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:1665423 | Fc1cccc2[nH]cc(Cc3c[nH]c4cccc(F)c34)c12 | 88f6fd062e971ae112b7dc7cf3cab9ddc33646ddf2106fa97fb644dd366975cf | [
"Cn1cc(Cc2cn(C)c3ccccc23)c2ccccc21",
"CCCC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12",
"COc1ccc2[nH]cc(Cc3c(O)[nH]c4ccccc34)c2c1",
"Fc1cc2c(Cc3c[nH]c4cc(Cl)c(F)cc34)c[nH]c2cc1Cl",
"COC(=O)c1ccc2[nH]cc(Cc3c[nH]c4ccccc34)c2c1",
"O=C(O)c1ccc2[nH]cc(Cc3c[nH]c4ccc(C(=O)O)cc34)c2c1",
"COc1ccc(C(c2c[nH]c3ccccc23)c2c[n... | [
"260106fc9b5eee5ee4a84d86b512b78a84a6b2e638cd379bb75a949f157ea33e",
"64605f82c0fafe4f3e56aeb00c85e94b5537d4572607f530edd8e94a28ee486e",
"d64c2b71f1500616c4cc44bf840c4a1f23a66cb799cf1d03764ee10649b723e7",
"e69f8319837cf02fc558b29538dbcf7de8a59d4f5777e9372e65453cf91f8b14",
"9cab3bbab19ff4661d6c77132d8c603f375... | 1.624333 |
chembl:1665423 | Fc1cccc2[nH]cc(Cc3c[nH]c4cccc(F)c34)c12 | 88f6fd062e971ae112b7dc7cf3cab9ddc33646ddf2106fa97fb644dd366975cf | [
"Clc1cc(Cl)c2c(Cc3c[nH]c4cc(Cl)cc(Cl)c34)c[nH]c2c1",
"Oc1[nH]c2ccccc2c1Cc1ccc2[nH]ccc2c1",
"COC(=O)c1ccc2[nH]cc(Cc3c[nH]c4ccc(C(=O)OC)cc34)c2c1",
"COc1ccc2[nH]cc(C=C3C(=O)Nc4ccccc43)c2c1",
"O=Cc1ccc2[nH]cc(Cc3c[nH]c4ccc(C=O)cc34)c2c1",
"Oc1[nH]c2ccc(F)cc2c1Cc1c[nH]c2ccc(F)cc12",
"O=C(O)c1ccc2[nH]cc(Cc3c... | [
"b191f902798da315087cf7b4516347a82b6246183ff9cbfc0959f570ff05561b",
"c870cfec5d2e39fe776be5c6f842e867a6c97c6c8cde130d779a37a597100625",
"f851c51bd47b4a91c20f1a7d9ae8e8794aa894f0d961f095f1a5294bf3c4460c",
"e861dfd670d9976e28e41cbcc3267d1403221f0997569b0c2391bf3b44f2e6c3",
"2881c6ced01d2c8d465b134d1f235e4a099... | 1.624333 |
chembl:1665423 | COc1ccc2[nH]cc(Cc3c[nH]c4ccc(OC)cc34)c2c1 | de0274e5c852576fed8ba9e8614a7c335194fb0357c6ffb73619c9cca015018f | [
"Clc1cc(Cl)c2c(Cc3c[nH]c4cc(Cl)cc(Cl)c34)c[nH]c2c1",
"Oc1[nH]c2ccccc2c1Cc1ccc2[nH]ccc2c1",
"COC(=O)c1ccc2[nH]cc(Cc3c[nH]c4ccc(C(=O)OC)cc34)c2c1",
"COc1ccc2[nH]cc(C=C3C(=O)Nc4ccccc43)c2c1",
"O=Cc1ccc2[nH]cc(Cc3c[nH]c4ccc(C=O)cc34)c2c1",
"Oc1[nH]c2ccc(F)cc2c1Cc1c[nH]c2ccc(F)cc12",
"O=C(O)c1ccc2[nH]cc(Cc3c... | [
"b191f902798da315087cf7b4516347a82b6246183ff9cbfc0959f570ff05561b",
"c870cfec5d2e39fe776be5c6f842e867a6c97c6c8cde130d779a37a597100625",
"f851c51bd47b4a91c20f1a7d9ae8e8794aa894f0d961f095f1a5294bf3c4460c",
"e861dfd670d9976e28e41cbcc3267d1403221f0997569b0c2391bf3b44f2e6c3",
"2881c6ced01d2c8d465b134d1f235e4a099... | 1.623 |
chembl:1665423 | COc1ccc2[nH]cc(Cc3c[nH]c4ccc(OC)cc34)c2c1 | de0274e5c852576fed8ba9e8614a7c335194fb0357c6ffb73619c9cca015018f | [
"Cc1ccc2c(Cc3c[nH]c4cc(C)ccc34)c[nH]c2c1",
"Fc1cc2cc[nH]c2cc1F",
"c1ccc2c(C(c3c[nH]c4ccccc34)c3c[nH]c4ccccc34)c[nH]c2c1",
"O=C1Nc2ccccc2C1=Cc1c[nH]c2ccccc12",
"O=[N+]([O-])c1ccc2[nH]cc(Cc3c[nH]c4ccc([N+](=O)[O-])cc34)c2c1",
"Oc1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1",
"COc1ccc2[nH]cc(C=C3C(=O)Nc4cc... | [
"47d66df9731b2945b0a1a1cb00adb59cd38442fdabc4eb4f745b3cd32143ebda",
"991dde3e76c426645057e85cae6baac8a28f1f0ccc2713dc1251c04f28fc09d9",
"77f1bb36b2b599257d009e2d8fc9f8816218e45953bca080df9555aa98135107",
"fca6d63fc3cec7f570fee6ad1d218dfa03001a3d41a8f414316fe16118083a4b",
"cdb3d825db059fc5ea1dca5769682c79852... | 1.623 |
chembl:1665423 | Fc1ccc2[nH]cc(Cc3c[nH]c4ccc(F)c(F)c34)c2c1F | cb00cae90c04bc6096eb634d647f2e780d289477d78aef9fca8dadd5d6de32de | [
"Cc1ccc2c(Cc3c[nH]c4cc(C)ccc34)c[nH]c2c1",
"Fc1cc2cc[nH]c2cc1F",
"c1ccc2c(C(c3c[nH]c4ccccc34)c3c[nH]c4ccccc34)c[nH]c2c1",
"O=C1Nc2ccccc2C1=Cc1c[nH]c2ccccc12",
"O=[N+]([O-])c1ccc2[nH]cc(Cc3c[nH]c4ccc([N+](=O)[O-])cc34)c2c1",
"Oc1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1",
"COc1ccc2[nH]cc(C=C3C(=O)Nc4cc... | [
"47d66df9731b2945b0a1a1cb00adb59cd38442fdabc4eb4f745b3cd32143ebda",
"991dde3e76c426645057e85cae6baac8a28f1f0ccc2713dc1251c04f28fc09d9",
"77f1bb36b2b599257d009e2d8fc9f8816218e45953bca080df9555aa98135107",
"fca6d63fc3cec7f570fee6ad1d218dfa03001a3d41a8f414316fe16118083a4b",
"cdb3d825db059fc5ea1dca5769682c79852... | 1.622333 |
chembl:1665423 | Fc1ccc2[nH]cc(Cc3c[nH]c4ccc(F)c(F)c34)c2c1F | cb00cae90c04bc6096eb634d647f2e780d289477d78aef9fca8dadd5d6de32de | [
"Cc1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1",
"CC(c1c[nH]c2cccc(F)c12)c1c[nH]c2cccc(F)c12",
"CCC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12",
"O=[N+]([O-])c1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1",
"COc1ccc2c(Cc3c[nH]c4cc(OC)ccc34)c[nH]c2c1",
"c1ccc(COc2ccc3[nH]cc(Cc4c[nH]c5ccc(OCc6ccccc6)cc45)c3c2)cc1",
... | [
"e22afd95c4732f10f4f4737b993098bf4ea602948e8aa79eb576d9659c341e36",
"87623e17e8ede5a82fffa6a26a049ff31ef8cf3afe4772b0c1d0b3a11de54a46",
"b58c5ff9fc18abaff0038932c1aa5907c3b205367acf859e02cd123104583d0f",
"513e609b47f300502886edd52fa5ca155e58966e72e6089bfddb905d1ad9ed2e",
"cde7adb7ab42dbcdb669ec092d7d92de7b9... | 1.622333 |
chembl:1665423 | O=C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12 | e207b154b9e5d0d470070be55e5c59fcf5e23bbc51eda8310b1ea4a90394ddc7 | [
"Cc1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1",
"CC(c1c[nH]c2cccc(F)c12)c1c[nH]c2cccc(F)c12",
"CCC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12",
"O=[N+]([O-])c1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1",
"COc1ccc2c(Cc3c[nH]c4cc(OC)ccc34)c[nH]c2c1",
"c1ccc(COc2ccc3[nH]cc(Cc4c[nH]c5ccc(OCc6ccccc6)cc45)c3c2)cc1",
... | [
"e22afd95c4732f10f4f4737b993098bf4ea602948e8aa79eb576d9659c341e36",
"87623e17e8ede5a82fffa6a26a049ff31ef8cf3afe4772b0c1d0b3a11de54a46",
"b58c5ff9fc18abaff0038932c1aa5907c3b205367acf859e02cd123104583d0f",
"513e609b47f300502886edd52fa5ca155e58966e72e6089bfddb905d1ad9ed2e",
"cde7adb7ab42dbcdb669ec092d7d92de7b9... | 1.617 |
chembl:1665423 | O=C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12 | e207b154b9e5d0d470070be55e5c59fcf5e23bbc51eda8310b1ea4a90394ddc7 | [
"c1cc2c(c(C(c3c[nH]c4ccccc34)c3c[nH]c4ccccc34)c1)OCO2",
"c1cnc2[nH]cc(Cc3c[nH]c4ncccc34)c2c1",
"CCCCC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12",
"Cc1ccc2[nH]cc(Cc3c[nH]c4ccc(C)cc34)c2c1",
"Clc1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1",
"O=C1Nc2ccc(F)cc2C1=Cc1c[nH]c2ccc(F)cc12",
"Fc1ccc(C(c2c[nH]c3ccccc23)c2... | [
"b26d5a2f077abacc5a8c83a4bd1490481378ae46f24c0e08887d8d7668ad6972",
"166656477a3c97c1065998f7622ea709d572d81e4ca32bf263b54693fa8e71dd",
"cb257c1cf140ecf8eb1a3d34938dc46c96c48c44ce2d7206c6aa5d2eec91d063",
"d893ca0b615a065f1acbe8145d695bf9312a9caf594305f40a3d6ffeef2df406",
"fb71c3c12129d44c7d5899e15e17196317f... | 1.617 |
chembl:1665423 | Fc1ccc2c(Cc3c[nH]c4cc(F)ccc34)c[nH]c2c1 | 956dbaffbd47b32e7b1c6b71d22c97f08c9a4fdfced19157120178726e70bb00 | [
"c1cc2c(c(C(c3c[nH]c4ccccc34)c3c[nH]c4ccccc34)c1)OCO2",
"c1cnc2[nH]cc(Cc3c[nH]c4ncccc34)c2c1",
"CCCCC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12",
"Cc1ccc2[nH]cc(Cc3c[nH]c4ccc(C)cc34)c2c1",
"Clc1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1",
"O=C1Nc2ccc(F)cc2C1=Cc1c[nH]c2ccc(F)cc12",
"Fc1ccc(C(c2c[nH]c3ccccc23)c2... | [
"b26d5a2f077abacc5a8c83a4bd1490481378ae46f24c0e08887d8d7668ad6972",
"166656477a3c97c1065998f7622ea709d572d81e4ca32bf263b54693fa8e71dd",
"cb257c1cf140ecf8eb1a3d34938dc46c96c48c44ce2d7206c6aa5d2eec91d063",
"d893ca0b615a065f1acbe8145d695bf9312a9caf594305f40a3d6ffeef2df406",
"fb71c3c12129d44c7d5899e15e17196317f... | 1.615 |
chembl:1665423 | Fc1ccc2c(Cc3c[nH]c4cc(F)ccc34)c[nH]c2c1 | 956dbaffbd47b32e7b1c6b71d22c97f08c9a4fdfced19157120178726e70bb00 | [
"N#Cc1ccc2[nH]cc(Cc3c[nH]c4ccc(C#N)cc34)c2c1",
"O=C1Nc2ccccc2C1=Cc1c[nH]c2ccc(F)cc12",
"Cn1cc(Cc2c[nH]c3ccccc23)c2ccccc21",
"CC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12",
"CC(C)C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12",
"COc1cccc2c(Cc3c[nH]c4c(OC)cccc34)c[nH]c12",
"COc1cccc2[nH]cc(Cc3c[nH]c4cccc(OC)c34)c12"
] | [
"93175a9c07eaf886ab612a9edbf53cace2924ca1e57750021d763e4d21f5bb4f",
"2411eb192ce38d8bf29e0afe5fe0e1fb480d60e1302c0e1588d115e890f02aa3",
"4929bf3dbfc71d95a3e54a5834fc7a9ad874c51582fb9b56d02550b7baddf23d",
"8289bdc5883b81055c3858bf5b547403dc9d3cb1afc423b08e2892b9070fdd3b",
"92c88b8a35d975a6e0b8e7793a9d172a203... | 1.615 |
chembl:1665423 | CCCCCCCC=CCCc1c(O)c(O)cc(O)c1O | 6cfb8932f596c340cf8ba1c2efecbdb5ad3ba5d727d1fa87e9b8583437e3a8b8 | [
"N#Cc1ccc2[nH]cc(Cc3c[nH]c4ccc(C#N)cc34)c2c1",
"O=C1Nc2ccccc2C1=Cc1c[nH]c2ccc(F)cc12",
"Cn1cc(Cc2c[nH]c3ccccc23)c2ccccc21",
"CC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12",
"CC(C)C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12",
"COc1cccc2c(Cc3c[nH]c4c(OC)cccc34)c[nH]c12",
"COc1cccc2[nH]cc(Cc3c[nH]c4cccc(OC)c34)c12"
] | [
"93175a9c07eaf886ab612a9edbf53cace2924ca1e57750021d763e4d21f5bb4f",
"2411eb192ce38d8bf29e0afe5fe0e1fb480d60e1302c0e1588d115e890f02aa3",
"4929bf3dbfc71d95a3e54a5834fc7a9ad874c51582fb9b56d02550b7baddf23d",
"8289bdc5883b81055c3858bf5b547403dc9d3cb1afc423b08e2892b9070fdd3b",
"92c88b8a35d975a6e0b8e7793a9d172a203... | 1.611667 |
chembl:1665423 | CCCCCCCC=CCCc1c(O)c(O)cc(O)c1O | 6cfb8932f596c340cf8ba1c2efecbdb5ad3ba5d727d1fa87e9b8583437e3a8b8 | [
"Clc1ccc2c(Cc3c[nH]c4cc(Cl)ccc34)c[nH]c2c1",
"Cc1[nH]c2ccccc2c1Cc1c(C)[nH]c2ccccc12",
"O=C1Nc2ccccc2C1=Cc1ccc2[nH]ccc2c1",
"Cn1cc(Cc2cn(C)c3ccccc23)c2ccccc21",
"CCCC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12",
"COc1ccc2[nH]cc(Cc3c(O)[nH]c4ccccc34)c2c1",
"Fc1cc2c(Cc3c[nH]c4cc(Cl)c(F)cc34)c[nH]c2cc1Cl"
] | [
"96a54c548d04255af54db5a726b048ef7a86f82096269cbe3b74cf47b51c565c",
"a67428239496e9d3292d08e003d14463d3bcfe83de88fb0487d975dece69b0fe",
