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:1642440 | CC(C)(O)c1nc(-c2cc(F)cc3[nH]ccc23)nc2c1OC[C@@H]1COCCN21 | e4603a69444f1b681b6184fa11dc9f2e81fc4b3ee931ec4293fc1f8989efd36d | [
"CNc1nc2ccc(Cl)cc2n1-c1nc2c(c(C3(S(C)(=O)=O)CCC3)n1)OC[C@@H]1COCCN21",
"CN1CCC(c2nc(-c3cccc4[nH]ccc34)nc3c2OCC2COCCN32)(S(C)(=O)=O)CC1",
"CC(C)(c1nc(-c2c(F)ccc3[nH]ccc23)nc2c1OC[C@H]1COCCN21)S(C)(=O)=O",
"CC(C)(c1nc(-[n+]2c(N3CCOCC3)[nH]c3ccccc32)nc2c1OC[C@@H]1COCCN21)S(C)(=O)=O",
"CS(=O)(=O)C1(c2nc(-c3ccc(... | [
"42d6125dbb54afbea1ee1c5ddef90b040159cdba8f84814243412641c8b3929e",
"1ca3796bab3aead46ca63dafc92c5a542780f03ce0fb4d86db2b17d00e18a8ca",
"42e7dfab09ca414733303c37546da39d8fc366a1270f344d064b4236ba84c923",
"8dd179221be4d6e4a74df23dfda36c75c691f13135a9dbc4665e6d3fe13c769d",
"8cdaecab87e5ac55bb3bfb9993db1fc3006... | 1.642667 |
chembl:1642440 | CC(C)(O)c1nc(-c2cc(F)cc3[nH]ccc23)nc2c1OC[C@@H]1COCCN21 | e4603a69444f1b681b6184fa11dc9f2e81fc4b3ee931ec4293fc1f8989efd36d | [
"CS(=O)(=O)C1(c2nc(-c3cc(F)cc4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CCC1",
"CNc1nc2ccccc2n1-c1nc2c(c(C3(S(C)(=O)=O)CCOCC3)n1)OCC1COCCN21",
"CS(=O)(=O)C1(c2nc(-c3c(F)ccc4[nH]ccc34)nc3c2OCC2COCCN32)CCOCC1",
"CS(=O)(=O)C1(c2nc(-c3cccc4[nH]ccc34)nc3c2OC[C@H]2COCCN32)CCOCC1",
"CS(=O)(=O)C1(c2nc(-c3cccc4[nH]ccc34)nc3c2... | [
"ee8833b47a859a127c7f9c789cd444d4ed21cac1af8fb334caa91f53a87c7c82",
"6f66856f59a539982a42faccb70ee588861c92c93fb88987dace44202b2c7cde",
"0a8328a864aeac035eec975790458641e3e164d7b192c8d79a1cdfdb97a729bd",
"5c55005252bc3e56644c9402bc963f9e94ea4afc42535bd781a98663dddd1377",
"e29a6f52e96393036eed3136badb74960cd... | 1.642667 |
chembl:1642440 | Cc1cc2c(-c3nc4c(c(C(C)(C)S(C)(=O)=O)n3)OC[C@@H]3COCCN43)cccc2[nH]1 | f0bd3780633bf7ecd1fc19f3a6a0c3cb749884ac6054a1409cacdd7dc17be9af | [
"CS(=O)(=O)C1(c2nc(-c3cc(F)cc4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CCC1",
"CNc1nc2ccccc2n1-c1nc2c(c(C3(S(C)(=O)=O)CCOCC3)n1)OCC1COCCN21",
"CS(=O)(=O)C1(c2nc(-c3c(F)ccc4[nH]ccc34)nc3c2OCC2COCCN32)CCOCC1",
"CS(=O)(=O)C1(c2nc(-c3cccc4[nH]ccc34)nc3c2OC[C@H]2COCCN32)CCOCC1",
"CS(=O)(=O)C1(c2nc(-c3cccc4[nH]ccc34)nc3c2... | [
"ee8833b47a859a127c7f9c789cd444d4ed21cac1af8fb334caa91f53a87c7c82",
"6f66856f59a539982a42faccb70ee588861c92c93fb88987dace44202b2c7cde",
"0a8328a864aeac035eec975790458641e3e164d7b192c8d79a1cdfdb97a729bd",
"5c55005252bc3e56644c9402bc963f9e94ea4afc42535bd781a98663dddd1377",
"e29a6f52e96393036eed3136badb74960cd... | 1.641333 |
chembl:1642440 | Cc1cc2c(-c3nc4c(c(C(C)(C)S(C)(=O)=O)n3)OC[C@@H]3COCCN43)cccc2[nH]1 | f0bd3780633bf7ecd1fc19f3a6a0c3cb749884ac6054a1409cacdd7dc17be9af | [
"CNc1nc2ccc(Cl)cc2n1-c1nc2c(c(C3(S(C)(=O)=O)CC3)n1)OC[C@@H]1COCCN21",
"CS(=O)(=O)C1(c2nc(-c3cccc4[nH]ccc34)nc3c2OCC[C@@H]2COCCN32)CCOCC1",
"CN(C)c1nc2ccccc2n1-c1nc2c(c(C(C)(C)S(C)(=O)=O)n1)OC[C@@H]1COCCN21",
"CNc1nc2ccc(C#N)cc2n1-c1nc2c(c(C(C)(C)S(C)(=O)=O)n1)OC[C@@H]1COCCN21",
"CNc1nc2ccc(Cl)cc2n1-c1nc2c(c... | [
"f0a3ec77434238044316b46a92afde6436cf8e17b07dc7ad7e5671f5db5f0077",
"148cd8c877930694e6393e56dfad3d55dd4186ed4ed25841ceb0da94fdce06cb",
"5955d6632bb6ce9ffe56064a3ef71b513884fb2704a91a2916c6bb3ef796d8ef",
"0374f68e7cf9625d43a2a2e09900c9f286563530194f2d72e6d7ea49993addad",
"42d6125dbb54afbea1ee1c5ddef90b04015... | 1.641333 |
chembl:1642440 | COc1cc(-c2nc3c(c(C4(S(C)(=O)=O)CC4)n2)OC[C@@H]2COCCN32)c2cc[nH]c2c1 | 5fbed55bf0f6229b5843dcd0e611cb7d9a493f334660e8d8f0d1dbb8f4ec3004 | [
"CNc1nc2ccc(Cl)cc2n1-c1nc2c(c(C3(S(C)(=O)=O)CC3)n1)OC[C@@H]1COCCN21",
"CS(=O)(=O)C1(c2nc(-c3cccc4[nH]ccc34)nc3c2OCC[C@@H]2COCCN32)CCOCC1",
"CN(C)c1nc2ccccc2n1-c1nc2c(c(C(C)(C)S(C)(=O)=O)n1)OC[C@@H]1COCCN21",
"CNc1nc2ccc(C#N)cc2n1-c1nc2c(c(C(C)(C)S(C)(=O)=O)n1)OC[C@@H]1COCCN21",
"CNc1nc2ccc(Cl)cc2n1-c1nc2c(c... | [
"f0a3ec77434238044316b46a92afde6436cf8e17b07dc7ad7e5671f5db5f0077",
"148cd8c877930694e6393e56dfad3d55dd4186ed4ed25841ceb0da94fdce06cb",
"5955d6632bb6ce9ffe56064a3ef71b513884fb2704a91a2916c6bb3ef796d8ef",
"0374f68e7cf9625d43a2a2e09900c9f286563530194f2d72e6d7ea49993addad",
"42d6125dbb54afbea1ee1c5ddef90b04015... | 1.634333 |
chembl:1642440 | COc1cc(-c2nc3c(c(C4(S(C)(=O)=O)CC4)n2)OC[C@@H]2COCCN32)c2cc[nH]c2c1 | 5fbed55bf0f6229b5843dcd0e611cb7d9a493f334660e8d8f0d1dbb8f4ec3004 | [
"CC(C)(c1nc(-[n+]2c(N3CCOCC3)[nH]c3ccccc32)nc2c1OC[C@@H]1COCCN21)S(C)(=O)=O",
"CS(=O)(=O)C1(c2nc(-c3ccc(F)c4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CCOCC1",
"CS(=O)(=O)C1(c2nc(-c3ccc(F)c4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CCC1",
