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:1809091 | Cc1cccn2c(=O)cc(CSc3nnc(NC(=O)Nc4cccc(C(F)(F)F)c4)s3)nc12 | a98a592b1b39e7db04fc45676deb9a38d4408ff7aa999ef35313990115dcf004 | [
"Cc1cccn2c(=O)cc(CSc3nnc(NC(=O)Nc4ccccc4F)s3)nc12",
"Cn1c(CCc2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)nc2ccccc21",
"O=C(Nc1cccc(C(F)(F)F)c1)Nc1nnc(SCc2nc3ccccc3[nH]c2=O)s1",
"Cc1ccc(NC(=O)Nc2ccc(CCc3nc4ccccc4n3C)cc2)cc1Cl",
"Cc1ccc(NC(=O)Nc2nnc(SCc3cc(=O)n4cccc(C)c4n3)s2)cc1",
"Cc1ccc(NC(=O)Nc2nnc(SCc3cc(=O)n4cc(... | [
"ea684a178d10d7eed32d389f4ab8e71fcfa33373b3c691860648c556ab66e986",
"f5ea108fed686f1424af2f31b924c54e01d034ff8bcab7efd77cf87df2bf6a59",
"53e6b3603625fdb60888690ab743c92669e45c76bb864215d13b35e935334103",
"ecfa6689d661fb6337b756625825f9de4b5ddb0b4d7546a7898d17abdc21f294",
"f3b7a3159390cf61c5a3f799f9bda9b3a54... | 1.648333 |
chembl:1809091 | Cc1cccn2c(=O)cc(CSc3nnc(NC(=O)Nc4cccc(C(F)(F)F)c4)s3)nc12 | a98a592b1b39e7db04fc45676deb9a38d4408ff7aa999ef35313990115dcf004 | [
"COc1ccc(OC)c(NC(=O)Nc2ccc(CCc3nc4ccccc4n3C)cc2)c1",
"CCn1c(CCc2ccc(NC(=O)Nc3ccccc3F)cc2)nc2ccccc21",
"Cn1c(CCc2ccc(NC(=O)Nc3cccc(Br)c3)cc2)nc2ccccc21",
"Cc1cccc(NC(=O)Nc2ccc(CCc3nc4ccccc4[nH]3)cc2)c1",
"CCn1c(CCc2ccc(NC(=O)Nc3cc(Cl)ccc3OC)cc2)nc2ccccc21",
"O=C(Nc1ccc(Br)cc1)Nc1ccc(CCc2nc3ccccc3[nH]2)cc1"... | [
"b255f42720de05d28d376b76e5630e15bcdde37a9ca25d3b906d5c6e8b2667cd",
"f10968acf1dba96c934f29fcd305a32b1704d01e027cac6db1440259581eb5dd",
"8aae041a8700b11df416d0538ea0dcf8926fa068ed44d102f7e7a73f85173509",
"711cfc8bff12b7ff7f785d5dee6d77c39d37749facbb66f440f94e46b5801c3a",
"1511e7ee44dac3d2fa38ea736cd43854a5b... | 1.648333 |
chembl:1809091 | COc1ccc(C)cc1NC(=O)Nc1nnc(SCc2cc(=O)n3cccc(C)c3n2)s1 | b293c4b4221acb1c1121b54f7b414b0fdac9a4ff91892ef3c312d21acbb4ea6f | [
"COc1ccc(OC)c(NC(=O)Nc2ccc(CCc3nc4ccccc4n3C)cc2)c1",
"CCn1c(CCc2ccc(NC(=O)Nc3ccccc3F)cc2)nc2ccccc21",
"Cn1c(CCc2ccc(NC(=O)Nc3cccc(Br)c3)cc2)nc2ccccc21",
"Cc1cccc(NC(=O)Nc2ccc(CCc3nc4ccccc4[nH]3)cc2)c1",
"CCn1c(CCc2ccc(NC(=O)Nc3cc(Cl)ccc3OC)cc2)nc2ccccc21",
"O=C(Nc1ccc(Br)cc1)Nc1ccc(CCc2nc3ccccc3[nH]2)cc1"... | [
"b255f42720de05d28d376b76e5630e15bcdde37a9ca25d3b906d5c6e8b2667cd",
"f10968acf1dba96c934f29fcd305a32b1704d01e027cac6db1440259581eb5dd",
"8aae041a8700b11df416d0538ea0dcf8926fa068ed44d102f7e7a73f85173509",
"711cfc8bff12b7ff7f785d5dee6d77c39d37749facbb66f440f94e46b5801c3a",
"1511e7ee44dac3d2fa38ea736cd43854a5b... | 1.623333 |
chembl:1809091 | COc1ccc(C)cc1NC(=O)Nc1nnc(SCc2cc(=O)n3cccc(C)c3n2)s1 | b293c4b4221acb1c1121b54f7b414b0fdac9a4ff91892ef3c312d21acbb4ea6f | [
"Cc1cc(C)cc(NC(=O)Nc2ccc(CCc3nc4ccccc4n3C)cc2)c1",
"CSc1cccc(NC(=O)Nc2ccc(CCc3nc4ccccc4[nH]3)cc2)c1",
"COc1ccc(Cl)cc1NC(=O)Nc1ccc(CCc2nc3ccccc3n2C)cc1",
"COc1ccccc1NC(=O)Nc1nnc(SCc2cc(=O)n3ccc(C)cc3n2)s1",
"CCOc1ccccc1NC(=O)Nc1nnc(SCc2cc(=O)n3cccc(C)c3n2)s1",
"Cc1cccc(NC(=O)Nc2nnc(SCc3cc(=O)n4cc(C)ccc4n3)... | [
"89aca48d24f88d1f69c33e7a000715f140ab6a8e2a119e145263247518ed9e60",
"6a6f9494788f112fa817f1157552f9b8bda148d4521a264425140fe467d1fc8c",
"18ef48e025886d898da6f92784e3b26d1cc2c67dca6d052ba93832ee446c91e2",
"6dd2e2e60bd31da71f9d9e8073bd8e4c3f00e0de2160dd491d59f89720749bc0",
"6c0e7cf174b4dc1e8a486c1c90ddb93f9ea... | 1.623333 |
chembl:1809091 | CCn1c(CCc2ccc(NC(=O)Nc3cc(Cl)c(OC)cc3OC)cc2)nc2ccccc21 | 45501a9819025eb58634b09625497049f425a9c460cadd43131890e50418426a | [
"Cc1cc(C)cc(NC(=O)Nc2ccc(CCc3nc4ccccc4n3C)cc2)c1",
"CSc1cccc(NC(=O)Nc2ccc(CCc3nc4ccccc4[nH]3)cc2)c1",
"COc1ccc(Cl)cc1NC(=O)Nc1ccc(CCc2nc3ccccc3n2C)cc1",
"COc1ccccc1NC(=O)Nc1nnc(SCc2cc(=O)n3ccc(C)cc3n2)s1",
"CCOc1ccccc1NC(=O)Nc1nnc(SCc2cc(=O)n3cccc(C)c3n2)s1",
"Cc1cccc(NC(=O)Nc2nnc(SCc3cc(=O)n4cc(C)ccc4n3)... | [
"89aca48d24f88d1f69c33e7a000715f140ab6a8e2a119e145263247518ed9e60",
"6a6f9494788f112fa817f1157552f9b8bda148d4521a264425140fe467d1fc8c",
"18ef48e025886d898da6f92784e3b26d1cc2c67dca6d052ba93832ee446c91e2",
"6dd2e2e60bd31da71f9d9e8073bd8e4c3f00e0de2160dd491d59f89720749bc0",
"6c0e7cf174b4dc1e8a486c1c90ddb93f9ea... | 1.620667 |
chembl:1809091 | CCn1c(CCc2ccc(NC(=O)Nc3cc(Cl)c(OC)cc3OC)cc2)nc2ccccc21 | 45501a9819025eb58634b09625497049f425a9c460cadd43131890e50418426a | [
"O=C(Nc1cccc(Cl)c1)Nc1nnc(SCc2nc3ccccc3[nH]c2=O)s1",
"Cc1ccc2nc(CSc3nnc(NC(=O)Nc4ccc(C)c(F)c4)s3)cc(=O)n2c1",
"CCn1c(CCc2ccc(NC(=O)Nc3cc(C)cc(C)c3)cc2)nc2ccccc21",
"COc1ccccc1NC(=O)Nc1nnc(SCc2cc(=O)n3cc(C)ccc3n2)s1",
"COC(=O)c1ccccc1NC(=O)Nc1nnc(SCc2cc(=O)n3cccc(C)c3n2)s1",
"CCn1c(CCc2ccc(NC(=O)Nc3cc(OC)c... | [
"19351059a4525521e7efa043e541282358e08d516356887614444cf4fa9f004d",
"164e4d555cc365e37953d03f840126f16f90423d1dc8dc8c7f86e1ba937b857e",
"6eb38d7ab552ef26f322bd8b91a2ce63fadbf81c064a502a411f096be8603437",
"f0e88c35561dc1e34b4a982a1e3866f792a8f836fca22dfb60de5012ab7a455b",
"67a3426120727e7612ef3d67d1657a32ff1... | 1.620667 |
chembl:1809091 | CCn1c(CCc2ccc(NC(=O)Nc3cc(C)ccc3OC)cc2)nc2ccccc21 | d5f163aaa54923f72cbaf80963f3dac15cf9b211b951d859b0888fcf8d7bc160 | [
"O=C(Nc1cccc(Cl)c1)Nc1nnc(SCc2nc3ccccc3[nH]c2=O)s1",
"Cc1ccc2nc(CSc3nnc(NC(=O)Nc4ccc(C)c(F)c4)s3)cc(=O)n2c1",
"CCn1c(CCc2ccc(NC(=O)Nc3cc(C)cc(C)c3)cc2)nc2ccccc21",
"COc1ccccc1NC(=O)Nc1nnc(SCc2cc(=O)n3cc(C)ccc3n2)s1",
"COC(=O)c1ccccc1NC(=O)Nc1nnc(SCc2cc(=O)n3cccc(C)c3n2)s1",
"CCn1c(CCc2ccc(NC(=O)Nc3cc(OC)c... | [
"19351059a4525521e7efa043e541282358e08d516356887614444cf4fa9f004d",
"164e4d555cc365e37953d03f840126f16f90423d1dc8dc8c7f86e1ba937b857e",
"6eb38d7ab552ef26f322bd8b91a2ce63fadbf81c064a502a411f096be8603437",
"f0e88c35561dc1e34b4a982a1e3866f792a8f836fca22dfb60de5012ab7a455b",
"67a3426120727e7612ef3d67d1657a32ff1... | 1.612 |
chembl:1809091 | CCn1c(CCc2ccc(NC(=O)Nc3cc(C)ccc3OC)cc2)nc2ccccc21 | d5f163aaa54923f72cbaf80963f3dac15cf9b211b951d859b0888fcf8d7bc160 | [
"Cc1ccc(NC(=O)Nc2ccc(CCc3nc4ccccc4n3-c3ccccc3)cc2)cc1",
"CSc1cccc(NC(=O)Nc2ccc(CCc3nc4ccccc4n3C)cc2)c1",
"Cc1ccc(NC(=O)Nc2nnc(SCc3cc(=O)n4cc(Cl)ccc4n3)s2)cc1C",
"Cc1cccn2c(=O)cc(CSc3nnc(NC(=O)Nc4ccc(F)cc4)s3)nc12",
"CCOC(=O)c1ccccc1NC(=O)Nc1nnc(SCc2cc(=O)n3ccc(C)cc3n2)s1",
"COc1cccc(NC(=O)Nc2nnc(SCc3cc(=O... | [
"fb4dd65637863cccabcc800045d1b0a59ab99d362457c86ebc82ab90b8342745",
"a5c5205650dca84e12221c34d14809d13f06a5061c2eba690f2e507b43c90b86",
"7682dd892297c9e996411bc7bedd1b197ee17db0b95542a5d0c55a9db9ae1d2e",
"d9c71f8d711b5b3ad271b41b44b3288cc005579baaf477d2e001fd12606814c4",
"3ec32263aa21e1ad527f52692e7d66b74ac... | 1.612 |
chembl:1809091 | Cc1ccn2c(=O)cc(CSc3nnc(NC(=O)Nc4ccc(C)c(Cl)c4)s3)nc2c1 | 6c48656872ce638f5ca14b7cb28cbca0294ce54dbeead8763e5ec7ada6bcb58b | [
"Cc1ccc(NC(=O)Nc2ccc(CCc3nc4ccccc4n3-c3ccccc3)cc2)cc1",
"CSc1cccc(NC(=O)Nc2ccc(CCc3nc4ccccc4n3C)cc2)c1",
"Cc1ccc(NC(=O)Nc2nnc(SCc3cc(=O)n4cc(Cl)ccc4n3)s2)cc1C",
"Cc1cccn2c(=O)cc(CSc3nnc(NC(=O)Nc4ccc(F)cc4)s3)nc12",
"CCOC(=O)c1ccccc1NC(=O)Nc1nnc(SCc2cc(=O)n3ccc(C)cc3n2)s1",
"COc1cccc(NC(=O)Nc2nnc(SCc3cc(=O... | [
"fb4dd65637863cccabcc800045d1b0a59ab99d362457c86ebc82ab90b8342745",
"a5c5205650dca84e12221c34d14809d13f06a5061c2eba690f2e507b43c90b86",
"7682dd892297c9e996411bc7bedd1b197ee17db0b95542a5d0c55a9db9ae1d2e",
"d9c71f8d711b5b3ad271b41b44b3288cc005579baaf477d2e001fd12606814c4",
"3ec32263aa21e1ad527f52692e7d66b74ac... | 1.612 |
chembl:1809091 | Cc1ccn2c(=O)cc(CSc3nnc(NC(=O)Nc4ccc(C)c(Cl)c4)s3)nc2c1 | 6c48656872ce638f5ca14b7cb28cbca0294ce54dbeead8763e5ec7ada6bcb58b | [
"Cc1cccn2c(=O)cc(CSc3nnc(NC(=O)Nc4cccc(F)c4)s3)nc12",
"Cc1ccc(NC(=O)Nc2ccc(CCc3nc4ccccc4[nH]3)cc2)cc1F",
"COc1ccccc1NC(=O)Nc1nnc(SCc2cc(=O)n3cccc(C)c3n2)s1",
"CSc1cccc(NC(=O)Nc2nnc(SCc3cc(=O)n4cc(C)ccc4n3)s2)c1",
"O=C(Nc1ccc(CCc2nc3ccccc3[nH]2)cc1)Nc1cccc(Cl)c1",
"Cc1ccc(C)c(NC(=O)Nc2nnc(SCc3cc(=O)n4cc(C)... | [
"fdb18a1dd208623c1abbd8825840604999f0b844ac2093afa878061050e11cae",
"937b85a81df9137c3f2fd57a180aa889d68b34e272d72d96ef14e9f919ff4227",
"9f08ec1d6726cc9df35dd5051a937d11f0b9ed9a465bd94ae90b20922276f203",
"b1bd3d81462787a912851a3f1f8beff3572c2e4cea12cba879758561613295a4",
"b95c23a29f9654ef50b4d7dd4e907990ea8... | 1.612 |
chembl:1815523 | CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1 | c88c3ffa8b8677fe68e47ec214b37102ad6af60028a0f7508550f00aae392dc5 | [
"Fc1ccc(/C=C/c2nc(NCCCN3CCOCC3)c3cc(Cl)ccc3n2)cc1",
"CCN(CC)CCCC(C)Nc1nc(/C=C/c2ccc(F)c(F)c2)nc2ccc(Cl)cc12",
"CCN(CC)CCCC(C)Nc1nc(/C=C/c2ccc(F)c(F)c2)nc2ccc(F)cc12",
"CCN(CC)CCCNc1nc(/C=C/c2ccc(OC)cc2)nc2cc(Cl)ccc12",
"Fc1ccc(/C=C/c2nc(N3CCC[C@H]3CN3CCCC3)c3cc(Cl)ccc3n2)cc1F",
"CCN(CC)CCCNc1nc(/C=C/c2ccc... | [
"b14df640415ee495bc574de3ae1151d16dc6bcbf032f5c13703dc9db3b2b55b1",
"8fbdcecfe0c5054da6fb02e5582a3bbf8ab3bd77aa1b0bbc352b70ba54960c74",
"2863eb6979236df6a0b759c1c1051ff6ee4c93a01c3348843bdd37545d272676",
"e725cd153ff2e7c47e615529a32a84f9f4336023b774b7529e30c1d1287720d7",
"5eac7024d81618a529fc9edf99d6b237aed... | 1.659 |
chembl:1815523 | CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1 | c88c3ffa8b8677fe68e47ec214b37102ad6af60028a0f7508550f00aae392dc5 | [
"Fc1ccc(/C=C/c2nc(N3CCC[C@@H]3CN3CCCC3)c3cc(Cl)ccc3n2)cc1F",
"Fc1ccc(/C=C/c2nc(N3CCC4(CC3)OCCO4)c3cc(Cl)ccc3n2)cc1F",
"COc1cc(/C=C/c2nc(NCCCN3CCOCC3)c3ccccc3n2)cc(OC)c1OC",
"CCN(CC)CCCNc1nc(/C=C/c2cc(OC)c(OC)c(OC)c2)nc2ccccc12",
"COc1cc2nc(/C=C/c3ccc(F)cc3)nc(NCCCN3CCOCC3)c2cc1OC",
"Fc1ccc(/C=C/c2nc(NCCCN... | [
"b07aa0a982690ccac7447a5484b4a05d8602bf5ad17d5455303bf3bd4dca7695",
"05e47be50d78a966d38bdc14179deb49f3962514e58868270b0aa69196320af7",
"b6f97a59af2d8995f04d7119e485343e6c3e975f581b20477dd91b11c9210f91",
"ca8ac14d7a460ba1af471098e27de7af638e08f8dc534e3130e49ade8872f64f",
"324d39ad42e01bcb0385f2fb634dc1cb51a... | 1.659 |
chembl:1815523 | CCN(CC)CCNc1nc(/C=C/c2ccc(C(C)C)cc2)nc2ccc(Cl)cc12 | 6efe87c90321ff74d4e29af51f0fa838e2783303adf47c3ad7ce45a983df9fc7 | [
"Fc1ccc(/C=C/c2nc(N3CCC[C@@H]3CN3CCCC3)c3cc(Cl)ccc3n2)cc1F",
"Fc1ccc(/C=C/c2nc(N3CCC4(CC3)OCCO4)c3cc(Cl)ccc3n2)cc1F",
"COc1cc(/C=C/c2nc(NCCCN3CCOCC3)c3ccccc3n2)cc(OC)c1OC",
"CCN(CC)CCCNc1nc(/C=C/c2cc(OC)c(OC)c(OC)c2)nc2ccccc12",
"COc1cc2nc(/C=C/c3ccc(F)cc3)nc(NCCCN3CCOCC3)c2cc1OC",