"ce4f7fbccb7e8f9caef5835f409f76bc79442ea7acb717fd35c4c120375ea044",
"260106fc9b5eee5ee4a84d86b512b78a84a6b2e638cd379bb75a949f157ea33e",
"64605f82c0fafe4f3e56aeb00c85e94b553... | 1.611667 |
chembl:1665423 | Cc1cccc2[nH]cc(Cc3c[nH]c4cccc(C)c34)c12 | 66b4d0e74ad31cc6d4030fce6c4f0b3b8000919d5af69fe7658e123f36fd0d26 | [
"Clc1ccc2c(Cc3c[nH]c4cc(Cl)ccc34)c[nH]c2c1",
"Cc1[nH]c2ccccc2c1Cc1c(C)[nH]c2ccccc12",
"O=C1Nc2ccccc2C1=Cc1ccc2[nH]ccc2c1",
"Cn1cc(Cc2cn(C)c3ccccc23)c2ccccc21",
"CCCC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12",
"COc1ccc2[nH]cc(Cc3c(O)[nH]c4ccccc34)c2c1",
"Fc1cc2c(Cc3c[nH]c4cc(Cl)c(F)cc34)c[nH]c2cc1Cl"
] | [
"96a54c548d04255af54db5a726b048ef7a86f82096269cbe3b74cf47b51c565c",
"a67428239496e9d3292d08e003d14463d3bcfe83de88fb0487d975dece69b0fe",
"ce4f7fbccb7e8f9caef5835f409f76bc79442ea7acb717fd35c4c120375ea044",
"260106fc9b5eee5ee4a84d86b512b78a84a6b2e638cd379bb75a949f157ea33e",
"64605f82c0fafe4f3e56aeb00c85e94b553... | 1.608667 |
chembl:1665423 | Cc1cccc2[nH]cc(Cc3c[nH]c4cccc(C)c34)c12 | 66b4d0e74ad31cc6d4030fce6c4f0b3b8000919d5af69fe7658e123f36fd0d26 | [
"COC(=O)c1ccc2[nH]cc(Cc3c[nH]c4ccccc34)c2c1",
"O=C(O)c1ccc2[nH]cc(Cc3c[nH]c4ccc(C(=O)O)cc34)c2c1",
"COc1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1",
"Clc1cc(Cl)c2c(Cc3c[nH]c4cc(Cl)cc(Cl)c34)c[nH]c2c1",
"Oc1[nH]c2ccccc2c1Cc1ccc2[nH]ccc2c1",
"COC(=O)c1ccc2[nH]cc(Cc3c[nH]c4ccc(C(=O)OC)cc34)c2c1",
"COc1ccc... | [
"9cab3bbab19ff4661d6c77132d8c603f375aed88cc2f6db7f01bdfa4c31d490b",
"a619001c11ff01a4a2dcc5199345c289ce71e18d7d43e18e303f1512ff631266",
"9ffacca1d077b94eb8db64f5a568bcf1f927e6f849f2e86e61bea70b31cf1827",
"b191f902798da315087cf7b4516347a82b6246183ff9cbfc0959f570ff05561b",
"c870cfec5d2e39fe776be5c6f842e867a6c... | 1.608667 |
chembl:1670780 | O=C(O)/C=C/C(O)c1ccc(OCc2ccc(Br)cc2)cc1 | e07923f5bb0b0dde48a4dad084bd04e7db31d3a2ed800a5b7b0e89398ea76c32 | [
"O=C(O)C1=C(c2ccccc2)C(O)CC1",
"Cc1ccc(C2=C(C(=O)O)CCC2O)cc1",
"O=C(O)C1CCC[C@@H](O)C1",
"O=C(O)C1CC[C@@](O)(c2ccccc2)C1",
"O=C(O)C1=CCCC1",
"O=C(O)C1CC(O)C1",
"O=C(O)C1=C(c2ccc(Cl)cc2)C(O)CC1"
] | [
"41c0d704df614fea31279a188d786cd27abdeaa000ebf9f007904f4614b5ee03",
"65d9061fe520936afbdf6796f37a92b2380a01a1b3f6529e39517b52716fcad2",
"576d3a9c89912e9d49de43ac9bb16d5f4383a299851cbd31dd64211dda1cdc65",
"731c8fd5ccdc3d54894458e0fe671dc923beecabe8ca3e5fd634d2f580905de9",
"f837711c63c0292945378748d63969f5440... | 1.588 |
chembl:1670780 | O=C(O)/C=C/C(O)c1ccc(OCc2ccc(Br)cc2)cc1 | e07923f5bb0b0dde48a4dad084bd04e7db31d3a2ed800a5b7b0e89398ea76c32 | [
"COc1cccc(CC2=C(C(=O)O)CCC2O)c1",
"O=C(O)C1=C(c2ccc(Cl)c(Cl)c2)C(O)CC1",
"O=C(O)C1=C(Cc2ccccc2)C(O)CC1",
"O=C(O)C1CCC(O)C1",
"CC1=C(C(=O)O)CCC1O",
"O=C(O)C1=CC(c2ccccc2)CC1",
"COc1ccc(C2=C(C(=O)O)CCC2O)cc1"
] | [
"3c7a15d8001f18157916259df4f9ec99eaaff32155090c1e57c57caae3f3aa73",
"b1dcadaf5a757b36fb04a5962f26e4e3a3da850b4d5fe6fc86ac7f343e54e4e6",
"4649c6f532a7b4b36e0da22fe28f9d67514f4ee625f7b9bee2f714b5c6d32aaa",
"241d12649f1ca02abe843e489ba8e76d65229807aceb98ba015596dcf8040a79",
"ac8ce23be75716c5948ace075ac2c3deb08... | 1.588 |
chembl:1670780 | O=C(O)/C=C/C(O)c1ccc(Cc2ccccc2)cc1 | e436cc765b35229577539d2d0fd3feb9c47275ecdf0e5e1cb48ffc7ecac8780e | [
"COc1cccc(CC2=C(C(=O)O)CCC2O)c1",
"O=C(O)C1=C(c2ccc(Cl)c(Cl)c2)C(O)CC1",
"O=C(O)C1=C(Cc2ccccc2)C(O)CC1",
"O=C(O)C1CCC(O)C1",
"CC1=C(C(=O)O)CCC1O",
"O=C(O)C1=CC(c2ccccc2)CC1",
"COc1ccc(C2=C(C(=O)O)CCC2O)cc1"
] | [
"3c7a15d8001f18157916259df4f9ec99eaaff32155090c1e57c57caae3f3aa73",
"b1dcadaf5a757b36fb04a5962f26e4e3a3da850b4d5fe6fc86ac7f343e54e4e6",
"4649c6f532a7b4b36e0da22fe28f9d67514f4ee625f7b9bee2f714b5c6d32aaa",
"241d12649f1ca02abe843e489ba8e76d65229807aceb98ba015596dcf8040a79",
"ac8ce23be75716c5948ace075ac2c3deb08... | 1.584 |
chembl:1670780 | O=C(O)/C=C/C(O)c1ccc(Cc2ccccc2)cc1 | e436cc765b35229577539d2d0fd3feb9c47275ecdf0e5e1cb48ffc7ecac8780e | [
"CCC1=C(C(=O)O)CCC1O",
"O=C(O)[C@]12CC[C@@H](O)[C@H]1C2",
"C=CCC1=C(C(=O)O)CCC1O",
"O=C(O)C1=C(c2ccccc2)C(O)CC1",
"Cc1ccc(C2=C(C(=O)O)CCC2O)cc1",
"O=C(O)C1CCC[C@@H](O)C1",
"O=C(O)C1CC[C@@](O)(c2ccccc2)C1"
] | [
"270acd38334855ce112d9ee3f864c4916d456ce817c8b436af34c3c8008f1648",
"96f02734e7a4d6285bf0c83f7bf25f8eb811b9da241768b166b1f5fe5e84f4a2",
"51ae9170034ddac9092031776335a24594ebd66f592860e6f80c24e0a9d06d35",
"41c0d704df614fea31279a188d786cd27abdeaa000ebf9f007904f4614b5ee03",
"65d9061fe520936afbdf6796f37a92b2380... | 1.584 |
chembl:1670780 | O=C(O)/C=C/C(O)c1ccc(OCc2ccccc2)cc1 | b87ac57bd84bf7d6dd6149b34897d6b587652745cf10c830dde8b0836576578f | [
"CCC1=C(C(=O)O)CCC1O",
"O=C(O)[C@]12CC[C@@H](O)[C@H]1C2",
"C=CCC1=C(C(=O)O)CCC1O",
"O=C(O)C1=C(c2ccccc2)C(O)CC1",
"Cc1ccc(C2=C(C(=O)O)CCC2O)cc1",
"O=C(O)C1CCC[C@@H](O)C1",
"O=C(O)C1CC[C@@](O)(c2ccccc2)C1"
] | [
"270acd38334855ce112d9ee3f864c4916d456ce817c8b436af34c3c8008f1648",
"96f02734e7a4d6285bf0c83f7bf25f8eb811b9da241768b166b1f5fe5e84f4a2",
"51ae9170034ddac9092031776335a24594ebd66f592860e6f80c24e0a9d06d35",
"41c0d704df614fea31279a188d786cd27abdeaa000ebf9f007904f4614b5ee03",
"65d9061fe520936afbdf6796f37a92b2380... | 1.581 |
chembl:1670780 | O=C(O)/C=C/C(O)c1ccc(OCc2ccccc2)cc1 | b87ac57bd84bf7d6dd6149b34897d6b587652745cf10c830dde8b0836576578f | [
"O=C(O)C1=CCCC1",
"O=C(O)C1CC(O)C1",
"O=C(O)C1=C(c2ccc(Cl)cc2)C(O)CC1",
"COc1cccc(CC2=C(C(=O)O)CCC2O)c1",
"O=C(O)C1=C(c2ccc(Cl)c(Cl)c2)C(O)CC1",
"O=C(O)C1=C(Cc2ccccc2)C(O)CC1",
"O=C(O)C1CCC(O)C1"
] | [
"f837711c63c0292945378748d63969f5440f3f3ac2e3c8605c4e593b354c5e79",
"dbe79c2fcccd4cb0ca5e930789c795c139fd496cc163eeabbc411c5ee2e9b50c",
"64d2921bc629f9ce44dd861b41db3f9bff04503a4acbaa4797ec92863784341c",
"3c7a15d8001f18157916259df4f9ec99eaaff32155090c1e57c57caae3f3aa73",
"b1dcadaf5a757b36fb04a5962f26e4e3a3d... | 1.581 |
chembl:1670780 | O=C(O)/C=C/C(O)c1ccc(CCc2ccccc2)cc1 | dc3a125a51aa50bd0bee5ea27c1e2c93f47620993dd32546108464b6fb908f79 | [
"O=C(O)C1=CCCC1",
"O=C(O)C1CC(O)C1",
"O=C(O)C1=C(c2ccc(Cl)cc2)C(O)CC1",
"COc1cccc(CC2=C(C(=O)O)CCC2O)c1",
"O=C(O)C1=C(c2ccc(Cl)c(Cl)c2)C(O)CC1",
"O=C(O)C1=C(Cc2ccccc2)C(O)CC1",
"O=C(O)C1CCC(O)C1"
] | [
"f837711c63c0292945378748d63969f5440f3f3ac2e3c8605c4e593b354c5e79",
"dbe79c2fcccd4cb0ca5e930789c795c139fd496cc163eeabbc411c5ee2e9b50c",
"64d2921bc629f9ce44dd861b41db3f9bff04503a4acbaa4797ec92863784341c",
"3c7a15d8001f18157916259df4f9ec99eaaff32155090c1e57c57caae3f3aa73",
"b1dcadaf5a757b36fb04a5962f26e4e3a3d... | 1.579667 |
chembl:1670780 | O=C(O)/C=C/C(O)c1ccc(CCc2ccccc2)cc1 | dc3a125a51aa50bd0bee5ea27c1e2c93f47620993dd32546108464b6fb908f79 | [
"CC1=C(C(=O)O)CCC1O",
"O=C(O)C1=CC(c2ccccc2)CC1",
"COc1ccc(C2=C(C(=O)O)CCC2O)cc1",
"CCC1=C(C(=O)O)CCC1O",
"O=C(O)[C@]12CC[C@@H](O)[C@H]1C2",
"C=CCC1=C(C(=O)O)CCC1O",
"O=C(O)C1=C(c2ccccc2)C(O)CC1"
] | [
"ac8ce23be75716c5948ace075ac2c3deb088d4e1b564c7675292450d5a03b29c",
"e81f02bb1287c7eabe246e1df71cffa23c788fea808e1250f3d73b22ba0215ac",
"3618ce5b3a2f60f276c2c549fd96601049097b1837b769d3a006870dcfc42a01",
"270acd38334855ce112d9ee3f864c4916d456ce817c8b436af34c3c8008f1648",
"96f02734e7a4d6285bf0c83f7bf25f8eb81... | 1.579667 |
chembl:1670780 | O=C(O)/C=C/C(O)c1ccc(-c2ccccc2)cc1 | e6302ba0e029adfe74cfda761fc9e186aaeec35e90e6b4986b381b1b92764f5a | [
"CC1=C(C(=O)O)CCC1O",
"O=C(O)C1=CC(c2ccccc2)CC1",
"COc1ccc(C2=C(C(=O)O)CCC2O)cc1",
"CCC1=C(C(=O)O)CCC1O",
"O=C(O)[C@]12CC[C@@H](O)[C@H]1C2",
"C=CCC1=C(C(=O)O)CCC1O",
"O=C(O)C1=C(c2ccccc2)C(O)CC1"
] | [
"ac8ce23be75716c5948ace075ac2c3deb088d4e1b564c7675292450d5a03b29c",
"e81f02bb1287c7eabe246e1df71cffa23c788fea808e1250f3d73b22ba0215ac",
"3618ce5b3a2f60f276c2c549fd96601049097b1837b769d3a006870dcfc42a01",
"270acd38334855ce112d9ee3f864c4916d456ce817c8b436af34c3c8008f1648",
"96f02734e7a4d6285bf0c83f7bf25f8eb81... | 1.571333 |
chembl:1670780 | O=C(O)/C=C/C(O)c1ccc(-c2ccccc2)cc1 | e6302ba0e029adfe74cfda761fc9e186aaeec35e90e6b4986b381b1b92764f5a | [
"Cc1ccc(C2=C(C(=O)O)CCC2O)cc1",
"O=C(O)C1CCC[C@@H](O)C1",
"O=C(O)C1CC[C@@](O)(c2ccccc2)C1",
"O=C(O)C1=CCCC1",
"O=C(O)C1CC(O)C1",
"O=C(O)C1=C(c2ccc(Cl)cc2)C(O)CC1",
"COc1cccc(CC2=C(C(=O)O)CCC2O)c1"
] | [
"65d9061fe520936afbdf6796f37a92b2380a01a1b3f6529e39517b52716fcad2",
"576d3a9c89912e9d49de43ac9bb16d5f4383a299851cbd31dd64211dda1cdc65",
"731c8fd5ccdc3d54894458e0fe671dc923beecabe8ca3e5fd634d2f580905de9",
"f837711c63c0292945378748d63969f5440f3f3ac2e3c8605c4e593b354c5e79",
"dbe79c2fcccd4cb0ca5e930789c795c139f... | 1.571333 |
chembl:1670780 | O=C(O)C1=C[C@H](O)CC1 | 4f3e70b3a50cec1bbfb5ef6b70558e6cad21f19fbe50d170baf10b0434054d67 | [
"Cc1ccc(C2=C(C(=O)O)CCC2O)cc1",
"O=C(O)C1CCC[C@@H](O)C1",
"O=C(O)C1CC[C@@](O)(c2ccccc2)C1",
"O=C(O)C1=CCCC1",
"O=C(O)C1CC(O)C1",
"O=C(O)C1=C(c2ccc(Cl)cc2)C(O)CC1",
"COc1cccc(CC2=C(C(=O)O)CCC2O)c1"
] | [
"65d9061fe520936afbdf6796f37a92b2380a01a1b3f6529e39517b52716fcad2",
"576d3a9c89912e9d49de43ac9bb16d5f4383a299851cbd31dd64211dda1cdc65",
"731c8fd5ccdc3d54894458e0fe671dc923beecabe8ca3e5fd634d2f580905de9",
"f837711c63c0292945378748d63969f5440f3f3ac2e3c8605c4e593b354c5e79",
"dbe79c2fcccd4cb0ca5e930789c795c139f... | 1.565333 |
chembl:1670780 | O=C(O)C1=C[C@H](O)CC1 | 4f3e70b3a50cec1bbfb5ef6b70558e6cad21f19fbe50d170baf10b0434054d67 | [
"O=C(O)C1=C(c2ccc(Cl)c(Cl)c2)C(O)CC1",
"O=C(O)C1=C(Cc2ccccc2)C(O)CC1",
"O=C(O)C1CCC(O)C1",
"CC1=C(C(=O)O)CCC1O",
"O=C(O)C1=CC(c2ccccc2)CC1",
"COc1ccc(C2=C(C(=O)O)CCC2O)cc1",
"CCC1=C(C(=O)O)CCC1O"
] | [
"b1dcadaf5a757b36fb04a5962f26e4e3a3da850b4d5fe6fc86ac7f343e54e4e6",