"CS(=O)(=O)c1cccc(-c2nc(-c3cccc4[nH]ccc34)nc3c2OCC2COCCN32)c1",
"CS(=O)(=O)C1(c2nc(-c3cc(F... | [
"8dd179221be4d6e4a74df23dfda36c75c691f13135a9dbc4665e6d3fe13c769d",
"8cdaecab87e5ac55bb3bfb9993db1fc3006bb480ad43b8eddfaadbfc00f591a1",
"c41ea8840bdf5a673989eeec16aed0c6aeccd6449ec76c7fc219e9b363fe3021",
"90da1dbf138f3f17a29e4efdf2482ea16a01e79c79a0048bc3a21335617ba6bc",
"ee8833b47a859a127c7f9c789cd444d4ed2... | 1.634333 |
chembl:1642440 | CC(C)(c1nc(-c2cc(F)cc3[nH]ccc23)nc2c1OC[C@@H]1COCCN21)S(C)(=O)=O | e67a701aa03fbc564f8bf4b9d6668903d91fa8635884c48678aad8e1ca5cc526 | [
"CC(C)(c1nc(-[n+]2c(N3CCOCC3)[nH]c3ccccc32)nc2c1OC[C@@H]1COCCN21)S(C)(=O)=O",
"CS(=O)(=O)C1(c2nc(-c3ccc(F)c4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CCOCC1",
"CS(=O)(=O)C1(c2nc(-c3ccc(F)c4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CCC1",
"CS(=O)(=O)c1cccc(-c2nc(-c3cccc4[nH]ccc34)nc3c2OCC2COCCN32)c1",
"CS(=O)(=O)C1(c2nc(-c3cc(F... | [
"8dd179221be4d6e4a74df23dfda36c75c691f13135a9dbc4665e6d3fe13c769d",
"8cdaecab87e5ac55bb3bfb9993db1fc3006bb480ad43b8eddfaadbfc00f591a1",
"c41ea8840bdf5a673989eeec16aed0c6aeccd6449ec76c7fc219e9b363fe3021",
"90da1dbf138f3f17a29e4efdf2482ea16a01e79c79a0048bc3a21335617ba6bc",
"ee8833b47a859a127c7f9c789cd444d4ed2... | 1.633333 |
chembl:1642440 | CC(C)(c1nc(-c2cc(F)cc3[nH]ccc23)nc2c1OC[C@@H]1COCCN21)S(C)(=O)=O | e67a701aa03fbc564f8bf4b9d6668903d91fa8635884c48678aad8e1ca5cc526 | [
"CS(=O)(=O)C1(c2nc(-c3cccc4[nH]ccc34)nc3c2OC[C@H]2COCCN32)CCOCC1",
"CS(=O)(=O)C1(c2nc(-c3cccc4[nH]ccc34)nc3c2OCC[C@H]2COCCN32)CCOCC1",
"CS(=O)(=O)C1(c2nc(-c3ccnc4[nH]ccc34)nc3c2OCC2COCCN32)CCOCC1",
"CS(=O)(=O)C1(c2nc(-c3ccc(F)c4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CC1",
"CNc1nc2ccc(Cl)cc2n1-c1nc2c(c(C3(S(C)(=O)=... | [
"5c55005252bc3e56644c9402bc963f9e94ea4afc42535bd781a98663dddd1377",
"e29a6f52e96393036eed3136badb74960cd62a5872a348a16b1827abe94f2135",
"2a6c880caf11eae99fdb0a9340e91eb3be92494229178cc3365999a80d190cee",
"7ee2658fc92ef644840578c197b93423e586d24e09388e1ddf2621949bfaa769",
"f0a3ec77434238044316b46a92afde6436c... | 1.633333 |
chembl:1642440 | Cc1cc2c(-c3nc4c(c(C5(S(C)(=O)=O)CCC5)n3)OC[C@@H]3COCCN43)cccc2[nH]1 | cfe3764b86fa6bd8da859ad724fe6e6d2d6558eb12941f7be7403638812ae8d0 | [
"CS(=O)(=O)C1(c2nc(-c3cccc4[nH]ccc34)nc3c2OC[C@H]2COCCN32)CCOCC1",
"CS(=O)(=O)C1(c2nc(-c3cccc4[nH]ccc34)nc3c2OCC[C@H]2COCCN32)CCOCC1",
"CS(=O)(=O)C1(c2nc(-c3ccnc4[nH]ccc34)nc3c2OCC2COCCN32)CCOCC1",
"CS(=O)(=O)C1(c2nc(-c3ccc(F)c4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CC1",
"CNc1nc2ccc(Cl)cc2n1-c1nc2c(c(C3(S(C)(=O)=... | [
"5c55005252bc3e56644c9402bc963f9e94ea4afc42535bd781a98663dddd1377",
"e29a6f52e96393036eed3136badb74960cd62a5872a348a16b1827abe94f2135",
"2a6c880caf11eae99fdb0a9340e91eb3be92494229178cc3365999a80d190cee",
"7ee2658fc92ef644840578c197b93423e586d24e09388e1ddf2621949bfaa769",
"f0a3ec77434238044316b46a92afde6436c... | 1.631 |
chembl:1642440 | Cc1cc2c(-c3nc4c(c(C5(S(C)(=O)=O)CCC5)n3)OC[C@@H]3COCCN43)cccc2[nH]1 | cfe3764b86fa6bd8da859ad724fe6e6d2d6558eb12941f7be7403638812ae8d0 | [
"CNc1nc2ccc(C#N)cc2n1-c1nc2c(c(C(C)(C)S(C)(=O)=O)n1)OC[C@@H]1COCCN21",
"CNc1nc2ccc(Cl)cc2n1-c1nc2c(c(C3(S(C)(=O)=O)CCC3)n1)OC[C@@H]1COCCN21",
"CN1CCC(c2nc(-c3cccc4[nH]ccc34)nc3c2OCC2COCCN32)(S(C)(=O)=O)CC1",
"CC(C)(c1nc(-c2c(F)ccc3[nH]ccc23)nc2c1OC[C@H]1COCCN21)S(C)(=O)=O",
"CC(C)(c1nc(-[n+]2c(N3CCOCC3)[nH]... | [
"0374f68e7cf9625d43a2a2e09900c9f286563530194f2d72e6d7ea49993addad",
"42d6125dbb54afbea1ee1c5ddef90b040159cdba8f84814243412641c8b3929e",
"1ca3796bab3aead46ca63dafc92c5a542780f03ce0fb4d86db2b17d00e18a8ca",
"42e7dfab09ca414733303c37546da39d8fc366a1270f344d064b4236ba84c923",
"8dd179221be4d6e4a74df23dfda36c75c69... | 1.631 |
chembl:1642440 | CC(C)(c1nc(-c2cccc3[nH]ccc23)nc2c1OCC1COCCN21)S(C)(=O)=O | b325a665bb6458a54e3c0c7460d9161e11aba717775873b5c86e54096f04fcda | [
"CNc1nc2ccc(C#N)cc2n1-c1nc2c(c(C(C)(C)S(C)(=O)=O)n1)OC[C@@H]1COCCN21",
"CNc1nc2ccc(Cl)cc2n1-c1nc2c(c(C3(S(C)(=O)=O)CCC3)n1)OC[C@@H]1COCCN21",
"CN1CCC(c2nc(-c3cccc4[nH]ccc34)nc3c2OCC2COCCN32)(S(C)(=O)=O)CC1",
"CC(C)(c1nc(-c2c(F)ccc3[nH]ccc23)nc2c1OC[C@H]1COCCN21)S(C)(=O)=O",
"CC(C)(c1nc(-[n+]2c(N3CCOCC3)[nH]... | [
"0374f68e7cf9625d43a2a2e09900c9f286563530194f2d72e6d7ea49993addad",
"42d6125dbb54afbea1ee1c5ddef90b040159cdba8f84814243412641c8b3929e",
"1ca3796bab3aead46ca63dafc92c5a542780f03ce0fb4d86db2b17d00e18a8ca",