"Fc1ccc(/C=C/c2nc(NCCCN... | [
"b07aa0a982690ccac7447a5484b4a05d8602bf5ad17d5455303bf3bd4dca7695",
"05e47be50d78a966d38bdc14179deb49f3962514e58868270b0aa69196320af7",
"b6f97a59af2d8995f04d7119e485343e6c3e975f581b20477dd91b11c9210f91",
"ca8ac14d7a460ba1af471098e27de7af638e08f8dc534e3130e49ade8872f64f",
"324d39ad42e01bcb0385f2fb634dc1cb51a... | 1.632333 |
chembl:1815523 | CCN(CC)CCNc1nc(/C=C/c2ccc(C(C)C)cc2)nc2ccc(Cl)cc12 | 6efe87c90321ff74d4e29af51f0fa838e2783303adf47c3ad7ce45a983df9fc7 | [
"CCN(CC)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2c(Br)cc(Br)cc12",
"COc1ccc(/C=C/c2nc(NCCCN(C)C)c3ccc(Cl)cc3n2)cc1",
"CN(C)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2cc(Cl)ccc12",
"CN(C)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2cc([N+](=O)[O-])ccc12",
"CN(C)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2cc3ccccc3cc12",
"Fc1ccc(/C=C/c2nc(NCCCN3CCOCC3)c3cc(F)ccc3... | [
"440ec80dc03345235a358c692dba1c4f8f4fea0f69869d6b045e746b393934a1",
"ff9d405a3dab6fb008511dd54eedb98ae9cdb66d574609e33c9a99d4552871b6",
"b30918a53d85357fd25821fa009779b89867354838df39967c1eb1a32cc131bd",
"57ecbeed8f12042e03f4a797b4c35c2222d345fd48cd979f12de9b7233c4048f",
"6d581eec9d86aba321d3ad3c927bb408197... | 1.632333 |
chembl:1815523 | CC(C)c1ccc(/C=C/c2nc(NCCN(C)C)c3ccccc3n2)cc1 | a1bdf2e4cf35b046a557802c0a6135ef60c544fa22fc6f80607bbf4d4e865519 | [
"CCN(CC)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2c(Br)cc(Br)cc12",
"COc1ccc(/C=C/c2nc(NCCCN(C)C)c3ccc(Cl)cc3n2)cc1",
"CN(C)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2cc(Cl)ccc12",
"CN(C)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2cc([N+](=O)[O-])ccc12",
"CN(C)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2cc3ccccc3cc12",
"Fc1ccc(/C=C/c2nc(NCCCN3CCOCC3)c3cc(F)ccc3... | [
"440ec80dc03345235a358c692dba1c4f8f4fea0f69869d6b045e746b393934a1",
"ff9d405a3dab6fb008511dd54eedb98ae9cdb66d574609e33c9a99d4552871b6",
"b30918a53d85357fd25821fa009779b89867354838df39967c1eb1a32cc131bd",
"57ecbeed8f12042e03f4a797b4c35c2222d345fd48cd979f12de9b7233c4048f",
"6d581eec9d86aba321d3ad3c927bb408197... | 1.631667 |
chembl:1815523 | CC(C)c1ccc(/C=C/c2nc(NCCN(C)C)c3ccccc3n2)cc1 | a1bdf2e4cf35b046a557802c0a6135ef60c544fa22fc6f80607bbf4d4e865519 | [
"CCN(CC)CCCNc1nc(/C=C/c2ccc(F)c(F)c2)nc2cc3ccccc3cc12",
"CN(C)CCNc1nc(/C=C/c2ccc(F)cc2)nc2c(Br)cccc12",
"CCN(CC)CCCNc1nc(/C=C/c2ccc(OC)cc2)nc2cc(OC)c(OC)cc12",
"CCN(CC)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2cc(OC)c(OC)cc12",
"COc1cc2nc(/C=C/c3ccc(F)cc3)nc(NCCCN(C)C)c2cc1OC",
"CCN(CC)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2cc(... | [
"1ca5add0616e3659116d8a94870c5fe7becffbd7bbd1f9ba9cfda3545bdc2793",
"5e0a4c91fe07afa05f0a17b7a5cb0bdea11e805c76c0a23259c6e7e69993d320",
"39d611b71ab3895a09d1691c35186be7811bce005f313c3e537737c81aca5b96",
"3c3c2dd890648f8773e9bd6b1f268097f9756f2da2f09acd6cc17cf901059356",
"3f400a937cdbd23504ddc727045af193c19... | 1.631667 |
chembl:1815523 | CCN(CC)CCNc1nc(/C=C/c2ccc(C(C)C)cc2)nc2ccccc12 | a4a77e6b9182e05b18fd93b88717037f16ddf446248188918478ac58d10082be | [
"CCN(CC)CCCNc1nc(/C=C/c2ccc(F)c(F)c2)nc2cc3ccccc3cc12",
"CN(C)CCNc1nc(/C=C/c2ccc(F)cc2)nc2c(Br)cccc12",
"CCN(CC)CCCNc1nc(/C=C/c2ccc(OC)cc2)nc2cc(OC)c(OC)cc12",
"CCN(CC)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2cc(OC)c(OC)cc12",
"COc1cc2nc(/C=C/c3ccc(F)cc3)nc(NCCCN(C)C)c2cc1OC",
"CCN(CC)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2cc(... | [
"1ca5add0616e3659116d8a94870c5fe7becffbd7bbd1f9ba9cfda3545bdc2793",
"5e0a4c91fe07afa05f0a17b7a5cb0bdea11e805c76c0a23259c6e7e69993d320",
"39d611b71ab3895a09d1691c35186be7811bce005f313c3e537737c81aca5b96",
"3c3c2dd890648f8773e9bd6b1f268097f9756f2da2f09acd6cc17cf901059356",
"3f400a937cdbd23504ddc727045af193c19... | 1.631667 |
chembl:1815523 | CCN(CC)CCNc1nc(/C=C/c2ccc(C(C)C)cc2)nc2ccccc12 | a4a77e6b9182e05b18fd93b88717037f16ddf446248188918478ac58d10082be | [
"CCN(CC)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2cc([N+](=O)[O-])ccc12",
"CCN(CC)CCNc1nc(/C=C/c2ccc(Cl)cc2)nc2cc3ccccc3cc12",
"CN(C)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2c(Br)cccc12",
"CCN(CC)CCNc1nc(/C=C/c2ccc(F)cc2)nc2c(Br)cc(Br)cc12",
"CN(C)CCCNc1nc(/C=C/c2ccc(F)c(F)c2)nc2cc3ccccc3cc12",
"CN(C)CCNc1nc(/C=C/c2ccc(F)cc2)nc2c... | [
"70f2fa57386f6d9d2c510be66d7b1f43c1ec55d6d0ba75eec739db3574c5bfcb",
"02d78af6a89baccc81887e3dd81dc69aab54f208b2f57b992c46277c56dea5c5",
"d3ae2b36583ef410bd8e19d1af3b01fd051f9d242301033e39e9530a51283104",
"4e721ab938eacf163b9d11171941ced4d50b108e6fb2272fca219ed2337357a9",
"557673cbcbe90ee1d043bbacad41b0a5743... | 1.631667 |
chembl:1815523 | CN(C)CCNc1nc(/C=C/c2ccc(S(C)(=O)=O)cc2)nc2ccc(Cl)cc12 | 593d312fd850e410bfa75bb05e00b9f3e15d6219c1707769e73743595afb4225 | [
"CCN(CC)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2cc([N+](=O)[O-])ccc12",
"CCN(CC)CCNc1nc(/C=C/c2ccc(Cl)cc2)nc2cc3ccccc3cc12",
"CN(C)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2c(Br)cccc12",
"CCN(CC)CCNc1nc(/C=C/c2ccc(F)cc2)nc2c(Br)cc(Br)cc12",
"CN(C)CCCNc1nc(/C=C/c2ccc(F)c(F)c2)nc2cc3ccccc3cc12",
"CN(C)CCNc1nc(/C=C/c2ccc(F)cc2)nc2c... | [
"70f2fa57386f6d9d2c510be66d7b1f43c1ec55d6d0ba75eec739db3574c5bfcb",
"02d78af6a89baccc81887e3dd81dc69aab54f208b2f57b992c46277c56dea5c5",
"d3ae2b36583ef410bd8e19d1af3b01fd051f9d242301033e39e9530a51283104",
"4e721ab938eacf163b9d11171941ced4d50b108e6fb2272fca219ed2337357a9",
"557673cbcbe90ee1d043bbacad41b0a5743... | 1.629 |
chembl:1815523 | CN(C)CCNc1nc(/C=C/c2ccc(S(C)(=O)=O)cc2)nc2ccc(Cl)cc12 | 593d312fd850e410bfa75bb05e00b9f3e15d6219c1707769e73743595afb4225 | [
"COc1ccc(/C=C/c2nc(NCCCN3CCOCC3)c3ccc(Cl)cc3n2)cc1",
"CN(C)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2c(Br)cc(Br)cc12",
"COc1ccc(/C=C/c2nc(NCCCN3CCN(C)CC3)c3ccc(Cl)cc3n2)cc1",
"CCN(CC)CCCNc1nc(/C=C/c2ccc(OC)cc2)nc2cc([N+](=O)[O-])ccc12",
"Fc1ccc(/C=C/c2nc(NCCCN3CCOCC3)c3ccc(Cl)cc3n2)cc1",
"COc1ccc(/C=C/c2nc(NCCCN(C)C)c... | [
"f124e23ef3389cd698c63f40452750cde38a034dde332581ccd7805c69cc8fa5",
"70fd9dc8e655498188efefa67a79dece25894e2d18bdf2576123e2ce1c714356",
"9ca3b8b9946e139b7c578ac37592b0dcba09a4f7ffcb5782c4c7d672ae6e2959",
"57c0b31ee4d79abc46fef367904e5eb8b02121260175dafc81e9e5faf6ae101a",
"9f038bb30a4e669b55dd353b3e923a40815... | 1.629 |
chembl:1815523 | COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCCCC1 | dcac9a0357262aca89ad14ee1d2c310cd8cddb6b61266d37979aafcfe3de813f | [
"COc1ccc(/C=C/c2nc(NCCCN3CCOCC3)c3ccc(Cl)cc3n2)cc1",
"CN(C)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2c(Br)cc(Br)cc12",
"COc1ccc(/C=C/c2nc(NCCCN3CCN(C)CC3)c3ccc(Cl)cc3n2)cc1",
"CCN(CC)CCCNc1nc(/C=C/c2ccc(OC)cc2)nc2cc([N+](=O)[O-])ccc12",
"Fc1ccc(/C=C/c2nc(NCCCN3CCOCC3)c3ccc(Cl)cc3n2)cc1",
"COc1ccc(/C=C/c2nc(NCCCN(C)C)c... | [
"f124e23ef3389cd698c63f40452750cde38a034dde332581ccd7805c69cc8fa5",
"70fd9dc8e655498188efefa67a79dece25894e2d18bdf2576123e2ce1c714356",
"9ca3b8b9946e139b7c578ac37592b0dcba09a4f7ffcb5782c4c7d672ae6e2959",
"57c0b31ee4d79abc46fef367904e5eb8b02121260175dafc81e9e5faf6ae101a",
"9f038bb30a4e669b55dd353b3e923a40815... | 1.627333 |
chembl:1815523 | COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCCCC1 | dcac9a0357262aca89ad14ee1d2c310cd8cddb6b61266d37979aafcfe3de813f | [
"Fc1ccc(/C=C/c2nc(NCCCN3CCOCC3)c3cc(Cl)ccc3n2)cc1",
"CCN(CC)CCCC(C)Nc1nc(/C=C/c2ccc(F)c(F)c2)nc2ccc(Cl)cc12",
"CCN(CC)CCCC(C)Nc1nc(/C=C/c2ccc(F)c(F)c2)nc2ccc(F)cc12",
"CCN(CC)CCCNc1nc(/C=C/c2ccc(OC)cc2)nc2cc(Cl)ccc12",
"Fc1ccc(/C=C/c2nc(N3CCC[C@H]3CN3CCCC3)c3cc(Cl)ccc3n2)cc1F",
"CCN(CC)CCCNc1nc(/C=C/c2ccc... | [
"b14df640415ee495bc574de3ae1151d16dc6bcbf032f5c13703dc9db3b2b55b1",
"8fbdcecfe0c5054da6fb02e5582a3bbf8ab3bd77aa1b0bbc352b70ba54960c74",
"2863eb6979236df6a0b759c1c1051ff6ee4c93a01c3348843bdd37545d272676",
"e725cd153ff2e7c47e615529a32a84f9f4336023b774b7529e30c1d1287720d7",
"5eac7024d81618a529fc9edf99d6b237aed... | 1.627333 |
chembl:1815523 | CN(C)CCNc1nc(/C=C/c2ccc(S(C)(=O)=O)cc2)nc2ccccc12 | 2ffdab69346c93f88c418a101448634aab798ef3b292243eedac4f44cbd900ef | [
"Fc1ccc(/C=C/c2nc(NCCCN3CCOCC3)c3cc(Cl)ccc3n2)cc1",
"CCN(CC)CCCC(C)Nc1nc(/C=C/c2ccc(F)c(F)c2)nc2ccc(Cl)cc12",
"CCN(CC)CCCC(C)Nc1nc(/C=C/c2ccc(F)c(F)c2)nc2ccc(F)cc12",
"CCN(CC)CCCNc1nc(/C=C/c2ccc(OC)cc2)nc2cc(Cl)ccc12",
"Fc1ccc(/C=C/c2nc(N3CCC[C@H]3CN3CCCC3)c3cc(Cl)ccc3n2)cc1F",
"CCN(CC)CCCNc1nc(/C=C/c2ccc... | [
"b14df640415ee495bc574de3ae1151d16dc6bcbf032f5c13703dc9db3b2b55b1",
"8fbdcecfe0c5054da6fb02e5582a3bbf8ab3bd77aa1b0bbc352b70ba54960c74",
"2863eb6979236df6a0b759c1c1051ff6ee4c93a01c3348843bdd37545d272676",
"e725cd153ff2e7c47e615529a32a84f9f4336023b774b7529e30c1d1287720d7",
"5eac7024d81618a529fc9edf99d6b237aed... | 1.624333 |
chembl:1815523 | CN(C)CCNc1nc(/C=C/c2ccc(S(C)(=O)=O)cc2)nc2ccccc12 | 2ffdab69346c93f88c418a101448634aab798ef3b292243eedac4f44cbd900ef | [
"Fc1ccc(/C=C/c2nc(N3CCC[C@@H]3CN3CCCC3)c3cc(Cl)ccc3n2)cc1F",
"Fc1ccc(/C=C/c2nc(N3CCC4(CC3)OCCO4)c3cc(Cl)ccc3n2)cc1F",
"COc1cc(/C=C/c2nc(NCCCN3CCOCC3)c3ccccc3n2)cc(OC)c1OC",
"CCN(CC)CCCNc1nc(/C=C/c2cc(OC)c(OC)c(OC)c2)nc2ccccc12",
"COc1cc2nc(/C=C/c3ccc(F)cc3)nc(NCCCN3CCOCC3)c2cc1OC",
"Fc1ccc(/C=C/c2nc(NCCCN... | [
"b07aa0a982690ccac7447a5484b4a05d8602bf5ad17d5455303bf3bd4dca7695",
"05e47be50d78a966d38bdc14179deb49f3962514e58868270b0aa69196320af7",
"b6f97a59af2d8995f04d7119e485343e6c3e975f581b20477dd91b11c9210f91",
"ca8ac14d7a460ba1af471098e27de7af638e08f8dc534e3130e49ade8872f64f",
"324d39ad42e01bcb0385f2fb634dc1cb51a... | 1.624333 |
chembl:1815523 | CC(C)c1ccc(/C=C/c2nc(NCCCN(C)C)c3cc(F)ccc3n2)cc1 | f1f00ee2f63d3c27a9ef53a2e643d24eac8d2330cf283c7e981045ea89b7c3ba | [
"Fc1ccc(/C=C/c2nc(N3CCC[C@@H]3CN3CCCC3)c3cc(Cl)ccc3n2)cc1F",
"Fc1ccc(/C=C/c2nc(N3CCC4(CC3)OCCO4)c3cc(Cl)ccc3n2)cc1F",
"COc1cc(/C=C/c2nc(NCCCN3CCOCC3)c3ccccc3n2)cc(OC)c1OC",
"CCN(CC)CCCNc1nc(/C=C/c2cc(OC)c(OC)c(OC)c2)nc2ccccc12",
"COc1cc2nc(/C=C/c3ccc(F)cc3)nc(NCCCN3CCOCC3)c2cc1OC",
"Fc1ccc(/C=C/c2nc(NCCCN... | [
"b07aa0a982690ccac7447a5484b4a05d8602bf5ad17d5455303bf3bd4dca7695",
