NC(=O)N1CCN(S(C)(=O)=O)CC1",
"CCCCOc1ccc(S(=O)(=O)NNC(=O)C2Cc3c(ccc4ccccc34)O2)cc1",
"Cc1cc(C)c2[nH]c(=O)c(... | [
"6f52f851ce41e58d6db2d92c42cbbf4e510590cf5fce337f1d2a102b64907e3d",
"b1a3a18c5dd5e47a9b3418df1d799ae5effe42828f9c7470f117916cf9d0520e",
"e2ff3fcbcfa360d640f46da90515056ae96baad9da9e711342377bbd5fe87777",
"434b9be464ec30e55c177b70de919db66aa77d784d328c1b2724424130d49826",
"32e3d38b22c6cb9b79132e358e9ed67f2c6... | 1 |
pubchem:778 | CCCCCCNS(=O)(=O)c1ccc(Cl)s1 | 329842478919cc50fa49a51e8a60f0758f456cb147a623e27fbe89357e672ea6 | [
"CCN1CCN(Cc2c(C)[nH]c3ccc(C(=O)OC)cc3c2=O)CC1",
"CCOC(=O)C1=C(C)N(CCO)C(=O)NC1c1cccc(O)c1",
"O=C(Cn1ccc2ccccc2c1=O)NCCC(=O)N1CCN(c2cccc(Cl)c2)CC1",
"N#CC(C(=O)c1ccco1)c1ccccn1",
"CC(C)CNC(=O)C(=O)N/N=C/c1cccs1",
"CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)cc1",
"COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ccc(OC(F)(... | [
"95680215e9d3c32b8ad6b6f3f520cd5a0c4ff9876a7556e25e7dc364a85423de",
"59fe72436011cb1930b79be46dde3bf493996401db6718160967eb5c68bd5410",
"fe01effe30bfd028975bdcc5e33859547cb31a7c3be36a6475b6c7b320f49147",
"b2a88aa1aec6e20cbc06c1b7e5a27e40f605ccde0598776b277c619677ea9801",
"0819354b4fb106e8f4c0f630e78fe134b3e... | 1 |
pubchem:778 | CN(C)Cc1ccccc1C1(O)c2ccccc2CSc2ccccc21 | dbc3c65ce2137b55f773ff4d6798f890f50c5e1dc64abe981af3ee41a30fcd1a | [
"CCN1CCN(Cc2c(C)[nH]c3ccc(C(=O)OC)cc3c2=O)CC1",
"CCOC(=O)C1=C(C)N(CCO)C(=O)NC1c1cccc(O)c1",
"O=C(Cn1ccc2ccccc2c1=O)NCCC(=O)N1CCN(c2cccc(Cl)c2)CC1",
"N#CC(C(=O)c1ccco1)c1ccccn1",
"CC(C)CNC(=O)C(=O)N/N=C/c1cccs1",
"CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)cc1",
"COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ccc(OC(F)(... | [
"95680215e9d3c32b8ad6b6f3f520cd5a0c4ff9876a7556e25e7dc364a85423de",
"59fe72436011cb1930b79be46dde3bf493996401db6718160967eb5c68bd5410",
"fe01effe30bfd028975bdcc5e33859547cb31a7c3be36a6475b6c7b320f49147",
"b2a88aa1aec6e20cbc06c1b7e5a27e40f605ccde0598776b277c619677ea9801",
"0819354b4fb106e8f4c0f630e78fe134b3e... | 1 |
pubchem:778 | CN(C)Cc1ccccc1C1(O)c2ccccc2CSc2ccccc21 | dbc3c65ce2137b55f773ff4d6798f890f50c5e1dc64abe981af3ee41a30fcd1a | [
"CCC(Sc1nc(C)cc(C)n1)C(=O)N=C1NN=C(c2ccc(C)cc2)CS1",