"4649c6f532a7b4b36e0da22fe28f9d67514f4ee625f7b9bee2f714b5c6d32aaa",
"241d12649f1ca02abe843e489ba8e76d65229807aceb98ba015596dcf8040a79",
"ac8ce23be75716c5948ace075ac2c3deb088d4e1b564c7675292450d5a03b29c",
"e81f02bb1287c7eabe246e1df71cffa23c7... | 1.565333 |
chembl:1670780 | O=C(O)C1=CC(O)CC1 | d965e58d5315a6271e5cac4666f45ee6b76fe8acf982cf4dc930d12b242b55b5 | [
"O=C(O)C1=C(c2ccc(Cl)c(Cl)c2)C(O)CC1",
"O=C(O)C1=C(Cc2ccccc2)C(O)CC1",
"O=C(O)C1CCC(O)C1",
"CC1=C(C(=O)O)CCC1O",
"O=C(O)C1=CC(c2ccccc2)CC1",
"COc1ccc(C2=C(C(=O)O)CCC2O)cc1",
"CCC1=C(C(=O)O)CCC1O"
] | [
"b1dcadaf5a757b36fb04a5962f26e4e3a3da850b4d5fe6fc86ac7f343e54e4e6",
"4649c6f532a7b4b36e0da22fe28f9d67514f4ee625f7b9bee2f714b5c6d32aaa",
"241d12649f1ca02abe843e489ba8e76d65229807aceb98ba015596dcf8040a79",
"ac8ce23be75716c5948ace075ac2c3deb088d4e1b564c7675292450d5a03b29c",
"e81f02bb1287c7eabe246e1df71cffa23c7... | 1.563 |
chembl:1670780 | O=C(O)C1=CC(O)CC1 | d965e58d5315a6271e5cac4666f45ee6b76fe8acf982cf4dc930d12b242b55b5 | [
"O=C(O)[C@]12CC[C@@H](O)[C@H]1C2",
"C=CCC1=C(C(=O)O)CCC1O",
"O=C(O)C1=C(c2ccccc2)C(O)CC1",
"Cc1ccc(C2=C(C(=O)O)CCC2O)cc1",
"O=C(O)C1CCC[C@@H](O)C1",
"O=C(O)C1CC[C@@](O)(c2ccccc2)C1",
"O=C(O)C1=CCCC1"
] | [
"96f02734e7a4d6285bf0c83f7bf25f8eb811b9da241768b166b1f5fe5e84f4a2",
"51ae9170034ddac9092031776335a24594ebd66f592860e6f80c24e0a9d06d35",
"41c0d704df614fea31279a188d786cd27abdeaa000ebf9f007904f4614b5ee03",
"65d9061fe520936afbdf6796f37a92b2380a01a1b3f6529e39517b52716fcad2",
"576d3a9c89912e9d49de43ac9bb16d5f438... | 1.563 |
chembl:1670780 | O=C(O)C1CC[C@@](O)(c2ccc(-c3ccccc3)cc2)C1 | a6e41ed24722dbb824aaa3974fb9b7e9c0d0e25516a97134beb86f6e770fe1ee | [
"O=C(O)[C@]12CC[C@@H](O)[C@H]1C2",
"C=CCC1=C(C(=O)O)CCC1O",
"O=C(O)C1=C(c2ccccc2)C(O)CC1",
"Cc1ccc(C2=C(C(=O)O)CCC2O)cc1",
"O=C(O)C1CCC[C@@H](O)C1",
"O=C(O)C1CC[C@@](O)(c2ccccc2)C1",
"O=C(O)C1=CCCC1"
] | [
"96f02734e7a4d6285bf0c83f7bf25f8eb811b9da241768b166b1f5fe5e84f4a2",
"51ae9170034ddac9092031776335a24594ebd66f592860e6f80c24e0a9d06d35",
"41c0d704df614fea31279a188d786cd27abdeaa000ebf9f007904f4614b5ee03",
"65d9061fe520936afbdf6796f37a92b2380a01a1b3f6529e39517b52716fcad2",
"576d3a9c89912e9d49de43ac9bb16d5f438... | 1.543 |
chembl:1670780 | O=C(O)C1CC[C@@](O)(c2ccc(-c3ccccc3)cc2)C1 | a6e41ed24722dbb824aaa3974fb9b7e9c0d0e25516a97134beb86f6e770fe1ee | [
"O=C(O)C1CC(O)C1",
"O=C(O)C1=C(c2ccc(Cl)cc2)C(O)CC1",
"COc1cccc(CC2=C(C(=O)O)CCC2O)c1",
"O=C(O)C1=C(c2ccc(Cl)c(Cl)c2)C(O)CC1",
"O=C(O)C1=C(Cc2ccccc2)C(O)CC1",
"O=C(O)C1CCC(O)C1",
"CC1=C(C(=O)O)CCC1O"
] | [
"dbe79c2fcccd4cb0ca5e930789c795c139fd496cc163eeabbc411c5ee2e9b50c",
"64d2921bc629f9ce44dd861b41db3f9bff04503a4acbaa4797ec92863784341c",
"3c7a15d8001f18157916259df4f9ec99eaaff32155090c1e57c57caae3f3aa73",
"b1dcadaf5a757b36fb04a5962f26e4e3a3da850b4d5fe6fc86ac7f343e54e4e6",
"4649c6f532a7b4b36e0da22fe28f9d67514... | 1.543 |
chembl:1673771 | O=[N+]([O-])c1cn2c(n1)OC[C@H](Oc1ccc(-c3ccc(OC(F)(F)F)cc3)nc1)C2 | 977f6d95c09269c36ec44c702a56857a1dedb74c68bec2de5b3e36e2f61475fd | [
"O=C(N[C@H]1COc2nc([N+](=O)[O-])cn2C1)c1cccc(OC(F)(F)F)c1",
"O=[N+]([O-])c1nc2n(n1)CC(OCc1ccc(-c3ccc(OC(F)(F)F)cc3)cn1)CO2",
"O=[N+]([O-])c1cn2c(n1)OC[C@H](NCc1ccc(OC(F)(F)F)cc1)C2",
"O=[N+]([O-])c1cn2c(n1)OCCC(OCc1ccc(OCc3ccccc3)cc1)C2",
"O=C(Nc1ccccc1OC(F)(F)F)N[C@H]1COc2nc([N+](=O)[O-])cn2C1",
"O=C(N[C... | [
"f30bd8cddbe2d2b07e0aa23eff25fc97e517fb91b8217731cc0ac244e5b710ae",
"3e83c4d74f02e18154d29cd119703829434223c4946ead9c392e69ed2b31c7d4",
"96ed32e7e7bd7a9dc648b1547ff36445b964662665a713c5afa2504e4674cdda",
"433929c24f676b0b439cd24a8042efcf16fa9ab4a403ef680a5991d76662ff12",
"99ed03530c51027dd84f96bbcac49ed7eab... | 1.571333 |
chembl:1673771 | O=[N+]([O-])c1cn2c(n1)OC[C@H](Oc1ccc(-c3ccc(OC(F)(F)F)cc3)nc1)C2 | 977f6d95c09269c36ec44c702a56857a1dedb74c68bec2de5b3e36e2f61475fd | [
"O=[N+]([O-])c1cn2c(n1)OC[C@H](OCc1ccc(-c3ccc(OC(F)(F)F)c(F)c3)nc1)C2",
"O=C(O[C@H]1COc2nc([N+](=O)[O-])cn2C1)N1CCN(c2ccc(OC(F)(F)F)cc2)CC1",
"O=[N+]([O-])c1cn2c(n1)OC[C@H](Oc1cc(-c3ccc(F)cc3)ncn1)C2",
"O=C(N[C@H]1COc2nc([N+](=O)[O-])cn2C1)c1ccccc1OC(F)(F)F",
"O=C(Nc1ccc(OC(F)(F)F)cc1)N[C@@H]1COc2nc([N+](=O... | [
"d594f6f183b274dfc6285cdb49924abe20c94e2f2c176e5b1c7b908f43bd9303",
"241dd74760d4a400d4a346f2efaaf5fbd60a25c75743ca372914b22818f8abdd",
"7fcfc5d2d10089447832caaf6788dc64a166beb6d10b85fd6e03e406d83caf0e",
"1507848e07ee35bef2a043ad5e0adabd3f0f0f43bb0ec61511d182b802543332",
"06c1e6d198976664162b82474839edc5bb3... | 1.571333 |
chembl:1673771 | O=[N+]([O-])c1cn2c(n1)OC[C@H](Oc1ccc(-c3ccc(F)cc3)nc1)C2 | 4728ce5c7a2677420481b5bfb34f9b7cd124d684a2ed5230cf3baeeebd125373 | [
"O=[N+]([O-])c1cn2c(n1)OC[C@H](OCc1ccc(-c3ccc(OC(F)(F)F)c(F)c3)nc1)C2",
"O=C(O[C@H]1COc2nc([N+](=O)[O-])cn2C1)N1CCN(c2ccc(OC(F)(F)F)cc2)CC1",
"O=[N+]([O-])c1cn2c(n1)OC[C@H](Oc1cc(-c3ccc(F)cc3)ncn1)C2",
"O=C(N[C@H]1COc2nc([N+](=O)[O-])cn2C1)c1ccccc1OC(F)(F)F",
"O=C(Nc1ccc(OC(F)(F)F)cc1)N[C@@H]1COc2nc([N+](=O... | [
"d594f6f183b274dfc6285cdb49924abe20c94e2f2c176e5b1c7b908f43bd9303",
"241dd74760d4a400d4a346f2efaaf5fbd60a25c75743ca372914b22818f8abdd",
"7fcfc5d2d10089447832caaf6788dc64a166beb6d10b85fd6e03e406d83caf0e",
"1507848e07ee35bef2a043ad5e0adabd3f0f0f43bb0ec61511d182b802543332",
"06c1e6d198976664162b82474839edc5bb3... | 1.565 |
chembl:1673771 | O=[N+]([O-])c1cn2c(n1)OC[C@H](Oc1ccc(-c3ccc(F)cc3)nc1)C2 | 4728ce5c7a2677420481b5bfb34f9b7cd124d684a2ed5230cf3baeeebd125373 | [
"O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1cccnc1-c1ccc(OC(F)(F)F)cc1)C2",
"O=C(Nc1ccc(OC(F)(F)F)cc1)N[C@H]1COc2nc([N+](=O)[O-])cn2C1",
"CC1(OCc2ccc(OC(F)(F)F)cc2)COc2nc([N+](=O)[O-])cn2C1",
"O=[N+]([O-])c1nc2n(n1)CC(Oc1ccc(OC(F)(F)F)cc1)CO2",
"O=[N+]([O-])c1cn2c(n1)OCC(OCc1ccc(OCc3ccccc3)cc1)CC2",
"O=[N+]([O-])... | [
"7f543ddbbd80a94f25eda2a9b0a53f441dbb3f977697ec7d5ffc446d3d88fd0a",
"669b667e3bdb40c5749ff3fb90b0909efc89558a59bdc108e2bdf18ccbfdae88",
"47366f28f7a5e6fd6d6b48c3f8c331f1d8757aab795c0d022d138bd4dca4145b",
"c967da40ce707d020cbf7357874e69ac2ac4a2fc20e9e95d7408d71162996b38",
"28857e3a537d1ec06557afc3bdac20a795a... | 1.565 |
chembl:1673771 | O=[N+]([O-])c1cn2c(n1)OC[C@H](Oc1cccc(-c3ccc(OC(F)(F)F)cc3)n1)C2 | 2be0a9d1d2de0a888f3f345b3730a8136c138933f15927b0e788323dfa6080ed | [
"O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1cccnc1-c1ccc(OC(F)(F)F)cc1)C2",
"O=C(Nc1ccc(OC(F)(F)F)cc1)N[C@H]1COc2nc([N+](=O)[O-])cn2C1",
"CC1(OCc2ccc(OC(F)(F)F)cc2)COc2nc([N+](=O)[O-])cn2C1",
"O=[N+]([O-])c1nc2n(n1)CC(Oc1ccc(OC(F)(F)F)cc1)CO2",
"O=[N+]([O-])c1cn2c(n1)OCC(OCc1ccc(OCc3ccccc3)cc1)CC2",
"O=[N+]([O-])... | [
"7f543ddbbd80a94f25eda2a9b0a53f441dbb3f977697ec7d5ffc446d3d88fd0a",
"669b667e3bdb40c5749ff3fb90b0909efc89558a59bdc108e2bdf18ccbfdae88",
"47366f28f7a5e6fd6d6b48c3f8c331f1d8757aab795c0d022d138bd4dca4145b",
"c967da40ce707d020cbf7357874e69ac2ac4a2fc20e9e95d7408d71162996b38",
"28857e3a537d1ec06557afc3bdac20a795a... | 1.558667 |
chembl:1673771 | O=[N+]([O-])c1cn2c(n1)OC[C@H](Oc1cccc(-c3ccc(OC(F)(F)F)cc3)n1)C2 | 2be0a9d1d2de0a888f3f345b3730a8136c138933f15927b0e788323dfa6080ed | [
"O=[N+]([O-])c1nc2n(n1)CC(OCc1ccc(OC(F)(F)F)cc1)CO2",
"O=[N+]([O-])c1cc2n(n1)CC(OCc1ccc(OC(F)(F)F)cc1)CO2",
"O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(OCc3ccccc3)cc1)C2",
"O=[N+]([O-])c1nc2n(n1)CC(Oc1ccc(C(F)(F)F)cn1)CO2",
"O=[N+]([O-])c1cn2c(n1)OCCC(OCc1ccc(OC(F)(F)F)cc1)C2",
"O=[N+]([O-])c1nc2n(n1)CC(OCc1c... | [
"7688deadc142defadfcd19a625337342d528f4a6657aaa2b2aa487101bdd13f8",
"a2a820be8500b999a55a9fb07e202f1811794ff54e4cedaf176e57a9ba74250a",
"96d5829cbe568f9daf472f0cfdb7398a8f5b354be1e95345546fe13f20e6cb27",
"0450ae0fcf2498497d1a610055a12ce2f6420f1be861ce9d1c420cec680b1ab1",
"8e3bf081fdc031658ac8305db208c2cee70... | 1.558667 |
chembl:1673771 | O=[N+]([O-])c1cn2c(n1)OC[C@H](OCC#Cc1ccc(OC(F)(F)F)cc1)C2 | 1edc03d3936d918bf8d03ac5401ea158d940a65b3bab322cb99a628c863e4f8b | [
"O=[N+]([O-])c1nc2n(n1)CC(OCc1ccc(OC(F)(F)F)cc1)CO2",
"O=[N+]([O-])c1cc2n(n1)CC(OCc1ccc(OC(F)(F)F)cc1)CO2",
"O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(OCc3ccccc3)cc1)C2",
"O=[N+]([O-])c1nc2n(n1)CC(Oc1ccc(C(F)(F)F)cn1)CO2",
"O=[N+]([O-])c1cn2c(n1)OCCC(OCc1ccc(OC(F)(F)F)cc1)C2",
"O=[N+]([O-])c1nc2n(n1)CC(OCc1c... | [
"7688deadc142defadfcd19a625337342d528f4a6657aaa2b2aa487101bdd13f8",
"a2a820be8500b999a55a9fb07e202f1811794ff54e4cedaf176e57a9ba74250a",
"96d5829cbe568f9daf472f0cfdb7398a8f5b354be1e95345546fe13f20e6cb27",
"0450ae0fcf2498497d1a610055a12ce2f6420f1be861ce9d1c420cec680b1ab1",
"8e3bf081fdc031658ac8305db208c2cee70... | 1.557667 |
chembl:1673771 | O=[N+]([O-])c1cn2c(n1)OC[C@H](OCC#Cc1ccc(OC(F)(F)F)cc1)C2 | 1edc03d3936d918bf8d03ac5401ea158d940a65b3bab322cb99a628c863e4f8b | [
"O=[N+]([O-])c1nc2n(n1)CC(OCc1ccc(-c3ccc(OC(F)(F)F)cc3)cn1)CO2",
"O=[N+]([O-])c1cn2c(n1)OC[C@H](NCc1ccc(OC(F)(F)F)cc1)C2",
"O=[N+]([O-])c1cn2c(n1)OCCC(OCc1ccc(OCc3ccccc3)cc1)C2",
"O=C(Nc1ccccc1OC(F)(F)F)N[C@H]1COc2nc([N+](=O)[O-])cn2C1",
"O=C(N[C@H]1COc2nc([N+](=O)[O-])cn2C1)c1ccc(OC(F)(F)F)cc1",
"O=[N+](... | [
"3e83c4d74f02e18154d29cd119703829434223c4946ead9c392e69ed2b31c7d4",
"96ed32e7e7bd7a9dc648b1547ff36445b964662665a713c5afa2504e4674cdda",
"433929c24f676b0b439cd24a8042efcf16fa9ab4a403ef680a5991d76662ff12",
"99ed03530c51027dd84f96bbcac49ed7eab82c14101132acd6daa08b479bfb10",
"ee706dbba8e5cb70c2af6220d9e93f1d028... | 1.557667 |
chembl:1673771 | O=[N+]([O-])c1cn2c(n1)OC[C@H](Oc1cccc(-c3ccc(F)cc3)n1)C2 | 1b5503eaabce71ac21736ea74d67e01c2e040095f9af3a0ee22b8f3662141f32 | [