"42e7dfab09ca414733303c37546da39d8fc366a1270f344d064b4236ba84c923",
"8dd179221be4d6e4a74df23dfda36c75c69... | 1.628 |
chembl:1642440 | CC(C)(c1nc(-c2cccc3[nH]ccc23)nc2c1OCC1COCCN21)S(C)(=O)=O | b325a665bb6458a54e3c0c7460d9161e11aba717775873b5c86e54096f04fcda | [
"CS(=O)(=O)c1cccc(-c2nc(-c3cccc4[nH]ccc34)nc3c2OCC2COCCN32)c1",
"CS(=O)(=O)C1(c2nc(-c3cc(F)cc4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CCC1",
"CNc1nc2ccccc2n1-c1nc2c(c(C3(S(C)(=O)=O)CCOCC3)n1)OCC1COCCN21",
"CS(=O)(=O)C1(c2nc(-c3c(F)ccc4[nH]ccc34)nc3c2OCC2COCCN32)CCOCC1",
"CS(=O)(=O)C1(c2nc(-c3cccc4[nH]ccc34)nc3c2OC[... | [
"90da1dbf138f3f17a29e4efdf2482ea16a01e79c79a0048bc3a21335617ba6bc",
"ee8833b47a859a127c7f9c789cd444d4ed21cac1af8fb334caa91f53a87c7c82",
"6f66856f59a539982a42faccb70ee588861c92c93fb88987dace44202b2c7cde",
"0a8328a864aeac035eec975790458641e3e164d7b192c8d79a1cdfdb97a729bd",
"5c55005252bc3e56644c9402bc963f9e94e... | 1.628 |
chembl:1642440 | CS(=O)(=O)C1(c2nc(-c3cccc4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CCC1 | a6979c3ca45961d3853be6aa172d52d83a96f3c0540008127f901bc3385371f0 | [
"CS(=O)(=O)c1cccc(-c2nc(-c3cccc4[nH]ccc34)nc3c2OCC2COCCN32)c1",
"CS(=O)(=O)C1(c2nc(-c3cc(F)cc4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CCC1",
"CNc1nc2ccccc2n1-c1nc2c(c(C3(S(C)(=O)=O)CCOCC3)n1)OCC1COCCN21",
"CS(=O)(=O)C1(c2nc(-c3c(F)ccc4[nH]ccc34)nc3c2OCC2COCCN32)CCOCC1",
"CS(=O)(=O)C1(c2nc(-c3cccc4[nH]ccc34)nc3c2OC[... | [
"90da1dbf138f3f17a29e4efdf2482ea16a01e79c79a0048bc3a21335617ba6bc",
"ee8833b47a859a127c7f9c789cd444d4ed21cac1af8fb334caa91f53a87c7c82",
"6f66856f59a539982a42faccb70ee588861c92c93fb88987dace44202b2c7cde",
"0a8328a864aeac035eec975790458641e3e164d7b192c8d79a1cdfdb97a729bd",
"5c55005252bc3e56644c9402bc963f9e94e... | 1.627333 |
chembl:1642440 | CS(=O)(=O)C1(c2nc(-c3cccc4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CCC1 | a6979c3ca45961d3853be6aa172d52d83a96f3c0540008127f901bc3385371f0 | [
"CS(=O)(=O)C1(c2nc(-c3ccc(F)c4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CC1",
"CNc1nc2ccc(Cl)cc2n1-c1nc2c(c(C3(S(C)(=O)=O)CC3)n1)OC[C@@H]1COCCN21",
"CS(=O)(=O)C1(c2nc(-c3cccc4[nH]ccc34)nc3c2OCC[C@@H]2COCCN32)CCOCC1",
"CN(C)c1nc2ccccc2n1-c1nc2c(c(C(C)(C)S(C)(=O)=O)n1)OC[C@@H]1COCCN21",
"CNc1nc2ccc(C#N)cc2n1-c1nc2c(c(C... | [
"7ee2658fc92ef644840578c197b93423e586d24e09388e1ddf2621949bfaa769",
"f0a3ec77434238044316b46a92afde6436cf8e17b07dc7ad7e5671f5db5f0077",
"148cd8c877930694e6393e56dfad3d55dd4186ed4ed25841ceb0da94fdce06cb",
"5955d6632bb6ce9ffe56064a3ef71b513884fb2704a91a2916c6bb3ef796d8ef",
"0374f68e7cf9625d43a2a2e09900c9f2865... | 1.627333 |
chembl:1642440 | CS(=O)(=O)C1(c2nc(-c3cc(F)cc4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CC1 | 939b7116957dab67c59ddedf7c7cc2b4ab28b360b4463fecad505a91c7db86c5 | [
"CS(=O)(=O)C1(c2nc(-c3ccc(F)c4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CC1",
"CNc1nc2ccc(Cl)cc2n1-c1nc2c(c(C3(S(C)(=O)=O)CC3)n1)OC[C@@H]1COCCN21",
"CS(=O)(=O)C1(c2nc(-c3cccc4[nH]ccc34)nc3c2OCC[C@@H]2COCCN32)CCOCC1",
"CN(C)c1nc2ccccc2n1-c1nc2c(c(C(C)(C)S(C)(=O)=O)n1)OC[C@@H]1COCCN21",
"CNc1nc2ccc(C#N)cc2n1-c1nc2c(c(C... | [
"7ee2658fc92ef644840578c197b93423e586d24e09388e1ddf2621949bfaa769",
"f0a3ec77434238044316b46a92afde6436cf8e17b07dc7ad7e5671f5db5f0077",
"148cd8c877930694e6393e56dfad3d55dd4186ed4ed25841ceb0da94fdce06cb",
"5955d6632bb6ce9ffe56064a3ef71b513884fb2704a91a2916c6bb3ef796d8ef",
"0374f68e7cf9625d43a2a2e09900c9f2865... | 1.627333 |
chembl:1642440 | CS(=O)(=O)C1(c2nc(-c3cc(F)cc4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CC1 | 939b7116957dab67c59ddedf7c7cc2b4ab28b360b4463fecad505a91c7db86c5 | [
"CC(C)(c1nc(-c2c(F)ccc3[nH]ccc23)nc2c1OC[C@H]1COCCN21)S(C)(=O)=O",
"CC(C)(c1nc(-[n+]2c(N3CCOCC3)[nH]c3ccccc32)nc2c1OC[C@@H]1COCCN21)S(C)(=O)=O",
"CS(=O)(=O)C1(c2nc(-c3ccc(F)c4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CCOCC1",
"CS(=O)(=O)C1(c2nc(-c3ccc(F)c4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CCC1",
"CS(=O)(=O)c1cccc(-c2nc... | [
"42e7dfab09ca414733303c37546da39d8fc366a1270f344d064b4236ba84c923",
"8dd179221be4d6e4a74df23dfda36c75c691f13135a9dbc4665e6d3fe13c769d",
"8cdaecab87e5ac55bb3bfb9993db1fc3006bb480ad43b8eddfaadbfc00f591a1",
"c41ea8840bdf5a673989eeec16aed0c6aeccd6449ec76c7fc219e9b363fe3021",
"90da1dbf138f3f17a29e4efdf2482ea16a0... | 1.627333 |
chembl:1642440 | O=S(=O)(Cc1nc(-c2cccc3[nH]ccc23)nc2c1OCC1COCCN21)C(F)(F)F | 44e89f5e50aea566ac5703387f6a536464269d6b56f64a9be3f8e491c58b5d1a | [