"COc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2CC2CCCO2)cc1",
"O=C(c1cccs1)N1CCN(c2ncccn2)CC1",
"CC(C)Oc1ccc(C(CC(=O)O)NC(=O)CSc2nc[nH]n2)cc1",
"CCc1cc2cc(C(=O)N3CCN(c4ccccc4)CC3)sc2s1",
"C=CCn1c(O)cnc1Nc1ccccc1",
"CC1(C)CC(=NO)CC(C)(C)N1"
] | [
"251fbe4ce42ca1f2f986214538386e395eb666ce2ca1d4eec796936f54ae00a5",
"f2561a3ac071c4c824673d11b14bdedcfe4d91a32799d71aeb591c53541a0a24",
"79613eebc408410140307c71648727c32ab3d67ea34fc15cdca7949d45aafde9",
"0d6ad0787f5e43981b31e549c93b4b21669538d9f82af1028c73f99edadf6f18",
"40e5a0d1ec50519ea77cf8dfa7e50da3cdf... | 1 |
pubchem:778 | N#Cc1nc(Cc2ccccc2)oc1NCCCn1ccnc1 | c1b8e080e6dae472f45eba3baa6846361272039470c5726b66a7a3eceba701a1 | [
"CCC(Sc1nc(C)cc(C)n1)C(=O)N=C1NN=C(c2ccc(C)cc2)CS1",
"COc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2CC2CCCO2)cc1",
"O=C(c1cccs1)N1CCN(c2ncccn2)CC1",
"CC(C)Oc1ccc(C(CC(=O)O)NC(=O)CSc2nc[nH]n2)cc1",
"CCc1cc2cc(C(=O)N3CCN(c4ccccc4)CC3)sc2s1",
"C=CCn1c(O)cnc1Nc1ccccc1",
"CC1(C)CC(=NO)CC(C)(C)N1"
] | [
"251fbe4ce42ca1f2f986214538386e395eb666ce2ca1d4eec796936f54ae00a5",
"f2561a3ac071c4c824673d11b14bdedcfe4d91a32799d71aeb591c53541a0a24",
"79613eebc408410140307c71648727c32ab3d67ea34fc15cdca7949d45aafde9",
"0d6ad0787f5e43981b31e549c93b4b21669538d9f82af1028c73f99edadf6f18",
"40e5a0d1ec50519ea77cf8dfa7e50da3cdf... | 1 |
pubchem:778 | N#Cc1nc(Cc2ccccc2)oc1NCCCn1ccnc1 | c1b8e080e6dae472f45eba3baa6846361272039470c5726b66a7a3eceba701a1 | [
"Clc1ccc(SCCn2cncn2)cc1",
"COC(=O)c1cc2sccc2n1CC(=O)Nc1cc(OC)cc(OC)c1",
"Cc1cc(=NO)[nH]c(-c2ccc(Br)cc2)n1",
"COc1cccc(C(=O)CC=Nc2ccc(S(=O)(=O)Nc3cccc(C(C)=O)c3)cc2)c1",
"COc1ccc(C(=O)NN=Cc2cc3ccccc3[nH]c2=S)cc1",
"O=c1[nH]c(SCc2cccc(Cl)c2)nc2c1CCCC2",
"CC(=O)c1c(C)[nH]c(C)c1C(C)=O"
] | [
"c26f8bda4cec248079833fb6c5fcbd0b5376483ae56547c351842222f8d513c6",
"38aa83964bbef60ab03e67d24466b65866991c469906154be6283178bd24b84b",
"09a1bf8fcd0705cd95a4ef22c846ce7ee8cd639574012769493bfe5a60708bca",
"1658a2d7f79369b6dacfbdc8adf49e1b6821c13377feb67f1bce86d9f87714ab",
"87c392e11471c4be11242922f3d06f00f22... | 1 |
pubchem:778 | N#C/C(=C\c1cn(-c2ccccc2)nc1-c1cccnc1)c1nnc2n1CCCCC2 | a368dbd0425bb473a33e379f143e10b42dfa590f929beee1bf0605346f9f4e7a | [
"Clc1ccc(SCCn2cncn2)cc1",
"COC(=O)c1cc2sccc2n1CC(=O)Nc1cc(OC)cc(OC)c1",