"05e47be50d78a966d38bdc14179deb49f3962514e58868270b0aa69196320af7",
"b6f97a59af2d8995f04d7119e485343e6c3e975f581b20477dd91b11c9210f91",
"ca8ac14d7a460ba1af471098e27de7af638e08f8dc534e3130e49ade8872f64f",
"324d39ad42e01bcb0385f2fb634dc1cb51a... | 1.624 |
chembl:1815523 | CC(C)c1ccc(/C=C/c2nc(NCCCN(C)C)c3cc(F)ccc3n2)cc1 | f1f00ee2f63d3c27a9ef53a2e643d24eac8d2330cf283c7e981045ea89b7c3ba | [
"CCN(CC)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2c(Br)cc(Br)cc12",
"COc1ccc(/C=C/c2nc(NCCCN(C)C)c3ccc(Cl)cc3n2)cc1",
"CN(C)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2cc(Cl)ccc12",
"CN(C)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2cc([N+](=O)[O-])ccc12",
"CN(C)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2cc3ccccc3cc12",
"Fc1ccc(/C=C/c2nc(NCCCN3CCOCC3)c3cc(F)ccc3... | [
"440ec80dc03345235a358c692dba1c4f8f4fea0f69869d6b045e746b393934a1",
"ff9d405a3dab6fb008511dd54eedb98ae9cdb66d574609e33c9a99d4552871b6",
"b30918a53d85357fd25821fa009779b89867354838df39967c1eb1a32cc131bd",
"57ecbeed8f12042e03f4a797b4c35c2222d345fd48cd979f12de9b7233c4048f",
"6d581eec9d86aba321d3ad3c927bb408197... | 1.624 |
chembl:1815523 | CC(C)c1ccc(/C=C/c2nc(NCCN(C)C)c3cc(Cl)ccc3n2)cc1 | a549cf3ee71b8a74349a6ab31979a75c071abb32b4a531f845597223d4345591 | [
"CCN(CC)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2c(Br)cc(Br)cc12",
"COc1ccc(/C=C/c2nc(NCCCN(C)C)c3ccc(Cl)cc3n2)cc1",
"CN(C)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2cc(Cl)ccc12",
"CN(C)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2cc([N+](=O)[O-])ccc12",
"CN(C)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2cc3ccccc3cc12",
"Fc1ccc(/C=C/c2nc(NCCCN3CCOCC3)c3cc(F)ccc3... | [
"440ec80dc03345235a358c692dba1c4f8f4fea0f69869d6b045e746b393934a1",
"ff9d405a3dab6fb008511dd54eedb98ae9cdb66d574609e33c9a99d4552871b6",
"b30918a53d85357fd25821fa009779b89867354838df39967c1eb1a32cc131bd",
"57ecbeed8f12042e03f4a797b4c35c2222d345fd48cd979f12de9b7233c4048f",
"6d581eec9d86aba321d3ad3c927bb408197... | 1.621333 |
chembl:1815523 | CC(C)c1ccc(/C=C/c2nc(NCCN(C)C)c3cc(Cl)ccc3n2)cc1 | a549cf3ee71b8a74349a6ab31979a75c071abb32b4a531f845597223d4345591 | [
"CCN(CC)CCCNc1nc(/C=C/c2ccc(F)c(F)c2)nc2cc3ccccc3cc12",
"CN(C)CCNc1nc(/C=C/c2ccc(F)cc2)nc2c(Br)cccc12",
"CCN(CC)CCCNc1nc(/C=C/c2ccc(OC)cc2)nc2cc(OC)c(OC)cc12",
"CCN(CC)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2cc(OC)c(OC)cc12",
"COc1cc2nc(/C=C/c3ccc(F)cc3)nc(NCCCN(C)C)c2cc1OC",
"CCN(CC)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2cc(... | [
"1ca5add0616e3659116d8a94870c5fe7becffbd7bbd1f9ba9cfda3545bdc2793",
"5e0a4c91fe07afa05f0a17b7a5cb0bdea11e805c76c0a23259c6e7e69993d320",
"39d611b71ab3895a09d1691c35186be7811bce005f313c3e537737c81aca5b96",
"3c3c2dd890648f8773e9bd6b1f268097f9756f2da2f09acd6cc17cf901059356",
"3f400a937cdbd23504ddc727045af193c19... | 1.621333 |
chembl:1815523 | CC(C)c1ccc(/C=C/c2nc(NCCCN(C)C)c3cc(Cl)ccc3n2)cc1 | 116c67752678066bf6fdf5f37cd539bfd68d7ca0c1254490548364bc67613d9c | [
"CCN(CC)CCCNc1nc(/C=C/c2ccc(F)c(F)c2)nc2cc3ccccc3cc12",
"CN(C)CCNc1nc(/C=C/c2ccc(F)cc2)nc2c(Br)cccc12",
"CCN(CC)CCCNc1nc(/C=C/c2ccc(OC)cc2)nc2cc(OC)c(OC)cc12",
"CCN(CC)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2cc(OC)c(OC)cc12",
"COc1cc2nc(/C=C/c3ccc(F)cc3)nc(NCCCN(C)C)c2cc1OC",
"CCN(CC)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2cc(... | [
"1ca5add0616e3659116d8a94870c5fe7becffbd7bbd1f9ba9cfda3545bdc2793",
"5e0a4c91fe07afa05f0a17b7a5cb0bdea11e805c76c0a23259c6e7e69993d320",
"39d611b71ab3895a09d1691c35186be7811bce005f313c3e537737c81aca5b96",
"3c3c2dd890648f8773e9bd6b1f268097f9756f2da2f09acd6cc17cf901059356",
"3f400a937cdbd23504ddc727045af193c19... | 1.621333 |
chembl:1815523 | CC(C)c1ccc(/C=C/c2nc(NCCCN(C)C)c3cc(Cl)ccc3n2)cc1 | 116c67752678066bf6fdf5f37cd539bfd68d7ca0c1254490548364bc67613d9c | [
"CCN(CC)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2cc([N+](=O)[O-])ccc12",
"CCN(CC)CCNc1nc(/C=C/c2ccc(Cl)cc2)nc2cc3ccccc3cc12",
"CN(C)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2c(Br)cccc12",
"CCN(CC)CCNc1nc(/C=C/c2ccc(F)cc2)nc2c(Br)cc(Br)cc12",
"CN(C)CCCNc1nc(/C=C/c2ccc(F)c(F)c2)nc2cc3ccccc3cc12",
"CN(C)CCNc1nc(/C=C/c2ccc(F)cc2)nc2c... | [
"70f2fa57386f6d9d2c510be66d7b1f43c1ec55d6d0ba75eec739db3574c5bfcb",
"02d78af6a89baccc81887e3dd81dc69aab54f208b2f57b992c46277c56dea5c5",
"d3ae2b36583ef410bd8e19d1af3b01fd051f9d242301033e39e9530a51283104",
"4e721ab938eacf163b9d11171941ced4d50b108e6fb2272fca219ed2337357a9",
"557673cbcbe90ee1d043bbacad41b0a5743... | 1.621333 |
chembl:1815523 | CCN(CC)CCNc1nc(/C=C/c2ccc(S(C)(=O)=O)cc2)nc2ccc(Cl)cc12 | c0cfb50d27c6b857116ca080dddcf67f0a64009913c4f1578cd47e3b9b43cec7 | [
"CCN(CC)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2cc([N+](=O)[O-])ccc12",
"CCN(CC)CCNc1nc(/C=C/c2ccc(Cl)cc2)nc2cc3ccccc3cc12",
"CN(C)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2c(Br)cccc12",
"CCN(CC)CCNc1nc(/C=C/c2ccc(F)cc2)nc2c(Br)cc(Br)cc12",
"CN(C)CCCNc1nc(/C=C/c2ccc(F)c(F)c2)nc2cc3ccccc3cc12",
"CN(C)CCNc1nc(/C=C/c2ccc(F)cc2)nc2c... | [
"70f2fa57386f6d9d2c510be66d7b1f43c1ec55d6d0ba75eec739db3574c5bfcb",
"02d78af6a89baccc81887e3dd81dc69aab54f208b2f57b992c46277c56dea5c5",
"d3ae2b36583ef410bd8e19d1af3b01fd051f9d242301033e39e9530a51283104",
"4e721ab938eacf163b9d11171941ced4d50b108e6fb2272fca219ed2337357a9",
"557673cbcbe90ee1d043bbacad41b0a5743... | 1.620333 |
chembl:1815523 | CCN(CC)CCNc1nc(/C=C/c2ccc(S(C)(=O)=O)cc2)nc2ccc(Cl)cc12 | c0cfb50d27c6b857116ca080dddcf67f0a64009913c4f1578cd47e3b9b43cec7 | [
"COc1ccc(/C=C/c2nc(NCCCN3CCOCC3)c3ccc(Cl)cc3n2)cc1",
"CN(C)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2c(Br)cc(Br)cc12",
"COc1ccc(/C=C/c2nc(NCCCN3CCN(C)CC3)c3ccc(Cl)cc3n2)cc1",
"CCN(CC)CCCNc1nc(/C=C/c2ccc(OC)cc2)nc2cc([N+](=O)[O-])ccc12",
"Fc1ccc(/C=C/c2nc(NCCCN3CCOCC3)c3ccc(Cl)cc3n2)cc1",
"COc1ccc(/C=C/c2nc(NCCCN(C)C)c... | [
"f124e23ef3389cd698c63f40452750cde38a034dde332581ccd7805c69cc8fa5",
"70fd9dc8e655498188efefa67a79dece25894e2d18bdf2576123e2ce1c714356",
"9ca3b8b9946e139b7c578ac37592b0dcba09a4f7ffcb5782c4c7d672ae6e2959",
"57c0b31ee4d79abc46fef367904e5eb8b02121260175dafc81e9e5faf6ae101a",
"9f038bb30a4e669b55dd353b3e923a40815... | 1.620333 |
chembl:1815523 | CSc1ccc(/C=C/c2nc(NCCN(C)C)c3ccccc3n2)cc1 | 70ad9bed0cf5fb88f0f1f6ed39fff882e3b011ed039bdce908f35f1f4e4d679d | [
"COc1ccc(/C=C/c2nc(NCCCN3CCOCC3)c3ccc(Cl)cc3n2)cc1",
"CN(C)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2c(Br)cc(Br)cc12",
"COc1ccc(/C=C/c2nc(NCCCN3CCN(C)CC3)c3ccc(Cl)cc3n2)cc1",
"CCN(CC)CCCNc1nc(/C=C/c2ccc(OC)cc2)nc2cc([N+](=O)[O-])ccc12",
"Fc1ccc(/C=C/c2nc(NCCCN3CCOCC3)c3ccc(Cl)cc3n2)cc1",
"COc1ccc(/C=C/c2nc(NCCCN(C)C)c... | [
"f124e23ef3389cd698c63f40452750cde38a034dde332581ccd7805c69cc8fa5",
"70fd9dc8e655498188efefa67a79dece25894e2d18bdf2576123e2ce1c714356",
"9ca3b8b9946e139b7c578ac37592b0dcba09a4f7ffcb5782c4c7d672ae6e2959",
"57c0b31ee4d79abc46fef367904e5eb8b02121260175dafc81e9e5faf6ae101a",
"9f038bb30a4e669b55dd353b3e923a40815... | 1.619 |
chembl:1815523 | CSc1ccc(/C=C/c2nc(NCCN(C)C)c3ccccc3n2)cc1 | 70ad9bed0cf5fb88f0f1f6ed39fff882e3b011ed039bdce908f35f1f4e4d679d | [
"Fc1ccc(/C=C/c2nc(NCCCN3CCOCC3)c3cc(Cl)ccc3n2)cc1",
"CCN(CC)CCCC(C)Nc1nc(/C=C/c2ccc(F)c(F)c2)nc2ccc(Cl)cc12",
"CCN(CC)CCCC(C)Nc1nc(/C=C/c2ccc(F)c(F)c2)nc2ccc(F)cc12",
"CCN(CC)CCCNc1nc(/C=C/c2ccc(OC)cc2)nc2cc(Cl)ccc12",
"Fc1ccc(/C=C/c2nc(N3CCC[C@H]3CN3CCCC3)c3cc(Cl)ccc3n2)cc1F",
"CCN(CC)CCCNc1nc(/C=C/c2ccc... | [
"b14df640415ee495bc574de3ae1151d16dc6bcbf032f5c13703dc9db3b2b55b1",
"8fbdcecfe0c5054da6fb02e5582a3bbf8ab3bd77aa1b0bbc352b70ba54960c74",
"2863eb6979236df6a0b759c1c1051ff6ee4c93a01c3348843bdd37545d272676",
"e725cd153ff2e7c47e615529a32a84f9f4336023b774b7529e30c1d1287720d7",
"5eac7024d81618a529fc9edf99d6b237aed... | 1.619 |
chembl:1815523 | CSc1ccc(/C=C/c2nc(NCCN(C)C)c3cc(Cl)ccc3n2)cc1 | 6d4c3b8547dd812018b262c59b4103ceba7585139ec2ef91c14c6dd5c18c3cab | [
"Fc1ccc(/C=C/c2nc(NCCCN3CCOCC3)c3cc(Cl)ccc3n2)cc1",
"CCN(CC)CCCC(C)Nc1nc(/C=C/c2ccc(F)c(F)c2)nc2ccc(Cl)cc12",
"CCN(CC)CCCC(C)Nc1nc(/C=C/c2ccc(F)c(F)c2)nc2ccc(F)cc12",
"CCN(CC)CCCNc1nc(/C=C/c2ccc(OC)cc2)nc2cc(Cl)ccc12",
"Fc1ccc(/C=C/c2nc(N3CCC[C@H]3CN3CCCC3)c3cc(Cl)ccc3n2)cc1F",
"CCN(CC)CCCNc1nc(/C=C/c2ccc... | [
"b14df640415ee495bc574de3ae1151d16dc6bcbf032f5c13703dc9db3b2b55b1",
"8fbdcecfe0c5054da6fb02e5582a3bbf8ab3bd77aa1b0bbc352b70ba54960c74",
"2863eb6979236df6a0b759c1c1051ff6ee4c93a01c3348843bdd37545d272676",
"e725cd153ff2e7c47e615529a32a84f9f4336023b774b7529e30c1d1287720d7",
"5eac7024d81618a529fc9edf99d6b237aed... | 1.615333 |
chembl:1815523 | CSc1ccc(/C=C/c2nc(NCCN(C)C)c3cc(Cl)ccc3n2)cc1 | 6d4c3b8547dd812018b262c59b4103ceba7585139ec2ef91c14c6dd5c18c3cab | [
"Fc1ccc(/C=C/c2nc(N3CCC[C@@H]3CN3CCCC3)c3cc(Cl)ccc3n2)cc1F",
"Fc1ccc(/C=C/c2nc(N3CCC4(CC3)OCCO4)c3cc(Cl)ccc3n2)cc1F",
"COc1cc(/C=C/c2nc(NCCCN3CCOCC3)c3ccccc3n2)cc(OC)c1OC",
"CCN(CC)CCCNc1nc(/C=C/c2cc(OC)c(OC)c(OC)c2)nc2ccccc12",
"COc1cc2nc(/C=C/c3ccc(F)cc3)nc(NCCCN3CCOCC3)c2cc1OC",
"Fc1ccc(/C=C/c2nc(NCCCN... | [
"b07aa0a982690ccac7447a5484b4a05d8602bf5ad17d5455303bf3bd4dca7695",
"05e47be50d78a966d38bdc14179deb49f3962514e58868270b0aa69196320af7",
"b6f97a59af2d8995f04d7119e485343e6c3e975f581b20477dd91b11c9210f91",
"ca8ac14d7a460ba1af471098e27de7af638e08f8dc534e3130e49ade8872f64f",
"324d39ad42e01bcb0385f2fb634dc1cb51a... | 1.615333 |
chembl:1815523 | CN(C)CCNc1nc(/C=C/c2ccc(F)c(F)c2)nc2ccc(Br)cc12 | cbb5f1c1b48a047f3d218b0b121783b89ee84c2ce03a46c6ed3f5e703c9298a4 | [
"Fc1ccc(/C=C/c2nc(N3CCC[C@@H]3CN3CCCC3)c3cc(Cl)ccc3n2)cc1F",
"Fc1ccc(/C=C/c2nc(N3CCC4(CC3)OCCO4)c3cc(Cl)ccc3n2)cc1F",
"COc1cc(/C=C/c2nc(NCCCN3CCOCC3)c3ccccc3n2)cc(OC)c1OC",
"CCN(CC)CCCNc1nc(/C=C/c2cc(OC)c(OC)c(OC)c2)nc2ccccc12",
"COc1cc2nc(/C=C/c3ccc(F)cc3)nc(NCCCN3CCOCC3)c2cc1OC",
"Fc1ccc(/C=C/c2nc(NCCCN... | [
"b07aa0a982690ccac7447a5484b4a05d8602bf5ad17d5455303bf3bd4dca7695",
"05e47be50d78a966d38bdc14179deb49f3962514e58868270b0aa69196320af7",