"CC(C)(c1nc(-c2c(F)ccc3[nH]ccc23)nc2c1OC[C@H]1COCCN21)S(C)(=O)=O",
"CC(C)(c1nc(-[n+]2c(N3CCOCC3)[nH]c3ccccc32)nc2c1OC[C@@H]1COCCN21)S(C)(=O)=O",
"CS(=O)(=O)C1(c2nc(-c3ccc(F)c4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CCOCC1",
"CS(=O)(=O)C1(c2nc(-c3ccc(F)c4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CCC1",
"CS(=O)(=O)c1cccc(-c2nc... | [
"42e7dfab09ca414733303c37546da39d8fc366a1270f344d064b4236ba84c923",
"8dd179221be4d6e4a74df23dfda36c75c691f13135a9dbc4665e6d3fe13c769d",
"8cdaecab87e5ac55bb3bfb9993db1fc3006bb480ad43b8eddfaadbfc00f591a1",
"c41ea8840bdf5a673989eeec16aed0c6aeccd6449ec76c7fc219e9b363fe3021",
"90da1dbf138f3f17a29e4efdf2482ea16a0... | 1.623667 |
chembl:1642440 | O=S(=O)(Cc1nc(-c2cccc3[nH]ccc23)nc2c1OCC1COCCN21)C(F)(F)F | 44e89f5e50aea566ac5703387f6a536464269d6b56f64a9be3f8e491c58b5d1a | [
"CS(=O)(=O)C1(c2nc(-c3c(F)ccc4[nH]ccc34)nc3c2OCC2COCCN32)CCOCC1",
"CS(=O)(=O)C1(c2nc(-c3cccc4[nH]ccc34)nc3c2OC[C@H]2COCCN32)CCOCC1",
"CS(=O)(=O)C1(c2nc(-c3cccc4[nH]ccc34)nc3c2OCC[C@H]2COCCN32)CCOCC1",
"CS(=O)(=O)C1(c2nc(-c3ccnc4[nH]ccc34)nc3c2OCC2COCCN32)CCOCC1",
"CS(=O)(=O)C1(c2nc(-c3ccc(F)c4[nH]ccc34)nc3c... | [
"0a8328a864aeac035eec975790458641e3e164d7b192c8d79a1cdfdb97a729bd",
"5c55005252bc3e56644c9402bc963f9e94ea4afc42535bd781a98663dddd1377",
"e29a6f52e96393036eed3136badb74960cd62a5872a348a16b1827abe94f2135",
"2a6c880caf11eae99fdb0a9340e91eb3be92494229178cc3365999a80d190cee",
"7ee2658fc92ef644840578c197b93423e58... | 1.623667 |
chembl:1642440 | CC(C)(c1nc(-[n+]2c(N)[nH]c3ccccc32)nc2c1OC[C@@H]1COCCN21)S(C)(=O)=O | 6c96164ffee2b8d904e9c6f63a550b4e873359c7fa4f27f904fed7994ece8efe | [
"CS(=O)(=O)C1(c2nc(-c3c(F)ccc4[nH]ccc34)nc3c2OCC2COCCN32)CCOCC1",
"CS(=O)(=O)C1(c2nc(-c3cccc4[nH]ccc34)nc3c2OC[C@H]2COCCN32)CCOCC1",
"CS(=O)(=O)C1(c2nc(-c3cccc4[nH]ccc34)nc3c2OCC[C@H]2COCCN32)CCOCC1",
"CS(=O)(=O)C1(c2nc(-c3ccnc4[nH]ccc34)nc3c2OCC2COCCN32)CCOCC1",
"CS(=O)(=O)C1(c2nc(-c3ccc(F)c4[nH]ccc34)nc3c... | [
"0a8328a864aeac035eec975790458641e3e164d7b192c8d79a1cdfdb97a729bd",
"5c55005252bc3e56644c9402bc963f9e94ea4afc42535bd781a98663dddd1377",
"e29a6f52e96393036eed3136badb74960cd62a5872a348a16b1827abe94f2135",
"2a6c880caf11eae99fdb0a9340e91eb3be92494229178cc3365999a80d190cee",
"7ee2658fc92ef644840578c197b93423e58... | 1.621667 |
chembl:1642440 | CC(C)(c1nc(-[n+]2c(N)[nH]c3ccccc32)nc2c1OC[C@@H]1COCCN21)S(C)(=O)=O | 6c96164ffee2b8d904e9c6f63a550b4e873359c7fa4f27f904fed7994ece8efe | [
"CN(C)c1nc2ccccc2n1-c1nc2c(c(C(C)(C)S(C)(=O)=O)n1)OC[C@@H]1COCCN21",
"CNc1nc2ccc(C#N)cc2n1-c1nc2c(c(C(C)(C)S(C)(=O)=O)n1)OC[C@@H]1COCCN21",
"CNc1nc2ccc(Cl)cc2n1-c1nc2c(c(C3(S(C)(=O)=O)CCC3)n1)OC[C@@H]1COCCN21",
"CN1CCC(c2nc(-c3cccc4[nH]ccc34)nc3c2OCC2COCCN32)(S(C)(=O)=O)CC1",
"CC(C)(c1nc(-c2c(F)ccc3[nH]ccc2... | [
"5955d6632bb6ce9ffe56064a3ef71b513884fb2704a91a2916c6bb3ef796d8ef",
"0374f68e7cf9625d43a2a2e09900c9f286563530194f2d72e6d7ea49993addad",
"42d6125dbb54afbea1ee1c5ddef90b040159cdba8f84814243412641c8b3929e",
"1ca3796bab3aead46ca63dafc92c5a542780f03ce0fb4d86db2b17d00e18a8ca",
"42e7dfab09ca414733303c37546da39d8fc... | 1.621667 |
chembl:1642440 | Cc1cc2c(-c3nc4c(c(C5(S(C)(=O)=O)CC5)n3)OC[C@@H]3COCCN43)cccc2[nH]1 | 60fe1102401ce77f5742a616bda166aca91477587ce3f5b356f8c052339593a3 | [
"CN(C)c1nc2ccccc2n1-c1nc2c(c(C(C)(C)S(C)(=O)=O)n1)OC[C@@H]1COCCN21",
"CNc1nc2ccc(C#N)cc2n1-c1nc2c(c(C(C)(C)S(C)(=O)=O)n1)OC[C@@H]1COCCN21",
"CNc1nc2ccc(Cl)cc2n1-c1nc2c(c(C3(S(C)(=O)=O)CCC3)n1)OC[C@@H]1COCCN21",
"CN1CCC(c2nc(-c3cccc4[nH]ccc34)nc3c2OCC2COCCN32)(S(C)(=O)=O)CC1",
"CC(C)(c1nc(-c2c(F)ccc3[nH]ccc2... | [
"5955d6632bb6ce9ffe56064a3ef71b513884fb2704a91a2916c6bb3ef796d8ef",
"0374f68e7cf9625d43a2a2e09900c9f286563530194f2d72e6d7ea49993addad",
"42d6125dbb54afbea1ee1c5ddef90b040159cdba8f84814243412641c8b3929e",
"1ca3796bab3aead46ca63dafc92c5a542780f03ce0fb4d86db2b17d00e18a8ca",
"42e7dfab09ca414733303c37546da39d8fc... | 1.621667 |
chembl:1642440 | Cc1cc2c(-c3nc4c(c(C5(S(C)(=O)=O)CC5)n3)OC[C@@H]3COCCN43)cccc2[nH]1 | 60fe1102401ce77f5742a616bda166aca91477587ce3f5b356f8c052339593a3 | [
"CS(=O)(=O)C1(c2nc(-c3ccc(F)c4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CCC1",
"CS(=O)(=O)c1cccc(-c2nc(-c3cccc4[nH]ccc34)nc3c2OCC2COCCN32)c1",
"CS(=O)(=O)C1(c2nc(-c3cc(F)cc4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CCC1",
"CNc1nc2ccccc2n1-c1nc2c(c(C3(S(C)(=O)=O)CCOCC3)n1)OCC1COCCN21",
"CS(=O)(=O)C1(c2nc(-c3c(F)ccc4[nH]ccc34)nc... | [
"c41ea8840bdf5a673989eeec16aed0c6aeccd6449ec76c7fc219e9b363fe3021",