"O=[N+]([O-])c1nc2n(n1)CC(OCc1ccc(-c3ccc(OC(F)(F)F)cc3)cn1)CO2",
"O=[N+]([O-])c1cn2c(n1)OC[C@H](NCc1ccc(OC(F)(F)F)cc1)C2",
"O=[N+]([O-])c1cn2c(n1)OCCC(OCc1ccc(OCc3ccccc3)cc1)C2",
"O=C(Nc1ccccc1OC(F)(F)F)N[C@H]1COc2nc([N+](=O)[O-])cn2C1",
"O=C(N[C@H]1COc2nc([N+](=O)[O-])cn2C1)c1ccc(OC(F)(F)F)cc1",
"O=[N+](... | [
"3e83c4d74f02e18154d29cd119703829434223c4946ead9c392e69ed2b31c7d4",
"96ed32e7e7bd7a9dc648b1547ff36445b964662665a713c5afa2504e4674cdda",
"433929c24f676b0b439cd24a8042efcf16fa9ab4a403ef680a5991d76662ff12",
"99ed03530c51027dd84f96bbcac49ed7eab82c14101132acd6daa08b479bfb10",
"ee706dbba8e5cb70c2af6220d9e93f1d028... | 1.554667 |
chembl:1673771 | O=[N+]([O-])c1cn2c(n1)OC[C@H](Oc1cccc(-c3ccc(F)cc3)n1)C2 | 1b5503eaabce71ac21736ea74d67e01c2e040095f9af3a0ee22b8f3662141f32 | [
"O=C(O[C@H]1COc2nc([N+](=O)[O-])cn2C1)N1CCN(c2ccc(OC(F)(F)F)cc2)CC1",
"O=[N+]([O-])c1cn2c(n1)OC[C@H](Oc1cc(-c3ccc(F)cc3)ncn1)C2",
"O=C(N[C@H]1COc2nc([N+](=O)[O-])cn2C1)c1ccccc1OC(F)(F)F",
"O=C(Nc1ccc(OC(F)(F)F)cc1)N[C@@H]1COc2nc([N+](=O)[O-])cn2C1",
"O=[N+]([O-])c1cn2c(n1)OC[C@H](OCc1ccc(-c3ccc(C(F)(F)F)cc3... | [
"241dd74760d4a400d4a346f2efaaf5fbd60a25c75743ca372914b22818f8abdd",
"7fcfc5d2d10089447832caaf6788dc64a166beb6d10b85fd6e03e406d83caf0e",
"1507848e07ee35bef2a043ad5e0adabd3f0f0f43bb0ec61511d182b802543332",
"06c1e6d198976664162b82474839edc5bb373f39556061ad9dbd8d68f899d8f6",
"4b0edfe879eb6dbd2c3a408e1f80980246e... | 1.554667 |
chembl:1673771 | O=[N+]([O-])c1cn2c(n1)OC[C@H](Oc1ccc(-c3ccc(F)cc3)cn1)C2 | 744cf880b2e9c9163898ad5636f29e71fa36846de8788cdc0be35eaf8daed714 | [
"O=C(O[C@H]1COc2nc([N+](=O)[O-])cn2C1)N1CCN(c2ccc(OC(F)(F)F)cc2)CC1",
"O=[N+]([O-])c1cn2c(n1)OC[C@H](Oc1cc(-c3ccc(F)cc3)ncn1)C2",
"O=C(N[C@H]1COc2nc([N+](=O)[O-])cn2C1)c1ccccc1OC(F)(F)F",
"O=C(Nc1ccc(OC(F)(F)F)cc1)N[C@@H]1COc2nc([N+](=O)[O-])cn2C1",
"O=[N+]([O-])c1cn2c(n1)OC[C@H](OCc1ccc(-c3ccc(C(F)(F)F)cc3... | [
"241dd74760d4a400d4a346f2efaaf5fbd60a25c75743ca372914b22818f8abdd",
"7fcfc5d2d10089447832caaf6788dc64a166beb6d10b85fd6e03e406d83caf0e",
"1507848e07ee35bef2a043ad5e0adabd3f0f0f43bb0ec61511d182b802543332",
"06c1e6d198976664162b82474839edc5bb373f39556061ad9dbd8d68f899d8f6",
"4b0edfe879eb6dbd2c3a408e1f80980246e... | 1.554 |
chembl:1673771 | O=[N+]([O-])c1cn2c(n1)OC[C@H](Oc1ccc(-c3ccc(F)cc3)cn1)C2 | 744cf880b2e9c9163898ad5636f29e71fa36846de8788cdc0be35eaf8daed714 | [
"O=C(Nc1ccc(OC(F)(F)F)cc1)N[C@H]1COc2nc([N+](=O)[O-])cn2C1",
"CC1(OCc2ccc(OC(F)(F)F)cc2)COc2nc([N+](=O)[O-])cn2C1",
"O=[N+]([O-])c1nc2n(n1)CC(Oc1ccc(OC(F)(F)F)cc1)CO2",
"O=[N+]([O-])c1cn2c(n1)OCC(OCc1ccc(OCc3ccccc3)cc1)CC2",
"O=[N+]([O-])c1cn2c(n1)OCC(OCc1ccc(OC(F)(F)F)cc1)CC2",
"O=[N+]([O-])c1cn2c(n1)OC[... | [
"669b667e3bdb40c5749ff3fb90b0909efc89558a59bdc108e2bdf18ccbfdae88",
"47366f28f7a5e6fd6d6b48c3f8c331f1d8757aab795c0d022d138bd4dca4145b",
"c967da40ce707d020cbf7357874e69ac2ac4a2fc20e9e95d7408d71162996b38",
"28857e3a537d1ec06557afc3bdac20a795a25ae400bf2be6437f916ea1123ccc",
"ac67d2053fbbc958241efc96a3a376aa492... | 1.554 |
chembl:1673771 | O=[N+]([O-])c1cn2c(n1)OC[C@H](OCC#Cc1ccc(C(F)(F)F)cn1)C2 | ec6d8efdf7d1c543cb431ce43660cbbc22cdac7b4b6c78800652107716a4f016 | [
"O=C(Nc1ccc(OC(F)(F)F)cc1)N[C@H]1COc2nc([N+](=O)[O-])cn2C1",
"CC1(OCc2ccc(OC(F)(F)F)cc2)COc2nc([N+](=O)[O-])cn2C1",
"O=[N+]([O-])c1nc2n(n1)CC(Oc1ccc(OC(F)(F)F)cc1)CO2",
"O=[N+]([O-])c1cn2c(n1)OCC(OCc1ccc(OCc3ccccc3)cc1)CC2",
"O=[N+]([O-])c1cn2c(n1)OCC(OCc1ccc(OC(F)(F)F)cc1)CC2",
"O=[N+]([O-])c1cn2c(n1)OC[... | [
"669b667e3bdb40c5749ff3fb90b0909efc89558a59bdc108e2bdf18ccbfdae88",
"47366f28f7a5e6fd6d6b48c3f8c331f1d8757aab795c0d022d138bd4dca4145b",
"c967da40ce707d020cbf7357874e69ac2ac4a2fc20e9e95d7408d71162996b38",
"28857e3a537d1ec06557afc3bdac20a795a25ae400bf2be6437f916ea1123ccc",
"ac67d2053fbbc958241efc96a3a376aa492... | 1.553667 |
chembl:1673771 | O=[N+]([O-])c1cn2c(n1)OC[C@H](OCC#Cc1ccc(C(F)(F)F)cn1)C2 | ec6d8efdf7d1c543cb431ce43660cbbc22cdac7b4b6c78800652107716a4f016 | [
"O=[N+]([O-])c1cc2n(n1)CC(OCc1ccc(OC(F)(F)F)cc1)CO2",
"O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(OCc3ccccc3)cc1)C2",
"O=[N+]([O-])c1nc2n(n1)CC(Oc1ccc(C(F)(F)F)cn1)CO2",
"O=[N+]([O-])c1cn2c(n1)OCCC(OCc1ccc(OC(F)(F)F)cc1)C2",
"O=[N+]([O-])c1nc2n(n1)CC(OCc1ccc(OCc3ccccc3)cc1)CO2",
"O=C(N[C@H]1COc2nc([N+](=O)[O-... | [
"a2a820be8500b999a55a9fb07e202f1811794ff54e4cedaf176e57a9ba74250a",
"96d5829cbe568f9daf472f0cfdb7398a8f5b354be1e95345546fe13f20e6cb27",
"0450ae0fcf2498497d1a610055a12ce2f6420f1be861ce9d1c420cec680b1ab1",
"8e3bf081fdc031658ac8305db208c2cee70ee5cd2bde39813d5264c65999166f",
"32bd4d6eb5e3c35a827157a862ea7d90e46... | 1.553667 |
chembl:1673771 | O=[N+]([O-])c1cn2c(n1)OC[C@H](OCc1cccc(-c3ccc(OC(F)(F)F)cc3F)n1)C2 | 7d80005f667371af80ddf2a4f9c3a43f302aa014414b47b4a474c97a67888b12 | [
"O=[N+]([O-])c1cc2n(n1)CC(OCc1ccc(OC(F)(F)F)cc1)CO2",
"O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(OCc3ccccc3)cc1)C2",
"O=[N+]([O-])c1nc2n(n1)CC(Oc1ccc(C(F)(F)F)cn1)CO2",
"O=[N+]([O-])c1cn2c(n1)OCCC(OCc1ccc(OC(F)(F)F)cc1)C2",
"O=[N+]([O-])c1nc2n(n1)CC(OCc1ccc(OCc3ccccc3)cc1)CO2",
"O=C(N[C@H]1COc2nc([N+](=O)[O-... | [
"a2a820be8500b999a55a9fb07e202f1811794ff54e4cedaf176e57a9ba74250a",
"96d5829cbe568f9daf472f0cfdb7398a8f5b354be1e95345546fe13f20e6cb27",
"0450ae0fcf2498497d1a610055a12ce2f6420f1be861ce9d1c420cec680b1ab1",
"8e3bf081fdc031658ac8305db208c2cee70ee5cd2bde39813d5264c65999166f",
"32bd4d6eb5e3c35a827157a862ea7d90e46... | 1.553333 |
chembl:1673771 | O=[N+]([O-])c1cn2c(n1)OC[C@H](OCc1cccc(-c3ccc(OC(F)(F)F)cc3F)n1)C2 | 7d80005f667371af80ddf2a4f9c3a43f302aa014414b47b4a474c97a67888b12 | [
"O=[N+]([O-])c1cn2c(n1)OC[C@H](NCc1ccc(OC(F)(F)F)cc1)C2",
"O=[N+]([O-])c1cn2c(n1)OCCC(OCc1ccc(OCc3ccccc3)cc1)C2",
"O=C(Nc1ccccc1OC(F)(F)F)N[C@H]1COc2nc([N+](=O)[O-])cn2C1",
"O=C(N[C@H]1COc2nc([N+](=O)[O-])cn2C1)c1ccc(OC(F)(F)F)cc1",
"O=[N+]([O-])c1cn2c(n1)OC[C@H](Oc1cc(-c3ccc(OC(F)(F)F)cc3)ncn1)C2",
"O=[N... | [
"96ed32e7e7bd7a9dc648b1547ff36445b964662665a713c5afa2504e4674cdda",
"433929c24f676b0b439cd24a8042efcf16fa9ab4a403ef680a5991d76662ff12",
"99ed03530c51027dd84f96bbcac49ed7eab82c14101132acd6daa08b479bfb10",
"ee706dbba8e5cb70c2af6220d9e93f1d0282807aa3444de1c9f1a89db74a698a",
"71b183c7a1a67c67c11351fef177e3d09eb... | 1.553333 |
chembl:1673771 | O=[N+]([O-])c1cn2c(n1)OC[C@H](OCc1cccc(-c3ccc(OC(F)F)cc3)n1)C2 | 3a718d43a37112cd3520385b26cc61355cdff8c1919c229ab240cfa58137a16b | [
"O=[N+]([O-])c1cn2c(n1)OC[C@H](NCc1ccc(OC(F)(F)F)cc1)C2",
"O=[N+]([O-])c1cn2c(n1)OCCC(OCc1ccc(OCc3ccccc3)cc1)C2",
"O=C(Nc1ccccc1OC(F)(F)F)N[C@H]1COc2nc([N+](=O)[O-])cn2C1",
"O=C(N[C@H]1COc2nc([N+](=O)[O-])cn2C1)c1ccc(OC(F)(F)F)cc1",
"O=[N+]([O-])c1cn2c(n1)OC[C@H](Oc1cc(-c3ccc(OC(F)(F)F)cc3)ncn1)C2",
"O=[N... | [
"96ed32e7e7bd7a9dc648b1547ff36445b964662665a713c5afa2504e4674cdda",
"433929c24f676b0b439cd24a8042efcf16fa9ab4a403ef680a5991d76662ff12",
"99ed03530c51027dd84f96bbcac49ed7eab82c14101132acd6daa08b479bfb10",
"ee706dbba8e5cb70c2af6220d9e93f1d0282807aa3444de1c9f1a89db74a698a",
"71b183c7a1a67c67c11351fef177e3d09eb... | 1.551333 |
chembl:1673771 | O=[N+]([O-])c1cn2c(n1)OC[C@H](OCc1cccc(-c3ccc(OC(F)F)cc3)n1)C2 | 3a718d43a37112cd3520385b26cc61355cdff8c1919c229ab240cfa58137a16b | [
"O=[N+]([O-])c1cn2c(n1)OC[C@H](Oc1cc(-c3ccc(F)cc3)ncn1)C2",
"O=C(N[C@H]1COc2nc([N+](=O)[O-])cn2C1)c1ccccc1OC(F)(F)F",
"O=C(Nc1ccc(OC(F)(F)F)cc1)N[C@@H]1COc2nc([N+](=O)[O-])cn2C1",
"O=[N+]([O-])c1cn2c(n1)OC[C@H](OCc1ccc(-c3ccc(C(F)(F)F)cc3)nc1)C2",
"O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(OC(F)(F)F)cc1)C2",
... | [
"7fcfc5d2d10089447832caaf6788dc64a166beb6d10b85fd6e03e406d83caf0e",
"1507848e07ee35bef2a043ad5e0adabd3f0f0f43bb0ec61511d182b802543332",
"06c1e6d198976664162b82474839edc5bb373f39556061ad9dbd8d68f899d8f6",
"4b0edfe879eb6dbd2c3a408e1f80980246ebd69b893f9d7a4b2423c977e85a69",
"166e814a728e1969f1ee57775d8ede995e4... | 1.551333 |
chembl:1673771 | O=[N+]([O-])c1cn2c(n1)OC[C@H](OCC#Cc1ccc(C(F)(F)F)nc1)C2 | 77d4e515a62154168fd3b1677856bbb5b7fe5347772a7af7f43767e71db89d39 | [
"O=[N+]([O-])c1cn2c(n1)OC[C@H](Oc1cc(-c3ccc(F)cc3)ncn1)C2",
"O=C(N[C@H]1COc2nc([N+](=O)[O-])cn2C1)c1ccccc1OC(F)(F)F",
"O=C(Nc1ccc(OC(F)(F)F)cc1)N[C@@H]1COc2nc([N+](=O)[O-])cn2C1",
"O=[N+]([O-])c1cn2c(n1)OC[C@H](OCc1ccc(-c3ccc(C(F)(F)F)cc3)nc1)C2",
"O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(OC(F)(F)F)cc1)C2",
... | [
"7fcfc5d2d10089447832caaf6788dc64a166beb6d10b85fd6e03e406d83caf0e",
"1507848e07ee35bef2a043ad5e0adabd3f0f0f43bb0ec61511d182b802543332",
"06c1e6d198976664162b82474839edc5bb373f39556061ad9dbd8d68f899d8f6",
"4b0edfe879eb6dbd2c3a408e1f80980246ebd69b893f9d7a4b2423c977e85a69",
"166e814a728e1969f1ee57775d8ede995e4... | 1.551 |
chembl:1673771 | O=[N+]([O-])c1cn2c(n1)OC[C@H](OCC#Cc1ccc(C(F)(F)F)nc1)C2 | 77d4e515a62154168fd3b1677856bbb5b7fe5347772a7af7f43767e71db89d39 | [
"CC1(OCc2ccc(OC(F)(F)F)cc2)COc2nc([N+](=O)[O-])cn2C1",
"O=[N+]([O-])c1nc2n(n1)CC(Oc1ccc(OC(F)(F)F)cc1)CO2",
"O=[N+]([O-])c1cn2c(n1)OCC(OCc1ccc(OCc3ccccc3)cc1)CC2",
"O=[N+]([O-])c1cn2c(n1)OCC(OCc1ccc(OC(F)(F)F)cc1)CC2",
"O=[N+]([O-])c1cn2c(n1)OC[C@H](OCc1ccc(-c3ccc(OC(F)(F)F)cc3)cc1)C2",
"O=[N+]([O-])c1nc2... | [
"47366f28f7a5e6fd6d6b48c3f8c331f1d8757aab795c0d022d138bd4dca4145b",
"c967da40ce707d020cbf7357874e69ac2ac4a2fc20e9e95d7408d71162996b38",
"28857e3a537d1ec06557afc3bdac20a795a25ae400bf2be6437f916ea1123ccc",
"ac67d2053fbbc958241efc96a3a376aa4929285a9a0e5f356e51f2d32592ce3a",