"Cc1cc(=NO)[nH]c(-c2ccc(Br)cc2)n1",
"COc1cccc(C(=O)CC=Nc2ccc(S(=O)(=O)Nc3cccc(C(C)=O)c3)cc2)c1",
"COc1ccc(C(=O)NN=Cc2cc3ccccc3[nH]c2=S)cc1",
"O=c1[nH]c(SCc2cccc(Cl)c2)nc2c1CCCC2",
"CC(=O)c1c(C)[nH]c(C)c1C(C)=O"
] | [
"c26f8bda4cec248079833fb6c5fcbd0b5376483ae56547c351842222f8d513c6",
"38aa83964bbef60ab03e67d24466b65866991c469906154be6283178bd24b84b",
"09a1bf8fcd0705cd95a4ef22c846ce7ee8cd639574012769493bfe5a60708bca",
"1658a2d7f79369b6dacfbdc8adf49e1b6821c13377feb67f1bce86d9f87714ab",
"87c392e11471c4be11242922f3d06f00f22... | 1 |
pubchem:778 | N#C/C(=C\c1cn(-c2ccccc2)nc1-c1cccnc1)c1nnc2n1CCCCC2 | a368dbd0425bb473a33e379f143e10b42dfa590f929beee1bf0605346f9f4e7a | [
"CCOC(=O)N1CCN(C(=O)c2ccc3c(=O)n(CCc4ccccc4)c(=O)[nH]c3c2)CC1",
"COc1cccc(-c2nc(NC(C)C)c3ccccc3n2)c1O",
"COc1ccc2cc(/C=C/C(=O)c3ccco3)c(Cl)nc2c1",
"O=C1NC2(CCCCC2)Oc2ccccc21",
"Cn1c2c(c(=O)[nH]c1=O)C(NC(=O)c1ccco1)(C(F)(F)F)C(=O)N2",
"O=C(Nc1ccc(C(=O)N2CCCC2)cc1)c1ccccc1F",
"O=C(OCCN1C(=O)c2ccccc2C1=O)c... | [
"dbf17ab3b272ded9f2eed855db2ab4f9f5ea2ede76bfc31efdfe82261449aea5",
"02ec0f40e0a8d575aab773d0e9f52de0bc9e600f2ef5bdff506f74803f003d6d",
"8063d84dca2cf939fe4b52c54c36663526168c427611740912a18c615a578700",
"1ebe15fb915e6b563bfdda571fb003ebd2852ed885d7120cdda788325c5a400d",
"a165bf096c583ae1e394ff6d28916f2d33c... | 1 |
pubchem:778 | Clc1ccc2c(NCc3ccco3)ncnc2c1 | fb3eba9a09825a16182f9d70d88a40056583d36c21da21a2a25eccd498323276 | [
"CCOC(=O)N1CCN(C(=O)c2ccc3c(=O)n(CCc4ccccc4)c(=O)[nH]c3c2)CC1",
"COc1cccc(-c2nc(NC(C)C)c3ccccc3n2)c1O",
"COc1ccc2cc(/C=C/C(=O)c3ccco3)c(Cl)nc2c1",
"O=C1NC2(CCCCC2)Oc2ccccc21",
"Cn1c2c(c(=O)[nH]c1=O)C(NC(=O)c1ccco1)(C(F)(F)F)C(=O)N2",
"O=C(Nc1ccc(C(=O)N2CCCC2)cc1)c1ccccc1F",
"O=C(OCCN1C(=O)c2ccccc2C1=O)c... | [
"dbf17ab3b272ded9f2eed855db2ab4f9f5ea2ede76bfc31efdfe82261449aea5",
"02ec0f40e0a8d575aab773d0e9f52de0bc9e600f2ef5bdff506f74803f003d6d",
"8063d84dca2cf939fe4b52c54c36663526168c427611740912a18c615a578700",
"1ebe15fb915e6b563bfdda571fb003ebd2852ed885d7120cdda788325c5a400d",
"a165bf096c583ae1e394ff6d28916f2d33c... | 1 |
pubchem:778 | Clc1ccc2c(NCc3ccco3)ncnc2c1 | fb3eba9a09825a16182f9d70d88a40056583d36c21da21a2a25eccd498323276 | [
"CCOc1ccc(C(C)=O)cc1CN1C(=O)NC2(CCCCC2C)C1=O",