"b6f97a59af2d8995f04d7119e485343e6c3e975f581b20477dd91b11c9210f91",
"ca8ac14d7a460ba1af471098e27de7af638e08f8dc534e3130e49ade8872f64f",
"324d39ad42e01bcb0385f2fb634dc1cb51a... | 1.612667 |
chembl:1815523 | CN(C)CCNc1nc(/C=C/c2ccc(F)c(F)c2)nc2ccc(Br)cc12 | cbb5f1c1b48a047f3d218b0b121783b89ee84c2ce03a46c6ed3f5e703c9298a4 | [
"CCN(CC)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2c(Br)cc(Br)cc12",
"COc1ccc(/C=C/c2nc(NCCCN(C)C)c3ccc(Cl)cc3n2)cc1",
"CN(C)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2cc(Cl)ccc12",
"CN(C)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2cc([N+](=O)[O-])ccc12",
"CN(C)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2cc3ccccc3cc12",
"Fc1ccc(/C=C/c2nc(NCCCN3CCOCC3)c3cc(F)ccc3... | [
"440ec80dc03345235a358c692dba1c4f8f4fea0f69869d6b045e746b393934a1",
"ff9d405a3dab6fb008511dd54eedb98ae9cdb66d574609e33c9a99d4552871b6",
"b30918a53d85357fd25821fa009779b89867354838df39967c1eb1a32cc131bd",
"57ecbeed8f12042e03f4a797b4c35c2222d345fd48cd979f12de9b7233c4048f",
"6d581eec9d86aba321d3ad3c927bb408197... | 1.612667 |
chembl:1815523 | CN(C)CCNc1nc(/C=C/c2ccc(F)cc2)nc2ccccc12 | 60139faa5aae7106738e44f092e2d1487ccc18fe790eab841828d9c0537619c8 | [
"CCN(CC)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2c(Br)cc(Br)cc12",
"COc1ccc(/C=C/c2nc(NCCCN(C)C)c3ccc(Cl)cc3n2)cc1",
"CN(C)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2cc(Cl)ccc12",
"CN(C)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2cc([N+](=O)[O-])ccc12",
"CN(C)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2cc3ccccc3cc12",
"Fc1ccc(/C=C/c2nc(NCCCN3CCOCC3)c3cc(F)ccc3... | [
"440ec80dc03345235a358c692dba1c4f8f4fea0f69869d6b045e746b393934a1",
"ff9d405a3dab6fb008511dd54eedb98ae9cdb66d574609e33c9a99d4552871b6",
"b30918a53d85357fd25821fa009779b89867354838df39967c1eb1a32cc131bd",
"57ecbeed8f12042e03f4a797b4c35c2222d345fd48cd979f12de9b7233c4048f",
"6d581eec9d86aba321d3ad3c927bb408197... | 1.612333 |
chembl:1815523 | CN(C)CCNc1nc(/C=C/c2ccc(F)cc2)nc2ccccc12 | 60139faa5aae7106738e44f092e2d1487ccc18fe790eab841828d9c0537619c8 | [
"CCN(CC)CCCNc1nc(/C=C/c2ccc(F)c(F)c2)nc2cc3ccccc3cc12",
"CN(C)CCNc1nc(/C=C/c2ccc(F)cc2)nc2c(Br)cccc12",
"CCN(CC)CCCNc1nc(/C=C/c2ccc(OC)cc2)nc2cc(OC)c(OC)cc12",
"CCN(CC)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2cc(OC)c(OC)cc12",
"COc1cc2nc(/C=C/c3ccc(F)cc3)nc(NCCCN(C)C)c2cc1OC",
"CCN(CC)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2cc(... | [
"1ca5add0616e3659116d8a94870c5fe7becffbd7bbd1f9ba9cfda3545bdc2793",
"5e0a4c91fe07afa05f0a17b7a5cb0bdea11e805c76c0a23259c6e7e69993d320",
"39d611b71ab3895a09d1691c35186be7811bce005f313c3e537737c81aca5b96",
"3c3c2dd890648f8773e9bd6b1f268097f9756f2da2f09acd6cc17cf901059356",
"3f400a937cdbd23504ddc727045af193c19... | 1.612333 |
chembl:1815523 | CCN(CC)CCCNc1nc(/C=C/c2ccc(C(C)C)cc2)nc2ccc(Cl)cc12 | b958f49c7a11bd898d08c0f27812d507e22bab8ecb8ac3efce908964a77280e7 | [
"CCN(CC)CCCNc1nc(/C=C/c2ccc(F)c(F)c2)nc2cc3ccccc3cc12",
"CN(C)CCNc1nc(/C=C/c2ccc(F)cc2)nc2c(Br)cccc12",
"CCN(CC)CCCNc1nc(/C=C/c2ccc(OC)cc2)nc2cc(OC)c(OC)cc12",
"CCN(CC)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2cc(OC)c(OC)cc12",
"COc1cc2nc(/C=C/c3ccc(F)cc3)nc(NCCCN(C)C)c2cc1OC",
"CCN(CC)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2cc(... | [
"1ca5add0616e3659116d8a94870c5fe7becffbd7bbd1f9ba9cfda3545bdc2793",
"5e0a4c91fe07afa05f0a17b7a5cb0bdea11e805c76c0a23259c6e7e69993d320",
"39d611b71ab3895a09d1691c35186be7811bce005f313c3e537737c81aca5b96",
"3c3c2dd890648f8773e9bd6b1f268097f9756f2da2f09acd6cc17cf901059356",
"3f400a937cdbd23504ddc727045af193c19... | 1.611333 |
chembl:1815523 | CCN(CC)CCCNc1nc(/C=C/c2ccc(C(C)C)cc2)nc2ccc(Cl)cc12 | b958f49c7a11bd898d08c0f27812d507e22bab8ecb8ac3efce908964a77280e7 | [
"CCN(CC)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2cc([N+](=O)[O-])ccc12",
"CCN(CC)CCNc1nc(/C=C/c2ccc(Cl)cc2)nc2cc3ccccc3cc12",
"CN(C)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2c(Br)cccc12",
"CCN(CC)CCNc1nc(/C=C/c2ccc(F)cc2)nc2c(Br)cc(Br)cc12",
"CN(C)CCCNc1nc(/C=C/c2ccc(F)c(F)c2)nc2cc3ccccc3cc12",
"CN(C)CCNc1nc(/C=C/c2ccc(F)cc2)nc2c... | [
"70f2fa57386f6d9d2c510be66d7b1f43c1ec55d6d0ba75eec739db3574c5bfcb",
"02d78af6a89baccc81887e3dd81dc69aab54f208b2f57b992c46277c56dea5c5",
"d3ae2b36583ef410bd8e19d1af3b01fd051f9d242301033e39e9530a51283104",
"4e721ab938eacf163b9d11171941ced4d50b108e6fb2272fca219ed2337357a9",
"557673cbcbe90ee1d043bbacad41b0a5743... | 1.611333 |
chembl:1815523 | CN(C)CCCNc1nc(/C=C/c2ccc(S(C)(=O)=O)cc2)nc2ccc(Cl)cc12 | c9c8c1f97fce9e4317fd1bb01927e398fd66f0c027141a1a85fff1785b9b4f53 | [
"CCN(CC)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2cc([N+](=O)[O-])ccc12",
"CCN(CC)CCNc1nc(/C=C/c2ccc(Cl)cc2)nc2cc3ccccc3cc12",
"CN(C)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2c(Br)cccc12",
"CCN(CC)CCNc1nc(/C=C/c2ccc(F)cc2)nc2c(Br)cc(Br)cc12",
"CN(C)CCCNc1nc(/C=C/c2ccc(F)c(F)c2)nc2cc3ccccc3cc12",
"CN(C)CCNc1nc(/C=C/c2ccc(F)cc2)nc2c... | [
"70f2fa57386f6d9d2c510be66d7b1f43c1ec55d6d0ba75eec739db3574c5bfcb",
"02d78af6a89baccc81887e3dd81dc69aab54f208b2f57b992c46277c56dea5c5",
"d3ae2b36583ef410bd8e19d1af3b01fd051f9d242301033e39e9530a51283104",
"4e721ab938eacf163b9d11171941ced4d50b108e6fb2272fca219ed2337357a9",
"557673cbcbe90ee1d043bbacad41b0a5743... | 1.610333 |
chembl:1815523 | CN(C)CCCNc1nc(/C=C/c2ccc(S(C)(=O)=O)cc2)nc2ccc(Cl)cc12 | c9c8c1f97fce9e4317fd1bb01927e398fd66f0c027141a1a85fff1785b9b4f53 | [
"COc1ccc(/C=C/c2nc(NCCCN3CCOCC3)c3ccc(Cl)cc3n2)cc1",
"CN(C)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2c(Br)cc(Br)cc12",
"COc1ccc(/C=C/c2nc(NCCCN3CCN(C)CC3)c3ccc(Cl)cc3n2)cc1",
"CCN(CC)CCCNc1nc(/C=C/c2ccc(OC)cc2)nc2cc([N+](=O)[O-])ccc12",
"Fc1ccc(/C=C/c2nc(NCCCN3CCOCC3)c3ccc(Cl)cc3n2)cc1",
"COc1ccc(/C=C/c2nc(NCCCN(C)C)c... | [
"f124e23ef3389cd698c63f40452750cde38a034dde332581ccd7805c69cc8fa5",
"70fd9dc8e655498188efefa67a79dece25894e2d18bdf2576123e2ce1c714356",
"9ca3b8b9946e139b7c578ac37592b0dcba09a4f7ffcb5782c4c7d672ae6e2959",
"57c0b31ee4d79abc46fef367904e5eb8b02121260175dafc81e9e5faf6ae101a",
"9f038bb30a4e669b55dd353b3e923a40815... | 1.610333 |
chembl:1815523 | CN(C)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2ccc(Cl)cc12 | 3a52e8e913d5aa79ee7d6fd53c429644e1b7af5707b7d8099d8e9e6f9f8f75d3 | [
"COc1ccc(/C=C/c2nc(NCCCN3CCOCC3)c3ccc(Cl)cc3n2)cc1",
"CN(C)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2c(Br)cc(Br)cc12",
"COc1ccc(/C=C/c2nc(NCCCN3CCN(C)CC3)c3ccc(Cl)cc3n2)cc1",
"CCN(CC)CCCNc1nc(/C=C/c2ccc(OC)cc2)nc2cc([N+](=O)[O-])ccc12",
"Fc1ccc(/C=C/c2nc(NCCCN3CCOCC3)c3ccc(Cl)cc3n2)cc1",
"COc1ccc(/C=C/c2nc(NCCCN(C)C)c... | [
"f124e23ef3389cd698c63f40452750cde38a034dde332581ccd7805c69cc8fa5",
"70fd9dc8e655498188efefa67a79dece25894e2d18bdf2576123e2ce1c714356",
"9ca3b8b9946e139b7c578ac37592b0dcba09a4f7ffcb5782c4c7d672ae6e2959",
"57c0b31ee4d79abc46fef367904e5eb8b02121260175dafc81e9e5faf6ae101a",
"9f038bb30a4e669b55dd353b3e923a40815... | 1.609667 |
chembl:1815523 | CN(C)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2ccc(Cl)cc12 | 3a52e8e913d5aa79ee7d6fd53c429644e1b7af5707b7d8099d8e9e6f9f8f75d3 | [
"Fc1ccc(/C=C/c2nc(NCCCN3CCOCC3)c3cc(Cl)ccc3n2)cc1",
"CCN(CC)CCCC(C)Nc1nc(/C=C/c2ccc(F)c(F)c2)nc2ccc(Cl)cc12",
"CCN(CC)CCCC(C)Nc1nc(/C=C/c2ccc(F)c(F)c2)nc2ccc(F)cc12",
"CCN(CC)CCCNc1nc(/C=C/c2ccc(OC)cc2)nc2cc(Cl)ccc12",
"Fc1ccc(/C=C/c2nc(N3CCC[C@H]3CN3CCCC3)c3cc(Cl)ccc3n2)cc1F",
"CCN(CC)CCCNc1nc(/C=C/c2ccc... | [
"b14df640415ee495bc574de3ae1151d16dc6bcbf032f5c13703dc9db3b2b55b1",
"8fbdcecfe0c5054da6fb02e5582a3bbf8ab3bd77aa1b0bbc352b70ba54960c74",
"2863eb6979236df6a0b759c1c1051ff6ee4c93a01c3348843bdd37545d272676",
"e725cd153ff2e7c47e615529a32a84f9f4336023b774b7529e30c1d1287720d7",
"5eac7024d81618a529fc9edf99d6b237aed... | 1.609667 |
chembl:1825752 | C#CCN(C)CCCOc1ccc(Cl)cc1Cl | de13fe54af66d525e4e82cf0981fb8a3e2c40598b170782251c9706bd3a5c61a | [
"C#CCN1CCC(/C=C/c2ccc(C3CC3)cc2)CC1",
"C#CCN1CCC(CCc2cccc(F)c2)CC1",
"C#CCN1CCC(/C=C/c2ccc(F)cc2Cl)CC1",
"C#CCN1CCC(/C=C\\c2ccc(Cl)cc2)CC1",
"C#CCN1CCC(/C=C/c2ccccc2)CC1",
"C#CCN[C@@H]1CCc2ccccc21",
"C#CCN1CCC(CCc2ccccc2)CC1"
] | [
"0155258a79af7a19ee493d049980da1cac6fc00bce8a354073219191395cb7ae",
"26144696ae06ebd2502edc0a73c4e734e693819512164e1938cd7922a3ba79e3",
"88e12900366e2d2b00c38d2d5416cdc9380aa2a2a7c193b1360c13da1b859bf5",
"981fe782e5cf48d1d73c50cc2db928566ef98ea70a02a7d57375ce57838794d8",
"22b4a41aa0d07f95e11c82462e1c1add146... | 1.690667 |
chembl:1825752 | C#CCN(C)CCCOc1ccc(Cl)cc1Cl | de13fe54af66d525e4e82cf0981fb8a3e2c40598b170782251c9706bd3a5c61a | [
"C#CCN1CCC(CCc2ccc(C#N)cc2)CC1",
"C#CCN1CCC(/C=C\\c2ccc(F)cc2Cl)CC1",
"C#CCN1CCC(CCc2ccc(C(C)C)cc2)CC1",
"C#CCN1CCC(/C=C/c2ccc(C#N)cc2)CC1",
"C#CCN(C)[C@H](C)Cc1ccccc1",
"C#CCN1CCC(/C=C/c2ccccc2F)CC1",
"C#CCN1CCC(CCc2ccc(CCC)cc2)CC1"
] | [
"a7477c87cfd20078b8b27ff512a61ab9b6036b8c05ea1c854adb1952e8772144",
"a9447a38026146d84ade42fc8713f6ecca76aaec4504d04d1eeb21b9ac8d5e02",
"f7a3fd3f7f65df9c5c9d032aabbbfcd3cb3e7426747f6af1bf9a6a29d529eabb",
"5be19d08b4132cd5f53ef4c31e466a95f332bd1a13e66aeecb001d397c0102a2",
"8275f28eb513164a1e3229c699d598752bb... | 1.690667 |
chembl:1825752 | C#CCN1CCC(/C=C\c2cccc(F)c2)CC1 | d907c481a7a3af20379e58ef42c19782d4c3e7ede2028014e49078db42b6d952 | [
"C#CCN1CCC(CCc2ccc(C#N)cc2)CC1",
"C#CCN1CCC(/C=C\\c2ccc(F)cc2Cl)CC1",
"C#CCN1CCC(CCc2ccc(C(C)C)cc2)CC1",
"C#CCN1CCC(/C=C/c2ccc(C#N)cc2)CC1",
"C#CCN(C)[C@H](C)Cc1ccccc1",
"C#CCN1CCC(/C=C/c2ccccc2F)CC1",
"C#CCN1CCC(CCc2ccc(CCC)cc2)CC1"
] | [
"a7477c87cfd20078b8b27ff512a61ab9b6036b8c05ea1c854adb1952e8772144",
"a9447a38026146d84ade42fc8713f6ecca76aaec4504d04d1eeb21b9ac8d5e02",
"f7a3fd3f7f65df9c5c9d032aabbbfcd3cb3e7426747f6af1bf9a6a29d529eabb",
"5be19d08b4132cd5f53ef4c31e466a95f332bd1a13e66aeecb001d397c0102a2",
"8275f28eb513164a1e3229c699d598752bb... | 1.647333 |
chembl:1825752 | C#CCN1CCC(/C=C\c2cccc(F)c2)CC1 | d907c481a7a3af20379e58ef42c19782d4c3e7ede2028014e49078db42b6d952 | [
"C#CCN1CCC(/C=C/c2ccc(C(C)C)cc2)CC1",