"672c6e2a2f40061bb9ede144c184dde4da5... | 1.551 |
chembl:1673771 | O=[N+]([O-])c1cn2c(n1)OC[C@H](Oc1ccc(OC(F)(F)F)cc1)C2 | 303cd47b2a0c47a7a8cb7cba24268c58e4dac546c8dc7d8fd37d97397ad10116 | [
"CC1(OCc2ccc(OC(F)(F)F)cc2)COc2nc([N+](=O)[O-])cn2C1",
"O=[N+]([O-])c1nc2n(n1)CC(Oc1ccc(OC(F)(F)F)cc1)CO2",
"O=[N+]([O-])c1cn2c(n1)OCC(OCc1ccc(OCc3ccccc3)cc1)CC2",
"O=[N+]([O-])c1cn2c(n1)OCC(OCc1ccc(OC(F)(F)F)cc1)CC2",
"O=[N+]([O-])c1cn2c(n1)OC[C@H](OCc1ccc(-c3ccc(OC(F)(F)F)cc3)cc1)C2",
"O=[N+]([O-])c1nc2... | [
"47366f28f7a5e6fd6d6b48c3f8c331f1d8757aab795c0d022d138bd4dca4145b",
"c967da40ce707d020cbf7357874e69ac2ac4a2fc20e9e95d7408d71162996b38",
"28857e3a537d1ec06557afc3bdac20a795a25ae400bf2be6437f916ea1123ccc",
"ac67d2053fbbc958241efc96a3a376aa4929285a9a0e5f356e51f2d32592ce3a",
"672c6e2a2f40061bb9ede144c184dde4da5... | 1.551 |
chembl:1673771 | O=[N+]([O-])c1cn2c(n1)OC[C@H](Oc1ccc(OC(F)(F)F)cc1)C2 | 303cd47b2a0c47a7a8cb7cba24268c58e4dac546c8dc7d8fd37d97397ad10116 | [
"O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(OCc3ccccc3)cc1)C2",
"O=[N+]([O-])c1nc2n(n1)CC(Oc1ccc(C(F)(F)F)cn1)CO2",
"O=[N+]([O-])c1cn2c(n1)OCCC(OCc1ccc(OC(F)(F)F)cc1)C2",
"O=[N+]([O-])c1nc2n(n1)CC(OCc1ccc(OCc3ccccc3)cc1)CO2",
"O=C(N[C@H]1COc2nc([N+](=O)[O-])cn2C1)c1cccc(OC(F)(F)F)c1",
"O=[N+]([O-])c1nc2n(n1)C... | [
"96d5829cbe568f9daf472f0cfdb7398a8f5b354be1e95345546fe13f20e6cb27",
"0450ae0fcf2498497d1a610055a12ce2f6420f1be861ce9d1c420cec680b1ab1",
"8e3bf081fdc031658ac8305db208c2cee70ee5cd2bde39813d5264c65999166f",
"32bd4d6eb5e3c35a827157a862ea7d90e46acd509b9f59ff83249b146d6d75cd",
"f30bd8cddbe2d2b07e0aa23eff25fc97e51... | 1.551 |
chembl:1673771 | O=[N+]([O-])c1cn2c(n1)OC[C@H](OCc1ccc(-c3ccc(OC(F)(F)F)cc3Cl)cn1)C2 | 1abdd64754fef395b2d221a4dbd402888a084ededb92313b794c3e61ebd81ab8 | [
"O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(OCc3ccccc3)cc1)C2",
"O=[N+]([O-])c1nc2n(n1)CC(Oc1ccc(C(F)(F)F)cn1)CO2",
"O=[N+]([O-])c1cn2c(n1)OCCC(OCc1ccc(OC(F)(F)F)cc1)C2",
"O=[N+]([O-])c1nc2n(n1)CC(OCc1ccc(OCc3ccccc3)cc1)CO2",
"O=C(N[C@H]1COc2nc([N+](=O)[O-])cn2C1)c1cccc(OC(F)(F)F)c1",
"O=[N+]([O-])c1nc2n(n1)C... | [
"96d5829cbe568f9daf472f0cfdb7398a8f5b354be1e95345546fe13f20e6cb27",
"0450ae0fcf2498497d1a610055a12ce2f6420f1be861ce9d1c420cec680b1ab1",
"8e3bf081fdc031658ac8305db208c2cee70ee5cd2bde39813d5264c65999166f",
"32bd4d6eb5e3c35a827157a862ea7d90e46acd509b9f59ff83249b146d6d75cd",
"f30bd8cddbe2d2b07e0aa23eff25fc97e51... | 1.549667 |
chembl:1673771 | O=[N+]([O-])c1cn2c(n1)OC[C@H](OCc1ccc(-c3ccc(OC(F)(F)F)cc3Cl)cn1)C2 | 1abdd64754fef395b2d221a4dbd402888a084ededb92313b794c3e61ebd81ab8 | [
"O=[N+]([O-])c1cn2c(n1)OCCC(OCc1ccc(OCc3ccccc3)cc1)C2",
"O=C(Nc1ccccc1OC(F)(F)F)N[C@H]1COc2nc([N+](=O)[O-])cn2C1",
"O=C(N[C@H]1COc2nc([N+](=O)[O-])cn2C1)c1ccc(OC(F)(F)F)cc1",
"O=[N+]([O-])c1cn2c(n1)OC[C@H](Oc1cc(-c3ccc(OC(F)(F)F)cc3)ncn1)C2",
"O=[N+]([O-])c1cn2c(n1)OC[C@H](OCc1ccc(-c3ccc(OC(F)(F)F)c(F)c3)nc... | [
"433929c24f676b0b439cd24a8042efcf16fa9ab4a403ef680a5991d76662ff12",
"99ed03530c51027dd84f96bbcac49ed7eab82c14101132acd6daa08b479bfb10",
"ee706dbba8e5cb70c2af6220d9e93f1d0282807aa3444de1c9f1a89db74a698a",
"71b183c7a1a67c67c11351fef177e3d09ebdd6809d381c9a8658d9c033f814af",
"d594f6f183b274dfc6285cdb49924abe20c... | 1.549667 |
chembl:1673771 | O=[N+]([O-])c1cn2c(n1)OC[C@H](OCc1ccc(-c3ccc(OC(F)(F)F)cc3Cl)nc1)C2 | 9dc569a69ddc8ea2458df97a67829c6a30897278c5b04ef88d2713f796cedf6c | [
"O=[N+]([O-])c1cn2c(n1)OCCC(OCc1ccc(OCc3ccccc3)cc1)C2",
"O=C(Nc1ccccc1OC(F)(F)F)N[C@H]1COc2nc([N+](=O)[O-])cn2C1",
"O=C(N[C@H]1COc2nc([N+](=O)[O-])cn2C1)c1ccc(OC(F)(F)F)cc1",
"O=[N+]([O-])c1cn2c(n1)OC[C@H](Oc1cc(-c3ccc(OC(F)(F)F)cc3)ncn1)C2",
"O=[N+]([O-])c1cn2c(n1)OC[C@H](OCc1ccc(-c3ccc(OC(F)(F)F)c(F)c3)nc... | [
"433929c24f676b0b439cd24a8042efcf16fa9ab4a403ef680a5991d76662ff12",
"99ed03530c51027dd84f96bbcac49ed7eab82c14101132acd6daa08b479bfb10",
"ee706dbba8e5cb70c2af6220d9e93f1d0282807aa3444de1c9f1a89db74a698a",
"71b183c7a1a67c67c11351fef177e3d09ebdd6809d381c9a8658d9c033f814af",
"d594f6f183b274dfc6285cdb49924abe20c... | 1.548667 |
chembl:1673771 | O=[N+]([O-])c1cn2c(n1)OC[C@H](OCc1ccc(-c3ccc(OC(F)(F)F)cc3Cl)nc1)C2 | 9dc569a69ddc8ea2458df97a67829c6a30897278c5b04ef88d2713f796cedf6c | [
"O=C(N[C@H]1COc2nc([N+](=O)[O-])cn2C1)c1ccccc1OC(F)(F)F",
"O=C(Nc1ccc(OC(F)(F)F)cc1)N[C@@H]1COc2nc([N+](=O)[O-])cn2C1",
"O=[N+]([O-])c1cn2c(n1)OC[C@H](OCc1ccc(-c3ccc(C(F)(F)F)cc3)nc1)C2",
"O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(OC(F)(F)F)cc1)C2",
"O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1cccnc1-c1ccc(OC(F)(F)F)cc... | [
"1507848e07ee35bef2a043ad5e0adabd3f0f0f43bb0ec61511d182b802543332",
"06c1e6d198976664162b82474839edc5bb373f39556061ad9dbd8d68f899d8f6",
"4b0edfe879eb6dbd2c3a408e1f80980246ebd69b893f9d7a4b2423c977e85a69",
"166e814a728e1969f1ee57775d8ede995e4d27c4bba529b8a9abdc17494d274e",
"7f543ddbbd80a94f25eda2a9b0a53f441db... | 1.548667 |
chembl:1673771 | O=[N+]([O-])c1cn2c(n1)OC[C@H](OCc1ccc(-c3ccc(OC(F)(F)F)cc3F)cn1)C2 | fb4f11d6ff2fd5b666956d90cad0062be4e0f6629c4636a8b4a9d30704cccc8d | [
"O=C(N[C@H]1COc2nc([N+](=O)[O-])cn2C1)c1ccccc1OC(F)(F)F",
"O=C(Nc1ccc(OC(F)(F)F)cc1)N[C@@H]1COc2nc([N+](=O)[O-])cn2C1",
"O=[N+]([O-])c1cn2c(n1)OC[C@H](OCc1ccc(-c3ccc(C(F)(F)F)cc3)nc1)C2",
"O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(OC(F)(F)F)cc1)C2",
"O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1cccnc1-c1ccc(OC(F)(F)F)cc... | [
"1507848e07ee35bef2a043ad5e0adabd3f0f0f43bb0ec61511d182b802543332",
"06c1e6d198976664162b82474839edc5bb373f39556061ad9dbd8d68f899d8f6",
"4b0edfe879eb6dbd2c3a408e1f80980246ebd69b893f9d7a4b2423c977e85a69",
"166e814a728e1969f1ee57775d8ede995e4d27c4bba529b8a9abdc17494d274e",
"7f543ddbbd80a94f25eda2a9b0a53f441db... | 1.548667 |
chembl:1673771 | O=[N+]([O-])c1cn2c(n1)OC[C@H](OCc1ccc(-c3ccc(OC(F)(F)F)cc3F)cn1)C2 | fb4f11d6ff2fd5b666956d90cad0062be4e0f6629c4636a8b4a9d30704cccc8d | [
"O=[N+]([O-])c1nc2n(n1)CC(Oc1ccc(OC(F)(F)F)cc1)CO2",
"O=[N+]([O-])c1cn2c(n1)OCC(OCc1ccc(OCc3ccccc3)cc1)CC2",
"O=[N+]([O-])c1cn2c(n1)OCC(OCc1ccc(OC(F)(F)F)cc1)CC2",
"O=[N+]([O-])c1cn2c(n1)OC[C@H](OCc1ccc(-c3ccc(OC(F)(F)F)cc3)cc1)C2",
"O=[N+]([O-])c1nc2n(n1)CC(OCc1ccc(OC(F)(F)F)cc1)CO2",
"O=[N+]([O-])c1cc2n... | [
"c967da40ce707d020cbf7357874e69ac2ac4a2fc20e9e95d7408d71162996b38",
"28857e3a537d1ec06557afc3bdac20a795a25ae400bf2be6437f916ea1123ccc",
"ac67d2053fbbc958241efc96a3a376aa4929285a9a0e5f356e51f2d32592ce3a",
"672c6e2a2f40061bb9ede144c184dde4da55ab1337c670cdcf8ad24094fb2db8",
"7688deadc142defadfcd19a625337342d52... | 1.548667 |
chembl:1673771 | O=[N+]([O-])c1cn2c(n1)OC[C@H](OCc1cccc(-c3ccc(OC(F)(F)F)cc3)n1)C2 | f21fe346c2d065a4452fe0985939305574ff4550841a29ecccf3c0d663007eb0 | [
"O=[N+]([O-])c1nc2n(n1)CC(Oc1ccc(OC(F)(F)F)cc1)CO2",
"O=[N+]([O-])c1cn2c(n1)OCC(OCc1ccc(OCc3ccccc3)cc1)CC2",
"O=[N+]([O-])c1cn2c(n1)OCC(OCc1ccc(OC(F)(F)F)cc1)CC2",
"O=[N+]([O-])c1cn2c(n1)OC[C@H](OCc1ccc(-c3ccc(OC(F)(F)F)cc3)cc1)C2",
"O=[N+]([O-])c1nc2n(n1)CC(OCc1ccc(OC(F)(F)F)cc1)CO2",
"O=[N+]([O-])c1cc2n... | [
"c967da40ce707d020cbf7357874e69ac2ac4a2fc20e9e95d7408d71162996b38",
"28857e3a537d1ec06557afc3bdac20a795a25ae400bf2be6437f916ea1123ccc",
"ac67d2053fbbc958241efc96a3a376aa4929285a9a0e5f356e51f2d32592ce3a",
"672c6e2a2f40061bb9ede144c184dde4da55ab1337c670cdcf8ad24094fb2db8",
"7688deadc142defadfcd19a625337342d52... | 1.548333 |
chembl:1673771 | O=[N+]([O-])c1cn2c(n1)OC[C@H](OCc1cccc(-c3ccc(OC(F)(F)F)cc3)n1)C2 | f21fe346c2d065a4452fe0985939305574ff4550841a29ecccf3c0d663007eb0 | [
"O=[N+]([O-])c1nc2n(n1)CC(Oc1ccc(C(F)(F)F)cn1)CO2",
"O=[N+]([O-])c1cn2c(n1)OCCC(OCc1ccc(OC(F)(F)F)cc1)C2",
"O=[N+]([O-])c1nc2n(n1)CC(OCc1ccc(OCc3ccccc3)cc1)CO2",
"O=C(N[C@H]1COc2nc([N+](=O)[O-])cn2C1)c1cccc(OC(F)(F)F)c1",
"O=[N+]([O-])c1nc2n(n1)CC(OCc1ccc(-c3ccc(OC(F)(F)F)cc3)cn1)CO2",
"O=[N+]([O-])c1cn2c... | [
"0450ae0fcf2498497d1a610055a12ce2f6420f1be861ce9d1c420cec680b1ab1",
"8e3bf081fdc031658ac8305db208c2cee70ee5cd2bde39813d5264c65999166f",
"32bd4d6eb5e3c35a827157a862ea7d90e46acd509b9f59ff83249b146d6d75cd",
"f30bd8cddbe2d2b07e0aa23eff25fc97e517fb91b8217731cc0ac244e5b710ae",
"3e83c4d74f02e18154d29cd119703829434... | 1.548333 |
chembl:1673771 | O=[N+]([O-])c1cn2c(n1)OC[C@H](OCc1ccc(-c3ccc(OC(F)F)cc3)cn1)C2 | 5a3946f1e6cd3fc21b832b1c44b46e5bb747c23677ff695a3c5f14c464616c4e | [
"O=[N+]([O-])c1nc2n(n1)CC(Oc1ccc(C(F)(F)F)cn1)CO2",
"O=[N+]([O-])c1cn2c(n1)OCCC(OCc1ccc(OC(F)(F)F)cc1)C2",
"O=[N+]([O-])c1nc2n(n1)CC(OCc1ccc(OCc3ccccc3)cc1)CO2",
"O=C(N[C@H]1COc2nc([N+](=O)[O-])cn2C1)c1cccc(OC(F)(F)F)c1",
"O=[N+]([O-])c1nc2n(n1)CC(OCc1ccc(-c3ccc(OC(F)(F)F)cc3)cn1)CO2",
"O=[N+]([O-])c1cn2c... | [
"0450ae0fcf2498497d1a610055a12ce2f6420f1be861ce9d1c420cec680b1ab1",
"8e3bf081fdc031658ac8305db208c2cee70ee5cd2bde39813d5264c65999166f",
"32bd4d6eb5e3c35a827157a862ea7d90e46acd509b9f59ff83249b146d6d75cd",
"f30bd8cddbe2d2b07e0aa23eff25fc97e517fb91b8217731cc0ac244e5b710ae",
"3e83c4d74f02e18154d29cd119703829434... | 1.548333 |
chembl:1673771 | O=[N+]([O-])c1cn2c(n1)OC[C@H](OCc1ccc(-c3ccc(OC(F)F)cc3)cn1)C2 | 5a3946f1e6cd3fc21b832b1c44b46e5bb747c23677ff695a3c5f14c464616c4e | [
"O=C(Nc1ccccc1OC(F)(F)F)N[C@H]1COc2nc([N+](=O)[O-])cn2C1",
"O=C(N[C@H]1COc2nc([N+](=O)[O-])cn2C1)c1ccc(OC(F)(F)F)cc1",
"O=[N+]([O-])c1cn2c(n1)OC[C@H](Oc1cc(-c3ccc(OC(F)(F)F)cc3)ncn1)C2",
"O=[N+]([O-])c1cn2c(n1)OC[C@H](OCc1ccc(-c3ccc(OC(F)(F)F)c(F)c3)nc1)C2",