"O=C(N=C1NCCS1)C1COc2ccccc2O1",
"Cc1csc(NC(=O)c2ccccc2[N+](=O)[O-])n1",
"CN1/C(=C/C(=O)c2nc(S(C)(=O)=O)ncc2Cl)C(C)(C)c2ccccc21",
"O=C(c1ccc(Cl)cc1)c1c[nH]c(C(=O)C(Cl)(Cl)Cl)c1",
"CC(C(=O)Nc1ccc(N2CCOCC2)cc1)N1C(=O)c2ccccc2C1=O",
"CN(C)c1ccc(C(C(=O)NC(C)(C)C... | [
"13fed44152a5adf5051de577b91bd967969abab00927eaca62dcc201c479e36c",
"596757df7a065b4a625f4ea045b1b11a570b593c9258f151a6ca2811aa37309d",
"06ad87251d514dedbcc4ccaa6d129a606d815f2a00af5f5a51ab78197b24ca77",
"8d4f432be0ed69cead769c46b46feb794e820c831a4d18439a081ccf9de09532",
"113cf8de1672b1d194d7fefb71c4d549795... | 1 |
pubchem:778 | CCn1c(O)c(N=NC(=O)C=NC(=O)CCc2ccco2)c2ccccc21 | d706842af628072bc954d8ebc875722c0863d95741c9ed1597899e91e91a2f60 | [
"CCOc1ccc(C(C)=O)cc1CN1C(=O)NC2(CCCCC2C)C1=O",
"O=C(N=C1NCCS1)C1COc2ccccc2O1",
"Cc1csc(NC(=O)c2ccccc2[N+](=O)[O-])n1",
"CN1/C(=C/C(=O)c2nc(S(C)(=O)=O)ncc2Cl)C(C)(C)c2ccccc21",
"O=C(c1ccc(Cl)cc1)c1c[nH]c(C(=O)C(Cl)(Cl)Cl)c1",
"CC(C(=O)Nc1ccc(N2CCOCC2)cc1)N1C(=O)c2ccccc2C1=O",
"CN(C)c1ccc(C(C(=O)NC(C)(C)C... | [
"13fed44152a5adf5051de577b91bd967969abab00927eaca62dcc201c479e36c",
"596757df7a065b4a625f4ea045b1b11a570b593c9258f151a6ca2811aa37309d",
"06ad87251d514dedbcc4ccaa6d129a606d815f2a00af5f5a51ab78197b24ca77",
"8d4f432be0ed69cead769c46b46feb794e820c831a4d18439a081ccf9de09532",
"113cf8de1672b1d194d7fefb71c4d549795... | 1 |
pubchem:778 | CCn1c(O)c(N=NC(=O)C=NC(=O)CCc2ccco2)c2ccccc21 | d706842af628072bc954d8ebc875722c0863d95741c9ed1597899e91e91a2f60 | [
"O=C(Nc1ccccc1)Nc1nncs1",
"O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(-n2c(O)c3c(c2O)C2C=CC3C2)cc1",
"O=C(CN(Cc1ccc(F)cc1)C(=O)C1CSC(=O)C1)NC1CCCCC1",
"CCOC(=O)N1CCN(C(=O)c2ccccc2NC(=O)c2ccc(OC)cc2)CC1",
"COCCn1cnc2cc(C)c(C)cc21",
"CCCCOC(=O)c1ccc(NC(=O)c2cnc3n(c2=O)CCS3)cc1",
"CCN1CCC2(CCNC2)C1"
] | [
"8039fa9a8ab8636a26b4d6709ccc35b5a306cd842453d44825323c4b6e58fcba",
"6bfcd65badf5298c0218a94aba4903be4e0b51261c0869a76b2faffdbad4eb2e",
"89a6bf8dd0c2f6c79efc4673757e2d3dd0ab5055e99d75347069f4f9103db49b",
"6e1defb2f765c0a76cd563086b4e76f76f633a2ce7dff157534a1243555f0175",
"276d4fde5d00b2e32e77f3ea53189a4867d... | 1 |
pubchem:778 | CCOc1ccc(NC(=O)N(CCCN2CCOCC2)Cc2cccnc2)cc1 | bed3c62a6eda8def7752aa7eaeec5ddca0864a6d2b408d107a65afbcba4cdc14 | [