"C#CCN1CCC(/C=C/c2ccc(F)cc2)CC1",
"C#CCN1CCC(/C=C/c2ccc(C3CC3)cc2)CC1",
"C#CCN1CCC(CCc2cccc(F)c2)CC1",
"C#CCN1CCC(/C=C/c2ccc(F)cc2Cl)CC1",
"C#CCN1CCC(/C=C\\c2ccc(Cl)cc2)CC1",
"C#CCN1CCC(/C=C/c2ccccc2)CC1"
] | [
"ec93c7a57cad43a8755b9b390d3b6806e7ad9ea6ad7a4c99bb3bf6b4012054a2",
"3a84c89ab22bf82e1c8d746d0b7786b56cb41da3fc3a813a6394fee2f9c850b6",
"0155258a79af7a19ee493d049980da1cac6fc00bce8a354073219191395cb7ae",
"26144696ae06ebd2502edc0a73c4e734e693819512164e1938cd7922a3ba79e3",
"88e12900366e2d2b00c38d2d5416cdc9380... | 1.647333 |
chembl:1825752 | C#CCN1CCC(/C=C\c2ccccc2)CC1 | e252c256e60e8254f0c5eee201e7a18951fdf3dedb4e85807d8d7f7112c6f721 | [
"C#CCN1CCC(/C=C/c2ccc(C(C)C)cc2)CC1",
"C#CCN1CCC(/C=C/c2ccc(F)cc2)CC1",
"C#CCN1CCC(/C=C/c2ccc(C3CC3)cc2)CC1",
"C#CCN1CCC(CCc2cccc(F)c2)CC1",
"C#CCN1CCC(/C=C/c2ccc(F)cc2Cl)CC1",
"C#CCN1CCC(/C=C\\c2ccc(Cl)cc2)CC1",
"C#CCN1CCC(/C=C/c2ccccc2)CC1"
] | [
"ec93c7a57cad43a8755b9b390d3b6806e7ad9ea6ad7a4c99bb3bf6b4012054a2",
"3a84c89ab22bf82e1c8d746d0b7786b56cb41da3fc3a813a6394fee2f9c850b6",
"0155258a79af7a19ee493d049980da1cac6fc00bce8a354073219191395cb7ae",
"26144696ae06ebd2502edc0a73c4e734e693819512164e1938cd7922a3ba79e3",
"88e12900366e2d2b00c38d2d5416cdc9380... | 1.634 |
chembl:1825752 | C#CCN1CCC(/C=C\c2ccccc2)CC1 | e252c256e60e8254f0c5eee201e7a18951fdf3dedb4e85807d8d7f7112c6f721 | [
"C#CCN[C@@H]1CCc2ccccc21",
"C#CCN1CCC(CCc2ccccc2)CC1",
"C#CCN1CCC(CCc2ccc(C#N)cc2)CC1",
"C#CCN1CCC(/C=C\\c2ccc(F)cc2Cl)CC1",
"C#CCN1CCC(CCc2ccc(C(C)C)cc2)CC1",
"C#CCN1CCC(/C=C/c2ccc(C#N)cc2)CC1",
"C#CCN(C)[C@H](C)Cc1ccccc1"
] | [
"c24f741e87091fc44a065cdbbd824fae1f1a8906be7a58170197e8356e7078b1",
"2688e76ae81cb40e0fdfeed455a2267e10977f1c37fabd96cab07ca3ca5fca3e",
"a7477c87cfd20078b8b27ff512a61ab9b6036b8c05ea1c854adb1952e8772144",
"a9447a38026146d84ade42fc8713f6ecca76aaec4504d04d1eeb21b9ac8d5e02",
"f7a3fd3f7f65df9c5c9d032aabbbfcd3cb3... | 1.634 |
chembl:1825752 | C#CCN1CCC(/C=C\c2ccc(F)cc2)CC1 | 1214f8472d3f4f69db80c7b5a4199419696be7efecf2edc4d3b731dfc9d789a9 | [
"C#CCN[C@@H]1CCc2ccccc21",
"C#CCN1CCC(CCc2ccccc2)CC1",
"C#CCN1CCC(CCc2ccc(C#N)cc2)CC1",
"C#CCN1CCC(/C=C\\c2ccc(F)cc2Cl)CC1",
"C#CCN1CCC(CCc2ccc(C(C)C)cc2)CC1",
"C#CCN1CCC(/C=C/c2ccc(C#N)cc2)CC1",
"C#CCN(C)[C@H](C)Cc1ccccc1"
] | [
"c24f741e87091fc44a065cdbbd824fae1f1a8906be7a58170197e8356e7078b1",
"2688e76ae81cb40e0fdfeed455a2267e10977f1c37fabd96cab07ca3ca5fca3e",
"a7477c87cfd20078b8b27ff512a61ab9b6036b8c05ea1c854adb1952e8772144",
"a9447a38026146d84ade42fc8713f6ecca76aaec4504d04d1eeb21b9ac8d5e02",
"f7a3fd3f7f65df9c5c9d032aabbbfcd3cb3... | 1.613 |
chembl:1825752 | C#CCN1CCC(/C=C\c2ccc(F)cc2)CC1 | 1214f8472d3f4f69db80c7b5a4199419696be7efecf2edc4d3b731dfc9d789a9 | [
"C#CCN1CCC(/C=C/c2ccccc2F)CC1",
"C#CCN1CCC(CCc2ccc(CCC)cc2)CC1",
"C#CCN1CCC(/C=C/c2ccc(C(C)C)cc2)CC1",
"C#CCN1CCC(/C=C/c2ccc(F)cc2)CC1",
"C#CCN1CCC(/C=C/c2ccc(C3CC3)cc2)CC1",
"C#CCN1CCC(CCc2cccc(F)c2)CC1",
"C#CCN1CCC(/C=C/c2ccc(F)cc2Cl)CC1"
] | [
"2f77dd8f826cb7a3cba86b6a8e939b304a518c30d9805ce931653f75b9689d28",
"3cd9475204b147be48ac161d55230abeea2bb7df623c00e386e8989b6c1a3751",
"ec93c7a57cad43a8755b9b390d3b6806e7ad9ea6ad7a4c99bb3bf6b4012054a2",
"3a84c89ab22bf82e1c8d746d0b7786b56cb41da3fc3a813a6394fee2f9c850b6",
"0155258a79af7a19ee493d049980da1cac6... | 1.613 |
chembl:1825752 | C#CCN1CCC(/C=C\c2cccc(C(F)(F)F)c2)CC1 | 15f4a67768531940966f1f38aba42612f3f5ea77b003b4b9a7f3c9ededfeb6d9 | [
"C#CCN1CCC(/C=C/c2ccccc2F)CC1",
"C#CCN1CCC(CCc2ccc(CCC)cc2)CC1",
"C#CCN1CCC(/C=C/c2ccc(C(C)C)cc2)CC1",
"C#CCN1CCC(/C=C/c2ccc(F)cc2)CC1",
"C#CCN1CCC(/C=C/c2ccc(C3CC3)cc2)CC1",
"C#CCN1CCC(CCc2cccc(F)c2)CC1",
"C#CCN1CCC(/C=C/c2ccc(F)cc2Cl)CC1"
] | [
"2f77dd8f826cb7a3cba86b6a8e939b304a518c30d9805ce931653f75b9689d28",
"3cd9475204b147be48ac161d55230abeea2bb7df623c00e386e8989b6c1a3751",
"ec93c7a57cad43a8755b9b390d3b6806e7ad9ea6ad7a4c99bb3bf6b4012054a2",
"3a84c89ab22bf82e1c8d746d0b7786b56cb41da3fc3a813a6394fee2f9c850b6",
"0155258a79af7a19ee493d049980da1cac6... | 1.610667 |
chembl:1825752 | C#CCN1CCC(/C=C\c2cccc(C(F)(F)F)c2)CC1 | 15f4a67768531940966f1f38aba42612f3f5ea77b003b4b9a7f3c9ededfeb6d9 | [
"C#CCN1CCC(/C=C\\c2ccc(Cl)cc2)CC1",
"C#CCN1CCC(/C=C/c2ccccc2)CC1",
"C#CCN[C@@H]1CCc2ccccc21",
"C#CCN1CCC(CCc2ccccc2)CC1",
"C#CCN1CCC(CCc2ccc(C#N)cc2)CC1",
"C#CCN1CCC(/C=C\\c2ccc(F)cc2Cl)CC1",
"C#CCN1CCC(CCc2ccc(C(C)C)cc2)CC1"
] | [
"981fe782e5cf48d1d73c50cc2db928566ef98ea70a02a7d57375ce57838794d8",
"22b4a41aa0d07f95e11c82462e1c1add14656d9e5a5281eb56b379788e7c413c",
"c24f741e87091fc44a065cdbbd824fae1f1a8906be7a58170197e8356e7078b1",
"2688e76ae81cb40e0fdfeed455a2267e10977f1c37fabd96cab07ca3ca5fca3e",
"a7477c87cfd20078b8b27ff512a61ab9b60... | 1.610667 |
chembl:1830230 | Nc1ncnc2c1c(-c1cccs1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | d9720f13145e4fe320540b3c4d2be831c959415c8cbafcb8b455b9e08b68aed9 | [
"OC[C@H]1O[C@@H](n2c3ccoc3c3c(-c4ccoc4)ncnc32)[C@H](O)[C@@H]1O",
"OC[C@H]1O[C@@H](n2c3ccoc3c3c(-c4cc5ccccc5o4)ncnc32)[C@H](O)[C@@H]1O",
"Cn1ccc2c3c(-c4cc5ccccc5o4)ncnc3n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c21",
"Cn1ccc2c1c1c(-c3cc4ccccc4o3)ncnc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"CSc1ncnc2c1c1ccn(C)c1n2[C... | [
"9d3f9c8e1406e67cd68d77aab558ad3c7a29c0e7f228d641535dfb6cea7b1ab3",
"945d04574fe5232204270b5bfab83a504e6f10e9bbc44a135b6f62f89bf4b954",
"7590c506e0873248f16da93a184a118b9766ae90b96289cb604b494b92cff041",
"84d212502e2c1473bb84fa77959db46024e58f0352eb1957bcf6b39043b92ad4",
"a748c25f32418e0f652ad6cee91f52d3ec4... | 1.598333 |
chembl:1830230 | Nc1ncnc2c1c(-c1cccs1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | d9720f13145e4fe320540b3c4d2be831c959415c8cbafcb8b455b9e08b68aed9 | [
"Cn1ccc2c1c1c(N)ncnc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"Cn1ccc2c3c(-c4ccoc4)ncnc3n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c21",
"Cc1ncnc2c1c1ccn(C)c1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"Cn1ccc2c3c(N)ncnc3n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c21",
"CN(C)c1ncnc2c1c1ccn(C)c1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O"... | [
"48da7730d3754673f3dfd17973e5e7ed82fe0ade7daad4fbabdbb9d1d6af4730",
"250b26a3216c5566204802e747179029b4514429faccfad8af60052c1c13b3d7",
"4084769733f2345bca7fb07ac4ed1934902f65a72dd63744e53ed9ca8d8a83ef",
"5bd0e72d842bc8d1d5c2052b28b06ff5395236ffbeacc3acd3ec5b9155ed7353",
"415f14db41f2981fb3ea8c06784a29feebd... | 1.598333 |
chembl:1830230 | Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1 | 58c5bb60af5aa9013889b9d2ade6013f31d881aa7791831fde1f8782166189f2 | [
"Cn1ccc2c1c1c(N)ncnc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"Cn1ccc2c3c(-c4ccoc4)ncnc3n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c21",
"Cc1ncnc2c1c1ccn(C)c1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"Cn1ccc2c3c(N)ncnc3n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c21",
"CN(C)c1ncnc2c1c1ccn(C)c1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O"... | [
"48da7730d3754673f3dfd17973e5e7ed82fe0ade7daad4fbabdbb9d1d6af4730",
"250b26a3216c5566204802e747179029b4514429faccfad8af60052c1c13b3d7",
"4084769733f2345bca7fb07ac4ed1934902f65a72dd63744e53ed9ca8d8a83ef",
"5bd0e72d842bc8d1d5c2052b28b06ff5395236ffbeacc3acd3ec5b9155ed7353",
"415f14db41f2981fb3ea8c06784a29feebd... | 1.592333 |
chembl:1830230 | Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1 | 58c5bb60af5aa9013889b9d2ade6013f31d881aa7791831fde1f8782166189f2 | [
"CN(C)c1ncnc2c1c1c(ccn1C)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"CN(C)c1ncnc2c1c1occc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"Cn1ccc2c1c1c(-c3ccco3)ncnc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"OC[C@H]1O[C@@H](n2c3ccoc3c3c(-c4ccoc4)ncnc32)[C@H](O)[C@@H]1O",
"OC[C@H]1O[C@@H](n2c3ccoc3c3c(-c4cc5ccccc5o4)ncnc32)[C... | [
"95cef441b1054a67df822f507ab94dbf62d600e6ded2905b7c87a20b241d58a5",
"c8bc90a7d693d0007bff9dff2e1e61c5cfee6b2ecfe4515f952a555c1a696476",
"60b464cd097fadbec2df171887bff457ec4ebe09a846ff0808fecba6c4672d70",
"9d3f9c8e1406e67cd68d77aab558ad3c7a29c0e7f228d641535dfb6cea7b1ab3",
"945d04574fe5232204270b5bfab83a504e6... | 1.592333 |
chembl:1830230 | Cn1ccc2c1c1c(Cl)ncnc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | d2e318f5a0bd71b0ed0580a6293e900cc2e734eeb545f69acffdfbfc6fce5481 | [
"CN(C)c1ncnc2c1c1c(ccn1C)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"CN(C)c1ncnc2c1c1occc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"Cn1ccc2c1c1c(-c3ccco3)ncnc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"OC[C@H]1O[C@@H](n2c3ccoc3c3c(-c4ccoc4)ncnc32)[C@H](O)[C@@H]1O",
"OC[C@H]1O[C@@H](n2c3ccoc3c3c(-c4cc5ccccc5o4)ncnc32)[C... | [
"95cef441b1054a67df822f507ab94dbf62d600e6ded2905b7c87a20b241d58a5",
"c8bc90a7d693d0007bff9dff2e1e61c5cfee6b2ecfe4515f952a555c1a696476",
"60b464cd097fadbec2df171887bff457ec4ebe09a846ff0808fecba6c4672d70",
"9d3f9c8e1406e67cd68d77aab558ad3c7a29c0e7f228d641535dfb6cea7b1ab3",
"945d04574fe5232204270b5bfab83a504e6... | 1.567333 |
chembl:1830230 | Cn1ccc2c1c1c(Cl)ncnc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | d2e318f5a0bd71b0ed0580a6293e900cc2e734eeb545f69acffdfbfc6fce5481 | [
"CSc1ncnc2c1c1ccn(C)c1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"Nc1ncnc2c1c1occc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"Cn1ccc2c3c(Cl)ncnc3n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c21",
"Cn1ccc2c1c1c(N)ncnc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"Cn1ccc2c3c(-c4ccoc4)ncnc3n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c21",
"... | [
"a748c25f32418e0f652ad6cee91f52d3ec461efe0469b4ed1da0ce3c5d580f35",
"aa0edd8bbe4d9fd94dd602848edea37410f7e9c664379244660dad9e8cac5e4a",
"3c4b48255d7884d8e221379277f35213bd9888406b0ffe8bcd68a64c2fa18b59",
"48da7730d3754673f3dfd17973e5e7ed82fe0ade7daad4fbabdbb9d1d6af4730",
"250b26a3216c5566204802e747179029b45... | 1.567333 |
chembl:1830230 | CSc1ncnc2c1c1occc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 8db43450c94d8b8da7e96ad6424ff6a015ea5262787a056b6b3f0198deee95d1 | [