"90da1dbf138f3f17a29e4efdf2482ea16a01e79c79a0048bc3a21335617ba6bc",
"ee8833b47a859a127c7f9c789cd444d4ed21cac1af8fb334caa91f53a87c7c82",
"6f66856f59a539982a42faccb70ee588861c92c93fb88987dace44202b2c7cde",
"0a8328a864aeac035eec975790458641e3e... | 1.621667 |
chembl:1642440 | CC(C)(c1nc(-c2cc(C(F)(F)F)cc3[nH]ccc23)nc2c1OC[C@@H]1COCCN21)S(C)(=O)=O | 7e1e650adb759395699c3686a837d7d71405e5818d9cf4d8de4d0dfb77a7c2ca | [
"CS(=O)(=O)C1(c2nc(-c3ccc(F)c4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CCC1",
"CS(=O)(=O)c1cccc(-c2nc(-c3cccc4[nH]ccc34)nc3c2OCC2COCCN32)c1",
"CS(=O)(=O)C1(c2nc(-c3cc(F)cc4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CCC1",
"CNc1nc2ccccc2n1-c1nc2c(c(C3(S(C)(=O)=O)CCOCC3)n1)OCC1COCCN21",
"CS(=O)(=O)C1(c2nc(-c3c(F)ccc4[nH]ccc34)nc... | [
"c41ea8840bdf5a673989eeec16aed0c6aeccd6449ec76c7fc219e9b363fe3021",
"90da1dbf138f3f17a29e4efdf2482ea16a01e79c79a0048bc3a21335617ba6bc",
"ee8833b47a859a127c7f9c789cd444d4ed21cac1af8fb334caa91f53a87c7c82",
"6f66856f59a539982a42faccb70ee588861c92c93fb88987dace44202b2c7cde",
"0a8328a864aeac035eec975790458641e3e... | 1.621333 |
chembl:1642440 | CC(C)(c1nc(-c2cc(C(F)(F)F)cc3[nH]ccc23)nc2c1OC[C@@H]1COCCN21)S(C)(=O)=O | 7e1e650adb759395699c3686a837d7d71405e5818d9cf4d8de4d0dfb77a7c2ca | [
"CS(=O)(=O)C1(c2nc(-c3ccnc4[nH]ccc34)nc3c2OCC2COCCN32)CCOCC1",
"CS(=O)(=O)C1(c2nc(-c3ccc(F)c4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CC1",
"CNc1nc2ccc(Cl)cc2n1-c1nc2c(c(C3(S(C)(=O)=O)CC3)n1)OC[C@@H]1COCCN21",
"CS(=O)(=O)C1(c2nc(-c3cccc4[nH]ccc34)nc3c2OCC[C@@H]2COCCN32)CCOCC1",
"CN(C)c1nc2ccccc2n1-c1nc2c(c(C(C)(C)S(... | [
"2a6c880caf11eae99fdb0a9340e91eb3be92494229178cc3365999a80d190cee",
"7ee2658fc92ef644840578c197b93423e586d24e09388e1ddf2621949bfaa769",
"f0a3ec77434238044316b46a92afde6436cf8e17b07dc7ad7e5671f5db5f0077",
"148cd8c877930694e6393e56dfad3d55dd4186ed4ed25841ceb0da94fdce06cb",
"5955d6632bb6ce9ffe56064a3ef71b51388... | 1.621333 |
chembl:1642440 | CC(C)(c1nc(-c2cccc3[nH]ccc23)nc2c1OC[C@@H]1COCCN21)S(=O)(=O)C1CC1 | 413c6cc9a91f5f1fa1cc439b9bd997b60cfc6cdaa247d05d6a1f78b5bf59c34f | [
"CS(=O)(=O)C1(c2nc(-c3ccnc4[nH]ccc34)nc3c2OCC2COCCN32)CCOCC1",
"CS(=O)(=O)C1(c2nc(-c3ccc(F)c4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CC1",
"CNc1nc2ccc(Cl)cc2n1-c1nc2c(c(C3(S(C)(=O)=O)CC3)n1)OC[C@@H]1COCCN21",
"CS(=O)(=O)C1(c2nc(-c3cccc4[nH]ccc34)nc3c2OCC[C@@H]2COCCN32)CCOCC1",
"CN(C)c1nc2ccccc2n1-c1nc2c(c(C(C)(C)S(... | [
"2a6c880caf11eae99fdb0a9340e91eb3be92494229178cc3365999a80d190cee",
"7ee2658fc92ef644840578c197b93423e586d24e09388e1ddf2621949bfaa769",
"f0a3ec77434238044316b46a92afde6436cf8e17b07dc7ad7e5671f5db5f0077",
"148cd8c877930694e6393e56dfad3d55dd4186ed4ed25841ceb0da94fdce06cb",
"5955d6632bb6ce9ffe56064a3ef71b51388... | 1.621333 |
chembl:1642440 | CC(C)(c1nc(-c2cccc3[nH]ccc23)nc2c1OC[C@@H]1COCCN21)S(=O)(=O)C1CC1 | 413c6cc9a91f5f1fa1cc439b9bd997b60cfc6cdaa247d05d6a1f78b5bf59c34f | [
"CN1CCC(c2nc(-c3cccc4[nH]ccc34)nc3c2OCC2COCCN32)(S(C)(=O)=O)CC1",
"CC(C)(c1nc(-c2c(F)ccc3[nH]ccc23)nc2c1OC[C@H]1COCCN21)S(C)(=O)=O",
"CC(C)(c1nc(-[n+]2c(N3CCOCC3)[nH]c3ccccc32)nc2c1OC[C@@H]1COCCN21)S(C)(=O)=O",
"CS(=O)(=O)C1(c2nc(-c3ccc(F)c4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CCOCC1",
"CS(=O)(=O)C1(c2nc(-c3ccc(... | [
"1ca3796bab3aead46ca63dafc92c5a542780f03ce0fb4d86db2b17d00e18a8ca",
"42e7dfab09ca414733303c37546da39d8fc366a1270f344d064b4236ba84c923",
"8dd179221be4d6e4a74df23dfda36c75c691f13135a9dbc4665e6d3fe13c769d",
"8cdaecab87e5ac55bb3bfb9993db1fc3006bb480ad43b8eddfaadbfc00f591a1",
"c41ea8840bdf5a673989eeec16aed0c6aec... | 1.621333 |
chembl:1642440 | CS(=O)(=O)C1(c2nc(-c3cc(C(F)(F)F)cc4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CCC1 | 80475841bde80af543f2e184cee229ba7b20aaa1f1db9c460481afe173fdd3c8 | [
"CN1CCC(c2nc(-c3cccc4[nH]ccc34)nc3c2OCC2COCCN32)(S(C)(=O)=O)CC1",
"CC(C)(c1nc(-c2c(F)ccc3[nH]ccc23)nc2c1OC[C@H]1COCCN21)S(C)(=O)=O",
"CC(C)(c1nc(-[n+]2c(N3CCOCC3)[nH]c3ccccc32)nc2c1OC[C@@H]1COCCN21)S(C)(=O)=O",
"CS(=O)(=O)C1(c2nc(-c3ccc(F)c4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CCOCC1",
"CS(=O)(=O)C1(c2nc(-c3ccc(... | [
"1ca3796bab3aead46ca63dafc92c5a542780f03ce0fb4d86db2b17d00e18a8ca",
"42e7dfab09ca414733303c37546da39d8fc366a1270f344d064b4236ba84c923",
"8dd179221be4d6e4a74df23dfda36c75c691f13135a9dbc4665e6d3fe13c769d",
"8cdaecab87e5ac55bb3bfb9993db1fc3006bb480ad43b8eddfaadbfc00f591a1",
"c41ea8840bdf5a673989eeec16aed0c6aec... | 1.621 |