"O=C(O[C@H]1COc2nc([N+](=O)[O-])cn2C1)N1CCN(c2ccc... | [
"99ed03530c51027dd84f96bbcac49ed7eab82c14101132acd6daa08b479bfb10",
"ee706dbba8e5cb70c2af6220d9e93f1d0282807aa3444de1c9f1a89db74a698a",
"71b183c7a1a67c67c11351fef177e3d09ebdd6809d381c9a8658d9c033f814af",
"d594f6f183b274dfc6285cdb49924abe20c94e2f2c176e5b1c7b908f43bd9303",
"241dd74760d4a400d4a346f2efaaf5fbd60... | 1.548333 |
chembl:1673771 | O=[N+]([O-])c1cn2c(n1)OC[C@H](Oc1ccc(-c3ccc(OC(F)(F)F)cc3)cn1)C2 | 6330faa8d034fe24f3f0ac1dc103ceb486c279fbf8e30cbd1f4927819f812b9d | [
"O=C(Nc1ccccc1OC(F)(F)F)N[C@H]1COc2nc([N+](=O)[O-])cn2C1",
"O=C(N[C@H]1COc2nc([N+](=O)[O-])cn2C1)c1ccc(OC(F)(F)F)cc1",
"O=[N+]([O-])c1cn2c(n1)OC[C@H](Oc1cc(-c3ccc(OC(F)(F)F)cc3)ncn1)C2",
"O=[N+]([O-])c1cn2c(n1)OC[C@H](OCc1ccc(-c3ccc(OC(F)(F)F)c(F)c3)nc1)C2",
"O=C(O[C@H]1COc2nc([N+](=O)[O-])cn2C1)N1CCN(c2ccc... | [
"99ed03530c51027dd84f96bbcac49ed7eab82c14101132acd6daa08b479bfb10",
"ee706dbba8e5cb70c2af6220d9e93f1d0282807aa3444de1c9f1a89db74a698a",
"71b183c7a1a67c67c11351fef177e3d09ebdd6809d381c9a8658d9c033f814af",
"d594f6f183b274dfc6285cdb49924abe20c94e2f2c176e5b1c7b908f43bd9303",
"241dd74760d4a400d4a346f2efaaf5fbd60... | 1.548 |
chembl:1673771 | O=[N+]([O-])c1cn2c(n1)OC[C@H](Oc1ccc(-c3ccc(OC(F)(F)F)cc3)cn1)C2 | 6330faa8d034fe24f3f0ac1dc103ceb486c279fbf8e30cbd1f4927819f812b9d | [
"O=C(Nc1ccc(OC(F)(F)F)cc1)N[C@@H]1COc2nc([N+](=O)[O-])cn2C1",
"O=[N+]([O-])c1cn2c(n1)OC[C@H](OCc1ccc(-c3ccc(C(F)(F)F)cc3)nc1)C2",
"O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(OC(F)(F)F)cc1)C2",
"O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1cccnc1-c1ccc(OC(F)(F)F)cc1)C2",
"O=C(Nc1ccc(OC(F)(F)F)cc1)N[C@H]1COc2nc([N+](=O)[O-... | [
"06c1e6d198976664162b82474839edc5bb373f39556061ad9dbd8d68f899d8f6",
"4b0edfe879eb6dbd2c3a408e1f80980246ebd69b893f9d7a4b2423c977e85a69",
"166e814a728e1969f1ee57775d8ede995e4d27c4bba529b8a9abdc17494d274e",
"7f543ddbbd80a94f25eda2a9b0a53f441dbb3f977697ec7d5ffc446d3d88fd0a",
"669b667e3bdb40c5749ff3fb90b0909efc8... | 1.548 |
chembl:1673771 | O=[N+]([O-])c1cn2c(n1)OC[C@H](Oc1ncc(-c3ccc(OC(F)(F)F)cc3)cn1)C2 | dc73e44afad3894e5c0d275e79a3da56b180d8dcbcfa6c12b8cb2f78a67ff2b4 | [
"O=C(Nc1ccc(OC(F)(F)F)cc1)N[C@@H]1COc2nc([N+](=O)[O-])cn2C1",
"O=[N+]([O-])c1cn2c(n1)OC[C@H](OCc1ccc(-c3ccc(C(F)(F)F)cc3)nc1)C2",
"O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(OC(F)(F)F)cc1)C2",
"O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1cccnc1-c1ccc(OC(F)(F)F)cc1)C2",
"O=C(Nc1ccc(OC(F)(F)F)cc1)N[C@H]1COc2nc([N+](=O)[O-... | [
"06c1e6d198976664162b82474839edc5bb373f39556061ad9dbd8d68f899d8f6",
"4b0edfe879eb6dbd2c3a408e1f80980246ebd69b893f9d7a4b2423c977e85a69",
"166e814a728e1969f1ee57775d8ede995e4d27c4bba529b8a9abdc17494d274e",
"7f543ddbbd80a94f25eda2a9b0a53f441dbb3f977697ec7d5ffc446d3d88fd0a",
"669b667e3bdb40c5749ff3fb90b0909efc8... | 1.548 |
chembl:1673771 | O=[N+]([O-])c1cn2c(n1)OC[C@H](Oc1ncc(-c3ccc(OC(F)(F)F)cc3)cn1)C2 | dc73e44afad3894e5c0d275e79a3da56b180d8dcbcfa6c12b8cb2f78a67ff2b4 | [
"O=[N+]([O-])c1cn2c(n1)OCC(OCc1ccc(OCc3ccccc3)cc1)CC2",
"O=[N+]([O-])c1cn2c(n1)OCC(OCc1ccc(OC(F)(F)F)cc1)CC2",
"O=[N+]([O-])c1cn2c(n1)OC[C@H](OCc1ccc(-c3ccc(OC(F)(F)F)cc3)cc1)C2",
"O=[N+]([O-])c1nc2n(n1)CC(OCc1ccc(OC(F)(F)F)cc1)CO2",
"O=[N+]([O-])c1cc2n(n1)CC(OCc1ccc(OC(F)(F)F)cc1)CO2",
"O=[N+]([O-])c1cn2... | [
"28857e3a537d1ec06557afc3bdac20a795a25ae400bf2be6437f916ea1123ccc",
"ac67d2053fbbc958241efc96a3a376aa4929285a9a0e5f356e51f2d32592ce3a",
"672c6e2a2f40061bb9ede144c184dde4da55ab1337c670cdcf8ad24094fb2db8",
"7688deadc142defadfcd19a625337342d528f4a6657aaa2b2aa487101bdd13f8",
"a2a820be8500b999a55a9fb07e202f18117... | 1.548 |
chembl:1673771 | O=[N+]([O-])c1cn2c(n1)OC[C@H](OCc1ccc(-c3ccc(OC(F)(F)F)cc3)cn1)C2 | 133013492b865fde26cc9b2db14b3e4f1bb55a7a7869ef04f7e5c209f0dc9ff2 | [
"O=[N+]([O-])c1cn2c(n1)OCC(OCc1ccc(OCc3ccccc3)cc1)CC2",
"O=[N+]([O-])c1cn2c(n1)OCC(OCc1ccc(OC(F)(F)F)cc1)CC2",
"O=[N+]([O-])c1cn2c(n1)OC[C@H](OCc1ccc(-c3ccc(OC(F)(F)F)cc3)cc1)C2",
"O=[N+]([O-])c1nc2n(n1)CC(OCc1ccc(OC(F)(F)F)cc1)CO2",
"O=[N+]([O-])c1cc2n(n1)CC(OCc1ccc(OC(F)(F)F)cc1)CO2",
"O=[N+]([O-])c1cn2... | [
"28857e3a537d1ec06557afc3bdac20a795a25ae400bf2be6437f916ea1123ccc",
"ac67d2053fbbc958241efc96a3a376aa4929285a9a0e5f356e51f2d32592ce3a",
"672c6e2a2f40061bb9ede144c184dde4da55ab1337c670cdcf8ad24094fb2db8",
"7688deadc142defadfcd19a625337342d528f4a6657aaa2b2aa487101bdd13f8",
"a2a820be8500b999a55a9fb07e202f18117... | 1.546667 |
chembl:1673771 | O=[N+]([O-])c1cn2c(n1)OC[C@H](OCc1ccc(-c3ccc(OC(F)(F)F)cc3)cn1)C2 | 133013492b865fde26cc9b2db14b3e4f1bb55a7a7869ef04f7e5c209f0dc9ff2 | [
"O=[N+]([O-])c1cn2c(n1)OCCC(OCc1ccc(OC(F)(F)F)cc1)C2",
"O=[N+]([O-])c1nc2n(n1)CC(OCc1ccc(OCc3ccccc3)cc1)CO2",
"O=C(N[C@H]1COc2nc([N+](=O)[O-])cn2C1)c1cccc(OC(F)(F)F)c1",
"O=[N+]([O-])c1nc2n(n1)CC(OCc1ccc(-c3ccc(OC(F)(F)F)cc3)cn1)CO2",
"O=[N+]([O-])c1cn2c(n1)OC[C@H](NCc1ccc(OC(F)(F)F)cc1)C2",
"O=[N+]([O-])... | [
"8e3bf081fdc031658ac8305db208c2cee70ee5cd2bde39813d5264c65999166f",
"32bd4d6eb5e3c35a827157a862ea7d90e46acd509b9f59ff83249b146d6d75cd",
"f30bd8cddbe2d2b07e0aa23eff25fc97e517fb91b8217731cc0ac244e5b710ae",
"3e83c4d74f02e18154d29cd119703829434223c4946ead9c392e69ed2b31c7d4",
"96ed32e7e7bd7a9dc648b1547ff36445b96... | 1.546667 |
chembl:1673771 | O=[N+]([O-])c1cn2c(n1)OC[C@H](OCc1cccc(-c3ccc(F)cc3)n1)C2 | 58f11be7f560b711bd18f9028e8c34e75886b5488da34c807ec8c3dcba43d7ee | [
"O=[N+]([O-])c1cn2c(n1)OCCC(OCc1ccc(OC(F)(F)F)cc1)C2",
"O=[N+]([O-])c1nc2n(n1)CC(OCc1ccc(OCc3ccccc3)cc1)CO2",
"O=C(N[C@H]1COc2nc([N+](=O)[O-])cn2C1)c1cccc(OC(F)(F)F)c1",
"O=[N+]([O-])c1nc2n(n1)CC(OCc1ccc(-c3ccc(OC(F)(F)F)cc3)cn1)CO2",
"O=[N+]([O-])c1cn2c(n1)OC[C@H](NCc1ccc(OC(F)(F)F)cc1)C2",
"O=[N+]([O-])... | [
"8e3bf081fdc031658ac8305db208c2cee70ee5cd2bde39813d5264c65999166f",
"32bd4d6eb5e3c35a827157a862ea7d90e46acd509b9f59ff83249b146d6d75cd",
"f30bd8cddbe2d2b07e0aa23eff25fc97e517fb91b8217731cc0ac244e5b710ae",
"3e83c4d74f02e18154d29cd119703829434223c4946ead9c392e69ed2b31c7d4",
"96ed32e7e7bd7a9dc648b1547ff36445b96... | 1.546333 |
chembl:1673771 | O=[N+]([O-])c1cn2c(n1)OC[C@H](OCc1cccc(-c3ccc(F)cc3)n1)C2 | 58f11be7f560b711bd18f9028e8c34e75886b5488da34c807ec8c3dcba43d7ee | [
"O=C(N[C@H]1COc2nc([N+](=O)[O-])cn2C1)c1ccc(OC(F)(F)F)cc1",
"O=[N+]([O-])c1cn2c(n1)OC[C@H](Oc1cc(-c3ccc(OC(F)(F)F)cc3)ncn1)C2",
"O=[N+]([O-])c1cn2c(n1)OC[C@H](OCc1ccc(-c3ccc(OC(F)(F)F)c(F)c3)nc1)C2",
"O=C(O[C@H]1COc2nc([N+](=O)[O-])cn2C1)N1CCN(c2ccc(OC(F)(F)F)cc2)CC1",
"O=[N+]([O-])c1cn2c(n1)OC[C@H](Oc1cc(-... | [
"ee706dbba8e5cb70c2af6220d9e93f1d0282807aa3444de1c9f1a89db74a698a",
"71b183c7a1a67c67c11351fef177e3d09ebdd6809d381c9a8658d9c033f814af",
"d594f6f183b274dfc6285cdb49924abe20c94e2f2c176e5b1c7b908f43bd9303",
"241dd74760d4a400d4a346f2efaaf5fbd60a25c75743ca372914b22818f8abdd",
"7fcfc5d2d10089447832caaf6788dc64a16... | 1.546333 |
chembl:1673771 | O=[N+]([O-])c1cn2c(n1)OC[C@H](Oc1ncc(-c3ccc(F)cc3)cn1)C2 | f19a41f90c43a3155c4d166e6e8fdd3c79cf7500bb97c295c0acb570dd2328e6 | [
"O=C(N[C@H]1COc2nc([N+](=O)[O-])cn2C1)c1ccc(OC(F)(F)F)cc1",
"O=[N+]([O-])c1cn2c(n1)OC[C@H](Oc1cc(-c3ccc(OC(F)(F)F)cc3)ncn1)C2",
"O=[N+]([O-])c1cn2c(n1)OC[C@H](OCc1ccc(-c3ccc(OC(F)(F)F)c(F)c3)nc1)C2",
"O=C(O[C@H]1COc2nc([N+](=O)[O-])cn2C1)N1CCN(c2ccc(OC(F)(F)F)cc2)CC1",
"O=[N+]([O-])c1cn2c(n1)OC[C@H](Oc1cc(-... | [
"ee706dbba8e5cb70c2af6220d9e93f1d0282807aa3444de1c9f1a89db74a698a",
"71b183c7a1a67c67c11351fef177e3d09ebdd6809d381c9a8658d9c033f814af",
"d594f6f183b274dfc6285cdb49924abe20c94e2f2c176e5b1c7b908f43bd9303",
"241dd74760d4a400d4a346f2efaaf5fbd60a25c75743ca372914b22818f8abdd",
"7fcfc5d2d10089447832caaf6788dc64a16... | 1.544333 |
chembl:1673771 | O=[N+]([O-])c1cn2c(n1)OC[C@H](Oc1ncc(-c3ccc(F)cc3)cn1)C2 | f19a41f90c43a3155c4d166e6e8fdd3c79cf7500bb97c295c0acb570dd2328e6 | [
"O=[N+]([O-])c1cn2c(n1)OC[C@H](OCc1ccc(-c3ccc(C(F)(F)F)cc3)nc1)C2",
"O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(OC(F)(F)F)cc1)C2",
"O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1cccnc1-c1ccc(OC(F)(F)F)cc1)C2",
"O=C(Nc1ccc(OC(F)(F)F)cc1)N[C@H]1COc2nc([N+](=O)[O-])cn2C1",
"CC1(OCc2ccc(OC(F)(F)F)cc2)COc2nc([N+](=O)[O-])cn2C1... | [
"4b0edfe879eb6dbd2c3a408e1f80980246ebd69b893f9d7a4b2423c977e85a69",
"166e814a728e1969f1ee57775d8ede995e4d27c4bba529b8a9abdc17494d274e",
"7f543ddbbd80a94f25eda2a9b0a53f441dbb3f977697ec7d5ffc446d3d88fd0a",
"669b667e3bdb40c5749ff3fb90b0909efc89558a59bdc108e2bdf18ccbfdae88",
"47366f28f7a5e6fd6d6b48c3f8c331f1d87... | 1.544333 |
chembl:1673771 | O=[N+]([O-])c1cn2c(n1)OC[C@H](OCc1ccc(-c3ccc(F)cc3F)nc1)C2 | 51fe10904b3cc962822d83fca00e8b234cbbe2206a42204f148cf607cc64febb | [
"O=[N+]([O-])c1cn2c(n1)OC[C@H](OCc1ccc(-c3ccc(C(F)(F)F)cc3)nc1)C2",
"O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(OC(F)(F)F)cc1)C2",
"O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1cccnc1-c1ccc(OC(F)(F)F)cc1)C2",
"O=C(Nc1ccc(OC(F)(F)F)cc1)N[C@H]1COc2nc([N+](=O)[O-])cn2C1",
"CC1(OCc2ccc(OC(F)(F)F)cc2)COc2nc([N+](=O)[O-])cn2C1... | [
"4b0edfe879eb6dbd2c3a408e1f80980246ebd69b893f9d7a4b2423c977e85a69",
"166e814a728e1969f1ee57775d8ede995e4d27c4bba529b8a9abdc17494d274e",
"7f543ddbbd80a94f25eda2a9b0a53f441dbb3f977697ec7d5ffc446d3d88fd0a",
"669b667e3bdb40c5749ff3fb90b0909efc89558a59bdc108e2bdf18ccbfdae88",
"47366f28f7a5e6fd6d6b48c3f8c331f1d87... | 1.544 |
chembl:1673771 | O=[N+]([O-])c1cn2c(n1)OC[C@H](OCc1ccc(-c3ccc(F)cc3F)nc1)C2 | 51fe10904b3cc962822d83fca00e8b234cbbe2206a42204f148cf607cc64febb | [