"CSc1ncnc2c1c1ccn(C)c1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"Nc1ncnc2c1c1occc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"Cn1ccc2c3c(Cl)ncnc3n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c21",
"Cn1ccc2c1c1c(N)ncnc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"Cn1ccc2c3c(-c4ccoc4)ncnc3n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c21",
"... | [
"a748c25f32418e0f652ad6cee91f52d3ec461efe0469b4ed1da0ce3c5d580f35",
"aa0edd8bbe4d9fd94dd602848edea37410f7e9c664379244660dad9e8cac5e4a",
"3c4b48255d7884d8e221379277f35213bd9888406b0ffe8bcd68a64c2fa18b59",
"48da7730d3754673f3dfd17973e5e7ed82fe0ade7daad4fbabdbb9d1d6af4730",
"250b26a3216c5566204802e747179029b45... | 1.563667 |
chembl:1830230 | CSc1ncnc2c1c1occc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 8db43450c94d8b8da7e96ad6424ff6a015ea5262787a056b6b3f0198deee95d1 | [
"CN(C)c1ncnc2c1c1ccn(C)c1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"OC[C@H]1O[C@@H](n2c3ccoc3c3c(-c4ccco4)ncnc32)[C@H](O)[C@@H]1O",
"COc1ncnc2c1c1ccn(C)c1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"CN(C)c1ncnc2c1c1c(ccn1C)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"CN(C)c1ncnc2c1c1occc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O... | [
"415f14db41f2981fb3ea8c06784a29feebd6e6bae8b06878cebe77115eb6153f",
"50a5fb9ec07da72add12f5eae08b767a4cc604f662ae49252273113098ef33ea",
"3dc03c7ca08bece916a4fad3a68dae0f5ebda9bd8720523b462e0ebd62caa541",
"95cef441b1054a67df822f507ab94dbf62d600e6ded2905b7c87a20b241d58a5",
"c8bc90a7d693d0007bff9dff2e1e61c5cfe... | 1.563667 |
chembl:1830230 | COc1ncnc2c1c1occc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 51cdc15a14025f7df2d7fd45ad1141d193aba1f67b15fba76b04e20a2a27df9a | [
"CN(C)c1ncnc2c1c1ccn(C)c1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"OC[C@H]1O[C@@H](n2c3ccoc3c3c(-c4ccco4)ncnc32)[C@H](O)[C@@H]1O",
"COc1ncnc2c1c1ccn(C)c1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"CN(C)c1ncnc2c1c1c(ccn1C)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"CN(C)c1ncnc2c1c1occc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O... | [
"415f14db41f2981fb3ea8c06784a29feebd6e6bae8b06878cebe77115eb6153f",
"50a5fb9ec07da72add12f5eae08b767a4cc604f662ae49252273113098ef33ea",
"3dc03c7ca08bece916a4fad3a68dae0f5ebda9bd8720523b462e0ebd62caa541",
"95cef441b1054a67df822f507ab94dbf62d600e6ded2905b7c87a20b241d58a5",
"c8bc90a7d693d0007bff9dff2e1e61c5cfe... | 1.56 |
chembl:1830230 | COc1ncnc2c1c1occc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 51cdc15a14025f7df2d7fd45ad1141d193aba1f67b15fba76b04e20a2a27df9a | [
"OC[C@H]1O[C@@H](n2c3ccoc3c3c(-c4cc5ccccc5o4)ncnc32)[C@H](O)[C@@H]1O",
"Cn1ccc2c3c(-c4cc5ccccc5o4)ncnc3n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c21",
"Cn1ccc2c1c1c(-c3cc4ccccc4o3)ncnc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"CSc1ncnc2c1c1ccn(C)c1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"Nc1ncnc2c1c1occc1n2[C@@H]1O[C@... | [
"945d04574fe5232204270b5bfab83a504e6f10e9bbc44a135b6f62f89bf4b954",
"7590c506e0873248f16da93a184a118b9766ae90b96289cb604b494b92cff041",
"84d212502e2c1473bb84fa77959db46024e58f0352eb1957bcf6b39043b92ad4",
"a748c25f32418e0f652ad6cee91f52d3ec461efe0469b4ed1da0ce3c5d580f35",
"aa0edd8bbe4d9fd94dd602848edea37410f... | 1.56 |
chembl:1830230 | CSc1ncnc2c1c1c(ccn1C)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 12d3ed4860ffd64a6f0b035a8ca441c3229f62f684b1cfb268d57209aec5e7d6 | [
"OC[C@H]1O[C@@H](n2c3ccoc3c3c(-c4cc5ccccc5o4)ncnc32)[C@H](O)[C@@H]1O",
"Cn1ccc2c3c(-c4cc5ccccc5o4)ncnc3n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c21",
"Cn1ccc2c1c1c(-c3cc4ccccc4o3)ncnc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"CSc1ncnc2c1c1ccn(C)c1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"Nc1ncnc2c1c1occc1n2[C@@H]1O[C@... | [
"945d04574fe5232204270b5bfab83a504e6f10e9bbc44a135b6f62f89bf4b954",
"7590c506e0873248f16da93a184a118b9766ae90b96289cb604b494b92cff041",
"84d212502e2c1473bb84fa77959db46024e58f0352eb1957bcf6b39043b92ad4",
"a748c25f32418e0f652ad6cee91f52d3ec461efe0469b4ed1da0ce3c5d580f35",
"aa0edd8bbe4d9fd94dd602848edea37410f... | 1.559 |
chembl:1830230 | CSc1ncnc2c1c1c(ccn1C)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 12d3ed4860ffd64a6f0b035a8ca441c3229f62f684b1cfb268d57209aec5e7d6 | [
"Cn1ccc2c3c(-c4ccoc4)ncnc3n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c21",
"Cc1ncnc2c1c1ccn(C)c1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"Cn1ccc2c3c(N)ncnc3n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c21",
"CN(C)c1ncnc2c1c1ccn(C)c1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"OC[C@H]1O[C@@H](n2c3ccoc3c3c(-c4ccco4)ncnc32)[C@H](O)[C@... | [
"250b26a3216c5566204802e747179029b4514429faccfad8af60052c1c13b3d7",
"4084769733f2345bca7fb07ac4ed1934902f65a72dd63744e53ed9ca8d8a83ef",
"5bd0e72d842bc8d1d5c2052b28b06ff5395236ffbeacc3acd3ec5b9155ed7353",
"415f14db41f2981fb3ea8c06784a29feebd6e6bae8b06878cebe77115eb6153f",
"50a5fb9ec07da72add12f5eae08b767a4cc... | 1.559 |
chembl:1830230 | Cc1ncnc2c1c1c(ccn1C)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 4658ef9d87c659b5731e37de45503c6f62c868f522864c53013bce29af2e1386 | [
"Cn1ccc2c3c(-c4ccoc4)ncnc3n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c21",
"Cc1ncnc2c1c1ccn(C)c1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"Cn1ccc2c3c(N)ncnc3n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c21",
"CN(C)c1ncnc2c1c1ccn(C)c1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"OC[C@H]1O[C@@H](n2c3ccoc3c3c(-c4ccco4)ncnc32)[C@H](O)[C@... | [
"250b26a3216c5566204802e747179029b4514429faccfad8af60052c1c13b3d7",
"4084769733f2345bca7fb07ac4ed1934902f65a72dd63744e53ed9ca8d8a83ef",
"5bd0e72d842bc8d1d5c2052b28b06ff5395236ffbeacc3acd3ec5b9155ed7353",
"415f14db41f2981fb3ea8c06784a29feebd6e6bae8b06878cebe77115eb6153f",
"50a5fb9ec07da72add12f5eae08b767a4cc... | 1.557667 |
chembl:1830230 | Cc1ncnc2c1c1c(ccn1C)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 4658ef9d87c659b5731e37de45503c6f62c868f522864c53013bce29af2e1386 | [
"CN(C)c1ncnc2c1c1occc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"Cn1ccc2c1c1c(-c3ccco3)ncnc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"OC[C@H]1O[C@@H](n2c3ccoc3c3c(-c4ccoc4)ncnc32)[C@H](O)[C@@H]1O",
"OC[C@H]1O[C@@H](n2c3ccoc3c3c(-c4cc5ccccc5o4)ncnc32)[C@H](O)[C@@H]1O",
"Cn1ccc2c3c(-c4cc5ccccc5o4)ncnc3n([C@@H]3O[C@H... | [
"c8bc90a7d693d0007bff9dff2e1e61c5cfee6b2ecfe4515f952a555c1a696476",
"60b464cd097fadbec2df171887bff457ec4ebe09a846ff0808fecba6c4672d70",
"9d3f9c8e1406e67cd68d77aab558ad3c7a29c0e7f228d641535dfb6cea7b1ab3",
"945d04574fe5232204270b5bfab83a504e6f10e9bbc44a135b6f62f89bf4b954",
"7590c506e0873248f16da93a184a118b976... | 1.557667 |
chembl:1830230 | COc1ncnc2c1c1c(ccn1C)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 9cee2b61673108c3dae476f3f428057918497199f2c229bf1918086821052284 | [
"CN(C)c1ncnc2c1c1occc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"Cn1ccc2c1c1c(-c3ccco3)ncnc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"OC[C@H]1O[C@@H](n2c3ccoc3c3c(-c4ccoc4)ncnc32)[C@H](O)[C@@H]1O",
"OC[C@H]1O[C@@H](n2c3ccoc3c3c(-c4cc5ccccc5o4)ncnc32)[C@H](O)[C@@H]1O",
"Cn1ccc2c3c(-c4cc5ccccc5o4)ncnc3n([C@@H]3O[C@H... | [
"c8bc90a7d693d0007bff9dff2e1e61c5cfee6b2ecfe4515f952a555c1a696476",
"60b464cd097fadbec2df171887bff457ec4ebe09a846ff0808fecba6c4672d70",
"9d3f9c8e1406e67cd68d77aab558ad3c7a29c0e7f228d641535dfb6cea7b1ab3",
"945d04574fe5232204270b5bfab83a504e6f10e9bbc44a135b6f62f89bf4b954",
"7590c506e0873248f16da93a184a118b976... | 1.556333 |
chembl:1830230 | COc1ncnc2c1c1c(ccn1C)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 9cee2b61673108c3dae476f3f428057918497199f2c229bf1918086821052284 | [
"Nc1ncnc2c1c1occc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"Cn1ccc2c3c(Cl)ncnc3n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c21",
"Cn1ccc2c1c1c(N)ncnc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"Cn1ccc2c3c(-c4ccoc4)ncnc3n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c21",
"Cc1ncnc2c1c1ccn(C)c1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"C... | [
"aa0edd8bbe4d9fd94dd602848edea37410f7e9c664379244660dad9e8cac5e4a",
"3c4b48255d7884d8e221379277f35213bd9888406b0ffe8bcd68a64c2fa18b59",
"48da7730d3754673f3dfd17973e5e7ed82fe0ade7daad4fbabdbb9d1d6af4730",
"250b26a3216c5566204802e747179029b4514429faccfad8af60052c1c13b3d7",
"4084769733f2345bca7fb07ac4ed1934902... | 1.556333 |
chembl:1830230 | Cc1ncnc2c1c1occc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 2341a47459a5d811e68615a9d8a12a8ced750e30504d118b5bac21797ead859d | [
"Nc1ncnc2c1c1occc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"Cn1ccc2c3c(Cl)ncnc3n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c21",
"Cn1ccc2c1c1c(N)ncnc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"Cn1ccc2c3c(-c4ccoc4)ncnc3n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c21",
"Cc1ncnc2c1c1ccn(C)c1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"C... | [
"aa0edd8bbe4d9fd94dd602848edea37410f7e9c664379244660dad9e8cac5e4a",
"3c4b48255d7884d8e221379277f35213bd9888406b0ffe8bcd68a64c2fa18b59",
"48da7730d3754673f3dfd17973e5e7ed82fe0ade7daad4fbabdbb9d1d6af4730",
"250b26a3216c5566204802e747179029b4514429faccfad8af60052c1c13b3d7",
"4084769733f2345bca7fb07ac4ed1934902... | 1.553333 |
chembl:1830230 | Cc1ncnc2c1c1occc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 2341a47459a5d811e68615a9d8a12a8ced750e30504d118b5bac21797ead859d | [
"OC[C@H]1O[C@@H](n2c3ccoc3c3c(-c4ccco4)ncnc32)[C@H](O)[C@@H]1O",
"COc1ncnc2c1c1ccn(C)c1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"CN(C)c1ncnc2c1c1c(ccn1C)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"CN(C)c1ncnc2c1c1occc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"Cn1ccc2c1c1c(-c3ccco3)ncnc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H... | [