chembl:1642440 | CS(=O)(=O)C1(c2nc(-c3cc(C(F)(F)F)cc4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CCC1 | 80475841bde80af543f2e184cee229ba7b20aaa1f1db9c460481afe173fdd3c8 | [
"CNc1nc2ccccc2n1-c1nc2c(c(C3(S(C)(=O)=O)CCOCC3)n1)OCC1COCCN21",
"CS(=O)(=O)C1(c2nc(-c3c(F)ccc4[nH]ccc34)nc3c2OCC2COCCN32)CCOCC1",
"CS(=O)(=O)C1(c2nc(-c3cccc4[nH]ccc34)nc3c2OC[C@H]2COCCN32)CCOCC1",
"CS(=O)(=O)C1(c2nc(-c3cccc4[nH]ccc34)nc3c2OCC[C@H]2COCCN32)CCOCC1",
"CS(=O)(=O)C1(c2nc(-c3ccnc4[nH]ccc34)nc3c2O... | [
"6f66856f59a539982a42faccb70ee588861c92c93fb88987dace44202b2c7cde",
"0a8328a864aeac035eec975790458641e3e164d7b192c8d79a1cdfdb97a729bd",
"5c55005252bc3e56644c9402bc963f9e94ea4afc42535bd781a98663dddd1377",
"e29a6f52e96393036eed3136badb74960cd62a5872a348a16b1827abe94f2135",
"2a6c880caf11eae99fdb0a9340e91eb3be9... | 1.621 |
chembl:1642440 | CC(C)Nc1nc2ccccc2n1-c1nc2c(c(C(C)(C)S(C)(=O)=O)n1)OC[C@@H]1COCCN21 | afa0e3498cdc9fa9959e2c9fa79fd2c11afcceb1c04b01879032d61d653a94d4 | [
"CNc1nc2ccccc2n1-c1nc2c(c(C3(S(C)(=O)=O)CCOCC3)n1)OCC1COCCN21",
"CS(=O)(=O)C1(c2nc(-c3c(F)ccc4[nH]ccc34)nc3c2OCC2COCCN32)CCOCC1",
"CS(=O)(=O)C1(c2nc(-c3cccc4[nH]ccc34)nc3c2OC[C@H]2COCCN32)CCOCC1",
"CS(=O)(=O)C1(c2nc(-c3cccc4[nH]ccc34)nc3c2OCC[C@H]2COCCN32)CCOCC1",
"CS(=O)(=O)C1(c2nc(-c3ccnc4[nH]ccc34)nc3c2O... | [
"6f66856f59a539982a42faccb70ee588861c92c93fb88987dace44202b2c7cde",
"0a8328a864aeac035eec975790458641e3e164d7b192c8d79a1cdfdb97a729bd",
"5c55005252bc3e56644c9402bc963f9e94ea4afc42535bd781a98663dddd1377",
"e29a6f52e96393036eed3136badb74960cd62a5872a348a16b1827abe94f2135",
"2a6c880caf11eae99fdb0a9340e91eb3be9... | 1.62 |
chembl:1642440 | CC(C)Nc1nc2ccccc2n1-c1nc2c(c(C(C)(C)S(C)(=O)=O)n1)OC[C@@H]1COCCN21 | afa0e3498cdc9fa9959e2c9fa79fd2c11afcceb1c04b01879032d61d653a94d4 | [
"CS(=O)(=O)C1(c2nc(-c3cccc4[nH]ccc34)nc3c2OCC[C@@H]2COCCN32)CCOCC1",
"CN(C)c1nc2ccccc2n1-c1nc2c(c(C(C)(C)S(C)(=O)=O)n1)OC[C@@H]1COCCN21",
"CNc1nc2ccc(C#N)cc2n1-c1nc2c(c(C(C)(C)S(C)(=O)=O)n1)OC[C@@H]1COCCN21",
"CNc1nc2ccc(Cl)cc2n1-c1nc2c(c(C3(S(C)(=O)=O)CCC3)n1)OC[C@@H]1COCCN21",
"CN1CCC(c2nc(-c3cccc4[nH]ccc... | [
"148cd8c877930694e6393e56dfad3d55dd4186ed4ed25841ceb0da94fdce06cb",
"5955d6632bb6ce9ffe56064a3ef71b513884fb2704a91a2916c6bb3ef796d8ef",
"0374f68e7cf9625d43a2a2e09900c9f286563530194f2d72e6d7ea49993addad",
"42d6125dbb54afbea1ee1c5ddef90b040159cdba8f84814243412641c8b3929e",
"1ca3796bab3aead46ca63dafc92c5a54278... | 1.62 |
chembl:1642440 | CC(C)(O)c1nc(-c2cccc3[nH]ccc23)nc2c1OCC1COCCN21 | 6fa7dfe829092059c59ba684f7d3f28848db9826e84c516884009a9cbc9fb9c6 | [
"CS(=O)(=O)C1(c2nc(-c3cccc4[nH]ccc34)nc3c2OCC[C@@H]2COCCN32)CCOCC1",
"CN(C)c1nc2ccccc2n1-c1nc2c(c(C(C)(C)S(C)(=O)=O)n1)OC[C@@H]1COCCN21",
"CNc1nc2ccc(C#N)cc2n1-c1nc2c(c(C(C)(C)S(C)(=O)=O)n1)OC[C@@H]1COCCN21",
"CNc1nc2ccc(Cl)cc2n1-c1nc2c(c(C3(S(C)(=O)=O)CCC3)n1)OC[C@@H]1COCCN21",
"CN1CCC(c2nc(-c3cccc4[nH]ccc... | [
"148cd8c877930694e6393e56dfad3d55dd4186ed4ed25841ceb0da94fdce06cb",
"5955d6632bb6ce9ffe56064a3ef71b513884fb2704a91a2916c6bb3ef796d8ef",
"0374f68e7cf9625d43a2a2e09900c9f286563530194f2d72e6d7ea49993addad",
"42d6125dbb54afbea1ee1c5ddef90b040159cdba8f84814243412641c8b3929e",
"1ca3796bab3aead46ca63dafc92c5a54278... | 1.618667 |
chembl:1642440 | CC(C)(O)c1nc(-c2cccc3[nH]ccc23)nc2c1OCC1COCCN21 | 6fa7dfe829092059c59ba684f7d3f28848db9826e84c516884009a9cbc9fb9c6 | [
"CS(=O)(=O)C1(c2nc(-c3ccc(F)c4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CCOCC1",
"CS(=O)(=O)C1(c2nc(-c3ccc(F)c4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CCC1",
"CS(=O)(=O)c1cccc(-c2nc(-c3cccc4[nH]ccc34)nc3c2OCC2COCCN32)c1",
"CS(=O)(=O)C1(c2nc(-c3cc(F)cc4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CCC1",
"CNc1nc2ccccc2n1-c1nc2c(c(C3(S(C)(=... | [
"8cdaecab87e5ac55bb3bfb9993db1fc3006bb480ad43b8eddfaadbfc00f591a1",
"c41ea8840bdf5a673989eeec16aed0c6aeccd6449ec76c7fc219e9b363fe3021",
"90da1dbf138f3f17a29e4efdf2482ea16a01e79c79a0048bc3a21335617ba6bc",
"ee8833b47a859a127c7f9c789cd444d4ed21cac1af8fb334caa91f53a87c7c82",
"6f66856f59a539982a42faccb70ee588861... | 1.618667 |
chembl:1642440 | CC(C)(c1nc(-c2cccc3[nH]ccc23)nc2c1OCC1COCCN21)S(=O)(=O)C1CC1 | 53730923350a08b544c56a1e108b471910a67423cfe00df210a9d1f572a261b1 | [
"CS(=O)(=O)C1(c2nc(-c3ccc(F)c4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CCOCC1",
"CS(=O)(=O)C1(c2nc(-c3ccc(F)c4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CCC1",
"CS(=O)(=O)c1cccc(-c2nc(-c3cccc4[nH]ccc34)nc3c2OCC2COCCN32)c1",