"O=[N+]([O-])c1cn2c(n1)OCC(OCc1ccc(OC(F)(F)F)cc1)CC2",
"O=[N+]([O-])c1cn2c(n1)OC[C@H](OCc1ccc(-c3ccc(OC(F)(F)F)cc3)cc1)C2",
"O=[N+]([O-])c1nc2n(n1)CC(OCc1ccc(OC(F)(F)F)cc1)CO2",
"O=[N+]([O-])c1cc2n(n1)CC(OCc1ccc(OC(F)(F)F)cc1)CO2",
"O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(OCc3ccccc3)cc1)C2",
"O=[N+]([O-])c... | [
"ac67d2053fbbc958241efc96a3a376aa4929285a9a0e5f356e51f2d32592ce3a",
"672c6e2a2f40061bb9ede144c184dde4da55ab1337c670cdcf8ad24094fb2db8",
"7688deadc142defadfcd19a625337342d528f4a6657aaa2b2aa487101bdd13f8",
"a2a820be8500b999a55a9fb07e202f1811794ff54e4cedaf176e57a9ba74250a",
"96d5829cbe568f9daf472f0cfdb7398a8f5... | 1.544 |
chembl:1673771 | O=[N+]([O-])c1cn2c(n1)OC[C@H](Oc1cc(C(F)(F)F)ccn1)C2 | 6dd536416a9a81d7068c04b976c0858d483fd6e56b26da724aef047618b99962 | [
"O=[N+]([O-])c1cn2c(n1)OCC(OCc1ccc(OC(F)(F)F)cc1)CC2",
"O=[N+]([O-])c1cn2c(n1)OC[C@H](OCc1ccc(-c3ccc(OC(F)(F)F)cc3)cc1)C2",
"O=[N+]([O-])c1nc2n(n1)CC(OCc1ccc(OC(F)(F)F)cc1)CO2",
"O=[N+]([O-])c1cc2n(n1)CC(OCc1ccc(OC(F)(F)F)cc1)CO2",
"O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(OCc3ccccc3)cc1)C2",
"O=[N+]([O-])c... | [
"ac67d2053fbbc958241efc96a3a376aa4929285a9a0e5f356e51f2d32592ce3a",
"672c6e2a2f40061bb9ede144c184dde4da55ab1337c670cdcf8ad24094fb2db8",
"7688deadc142defadfcd19a625337342d528f4a6657aaa2b2aa487101bdd13f8",
"a2a820be8500b999a55a9fb07e202f1811794ff54e4cedaf176e57a9ba74250a",
"96d5829cbe568f9daf472f0cfdb7398a8f5... | 1.544 |
chembl:1673771 | O=[N+]([O-])c1cn2c(n1)OC[C@H](Oc1cc(C(F)(F)F)ccn1)C2 | 6dd536416a9a81d7068c04b976c0858d483fd6e56b26da724aef047618b99962 | [
"O=[N+]([O-])c1nc2n(n1)CC(OCc1ccc(OCc3ccccc3)cc1)CO2",
"O=C(N[C@H]1COc2nc([N+](=O)[O-])cn2C1)c1cccc(OC(F)(F)F)c1",
"O=[N+]([O-])c1nc2n(n1)CC(OCc1ccc(-c3ccc(OC(F)(F)F)cc3)cn1)CO2",
"O=[N+]([O-])c1cn2c(n1)OC[C@H](NCc1ccc(OC(F)(F)F)cc1)C2",
"O=[N+]([O-])c1cn2c(n1)OCCC(OCc1ccc(OCc3ccccc3)cc1)C2",
"O=C(Nc1cccc... | [
"32bd4d6eb5e3c35a827157a862ea7d90e46acd509b9f59ff83249b146d6d75cd",
"f30bd8cddbe2d2b07e0aa23eff25fc97e517fb91b8217731cc0ac244e5b710ae",
"3e83c4d74f02e18154d29cd119703829434223c4946ead9c392e69ed2b31c7d4",
"96ed32e7e7bd7a9dc648b1547ff36445b964662665a713c5afa2504e4674cdda",
"433929c24f676b0b439cd24a8042efcf16f... | 1.544 |
chembl:1673771 | O=[N+]([O-])c1cn2c(n1)OC[C@H](OCc1ccc(OCc3ccccc3)cc1)C2 | 63e2e7dc28aec52b46575389616b36b854ae2b2ec68118bedafdd7ef88a1f507 | [
"O=[N+]([O-])c1nc2n(n1)CC(OCc1ccc(OCc3ccccc3)cc1)CO2",
"O=C(N[C@H]1COc2nc([N+](=O)[O-])cn2C1)c1cccc(OC(F)(F)F)c1",
"O=[N+]([O-])c1nc2n(n1)CC(OCc1ccc(-c3ccc(OC(F)(F)F)cc3)cn1)CO2",
"O=[N+]([O-])c1cn2c(n1)OC[C@H](NCc1ccc(OC(F)(F)F)cc1)C2",
"O=[N+]([O-])c1cn2c(n1)OCCC(OCc1ccc(OCc3ccccc3)cc1)C2",
"O=C(Nc1cccc... | [
"32bd4d6eb5e3c35a827157a862ea7d90e46acd509b9f59ff83249b146d6d75cd",
"f30bd8cddbe2d2b07e0aa23eff25fc97e517fb91b8217731cc0ac244e5b710ae",
"3e83c4d74f02e18154d29cd119703829434223c4946ead9c392e69ed2b31c7d4",
"96ed32e7e7bd7a9dc648b1547ff36445b964662665a713c5afa2504e4674cdda",
"433929c24f676b0b439cd24a8042efcf16f... | 1.543667 |
chembl:1673771 | O=[N+]([O-])c1cn2c(n1)OC[C@H](OCc1ccc(OCc3ccccc3)cc1)C2 | 63e2e7dc28aec52b46575389616b36b854ae2b2ec68118bedafdd7ef88a1f507 | [
"O=[N+]([O-])c1cn2c(n1)OC[C@H](Oc1cc(-c3ccc(OC(F)(F)F)cc3)ncn1)C2",
"O=[N+]([O-])c1cn2c(n1)OC[C@H](OCc1ccc(-c3ccc(OC(F)(F)F)c(F)c3)nc1)C2",
"O=C(O[C@H]1COc2nc([N+](=O)[O-])cn2C1)N1CCN(c2ccc(OC(F)(F)F)cc2)CC1",
"O=[N+]([O-])c1cn2c(n1)OC[C@H](Oc1cc(-c3ccc(F)cc3)ncn1)C2",
"O=C(N[C@H]1COc2nc([N+](=O)[O-])cn2C1)... | [
"71b183c7a1a67c67c11351fef177e3d09ebdd6809d381c9a8658d9c033f814af",
"d594f6f183b274dfc6285cdb49924abe20c94e2f2c176e5b1c7b908f43bd9303",
"241dd74760d4a400d4a346f2efaaf5fbd60a25c75743ca372914b22818f8abdd",
"7fcfc5d2d10089447832caaf6788dc64a166beb6d10b85fd6e03e406d83caf0e",
"1507848e07ee35bef2a043ad5e0adabd3f0... | 1.543667 |
chembl:1673771 | O=[N+]([O-])c1cn2c(n1)OC[C@H](OCc1ccc(-c3ncc(C(F)(F)F)cc3Cl)cc1)C2 | 312a2303c80b8b64ee24a70868fb2064d0b1c53bbfff59a22d39f125570cf90f | [
"O=[N+]([O-])c1cn2c(n1)OC[C@H](Oc1cc(-c3ccc(OC(F)(F)F)cc3)ncn1)C2",
"O=[N+]([O-])c1cn2c(n1)OC[C@H](OCc1ccc(-c3ccc(OC(F)(F)F)c(F)c3)nc1)C2",
"O=C(O[C@H]1COc2nc([N+](=O)[O-])cn2C1)N1CCN(c2ccc(OC(F)(F)F)cc2)CC1",
"O=[N+]([O-])c1cn2c(n1)OC[C@H](Oc1cc(-c3ccc(F)cc3)ncn1)C2",
"O=C(N[C@H]1COc2nc([N+](=O)[O-])cn2C1)... | [
"71b183c7a1a67c67c11351fef177e3d09ebdd6809d381c9a8658d9c033f814af",
"d594f6f183b274dfc6285cdb49924abe20c94e2f2c176e5b1c7b908f43bd9303",
"241dd74760d4a400d4a346f2efaaf5fbd60a25c75743ca372914b22818f8abdd",
"7fcfc5d2d10089447832caaf6788dc64a166beb6d10b85fd6e03e406d83caf0e",
"1507848e07ee35bef2a043ad5e0adabd3f0... | 1.543667 |
chembl:1673771 | O=[N+]([O-])c1cn2c(n1)OC[C@H](OCc1ccc(-c3ncc(C(F)(F)F)cc3Cl)cc1)C2 | 312a2303c80b8b64ee24a70868fb2064d0b1c53bbfff59a22d39f125570cf90f | [
"O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(OC(F)(F)F)cc1)C2",
"O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1cccnc1-c1ccc(OC(F)(F)F)cc1)C2",
"O=C(Nc1ccc(OC(F)(F)F)cc1)N[C@H]1COc2nc([N+](=O)[O-])cn2C1",
"CC1(OCc2ccc(OC(F)(F)F)cc2)COc2nc([N+](=O)[O-])cn2C1",
"O=[N+]([O-])c1nc2n(n1)CC(Oc1ccc(OC(F)(F)F)cc1)CO2",
"O=[N+]([O... | [
"166e814a728e1969f1ee57775d8ede995e4d27c4bba529b8a9abdc17494d274e",
"7f543ddbbd80a94f25eda2a9b0a53f441dbb3f977697ec7d5ffc446d3d88fd0a",
"669b667e3bdb40c5749ff3fb90b0909efc89558a59bdc108e2bdf18ccbfdae88",
"47366f28f7a5e6fd6d6b48c3f8c331f1d8757aab795c0d022d138bd4dca4145b",
"c967da40ce707d020cbf7357874e69ac2ac... | 1.543667 |
chembl:1673771 | O=[N+]([O-])c1cn2c(n1)OCC(Oc1ccc(OC(F)(F)F)cc1)C2 | edb849188af19ae6bdfb9ece99841076ffe44f1c315bfd5c9fdd9809a8428992 | [
"O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(OC(F)(F)F)cc1)C2",
"O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1cccnc1-c1ccc(OC(F)(F)F)cc1)C2",
"O=C(Nc1ccc(OC(F)(F)F)cc1)N[C@H]1COc2nc([N+](=O)[O-])cn2C1",
"CC1(OCc2ccc(OC(F)(F)F)cc2)COc2nc([N+](=O)[O-])cn2C1",
"O=[N+]([O-])c1nc2n(n1)CC(Oc1ccc(OC(F)(F)F)cc1)CO2",
"O=[N+]([O... | [
"166e814a728e1969f1ee57775d8ede995e4d27c4bba529b8a9abdc17494d274e",
"7f543ddbbd80a94f25eda2a9b0a53f441dbb3f977697ec7d5ffc446d3d88fd0a",
"669b667e3bdb40c5749ff3fb90b0909efc89558a59bdc108e2bdf18ccbfdae88",
"47366f28f7a5e6fd6d6b48c3f8c331f1d8757aab795c0d022d138bd4dca4145b",
"c967da40ce707d020cbf7357874e69ac2ac... | 1.542333 |
chembl:1673771 | O=[N+]([O-])c1cn2c(n1)OCC(Oc1ccc(OC(F)(F)F)cc1)C2 | edb849188af19ae6bdfb9ece99841076ffe44f1c315bfd5c9fdd9809a8428992 | [
"O=[N+]([O-])c1cn2c(n1)OC[C@H](OCc1ccc(-c3ccc(OC(F)(F)F)cc3)cc1)C2",
"O=[N+]([O-])c1nc2n(n1)CC(OCc1ccc(OC(F)(F)F)cc1)CO2",
"O=[N+]([O-])c1cc2n(n1)CC(OCc1ccc(OC(F)(F)F)cc1)CO2",
"O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(OCc3ccccc3)cc1)C2",
"O=[N+]([O-])c1nc2n(n1)CC(Oc1ccc(C(F)(F)F)cn1)CO2",
"O=[N+]([O-])c1cn... | [
"672c6e2a2f40061bb9ede144c184dde4da55ab1337c670cdcf8ad24094fb2db8",
"7688deadc142defadfcd19a625337342d528f4a6657aaa2b2aa487101bdd13f8",
"a2a820be8500b999a55a9fb07e202f1811794ff54e4cedaf176e57a9ba74250a",
"96d5829cbe568f9daf472f0cfdb7398a8f5b354be1e95345546fe13f20e6cb27",
"0450ae0fcf2498497d1a610055a12ce2f64... | 1.542333 |
chembl:1676735 | C[N+](C)(C)CCc1ccc2ccoc2c1 | 2bb800f52793ed5b275c2bb3aae5ed2d914367a9c649a87c028189d1f143626b | [
"COc1cccc2c1C[N+](C)(C)CC2",
"c1cncc(COC2CCCNC2)c1",
"COc1cccc(/C=C/C[N+](C)(C)C)c1",
"COc1ccccc1C[N+](C)(C)C",
"COc1cccc2c1CC[N+](C)(C)C2",
"CN1CCC(COCc2cccnc2)C1",
"CCOc1cccc(CC[N+](C)(C)C)c1"
] | [
"2eb1d51473dd0fa7439db66d7a8edac2a923ecea4e7f7f7864bba692624b9fe2",
"f0e92f3ec29cc8080b45bb2b6f936ebae32c52b7faed9f1252ac903322dbdbaa",
"4e462fd7df0a794aeb303d003e578e36dab8e285dc803c4438365166f9bfa2ff",
"869f862a5847ea5ea3db5b62bf14b5f8e4250296c85c4df708a9ab057910b64d",
"ccabb494fe32fa98281c7a2f23127006798... | 1.663 |
chembl:1676735 | C[N+](C)(C)CCc1ccc2ccoc2c1 | 2bb800f52793ed5b275c2bb3aae5ed2d914367a9c649a87c028189d1f143626b | [
"COc1cccc(C#CC[N+](C)(C)C)c1",
"COc1cccc(CC[N+](C)(C)C)c1",
"COc1cccc(C(O)C[N+](C)(C)C)c1",
"C[N+](C)(C)CCOC(N)=O",
"C[N+](C)(C)CCc1cccc(O)c1",
"CN1CCCC(OCc2cccnc2)C1",
"COc1cccc2c1CCC(C[N+](C)(C)C)C2"
] | [
"cfadbb477844fd832232b67c485838efe38bd66e513ee082dc91f1a7de62b36b",
"d6f4660200eb0a863a88926c44f628c11bfcc779c57a600be4464e911ba10eb6",
"1a8be913d9d8258258660c21545ef4bfd9d1e66d141cc7c138dd6a7d91ace92b",
"953419ff59925c74dc5f7b1b06d1eb8f05e545b706e0e7e57f2c2d11ddb43e5f",
"ea067a63dc46809b837f2fee561c7b2616d... | 1.663 |
chembl:1676735 | C[N+](C)(C)CCCc1ccc2ccoc2c1 | 401322a0b852a165cb4cb4064754f0cddbc84be205d281250af0b003da8abf51 | [
"COc1cccc(C#CC[N+](C)(C)C)c1",
"COc1cccc(CC[N+](C)(C)C)c1",
"COc1cccc(C(O)C[N+](C)(C)C)c1",
"C[N+](C)(C)CCOC(N)=O",
"C[N+](C)(C)CCc1cccc(O)c1",
"CN1CCCC(OCc2cccnc2)C1",
"COc1cccc2c1CCC(C[N+](C)(C)C)C2"
] | [
"cfadbb477844fd832232b67c485838efe38bd66e513ee082dc91f1a7de62b36b",
"d6f4660200eb0a863a88926c44f628c11bfcc779c57a600be4464e911ba10eb6",
"1a8be913d9d8258258660c21545ef4bfd9d1e66d141cc7c138dd6a7d91ace92b",
"953419ff59925c74dc5f7b1b06d1eb8f05e545b706e0e7e57f2c2d11ddb43e5f",
"ea067a63dc46809b837f2fee561c7b2616d... | 1.648333 |
chembl:1676735 | C[N+](C)(C)CCCc1ccc2ccoc2c1 | 401322a0b852a165cb4cb4064754f0cddbc84be205d281250af0b003da8abf51 | [
"c1cncc(COCC2CCNC2)c1",
"CN(C)C1CCc2cccc(O)c2C1",
"COc1cccc2c1C[N+](C)(C)CC2",
"c1cncc(COC2CCCNC2)c1",
"COc1cccc(/C=C/C[N+](C)(C)C)c1",
"COc1ccccc1C[N+](C)(C)C",
"COc1cccc2c1CC[N+](C)(C)C2"
] | [
"6a7b5de6cf039f6232848de05de9d67a47193eb9077fa5e44de6bd379129525c",