"50a5fb9ec07da72add12f5eae08b767a4cc604f662ae49252273113098ef33ea",
"3dc03c7ca08bece916a4fad3a68dae0f5ebda9bd8720523b462e0ebd62caa541",
"95cef441b1054a67df822f507ab94dbf62d600e6ded2905b7c87a20b241d58a5",
"c8bc90a7d693d0007bff9dff2e1e61c5cfee6b2ecfe4515f952a555c1a696476",
"60b464cd097fadbec2df171887bff457ec4... | 1.553333 |
chembl:1834332 | CCn1c2c(c(=O)n(Cc3ccccc3)c1=O)CN(Cc1cccc(Cl)c1)CC2 | c8884121519006647232fc95768543043cb0a17f5622f63233ed6382e3bb8367 | [
"CCn1c2c(c(=O)n(Cc3ccc(F)cc3)c1=O)CN(Cc1cccc(Br)c1)CC2",
"CCn1c2c(c(=O)n(Cc3ccccc3)c1=O)CN(C)CC2",
"CCn1c2c(c(=O)n(Cc3ccc(Br)cc3)c1=O)CN(Cc1cccc(Cl)c1)CC2",
"CCn1c2c(c(=O)n(Cc3ccccc3)c1=O)CN(Cc1ccccc1Cl)CC2",
"CCn1c2c(c(=O)n(Cc3ccccc3)c1=O)CN(Cc1ccccc1Br)CC2",
"CC(C)n1c2c(c(=O)n(Cc3ccccc3)c1=O)CN(Cc1ccccc... | [
"03fe2ed9993697ffbc3ac1de74a40db2d5a1a13ed323e4a1f8f282a763f0ac1d",
"57898efeb46b58da0a649bc2e650aacc543a5d9a1a07437ae30cf47a1ec251f2",
"443875e6ea557e4b03c3c478c412d104045f6cec78c6ef16b22e0860159c46c6",
"357e539e4ff35ef82a5cd6e631de52cec9d444b822ee1d5cda6d8c1eed5be6e3",
"fd09ee8f65e0e3ce7ecb7843d8462821901... | 1.559 |
chembl:1834332 | CCn1c2c(c(=O)n(Cc3ccccc3)c1=O)CN(Cc1cccc(Cl)c1)CC2 | c8884121519006647232fc95768543043cb0a17f5622f63233ed6382e3bb8367 | [
"CCn1c2c(c(=O)n(Cc3ccc(F)cc3)c1=O)CN(Cc1cccc(Cl)c1)CC2",
"CCn1c2c(c(=O)n(Cc3ccc(F)cc3)c1=O)CN(Cc1cccc(F)c1)CC2",
"CCn1c2c(c(=O)n(Cc3ccc(Cl)cc3)c1=O)CN(Cc1cccc(Br)c1)CC2",
"CCn1c2c(c(=O)n(Cc3ccc(Br)cc3)c1=O)CN(Cc1cccc(Br)c1)CC2",
"CCn1c2c(c(=O)n(Cc3ccc(Cl)cc3)c1=O)CN(Cc1cccc(Cl)c1)CC2",
"CCn1c2c(c(=O)n(CC3... | [
"583835f55703cedfe23f49f2facac1a6c0f62db2c44bb8a0421f5eaccba2a86f",
"6192be44823a5d0c770c1db226d8e648959db1871ea475f2af4aac294770e3eb",
"07b11bc5b88a5493478ad6d9c2c92dad19d902def9429dcbb46929b84bc733f1",
"882ee5b72bd8d4ec78517ec9e9f9232b61ff8b2d1a275df4b8b51dcf9fc136df",
"853ce1b088d7db1c882010485f10facdcc4... | 1.559 |
chembl:1834332 | CCn1c2c(c(=O)n(Cc3ccccc3)c1=O)CN(Cc1cccc(F)c1)CC2 | 2b2557c10af5b06379a827db5e6871cb84af769068f1ea9a862381b03dbd08ed | [
"CCn1c2c(c(=O)n(Cc3ccc(F)cc3)c1=O)CN(Cc1cccc(Cl)c1)CC2",
"CCn1c2c(c(=O)n(Cc3ccc(F)cc3)c1=O)CN(Cc1cccc(F)c1)CC2",
"CCn1c2c(c(=O)n(Cc3ccc(Cl)cc3)c1=O)CN(Cc1cccc(Br)c1)CC2",
"CCn1c2c(c(=O)n(Cc3ccc(Br)cc3)c1=O)CN(Cc1cccc(Br)c1)CC2",
"CCn1c2c(c(=O)n(Cc3ccc(Cl)cc3)c1=O)CN(Cc1cccc(Cl)c1)CC2",
"CCn1c2c(c(=O)n(CC3... | [
"583835f55703cedfe23f49f2facac1a6c0f62db2c44bb8a0421f5eaccba2a86f",
"6192be44823a5d0c770c1db226d8e648959db1871ea475f2af4aac294770e3eb",
"07b11bc5b88a5493478ad6d9c2c92dad19d902def9429dcbb46929b84bc733f1",
"882ee5b72bd8d4ec78517ec9e9f9232b61ff8b2d1a275df4b8b51dcf9fc136df",
"853ce1b088d7db1c882010485f10facdcc4... | 1.555 |
chembl:1834332 | CCn1c2c(c(=O)n(Cc3ccccc3)c1=O)CN(Cc1cccc(F)c1)CC2 | 2b2557c10af5b06379a827db5e6871cb84af769068f1ea9a862381b03dbd08ed | [
"CCn1c2c(c(=O)n(Cc3ccc(Cl)cc3)c1=O)CN(Cc1cccc(F)c1)CC2",
"CCn1c2c(c(=O)n(Cc3ccccc3)c1=O)CN(CCc1ccccc1)CC2",
"CCn1c2c(c(=O)n(CC3CCC3)c1=O)CN(Cc1ccccc1)CC2",
"CCn1c2c(c(=O)n(Cc3ccc(Br)cc3)c1=O)CN(Cc1cccc(F)c1)CC2",
"CCn1c2c(c(=O)n(CC)c1=O)CN(Cc1ccccc1)CC2",
"CCn1c2c(c(=O)n(C)c1=O)CN(Cc1ccccc1)CC2",
"CCn1c... | [
"82c8c677be1e085bb95b28270ff98cbc548a8ddaf8737716e47583fbf9c8cb58",
"061350bad38215b522ab17383225a98bcc31801c4345a063313988c628801f4d",
"24c3c0b07b52e29738f64de585620bd3a3ccd113551d1c75ccdd15f89db7b66c",
"2f288022e969d4375f78fcb7b695aa480d17e58ee58d64b4c90a1589942eb4d7",
"9af69107bba9183368b7d5c0b7985475bfa... | 1.555 |
chembl:1834332 | CCn1c2c(c(=O)n(Cc3ccc(Cl)cc3)c1=O)CN(Cc1ccccc1)CC2 | 9d1a7fb82c59927e33879a4a96c4b5f99c01cc1529900c4372347d0b11a99fc0 | [
"CCn1c2c(c(=O)n(Cc3ccc(Cl)cc3)c1=O)CN(Cc1cccc(F)c1)CC2",
"CCn1c2c(c(=O)n(Cc3ccccc3)c1=O)CN(CCc1ccccc1)CC2",
"CCn1c2c(c(=O)n(CC3CCC3)c1=O)CN(Cc1ccccc1)CC2",
"CCn1c2c(c(=O)n(Cc3ccc(Br)cc3)c1=O)CN(Cc1cccc(F)c1)CC2",
"CCn1c2c(c(=O)n(CC)c1=O)CN(Cc1ccccc1)CC2",
"CCn1c2c(c(=O)n(C)c1=O)CN(Cc1ccccc1)CC2",
"CCn1c... | [
"82c8c677be1e085bb95b28270ff98cbc548a8ddaf8737716e47583fbf9c8cb58",
"061350bad38215b522ab17383225a98bcc31801c4345a063313988c628801f4d",
"24c3c0b07b52e29738f64de585620bd3a3ccd113551d1c75ccdd15f89db7b66c",
"2f288022e969d4375f78fcb7b695aa480d17e58ee58d64b4c90a1589942eb4d7",
"9af69107bba9183368b7d5c0b7985475bfa... | 1.555 |
chembl:1834332 | CCn1c2c(c(=O)n(Cc3ccc(Cl)cc3)c1=O)CN(Cc1ccccc1)CC2 | 9d1a7fb82c59927e33879a4a96c4b5f99c01cc1529900c4372347d0b11a99fc0 | [
"CCn1c2c(c(=O)n(CC3CC3)c1=O)CN(Cc1ccccc1)CC2",
"CCn1c2c(c(=O)n(Cc3ccccc3)c1=O)CN(Cc1ccccc1F)CC2",
"CCn1c2c(c(=O)n(Cc3ccc(F)cc3)c1=O)CN(Cc1cccc(Br)c1)CC2",
"CCn1c2c(c(=O)n(Cc3ccccc3)c1=O)CN(C)CC2",
"CCn1c2c(c(=O)n(Cc3ccc(Br)cc3)c1=O)CN(Cc1cccc(Cl)c1)CC2",
"CCn1c2c(c(=O)n(Cc3ccccc3)c1=O)CN(Cc1ccccc1Cl)CC2",... | [
"73bbf9cecc19ec7b9b0c78d6616b3095fb173d5f17d74f1f7a603a286f413206",
"a579c51bda2e2e444b7c1a389cf78e919a9de54b34ef91e83cd510b61a7a34c8",
"03fe2ed9993697ffbc3ac1de74a40db2d5a1a13ed323e4a1f8f282a763f0ac1d",
"57898efeb46b58da0a649bc2e650aacc543a5d9a1a07437ae30cf47a1ec251f2",
"443875e6ea557e4b03c3c478c412d104045... | 1.555 |
chembl:1834332 | CCn1c2c(c(=O)n(Cc3ccc(Br)cc3)c1=O)CN(Cc1ccccc1)CC2 | 4ed3199a65cc145008dfe2d2277e63251cd19dd28a7dfac27d4c180937a0edf9 | [
"CCn1c2c(c(=O)n(CC3CC3)c1=O)CN(Cc1ccccc1)CC2",
"CCn1c2c(c(=O)n(Cc3ccccc3)c1=O)CN(Cc1ccccc1F)CC2",
"CCn1c2c(c(=O)n(Cc3ccc(F)cc3)c1=O)CN(Cc1cccc(Br)c1)CC2",
"CCn1c2c(c(=O)n(Cc3ccccc3)c1=O)CN(C)CC2",
"CCn1c2c(c(=O)n(Cc3ccc(Br)cc3)c1=O)CN(Cc1cccc(Cl)c1)CC2",
"CCn1c2c(c(=O)n(Cc3ccccc3)c1=O)CN(Cc1ccccc1Cl)CC2",... | [
"73bbf9cecc19ec7b9b0c78d6616b3095fb173d5f17d74f1f7a603a286f413206",
"a579c51bda2e2e444b7c1a389cf78e919a9de54b34ef91e83cd510b61a7a34c8",
"03fe2ed9993697ffbc3ac1de74a40db2d5a1a13ed323e4a1f8f282a763f0ac1d",
"57898efeb46b58da0a649bc2e650aacc543a5d9a1a07437ae30cf47a1ec251f2",
"443875e6ea557e4b03c3c478c412d104045... | 1.549 |
chembl:1834332 | CCn1c2c(c(=O)n(Cc3ccc(Br)cc3)c1=O)CN(Cc1ccccc1)CC2 | 4ed3199a65cc145008dfe2d2277e63251cd19dd28a7dfac27d4c180937a0edf9 | [
"CC(C)n1c2c(c(=O)n(Cc3ccccc3)c1=O)CN(Cc1ccccc1)CC2",
"CCN1CCc2c(c(=O)n(Cc3ccccc3)c(=O)n2CC)C1",
"CCn1c2c(c(=O)n(Cc3ccc(F)cc3)c1=O)CN(Cc1cccc(Cl)c1)CC2",
"CCn1c2c(c(=O)n(Cc3ccc(F)cc3)c1=O)CN(Cc1cccc(F)c1)CC2",
"CCn1c2c(c(=O)n(Cc3ccc(Cl)cc3)c1=O)CN(Cc1cccc(Br)c1)CC2",
"CCn1c2c(c(=O)n(Cc3ccc(Br)cc3)c1=O)CN(C... | [
"dab3e7548e0837fc62509fb0c4b3254c2c66ecad88e36435716cdf3e48de29cb",
"d773b7bf445256af7c0c2185c676d41a07b16650f58702ac7577b5c91aa35995",
"583835f55703cedfe23f49f2facac1a6c0f62db2c44bb8a0421f5eaccba2a86f",
"6192be44823a5d0c770c1db226d8e648959db1871ea475f2af4aac294770e3eb",
"07b11bc5b88a5493478ad6d9c2c92dad19d... | 1.549 |
chembl:1834332 | CCn1c2c(c(=O)n(Cc3ccccc3)c1=O)CN(Cc1cccc(Br)c1)CC2 | db91c001a60d246c5906c094d81a9777f8d9b9f27353a11b6536040c12940b7f | [
"CC(C)n1c2c(c(=O)n(Cc3ccccc3)c1=O)CN(Cc1ccccc1)CC2",
"CCN1CCc2c(c(=O)n(Cc3ccccc3)c(=O)n2CC)C1",
"CCn1c2c(c(=O)n(Cc3ccc(F)cc3)c1=O)CN(Cc1cccc(Cl)c1)CC2",
"CCn1c2c(c(=O)n(Cc3ccc(F)cc3)c1=O)CN(Cc1cccc(F)c1)CC2",
"CCn1c2c(c(=O)n(Cc3ccc(Cl)cc3)c1=O)CN(Cc1cccc(Br)c1)CC2",
"CCn1c2c(c(=O)n(Cc3ccc(Br)cc3)c1=O)CN(C... | [
"dab3e7548e0837fc62509fb0c4b3254c2c66ecad88e36435716cdf3e48de29cb",
"d773b7bf445256af7c0c2185c676d41a07b16650f58702ac7577b5c91aa35995",
"583835f55703cedfe23f49f2facac1a6c0f62db2c44bb8a0421f5eaccba2a86f",
"6192be44823a5d0c770c1db226d8e648959db1871ea475f2af4aac294770e3eb",
"07b11bc5b88a5493478ad6d9c2c92dad19d... | 1.549 |
chembl:1834332 | CCn1c2c(c(=O)n(Cc3ccccc3)c1=O)CN(Cc1cccc(Br)c1)CC2 | db91c001a60d246c5906c094d81a9777f8d9b9f27353a11b6536040c12940b7f | [
"CCn1c2c(c(=O)n(CC3CCCCC3)c1=O)CN(Cc1ccccc1)CC2",
"CCn1c2c(c(=O)n(Cc3ccccc3)c1=O)CN(CC1CC1)CC2",
"CCn1c2c(c(=O)n(Cc3ccc(Cl)cc3)c1=O)CN(Cc1cccc(F)c1)CC2",
"CCn1c2c(c(=O)n(Cc3ccccc3)c1=O)CN(CCc1ccccc1)CC2",
"CCn1c2c(c(=O)n(CC3CCC3)c1=O)CN(Cc1ccccc1)CC2",
"CCn1c2c(c(=O)n(Cc3ccc(Br)cc3)c1=O)CN(Cc1cccc(F)c1)CC... | [
"a4c8c6deb402e91620bb2d9d65c543e2766874bd53183bd5b93250834c5d5b28",
"0862028290b8af89d409a9e351abfa5b2ecb0f6914d2fa49f7da9d04688c4dbb",
"82c8c677be1e085bb95b28270ff98cbc548a8ddaf8737716e47583fbf9c8cb58",
"061350bad38215b522ab17383225a98bcc31801c4345a063313988c628801f4d",
"24c3c0b07b52e29738f64de585620bd3a3c... | 1.549 |
chembl:1834332 | CCn1c2c(c(=O)n(Cc3ccc(C(F)(F)F)cc3)c1=O)CN(Cc1ccccc1)CC2 | 20b2c31f97029bd925bd3f63a2e4f093151cdefead72270e25ba53122930e45a | [
"CCn1c2c(c(=O)n(CC3CCCCC3)c1=O)CN(Cc1ccccc1)CC2",
"CCn1c2c(c(=O)n(Cc3ccccc3)c1=O)CN(CC1CC1)CC2",
"CCn1c2c(c(=O)n(Cc3ccc(Cl)cc3)c1=O)CN(Cc1cccc(F)c1)CC2",
"CCn1c2c(c(=O)n(Cc3ccccc3)c1=O)CN(CCc1ccccc1)CC2",
"CCn1c2c(c(=O)n(CC3CCC3)c1=O)CN(Cc1ccccc1)CC2",
"CCn1c2c(c(=O)n(Cc3ccc(Br)cc3)c1=O)CN(Cc1cccc(F)c1)CC... | [
"a4c8c6deb402e91620bb2d9d65c543e2766874bd53183bd5b93250834c5d5b28",
"0862028290b8af89d409a9e351abfa5b2ecb0f6914d2fa49f7da9d04688c4dbb",
"82c8c677be1e085bb95b28270ff98cbc548a8ddaf8737716e47583fbf9c8cb58",
"061350bad38215b522ab17383225a98bcc31801c4345a063313988c628801f4d",
"24c3c0b07b52e29738f64de585620bd3a3c... | 1.549 |
chembl:1834332 | CCn1c2c(c(=O)n(Cc3ccc(C(F)(F)F)cc3)c1=O)CN(Cc1ccccc1)CC2 | 20b2c31f97029bd925bd3f63a2e4f093151cdefead72270e25ba53122930e45a | [
"CCn1c2c(c(=O)n(C)c1=O)CN(Cc1ccccc1)CC2",
"CCn1c2c(c(=O)n(Cc3ccccc3)c1=O)CN(Cc1ccc(OC)cc1)CC2",
"CCn1c2c(c(=O)n(CC3CC3)c1=O)CN(Cc1ccccc1)CC2",
"CCn1c2c(c(=O)n(Cc3ccccc3)c1=O)CN(Cc1ccccc1F)CC2",
"CCn1c2c(c(=O)n(Cc3ccc(F)cc3)c1=O)CN(Cc1cccc(Br)c1)CC2",
"CCn1c2c(c(=O)n(Cc3ccccc3)c1=O)CN(C)CC2",
"CCn1c2c(c(... | [
"7713beaa3216007ddd42d764f30cddbfbd783d2d95909086736664c890b287a6",
"8d07d24ec6e13990c113fcec52a44c8f30b581c475fce7e8cba45a05baa8de76",
"73bbf9cecc19ec7b9b0c78d6616b3095fb173d5f17d74f1f7a603a286f413206",
"a579c51bda2e2e444b7c1a389cf78e919a9de54b34ef91e83cd510b61a7a34c8",
"03fe2ed9993697ffbc3ac1de74a40db2d5a... | 1.549 |
chembl:1834332 | CCn1c2c(c(=O)n(Cc3ccc(OC)cc3)c1=O)CN(Cc1ccccc1)CC2 | f2a1dfcc219aa1dce33a98b33e9703020b0438f8df294f8b0262f1d28cd57f3f | [
"CCn1c2c(c(=O)n(C)c1=O)CN(Cc1ccccc1)CC2",