"CS(=O)(=O)C1(c2nc(-c3cc(F)cc4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CCC1",
"CNc1nc2ccccc2n1-c1nc2c(c(C3(S(C)(=... | [
"8cdaecab87e5ac55bb3bfb9993db1fc3006bb480ad43b8eddfaadbfc00f591a1",
"c41ea8840bdf5a673989eeec16aed0c6aeccd6449ec76c7fc219e9b363fe3021",
"90da1dbf138f3f17a29e4efdf2482ea16a01e79c79a0048bc3a21335617ba6bc",
"ee8833b47a859a127c7f9c789cd444d4ed21cac1af8fb334caa91f53a87c7c82",
"6f66856f59a539982a42faccb70ee588861... | 1.618667 |
chembl:1642440 | CC(C)(c1nc(-c2cccc3[nH]ccc23)nc2c1OCC1COCCN21)S(=O)(=O)C1CC1 | 53730923350a08b544c56a1e108b471910a67423cfe00df210a9d1f572a261b1 | [
"CS(=O)(=O)C1(c2nc(-c3cccc4[nH]ccc34)nc3c2OCC[C@H]2COCCN32)CCOCC1",
"CS(=O)(=O)C1(c2nc(-c3ccnc4[nH]ccc34)nc3c2OCC2COCCN32)CCOCC1",
"CS(=O)(=O)C1(c2nc(-c3ccc(F)c4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CC1",
"CNc1nc2ccc(Cl)cc2n1-c1nc2c(c(C3(S(C)(=O)=O)CC3)n1)OC[C@@H]1COCCN21",
"CS(=O)(=O)C1(c2nc(-c3cccc4[nH]ccc34)nc... | [
"e29a6f52e96393036eed3136badb74960cd62a5872a348a16b1827abe94f2135",
"2a6c880caf11eae99fdb0a9340e91eb3be92494229178cc3365999a80d190cee",
"7ee2658fc92ef644840578c197b93423e586d24e09388e1ddf2621949bfaa769",
"f0a3ec77434238044316b46a92afde6436cf8e17b07dc7ad7e5671f5db5f0077",
"148cd8c877930694e6393e56dfad3d55dd4... | 1.618667 |
chembl:1642440 | CC(C)(C#N)c1nc(-c2cccc3[nH]ccc23)nc2c1OCC1COCCN21 | 7d25fc622f8446d89b2c879f91b6ce576dd4bf2a5e103c0c73ac579c811c11ba | [
"CS(=O)(=O)C1(c2nc(-c3cccc4[nH]ccc34)nc3c2OCC[C@H]2COCCN32)CCOCC1",
"CS(=O)(=O)C1(c2nc(-c3ccnc4[nH]ccc34)nc3c2OCC2COCCN32)CCOCC1",
"CS(=O)(=O)C1(c2nc(-c3ccc(F)c4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CC1",
"CNc1nc2ccc(Cl)cc2n1-c1nc2c(c(C3(S(C)(=O)=O)CC3)n1)OC[C@@H]1COCCN21",
"CS(=O)(=O)C1(c2nc(-c3cccc4[nH]ccc34)nc... | [
"e29a6f52e96393036eed3136badb74960cd62a5872a348a16b1827abe94f2135",
"2a6c880caf11eae99fdb0a9340e91eb3be92494229178cc3365999a80d190cee",
"7ee2658fc92ef644840578c197b93423e586d24e09388e1ddf2621949bfaa769",
"f0a3ec77434238044316b46a92afde6436cf8e17b07dc7ad7e5671f5db5f0077",
"148cd8c877930694e6393e56dfad3d55dd4... | 1.618333 |
chembl:1642440 | CC(C)(C#N)c1nc(-c2cccc3[nH]ccc23)nc2c1OCC1COCCN21 | 7d25fc622f8446d89b2c879f91b6ce576dd4bf2a5e103c0c73ac579c811c11ba | [
"CNc1nc2ccc(Cl)cc2n1-c1nc2c(c(C3(S(C)(=O)=O)CCC3)n1)OC[C@@H]1COCCN21",
"CN1CCC(c2nc(-c3cccc4[nH]ccc34)nc3c2OCC2COCCN32)(S(C)(=O)=O)CC1",
"CC(C)(c1nc(-c2c(F)ccc3[nH]ccc23)nc2c1OC[C@H]1COCCN21)S(C)(=O)=O",
"CC(C)(c1nc(-[n+]2c(N3CCOCC3)[nH]c3ccccc32)nc2c1OC[C@@H]1COCCN21)S(C)(=O)=O",
"CS(=O)(=O)C1(c2nc(-c3ccc(... | [
"42d6125dbb54afbea1ee1c5ddef90b040159cdba8f84814243412641c8b3929e",
"1ca3796bab3aead46ca63dafc92c5a542780f03ce0fb4d86db2b17d00e18a8ca",
"42e7dfab09ca414733303c37546da39d8fc366a1270f344d064b4236ba84c923",
"8dd179221be4d6e4a74df23dfda36c75c691f13135a9dbc4665e6d3fe13c769d",
"8cdaecab87e5ac55bb3bfb9993db1fc3006... | 1.618333 |
chembl:1642440 | CS(=O)(=O)C1(c2nc(-c3cccc4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CCNCC1 | babb9db5ab81c6049b1a688c73b7afcafdc4bf5b1cb246e39c927a929a6fa4bc | [
"CNc1nc2ccc(Cl)cc2n1-c1nc2c(c(C3(S(C)(=O)=O)CCC3)n1)OC[C@@H]1COCCN21",
"CN1CCC(c2nc(-c3cccc4[nH]ccc34)nc3c2OCC2COCCN32)(S(C)(=O)=O)CC1",
"CC(C)(c1nc(-c2c(F)ccc3[nH]ccc23)nc2c1OC[C@H]1COCCN21)S(C)(=O)=O",
"CC(C)(c1nc(-[n+]2c(N3CCOCC3)[nH]c3ccccc32)nc2c1OC[C@@H]1COCCN21)S(C)(=O)=O",
"CS(=O)(=O)C1(c2nc(-c3ccc(... | [
"42d6125dbb54afbea1ee1c5ddef90b040159cdba8f84814243412641c8b3929e",
"1ca3796bab3aead46ca63dafc92c5a542780f03ce0fb4d86db2b17d00e18a8ca",
"42e7dfab09ca414733303c37546da39d8fc366a1270f344d064b4236ba84c923",
"8dd179221be4d6e4a74df23dfda36c75c691f13135a9dbc4665e6d3fe13c769d",
"8cdaecab87e5ac55bb3bfb9993db1fc3006... | 1.615667 |
chembl:1642440 | CS(=O)(=O)C1(c2nc(-c3cccc4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CCNCC1 | babb9db5ab81c6049b1a688c73b7afcafdc4bf5b1cb246e39c927a929a6fa4bc | [
"CS(=O)(=O)C1(c2nc(-c3cc(F)cc4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CCC1",
"CNc1nc2ccccc2n1-c1nc2c(c(C3(S(C)(=O)=O)CCOCC3)n1)OCC1COCCN21",
"CS(=O)(=O)C1(c2nc(-c3c(F)ccc4[nH]ccc34)nc3c2OCC2COCCN32)CCOCC1",
"CS(=O)(=O)C1(c2nc(-c3cccc4[nH]ccc34)nc3c2OC[C@H]2COCCN32)CCOCC1",
"CS(=O)(=O)C1(c2nc(-c3cccc4[nH]ccc34)nc3c2... | [
"ee8833b47a859a127c7f9c789cd444d4ed21cac1af8fb334caa91f53a87c7c82",
"6f66856f59a539982a42faccb70ee588861c92c93fb88987dace44202b2c7cde",
"0a8328a864aeac035eec975790458641e3e164d7b192c8d79a1cdfdb97a729bd",
"5c55005252bc3e56644c9402bc963f9e94ea4afc42535bd781a98663dddd1377",