"O=C(Nc1ccccc1)Nc1nncs1",
"O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(-n2c(O)c3c(c2O)C2C=CC3C2)cc1",
"O=C(CN(Cc1ccc(F)cc1)C(=O)C1CSC(=O)C1)NC1CCCCC1",
"CCOC(=O)N1CCN(C(=O)c2ccccc2NC(=O)c2ccc(OC)cc2)CC1",
"COCCn1cnc2cc(C)c(C)cc21",
"CCCCOC(=O)c1ccc(NC(=O)c2cnc3n(c2=O)CCS3)cc1",
"CCN1CCC2(CCNC2)C1"
] | [
"8039fa9a8ab8636a26b4d6709ccc35b5a306cd842453d44825323c4b6e58fcba",
"6bfcd65badf5298c0218a94aba4903be4e0b51261c0869a76b2faffdbad4eb2e",
"89a6bf8dd0c2f6c79efc4673757e2d3dd0ab5055e99d75347069f4f9103db49b",
"6e1defb2f765c0a76cd563086b4e76f76f633a2ce7dff157534a1243555f0175",
"276d4fde5d00b2e32e77f3ea53189a4867d... | 1 |
pubchem:778 | CCOc1ccc(NC(=O)N(CCCN2CCOCC2)Cc2cccnc2)cc1 | bed3c62a6eda8def7752aa7eaeec5ddca0864a6d2b408d107a65afbcba4cdc14 | [
"Cc1ccccc1C(=O)Nc1sc(C)c(C)c1C(=O)c1ccccc1",
"O=C(NCc1ccccc1)C(c1cccnc1)N(Cc1ccco1)C(=O)c1ccccn1",
"Cc1cc(C)n2c(SCc3cccs3)nnc2n1",
"O=C(CCCn1c(=S)[nH]c2ccccc2c1=O)NCc1ccco1",
"COC(=O)c1oc2ccc(Cl)cc2c1NC(C)=O",
"CC(C)Oc1ccc(Cc2cc(O)[nH]c2O)cc1",
"CCn1c(O)cc(N2CCN(c3ccc(OC)cc3)CC2)c1O"
] | [
"2b773c5b37d9f6fa3feaf21196bacf9452b0cd2cf4a774954ed61c11e3039a4e",
"2a8d995e91d3d55a045873b1a38e18bc5ed5ee5fc09aace976bccfd1305144b8",
"d214f0819313b0432ee1065e4828464bf7f6dbc98a53d708c102a973837ff35d",
"f4a71f9bfc1a03a67e4b04354fb75fc9ef4037078796bae1a1c197b921f2d903",
"2be69229ee75d14092de2be5d9718b76aaa... | 1 |
pubchem:778 | CC(NC(=O)CCOc1ccccc1)c1ccccc1 | d7ba610e835db756b321b94948eccefe847d4dd314e59148ad5d19639629d063 | [
"Cc1ccccc1C(=O)Nc1sc(C)c(C)c1C(=O)c1ccccc1",
"O=C(NCc1ccccc1)C(c1cccnc1)N(Cc1ccco1)C(=O)c1ccccn1",
"Cc1cc(C)n2c(SCc3cccs3)nnc2n1",
"O=C(CCCn1c(=S)[nH]c2ccccc2c1=O)NCc1ccco1",
"COC(=O)c1oc2ccc(Cl)cc2c1NC(C)=O",
"CC(C)Oc1ccc(Cc2cc(O)[nH]c2O)cc1",
"CCn1c(O)cc(N2CCN(c3ccc(OC)cc3)CC2)c1O"
] | [
"2b773c5b37d9f6fa3feaf21196bacf9452b0cd2cf4a774954ed61c11e3039a4e",
"2a8d995e91d3d55a045873b1a38e18bc5ed5ee5fc09aace976bccfd1305144b8",
"d214f0819313b0432ee1065e4828464bf7f6dbc98a53d708c102a973837ff35d",
"f4a71f9bfc1a03a67e4b04354fb75fc9ef4037078796bae1a1c197b921f2d903",
"2be69229ee75d14092de2be5d9718b76aaa... | 1 |
pubchem:778 | CC(NC(=O)CCOc1ccccc1)c1ccccc1 | d7ba610e835db756b321b94948eccefe847d4dd314e59148ad5d19639629d063 | [