"CCn1c2c(c(=O)n(Cc3ccccc3)c1=O)CN(Cc1ccc(OC)cc1)CC2",
"CCn1c2c(c(=O)n(CC3CC3)c1=O)CN(Cc1ccccc1)CC2",
"CCn1c2c(c(=O)n(Cc3ccccc3)c1=O)CN(Cc1ccccc1F)CC2",
"CCn1c2c(c(=O)n(Cc3ccc(F)cc3)c1=O)CN(Cc1cccc(Br)c1)CC2",
"CCn1c2c(c(=O)n(Cc3ccccc3)c1=O)CN(C)CC2",
"CCn1c2c(c(... | [
"7713beaa3216007ddd42d764f30cddbfbd783d2d95909086736664c890b287a6",
"8d07d24ec6e13990c113fcec52a44c8f30b581c475fce7e8cba45a05baa8de76",
"73bbf9cecc19ec7b9b0c78d6616b3095fb173d5f17d74f1f7a603a286f413206",
"a579c51bda2e2e444b7c1a389cf78e919a9de54b34ef91e83cd510b61a7a34c8",
"03fe2ed9993697ffbc3ac1de74a40db2d5a... | 1.547 |
chembl:1834332 | CCn1c2c(c(=O)n(Cc3ccc(OC)cc3)c1=O)CN(Cc1ccccc1)CC2 | f2a1dfcc219aa1dce33a98b33e9703020b0438f8df294f8b0262f1d28cd57f3f | [
"CCn1c2c(c(=O)n(Cc3ccccc3)c1=O)CN(Cc1ccccc1Cl)CC2",
"CCn1c2c(c(=O)n(Cc3ccccc3)c1=O)CN(Cc1ccccc1Br)CC2",
"CC(C)n1c2c(c(=O)n(Cc3ccccc3)c1=O)CN(Cc1ccccc1)CC2",
"CCN1CCc2c(c(=O)n(Cc3ccccc3)c(=O)n2CC)C1",
"CCn1c2c(c(=O)n(Cc3ccc(F)cc3)c1=O)CN(Cc1cccc(Cl)c1)CC2",
"CCn1c2c(c(=O)n(Cc3ccc(F)cc3)c1=O)CN(Cc1cccc(F)c1... | [
"357e539e4ff35ef82a5cd6e631de52cec9d444b822ee1d5cda6d8c1eed5be6e3",
"fd09ee8f65e0e3ce7ecb7843d846282190147f546bbf6dfbac7ae33a2c5de878",
"dab3e7548e0837fc62509fb0c4b3254c2c66ecad88e36435716cdf3e48de29cb",
"d773b7bf445256af7c0c2185c676d41a07b16650f58702ac7577b5c91aa35995",
"583835f55703cedfe23f49f2facac1a6c0f... | 1.547 |
chembl:1834332 | CCn1c2c(c(=O)n(Cc3ccc(F)cc3)c1=O)CN(Cc1ccccc1)CC2 | 19a0c56e7f6e7d7cd03ab21e43630da5af1d4d18cc733d25f79d237557c6a1da | [
"CCn1c2c(c(=O)n(Cc3ccccc3)c1=O)CN(Cc1ccccc1Cl)CC2",
"CCn1c2c(c(=O)n(Cc3ccccc3)c1=O)CN(Cc1ccccc1Br)CC2",
"CC(C)n1c2c(c(=O)n(Cc3ccccc3)c1=O)CN(Cc1ccccc1)CC2",
"CCN1CCc2c(c(=O)n(Cc3ccccc3)c(=O)n2CC)C1",
"CCn1c2c(c(=O)n(Cc3ccc(F)cc3)c1=O)CN(Cc1cccc(Cl)c1)CC2",
"CCn1c2c(c(=O)n(Cc3ccc(F)cc3)c1=O)CN(Cc1cccc(F)c1... | [
"357e539e4ff35ef82a5cd6e631de52cec9d444b822ee1d5cda6d8c1eed5be6e3",
"fd09ee8f65e0e3ce7ecb7843d846282190147f546bbf6dfbac7ae33a2c5de878",
"dab3e7548e0837fc62509fb0c4b3254c2c66ecad88e36435716cdf3e48de29cb",
"d773b7bf445256af7c0c2185c676d41a07b16650f58702ac7577b5c91aa35995",
"583835f55703cedfe23f49f2facac1a6c0f... | 1.545 |
chembl:1834332 | CCn1c2c(c(=O)n(Cc3ccc(F)cc3)c1=O)CN(Cc1ccccc1)CC2 | 19a0c56e7f6e7d7cd03ab21e43630da5af1d4d18cc733d25f79d237557c6a1da | [
"CCn1c2c(c(=O)n(Cc3ccc(Br)cc3)c1=O)CN(Cc1cccc(Br)c1)CC2",
"CCn1c2c(c(=O)n(Cc3ccc(Cl)cc3)c1=O)CN(Cc1cccc(Cl)c1)CC2",
"CCn1c2c(c(=O)n(CC3CCCCC3)c1=O)CN(Cc1ccccc1)CC2",
"CCn1c2c(c(=O)n(Cc3ccccc3)c1=O)CN(CC1CC1)CC2",
"CCn1c2c(c(=O)n(Cc3ccc(Cl)cc3)c1=O)CN(Cc1cccc(F)c1)CC2",
"CCn1c2c(c(=O)n(Cc3ccccc3)c1=O)CN(CC... | [
"882ee5b72bd8d4ec78517ec9e9f9232b61ff8b2d1a275df4b8b51dcf9fc136df",
"853ce1b088d7db1c882010485f10facdcc45b0b82195349bb0e5740585ead895",
"a4c8c6deb402e91620bb2d9d65c543e2766874bd53183bd5b93250834c5d5b28",
"0862028290b8af89d409a9e351abfa5b2ecb0f6914d2fa49f7da9d04688c4dbb",
"82c8c677be1e085bb95b28270ff98cbc548... | 1.545 |
chembl:1834332 | CCn1c2c(c(=O)n(Cc3ccc(C)cc3)c1=O)CN(Cc1ccccc1)CC2 | 21a20abd09439ef470aade55fef5affdcbcff4d93d642047d3263427548ae62c | [
"CCn1c2c(c(=O)n(Cc3ccc(Br)cc3)c1=O)CN(Cc1cccc(Br)c1)CC2",
"CCn1c2c(c(=O)n(Cc3ccc(Cl)cc3)c1=O)CN(Cc1cccc(Cl)c1)CC2",
"CCn1c2c(c(=O)n(CC3CCCCC3)c1=O)CN(Cc1ccccc1)CC2",
"CCn1c2c(c(=O)n(Cc3ccccc3)c1=O)CN(CC1CC1)CC2",
"CCn1c2c(c(=O)n(Cc3ccc(Cl)cc3)c1=O)CN(Cc1cccc(F)c1)CC2",
"CCn1c2c(c(=O)n(Cc3ccccc3)c1=O)CN(CC... | [
"882ee5b72bd8d4ec78517ec9e9f9232b61ff8b2d1a275df4b8b51dcf9fc136df",
"853ce1b088d7db1c882010485f10facdcc45b0b82195349bb0e5740585ead895",
"a4c8c6deb402e91620bb2d9d65c543e2766874bd53183bd5b93250834c5d5b28",
"0862028290b8af89d409a9e351abfa5b2ecb0f6914d2fa49f7da9d04688c4dbb",
"82c8c677be1e085bb95b28270ff98cbc548... | 1.543333 |
chembl:1834332 | CCn1c2c(c(=O)n(Cc3ccc(C)cc3)c1=O)CN(Cc1ccccc1)CC2 | 21a20abd09439ef470aade55fef5affdcbcff4d93d642047d3263427548ae62c | [
"CCn1c2c(c(=O)n(Cc3ccc(Br)cc3)c1=O)CN(Cc1cccc(F)c1)CC2",
"CCn1c2c(c(=O)n(CC)c1=O)CN(Cc1ccccc1)CC2",
"CCn1c2c(c(=O)n(C)c1=O)CN(Cc1ccccc1)CC2",
"CCn1c2c(c(=O)n(Cc3ccccc3)c1=O)CN(Cc1ccc(OC)cc1)CC2",
"CCn1c2c(c(=O)n(CC3CC3)c1=O)CN(Cc1ccccc1)CC2",
"CCn1c2c(c(=O)n(Cc3ccccc3)c1=O)CN(Cc1ccccc1F)CC2",
"CCn1c2c(c... | [
"2f288022e969d4375f78fcb7b695aa480d17e58ee58d64b4c90a1589942eb4d7",
"9af69107bba9183368b7d5c0b7985475bfa4494f2c6d2de416bc5d03a1c0d2f5",
"7713beaa3216007ddd42d764f30cddbfbd783d2d95909086736664c890b287a6",
"8d07d24ec6e13990c113fcec52a44c8f30b581c475fce7e8cba45a05baa8de76",
"73bbf9cecc19ec7b9b0c78d6616b3095fb1... | 1.543333 |
chembl:1834605 | Cc1ccccc1OCC(=O)Nc1ccc2cn(C(C)C)nc2c1 | 24a1b193714a19007b41cc234a18eeb9aa1e8bba38a336d56852b626dbb08e2c | [
"N#Cc1ccccc1OCC(=O)Nc1cccnc1",
"Cc1ccccc1CCC(=O)Nc1cccnc1",
"Cc1ccccc1OCC(=O)NCc1cccnc1",
"Cc1ccccc1N(C)CC(=O)Nc1cccnc1",
"Cc1ccccc1OC(C)C(=O)Nc1cccnc1",
"Cc1ccccc1OCC(=O)N(C)c1cccnc1",
"COc1ccccc1OCC(=O)Nc1cccnc1"
] | [
"5895f64513cca260925b7b9c0db7273bfcbf8595b36f9e09f660c652edf49f39",
"4afc918e55c23181e5a259dc8509f7da23d952cb0e949e7530f600d07f84bf2b",
"ee45ed4c2c79b2788f7612cd0a3916a51c6551d684af3c21e2c6136a3ce4d5bf",
"aa5de3bf3e39c5c9f5e3aa55b5d36748e8495a058440b02332224869c80da873",
"0b82ce004f68ede94fa356d1c16ac0c67bd... | 1.658333 |
chembl:1834605 | Cc1ccccc1OCC(=O)Nc1ccc2cn(C(C)C)nc2c1 | 24a1b193714a19007b41cc234a18eeb9aa1e8bba38a336d56852b626dbb08e2c | [
"Cc1cccc(C)c1OCC(=O)Nc1cccnc1",
"O=C(COc1cccc(Cl)c1)Nc1cccnc1",
"O=C(COc1ccccc1Cl)Nc1cccnc1",
"O=C(COc1ccccc1F)Nc1cccnc1",
"Cc1ccccc1OCC(=O)Nc1ccn(C)n1",
"O=C(COc1ccccc1)Nc1cccnc1",
"Cc1ccccc1SCC(=O)Nc1cccnc1"
] | [
"fd2acac6ea67e5482568fea849b3aa23ea7493791740d1c9c045efddfedbcc7f",
"8154e7f5feb6b578833bbe2afb1888871d969ab758d694c67d215175222c5939",
"60df4bfc0bcaf818b91c17e35f01a80f212a221d8d39bec62e61031cb7786143",
"cfe8cf36c81e88ba15c0a5a306cf331eb201d83acb0923fdf7a6ed3404f94c97",
"7a09d9fd35cd3f93fa70f6f6223367f7b2a... | 1.658333 |
chembl:1834605 | CCn1cc2ccc(NC(=O)COc3ccccc3C)cc2n1 | 22813fb2448d62e6829bd6e2a3e050ddd8d0d3067cff21e08fa62aab9688956a | [
"Cc1cccc(C)c1OCC(=O)Nc1cccnc1",
"O=C(COc1cccc(Cl)c1)Nc1cccnc1",
"O=C(COc1ccccc1Cl)Nc1cccnc1",
"O=C(COc1ccccc1F)Nc1cccnc1",
"Cc1ccccc1OCC(=O)Nc1ccn(C)n1",
"O=C(COc1ccccc1)Nc1cccnc1",
"Cc1ccccc1SCC(=O)Nc1cccnc1"
] | [
"fd2acac6ea67e5482568fea849b3aa23ea7493791740d1c9c045efddfedbcc7f",
"8154e7f5feb6b578833bbe2afb1888871d969ab758d694c67d215175222c5939",
"60df4bfc0bcaf818b91c17e35f01a80f212a221d8d39bec62e61031cb7786143",
"cfe8cf36c81e88ba15c0a5a306cf331eb201d83acb0923fdf7a6ed3404f94c97",
"7a09d9fd35cd3f93fa70f6f6223367f7b2a... | 1.647333 |
chembl:1834605 | CCn1cc2ccc(NC(=O)COc3ccccc3C)cc2n1 | 22813fb2448d62e6829bd6e2a3e050ddd8d0d3067cff21e08fa62aab9688956a | [
"Cc1ccccc1OCC(=O)Nc1ccc2ccccc2n1",
"O=C(COc1ccccc1C(F)(F)F)Nc1cccnc1",
"Cc1cc(F)ccc1OCC(=O)Nc1cccnc1",
"Cc1ccccc1NCC(=O)Nc1cccnc1",
"Cc1cccc(OCC(=O)Nc2ccc3cnccc3c2)c1",
"Cc1ccccc1OCC(=O)Nc1cccnc1",
"N#Cc1ccccc1OCC(=O)Nc1cccnc1"
] | [
"677fb2324fb5408ed4b7e3f953c7033d80e1c1a5cc85640a571bfb8c93c8fecf",
"05d2a9250fc1d67e32cfbf240ce7117285dfc950958d5b8afd51858380100a54",
"311279c5bac2214fb8204359b9076c68cb3193e23c32fc56afb83e8196980c2a",
"031bcdc2d81a9e27236d34b9fa87340599200ce1b9504861169c86ec41866f86",
"0fe6ec710400b8798b2b6e61a17dd933313... | 1.647333 |
chembl:1834605 | O=C(COc1ccccc1Cl)Nc1ccc2cnccc2c1 | 199ce93c511dd846d737d5b62c2b71a29e63e1e51649db968812830d79d0465a | [
"Cc1ccccc1OCC(=O)Nc1ccc2ccccc2n1",
"O=C(COc1ccccc1C(F)(F)F)Nc1cccnc1",
"Cc1cc(F)ccc1OCC(=O)Nc1cccnc1",
"Cc1ccccc1NCC(=O)Nc1cccnc1",
"Cc1cccc(OCC(=O)Nc2ccc3cnccc3c2)c1",
"Cc1ccccc1OCC(=O)Nc1cccnc1",
"N#Cc1ccccc1OCC(=O)Nc1cccnc1"
] | [
"677fb2324fb5408ed4b7e3f953c7033d80e1c1a5cc85640a571bfb8c93c8fecf",
"05d2a9250fc1d67e32cfbf240ce7117285dfc950958d5b8afd51858380100a54",
"311279c5bac2214fb8204359b9076c68cb3193e23c32fc56afb83e8196980c2a",
"031bcdc2d81a9e27236d34b9fa87340599200ce1b9504861169c86ec41866f86",
"0fe6ec710400b8798b2b6e61a17dd933313... | 1.647 |
chembl:1834605 | O=C(COc1ccccc1Cl)Nc1ccc2cnccc2c1 | 199ce93c511dd846d737d5b62c2b71a29e63e1e51649db968812830d79d0465a | [
"Cc1ccccc1CCC(=O)Nc1cccnc1",
"Cc1ccccc1OCC(=O)NCc1cccnc1",
"Cc1ccccc1N(C)CC(=O)Nc1cccnc1",
"Cc1ccccc1OC(C)C(=O)Nc1cccnc1",
"Cc1ccccc1OCC(=O)N(C)c1cccnc1",
"COc1ccccc1OCC(=O)Nc1cccnc1",
"Cc1cccc(C)c1OCC(=O)Nc1cccnc1"
] | [
"4afc918e55c23181e5a259dc8509f7da23d952cb0e949e7530f600d07f84bf2b",
"ee45ed4c2c79b2788f7612cd0a3916a51c6551d684af3c21e2c6136a3ce4d5bf",
"aa5de3bf3e39c5c9f5e3aa55b5d36748e8495a058440b02332224869c80da873",
"0b82ce004f68ede94fa356d1c16ac0c67bd78e5ab0b659b631e3e2cc4f85cb1c",
"b5d8f45f6bce2a41e0d484759bf3f78ca2e... | 1.647 |
chembl:1834605 | Cc1ccccc1OCC(=O)Nc1ccc2cnccc2c1 | 3509308bc0521bb622cec4c9b0393bb46e4e3511073acc4a72228c2e78066c30 | [
"Cc1ccccc1CCC(=O)Nc1cccnc1",
"Cc1ccccc1OCC(=O)NCc1cccnc1",
"Cc1ccccc1N(C)CC(=O)Nc1cccnc1",
"Cc1ccccc1OC(C)C(=O)Nc1cccnc1",
"Cc1ccccc1OCC(=O)N(C)c1cccnc1",
"COc1ccccc1OCC(=O)Nc1cccnc1",
"Cc1cccc(C)c1OCC(=O)Nc1cccnc1"
] | [
"4afc918e55c23181e5a259dc8509f7da23d952cb0e949e7530f600d07f84bf2b",
"ee45ed4c2c79b2788f7612cd0a3916a51c6551d684af3c21e2c6136a3ce4d5bf",
"aa5de3bf3e39c5c9f5e3aa55b5d36748e8495a058440b02332224869c80da873",
"0b82ce004f68ede94fa356d1c16ac0c67bd78e5ab0b659b631e3e2cc4f85cb1c",
"b5d8f45f6bce2a41e0d484759bf3f78ca2e... | 1.644 |
chembl:1834605 | Cc1ccccc1OCC(=O)Nc1ccc2cnccc2c1 | 3509308bc0521bb622cec4c9b0393bb46e4e3511073acc4a72228c2e78066c30 | [
"O=C(COc1cccc(Cl)c1)Nc1cccnc1",
"O=C(COc1ccccc1Cl)Nc1cccnc1",
"O=C(COc1ccccc1F)Nc1cccnc1",
"Cc1ccccc1OCC(=O)Nc1ccn(C)n1",
"O=C(COc1ccccc1)Nc1cccnc1",
"Cc1ccccc1SCC(=O)Nc1cccnc1",
"Cc1ccccc1OCC(=O)Nc1ccc2ccccc2n1"
] | [
"8154e7f5feb6b578833bbe2afb1888871d969ab758d694c67d215175222c5939",
"60df4bfc0bcaf818b91c17e35f01a80f212a221d8d39bec62e61031cb7786143",
"cfe8cf36c81e88ba15c0a5a306cf331eb201d83acb0923fdf7a6ed3404f94c97",
"7a09d9fd35cd3f93fa70f6f6223367f7b2a22e70b302d2b163b6e36ea49f3384",
"110effd50e50df8f32c27082e12c150e53b... | 1.644 |
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