"7c91a1a538cabf19f880fabef41e56525d2c16250d06a0ccbe586e7b449e347d",
"2eb1d51473dd0fa7439db66d7a8edac2a923ecea4e7f7f7864bba692624b9fe2",
"f0e92f3ec29cc8080b45bb2b6f936ebae32c52b7faed9f1252ac903322dbdbaa",
"4e462fd7df0a794aeb303d003e578e36dab... | 1.648333 |
chembl:1676735 | COc1cccc(C(=O)C[N+](C)(C)C)c1 | aa8b4832bfcceeaec70fbfb65c1df25befd42d54b8402509c59c58f7c15cd44c | [
"c1cncc(COCC2CCNC2)c1",
"CN(C)C1CCc2cccc(O)c2C1",
"COc1cccc2c1C[N+](C)(C)CC2",
"c1cncc(COC2CCCNC2)c1",
"COc1cccc(/C=C/C[N+](C)(C)C)c1",
"COc1ccccc1C[N+](C)(C)C",
"COc1cccc2c1CC[N+](C)(C)C2"
] | [
"6a7b5de6cf039f6232848de05de9d67a47193eb9077fa5e44de6bd379129525c",
"7c91a1a538cabf19f880fabef41e56525d2c16250d06a0ccbe586e7b449e347d",
"2eb1d51473dd0fa7439db66d7a8edac2a923ecea4e7f7f7864bba692624b9fe2",
"f0e92f3ec29cc8080b45bb2b6f936ebae32c52b7faed9f1252ac903322dbdbaa",
"4e462fd7df0a794aeb303d003e578e36dab... | 1.634 |
chembl:1676735 | COc1cccc(C(=O)C[N+](C)(C)C)c1 | aa8b4832bfcceeaec70fbfb65c1df25befd42d54b8402509c59c58f7c15cd44c | [
"CN1CCC(COCc2cccnc2)C1",
"CCOc1cccc(CC[N+](C)(C)C)c1",
"COc1cccc(C#CC[N+](C)(C)C)c1",
"COc1cccc(CC[N+](C)(C)C)c1",
"COc1cccc(C(O)C[N+](C)(C)C)c1",
"C[N+](C)(C)CCOC(N)=O",
"C[N+](C)(C)CCc1cccc(O)c1"
] | [
"fdb935065556007b7a76ee14c6f766be368234cd194d430644227eef282e7e6c",
"2eba37ec39cec457f592c51f20606c50646d9c78d749302b66363070696c376f",
"cfadbb477844fd832232b67c485838efe38bd66e513ee082dc91f1a7de62b36b",
"d6f4660200eb0a863a88926c44f628c11bfcc779c57a600be4464e911ba10eb6",
"1a8be913d9d8258258660c21545ef4bfd9d... | 1.634 |
chembl:1676735 | COc1cccc(CCC[N+](C)(C)C)c1 | 9029f56bf55e0fe8f63252ecb37e838064b77b22c46ef7e6c01dd63e99f6a77e | [
"CN1CCC(COCc2cccnc2)C1",
"CCOc1cccc(CC[N+](C)(C)C)c1",
"COc1cccc(C#CC[N+](C)(C)C)c1",
"COc1cccc(CC[N+](C)(C)C)c1",
"COc1cccc(C(O)C[N+](C)(C)C)c1",
"C[N+](C)(C)CCOC(N)=O",
"C[N+](C)(C)CCc1cccc(O)c1"
] | [
"fdb935065556007b7a76ee14c6f766be368234cd194d430644227eef282e7e6c",
"2eba37ec39cec457f592c51f20606c50646d9c78d749302b66363070696c376f",
"cfadbb477844fd832232b67c485838efe38bd66e513ee082dc91f1a7de62b36b",
"d6f4660200eb0a863a88926c44f628c11bfcc779c57a600be4464e911ba10eb6",
"1a8be913d9d8258258660c21545ef4bfd9d... | 1.624333 |
chembl:1676735 | COc1cccc(CCC[N+](C)(C)C)c1 | 9029f56bf55e0fe8f63252ecb37e838064b77b22c46ef7e6c01dd63e99f6a77e | [
"CN1CCCC(OCc2cccnc2)C1",
"COc1cccc2c1CCC(C[N+](C)(C)C)C2",
"c1cncc(COCC2CCNC2)c1",
"CN(C)C1CCc2cccc(O)c2C1",
"COc1cccc2c1C[N+](C)(C)CC2",
"c1cncc(COC2CCCNC2)c1",
"COc1cccc(/C=C/C[N+](C)(C)C)c1"
] | [
"ab08f3d8218288a0dc8f56c5231b26fe645ca36a8407f05eebe7ca9d53300cba",
"dddc7767c62dbde05ca7d0eb00f3163d8fbf51138a48f025e8975ec010ce7a57",
"6a7b5de6cf039f6232848de05de9d67a47193eb9077fa5e44de6bd379129525c",
"7c91a1a538cabf19f880fabef41e56525d2c16250d06a0ccbe586e7b449e347d",
"2eb1d51473dd0fa7439db66d7a8edac2a92... | 1.624333 |
chembl:1676735 | C[N+](C)(C)CC#CCOC1=NOCC1 | 6b31f2fc5b69bf3a54afcc8cf9e3aff32b3edafc32aaaa87814d0bb7b5e4ced9 | [
"CN1CCCC(OCc2cccnc2)C1",
"COc1cccc2c1CCC(C[N+](C)(C)C)C2",
"c1cncc(COCC2CCNC2)c1",
"CN(C)C1CCc2cccc(O)c2C1",
"COc1cccc2c1C[N+](C)(C)CC2",
"c1cncc(COC2CCCNC2)c1",
"COc1cccc(/C=C/C[N+](C)(C)C)c1"
] | [
"ab08f3d8218288a0dc8f56c5231b26fe645ca36a8407f05eebe7ca9d53300cba",
"dddc7767c62dbde05ca7d0eb00f3163d8fbf51138a48f025e8975ec010ce7a57",
"6a7b5de6cf039f6232848de05de9d67a47193eb9077fa5e44de6bd379129525c",
"7c91a1a538cabf19f880fabef41e56525d2c16250d06a0ccbe586e7b449e347d",
"2eb1d51473dd0fa7439db66d7a8edac2a92... | 1.623667 |
chembl:1676735 | C[N+](C)(C)CC#CCOC1=NOCC1 | 6b31f2fc5b69bf3a54afcc8cf9e3aff32b3edafc32aaaa87814d0bb7b5e4ced9 | [
"COc1ccccc1C[N+](C)(C)C",
"COc1cccc2c1CC[N+](C)(C)C2",
"CN1CCC(COCc2cccnc2)C1",
"CCOc1cccc(CC[N+](C)(C)C)c1",
"COc1cccc(C#CC[N+](C)(C)C)c1",
"COc1cccc(CC[N+](C)(C)C)c1",
"COc1cccc(C(O)C[N+](C)(C)C)c1"
] | [
"869f862a5847ea5ea3db5b62bf14b5f8e4250296c85c4df708a9ab057910b64d",
"ccabb494fe32fa98281c7a2f2312700679899dcc91e4cb2b7f0e4dd41a81f02e",
"fdb935065556007b7a76ee14c6f766be368234cd194d430644227eef282e7e6c",
"2eba37ec39cec457f592c51f20606c50646d9c78d749302b66363070696c376f",
"cfadbb477844fd832232b67c485838efe38... | 1.623667 |
chembl:1676735 | C[N+](C)(C)C1CCc2ccc3ccoc3c2C1 | 773740ab7ac87ddbef416a83ca48e9dabef4eba45d9c641e96a28950feda6817 | [
"COc1ccccc1C[N+](C)(C)C",
"COc1cccc2c1CC[N+](C)(C)C2",
"CN1CCC(COCc2cccnc2)C1",
"CCOc1cccc(CC[N+](C)(C)C)c1",
"COc1cccc(C#CC[N+](C)(C)C)c1",
"COc1cccc(CC[N+](C)(C)C)c1",
"COc1cccc(C(O)C[N+](C)(C)C)c1"
] | [
"869f862a5847ea5ea3db5b62bf14b5f8e4250296c85c4df708a9ab057910b64d",
"ccabb494fe32fa98281c7a2f2312700679899dcc91e4cb2b7f0e4dd41a81f02e",
"fdb935065556007b7a76ee14c6f766be368234cd194d430644227eef282e7e6c",
"2eba37ec39cec457f592c51f20606c50646d9c78d749302b66363070696c376f",
"cfadbb477844fd832232b67c485838efe38... | 1.622333 |
chembl:1676735 | C[N+](C)(C)C1CCc2ccc3ccoc3c2C1 | 773740ab7ac87ddbef416a83ca48e9dabef4eba45d9c641e96a28950feda6817 | [
"C[N+](C)(C)CCOC(N)=O",
"C[N+](C)(C)CCc1cccc(O)c1",
"CN1CCCC(OCc2cccnc2)C1",
"COc1cccc2c1CCC(C[N+](C)(C)C)C2",
"c1cncc(COCC2CCNC2)c1",
"CN(C)C1CCc2cccc(O)c2C1",
"COc1cccc2c1C[N+](C)(C)CC2"
] | [
"953419ff59925c74dc5f7b1b06d1eb8f05e545b706e0e7e57f2c2d11ddb43e5f",
"ea067a63dc46809b837f2fee561c7b2616d680b4c35cae5c8b1c819fa1729d8b",
"ab08f3d8218288a0dc8f56c5231b26fe645ca36a8407f05eebe7ca9d53300cba",
"dddc7767c62dbde05ca7d0eb00f3163d8fbf51138a48f025e8975ec010ce7a57",
"6a7b5de6cf039f6232848de05de9d67a471... | 1.622333 |
chembl:1676735 | CNCCc1cccc(OC)c1 | e344804a065b2f1806d25295b3ef5b49b74163d25e7a45a44a9061fd190ac367 | [
"C[N+](C)(C)CCOC(N)=O",
"C[N+](C)(C)CCc1cccc(O)c1",
"CN1CCCC(OCc2cccnc2)C1",
"COc1cccc2c1CCC(C[N+](C)(C)C)C2",
"c1cncc(COCC2CCNC2)c1",
"CN(C)C1CCc2cccc(O)c2C1",
"COc1cccc2c1C[N+](C)(C)CC2"
] | [
"953419ff59925c74dc5f7b1b06d1eb8f05e545b706e0e7e57f2c2d11ddb43e5f",
"ea067a63dc46809b837f2fee561c7b2616d680b4c35cae5c8b1c819fa1729d8b",
"ab08f3d8218288a0dc8f56c5231b26fe645ca36a8407f05eebe7ca9d53300cba",
"dddc7767c62dbde05ca7d0eb00f3163d8fbf51138a48f025e8975ec010ce7a57",
"6a7b5de6cf039f6232848de05de9d67a471... | 1.612667 |
chembl:1676735 | CNCCc1cccc(OC)c1 | e344804a065b2f1806d25295b3ef5b49b74163d25e7a45a44a9061fd190ac367 | [
"c1cncc(COC2CCCNC2)c1",
"COc1cccc(/C=C/C[N+](C)(C)C)c1",
"COc1ccccc1C[N+](C)(C)C",
"COc1cccc2c1CC[N+](C)(C)C2",
"CN1CCC(COCc2cccnc2)C1",
"CCOc1cccc(CC[N+](C)(C)C)c1",
"COc1cccc(C#CC[N+](C)(C)C)c1"
] | [
"f0e92f3ec29cc8080b45bb2b6f936ebae32c52b7faed9f1252ac903322dbdbaa",
"4e462fd7df0a794aeb303d003e578e36dab8e285dc803c4438365166f9bfa2ff",
"869f862a5847ea5ea3db5b62bf14b5f8e4250296c85c4df708a9ab057910b64d",
"ccabb494fe32fa98281c7a2f2312700679899dcc91e4cb2b7f0e4dd41a81f02e",
"fdb935065556007b7a76ee14c6f766be368... | 1.612667 |
chembl:1676736 | C[N+](C)(C)CC#CCOC1=NOCC1 | 6b31f2fc5b69bf3a54afcc8cf9e3aff32b3edafc32aaaa87814d0bb7b5e4ced9 | [
"C[N+]1(C)CCC(OCc2nccs2)C1",
"COc1cccc(C#CC[N+](C)(C)C)c1",
"c1cncc(COC2CCCNC2)c1",
"CN1CCCC(OCc2cccnc2)C1",
"CCOc1cccc(CC[N+](C)(C)C)c1",
"COc1cccc(CC[N+](C)(C)C)c1",
"C[N+](C)(C)CCc1ccc2c(c1)OCC2"
] | [
"504a3c1b2ae0fadf8db24342e47ae2229c283ad15a4834407334de890d58a413",
"cfadbb477844fd832232b67c485838efe38bd66e513ee082dc91f1a7de62b36b",
"f0e92f3ec29cc8080b45bb2b6f936ebae32c52b7faed9f1252ac903322dbdbaa",
"ab08f3d8218288a0dc8f56c5231b26fe645ca36a8407f05eebe7ca9d53300cba",
"2eba37ec39cec457f592c51f20606c50646... | 1.685333 |
chembl:1676736 | C[N+](C)(C)CC#CCOC1=NOCC1 | 6b31f2fc5b69bf3a54afcc8cf9e3aff32b3edafc32aaaa87814d0bb7b5e4ced9 | [
"CN1CCC(COCc2cccnc2)C1",
"C[N+](C)(C)CCc1cccc(O)c1",
"COc1cccc2c1CCC(C[N+](C)(C)C)C2",
"COc1cccc(C2CC2C[N+](C)(C)C)c1",
"COc1cccc(/C=C/C[N+](C)(C)C)c1",
"c1cncc(COCC2CCNC2)c1",
"COc1cccc2c1CC[N+](C)(C)C2"
] | [
"fdb935065556007b7a76ee14c6f766be368234cd194d430644227eef282e7e6c",
"ea067a63dc46809b837f2fee561c7b2616d680b4c35cae5c8b1c819fa1729d8b",
"dddc7767c62dbde05ca7d0eb00f3163d8fbf51138a48f025e8975ec010ce7a57",
"2f5889006e6c88f35545a30598f33802142fbaae7eadd8b0065835099aa0adee",
"4e462fd7df0a794aeb303d003e578e36dab... | 1.685333 |
chembl:1676736 | C[N+](C)(C)CCc1ccc2ccoc2c1 | 2bb800f52793ed5b275c2bb3aae5ed2d914367a9c649a87c028189d1f143626b | [
"CN1CCC(COCc2cccnc2)C1",
"C[N+](C)(C)CCc1cccc(O)c1",
"COc1cccc2c1CCC(C[N+](C)(C)C)C2",
"COc1cccc(C2CC2C[N+](C)(C)C)c1",
"COc1cccc(/C=C/C[N+](C)(C)C)c1",
"c1cncc(COCC2CCNC2)c1",
"COc1cccc2c1CC[N+](C)(C)C2"
] | [
"fdb935065556007b7a76ee14c6f766be368234cd194d430644227eef282e7e6c",
"ea067a63dc46809b837f2fee561c7b2616d680b4c35cae5c8b1c819fa1729d8b",
"dddc7767c62dbde05ca7d0eb00f3163d8fbf51138a48f025e8975ec010ce7a57",
"2f5889006e6c88f35545a30598f33802142fbaae7eadd8b0065835099aa0adee",
"4e462fd7df0a794aeb303d003e578e36dab... | 1.636667 |
chembl:1676736 | C[N+](C)(C)CCc1ccc2ccoc2c1 | 2bb800f52793ed5b275c2bb3aae5ed2d914367a9c649a87c028189d1f143626b | [
"COc1cccc(C(O)C[N+](C)(C)C)c1",
"CN(C)C1CCc2cccc(O)c2C1",
"COc1ccccc1C[N+](C)(C)C",
"C[N+]1(C)CCC(OCc2nccs2)C1",
"COc1cccc(C#CC[N+](C)(C)C)c1",
"c1cncc(COC2CCCNC2)c1",
"CN1CCCC(OCc2cccnc2)C1"
] | [
"1a8be913d9d8258258660c21545ef4bfd9d1e66d141cc7c138dd6a7d91ace92b",
"7c91a1a538cabf19f880fabef41e56525d2c16250d06a0ccbe586e7b449e347d",
"869f862a5847ea5ea3db5b62bf14b5f8e4250296c85c4df708a9ab057910b64d",
"504a3c1b2ae0fadf8db24342e47ae2229c283ad15a4834407334de890d58a413",
"cfadbb477844fd832232b67c485838efe38... | 1.636667 |
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