"Nc1nonc1C(=O)OCC(=O)N1CCCCC1",
"Cc1ccc(-n2nnc3c(SCC(=O)NCC4CCCO4)ncnc32)cc1",
"O=C(Cc1c(O)[nH]c2ccccc2c1=O)NCc1ccccc1",
"CCC(=O)Nc1nc2ccccc2n1CCN1CCOCC1",
"Cc1ccn2cc(C(=O)Nc3nnc(C)s3)nc2c1",
"Cn1c(=O)n(C)c2cc(S(=O)(=O)NCCO)ccc21",
"C=CCN(C(=O)CCC(=O)Nc1cc(C)on1)C(C(=O)NC(C)(C)C)c1cccc(OC)c1OC"
] | [
"55f79f25e5d67026460678200c7c9e3d8440a6e6539c3f925ebf2e2ea139e11d",
"4126e43c2aa9b56c8e24f54b2c28fca920d343e355c5bc6dd1a04ec3e7cea060",
"0d0e17034163eb56da3cb83b707c2965ca23b9bc2275e1b07fcfaf7a2592021d",
"acd0c2c787407f40768646baef85b406fe9d6a272a92c46b8398b06a97bdfd89",
"cd29415fe2626828fe0bfd25d8927262290... | 1 |
pubchem:778 | C=CCOC(=O)C1C(C)=NC(SCC(=O)N(CC)CC)=C(C#N)C1c1ccco1 | 4c1a604e734b8e93073a5503fdb50083ad0b4c29e355b5e1096ac9add45bddbc | [
"Nc1nonc1C(=O)OCC(=O)N1CCCCC1",
"Cc1ccc(-n2nnc3c(SCC(=O)NCC4CCCO4)ncnc32)cc1",
"O=C(Cc1c(O)[nH]c2ccccc2c1=O)NCc1ccccc1",
"CCC(=O)Nc1nc2ccccc2n1CCN1CCOCC1",
"Cc1ccn2cc(C(=O)Nc3nnc(C)s3)nc2c1",
"Cn1c(=O)n(C)c2cc(S(=O)(=O)NCCO)ccc21",
"C=CCN(C(=O)CCC(=O)Nc1cc(C)on1)C(C(=O)NC(C)(C)C)c1cccc(OC)c1OC"
] | [
"55f79f25e5d67026460678200c7c9e3d8440a6e6539c3f925ebf2e2ea139e11d",
"4126e43c2aa9b56c8e24f54b2c28fca920d343e355c5bc6dd1a04ec3e7cea060",
"0d0e17034163eb56da3cb83b707c2965ca23b9bc2275e1b07fcfaf7a2592021d",
"acd0c2c787407f40768646baef85b406fe9d6a272a92c46b8398b06a97bdfd89",
"cd29415fe2626828fe0bfd25d8927262290... | 1 |
pubchem:778 | C=CCOC(=O)C1C(C)=NC(SCC(=O)N(CC)CC)=C(C#N)C1c1ccco1 | 4c1a604e734b8e93073a5503fdb50083ad0b4c29e355b5e1096ac9add45bddbc | [
"O=c1c(C=Nc2ccc(Cl)cc2)c[nH]n1-c1cccc(Cl)n1",
"CC(C)(C)NC(=O)COC(=O)c1cncc(Br)c1",
"CCOc1ccc(-n2nnc3c(=O)n(CC(=O)c4ccccc4)cnc32)cc1",
"CCCCCC=C(C)c1sc(=S)[nH]c1O",
"Cc1ccc(-c2nsc3c(N4CCN(C(=O)c5ccco5)CC4)ncnc23)cc1",
"Fc1ccccc1N1CCN(CCCNc2ccc3nncn3n2)CC1",
"Cc1cc(C(F)(F)F)n2nc(-c3sccc3-n3cccc3)cc2n1"
] | [
"b2614153c0b9dc06e805be9798b36cc02e3984a3ff758bc21dddff0ee6e7ceca",
"44d5f6c31996d407ceb47495d4b09146cf1e04de0f0513e04f58c4c800b1a73d",
"52af1803960bb5a71e9ad25fa693eab406499594aa376532a151d62f3e500062",
"1d26c71dc8226a1f85185ccc14c1cdc0ee568db182a915fd585ec9c80b2f31f9",
"7697673e1b1c21058b26ce2e75bf97c5651... | 1 |
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