"e29a6f52e96393036eed3136badb74960cd... | 1.615667 |
chembl:1642440 | CC1(c2nc(-c3cccc4[nH]ccc34)nc3c2OCC2COCCN32)CCCS1(=O)=O | 66feda07aff3eeb311abd212867159b5b99c1964863b86d01f468a72587809f2 | [
"CS(=O)(=O)C1(c2nc(-c3cc(F)cc4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CCC1",
"CNc1nc2ccccc2n1-c1nc2c(c(C3(S(C)(=O)=O)CCOCC3)n1)OCC1COCCN21",
"CS(=O)(=O)C1(c2nc(-c3c(F)ccc4[nH]ccc34)nc3c2OCC2COCCN32)CCOCC1",
"CS(=O)(=O)C1(c2nc(-c3cccc4[nH]ccc34)nc3c2OC[C@H]2COCCN32)CCOCC1",
"CS(=O)(=O)C1(c2nc(-c3cccc4[nH]ccc34)nc3c2... | [
"ee8833b47a859a127c7f9c789cd444d4ed21cac1af8fb334caa91f53a87c7c82",
"6f66856f59a539982a42faccb70ee588861c92c93fb88987dace44202b2c7cde",
"0a8328a864aeac035eec975790458641e3e164d7b192c8d79a1cdfdb97a729bd",
"5c55005252bc3e56644c9402bc963f9e94ea4afc42535bd781a98663dddd1377",
"e29a6f52e96393036eed3136badb74960cd... | 1.614 |
chembl:1642440 | CC1(c2nc(-c3cccc4[nH]ccc34)nc3c2OCC2COCCN32)CCCS1(=O)=O | 66feda07aff3eeb311abd212867159b5b99c1964863b86d01f468a72587809f2 | [
"CNc1nc2ccc(Cl)cc2n1-c1nc2c(c(C3(S(C)(=O)=O)CC3)n1)OC[C@@H]1COCCN21",
"CS(=O)(=O)C1(c2nc(-c3cccc4[nH]ccc34)nc3c2OCC[C@@H]2COCCN32)CCOCC1",
"CN(C)c1nc2ccccc2n1-c1nc2c(c(C(C)(C)S(C)(=O)=O)n1)OC[C@@H]1COCCN21",
"CNc1nc2ccc(C#N)cc2n1-c1nc2c(c(C(C)(C)S(C)(=O)=O)n1)OC[C@@H]1COCCN21",
"CNc1nc2ccc(Cl)cc2n1-c1nc2c(c... | [
"f0a3ec77434238044316b46a92afde6436cf8e17b07dc7ad7e5671f5db5f0077",
"148cd8c877930694e6393e56dfad3d55dd4186ed4ed25841ceb0da94fdce06cb",
"5955d6632bb6ce9ffe56064a3ef71b513884fb2704a91a2916c6bb3ef796d8ef",
"0374f68e7cf9625d43a2a2e09900c9f286563530194f2d72e6d7ea49993addad",
"42d6125dbb54afbea1ee1c5ddef90b04015... | 1.614 |
chembl:1642440 | c1cc(-c2nc(-c3cccc4[nH]ccc34)c3c(n2)N2CCOCC2CO3)c2cc[nH]c2c1 | f08d34c619f934dfca50150d8e9f251c83e78b3df949a4c7810d2b320f813f0d | [
"CNc1nc2ccc(Cl)cc2n1-c1nc2c(c(C3(S(C)(=O)=O)CC3)n1)OC[C@@H]1COCCN21",
"CS(=O)(=O)C1(c2nc(-c3cccc4[nH]ccc34)nc3c2OCC[C@@H]2COCCN32)CCOCC1",
"CN(C)c1nc2ccccc2n1-c1nc2c(c(C(C)(C)S(C)(=O)=O)n1)OC[C@@H]1COCCN21",
"CNc1nc2ccc(C#N)cc2n1-c1nc2c(c(C(C)(C)S(C)(=O)=O)n1)OC[C@@H]1COCCN21",
"CNc1nc2ccc(Cl)cc2n1-c1nc2c(c... | [
"f0a3ec77434238044316b46a92afde6436cf8e17b07dc7ad7e5671f5db5f0077",
"148cd8c877930694e6393e56dfad3d55dd4186ed4ed25841ceb0da94fdce06cb",
"5955d6632bb6ce9ffe56064a3ef71b513884fb2704a91a2916c6bb3ef796d8ef",
"0374f68e7cf9625d43a2a2e09900c9f286563530194f2d72e6d7ea49993addad",
"42d6125dbb54afbea1ee1c5ddef90b04015... | 1.612667 |
chembl:1642440 | c1cc(-c2nc(-c3cccc4[nH]ccc34)c3c(n2)N2CCOCC2CO3)c2cc[nH]c2c1 | f08d34c619f934dfca50150d8e9f251c83e78b3df949a4c7810d2b320f813f0d | [
"CC(C)(c1nc(-[n+]2c(N3CCOCC3)[nH]c3ccccc32)nc2c1OC[C@@H]1COCCN21)S(C)(=O)=O",
"CS(=O)(=O)C1(c2nc(-c3ccc(F)c4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CCOCC1",
"CS(=O)(=O)C1(c2nc(-c3ccc(F)c4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CCC1",
"CS(=O)(=O)c1cccc(-c2nc(-c3cccc4[nH]ccc34)nc3c2OCC2COCCN32)c1",
"CS(=O)(=O)C1(c2nc(-c3cc(F... | [
"8dd179221be4d6e4a74df23dfda36c75c691f13135a9dbc4665e6d3fe13c769d",
"8cdaecab87e5ac55bb3bfb9993db1fc3006bb480ad43b8eddfaadbfc00f591a1",
"c41ea8840bdf5a673989eeec16aed0c6aeccd6449ec76c7fc219e9b363fe3021",
"90da1dbf138f3f17a29e4efdf2482ea16a01e79c79a0048bc3a21335617ba6bc",
"ee8833b47a859a127c7f9c789cd444d4ed2... | 1.612667 |
chembl:1642440 | COc1cc(-c2nc3c(c(C4(S(C)(=O)=O)CCOCC4)n2)OC[C@@H]2COCCN32)c2cc[nH]c2c1 | 708140797d43510bc15c9cba6af7e786342055995ba400b264a896d98706c19f | [
"CC(C)(c1nc(-[n+]2c(N3CCOCC3)[nH]c3ccccc32)nc2c1OC[C@@H]1COCCN21)S(C)(=O)=O",
"CS(=O)(=O)C1(c2nc(-c3ccc(F)c4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CCOCC1",
"CS(=O)(=O)C1(c2nc(-c3ccc(F)c4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CCC1",
"CS(=O)(=O)c1cccc(-c2nc(-c3cccc4[nH]ccc34)nc3c2OCC2COCCN32)c1",
"CS(=O)(=O)C1(c2nc(-c3cc(F... | [
"8dd179221be4d6e4a74df23dfda36c75c691f13135a9dbc4665e6d3fe13c769d",
"8cdaecab87e5ac55bb3bfb9993db1fc3006bb480ad43b8eddfaadbfc00f591a1",
"c41ea8840bdf5a673989eeec16aed0c6aeccd6449ec76c7fc219e9b363fe3021",
"90da1dbf138f3f17a29e4efdf2482ea16a01e79c79a0048bc3a21335617ba6bc",
"ee8833b47a859a127c7f9c789cd444d4ed2... | 1.612 |
chembl:1642440 | COc1cc(-c2nc3c(c(C4(S(C)(=O)=O)CCOCC4)n2)OC[C@@H]2COCCN32)c2cc[nH]c2c1 | 708140797d43510bc15c9cba6af7e786342055995ba400b264a896d98706c19f | [
"CS(=O)(=O)C1(c2nc(-c3cccc4[nH]ccc34)nc3c2OC[C@H]2COCCN32)CCOCC1",
"CS(=O)(=O)C1(c2nc(-c3cccc4[nH]ccc34)nc3c2OCC[C@H]2COCCN32)CCOCC1",
"CS(=O)(=O)C1(c2nc(-c3ccnc4[nH]ccc34)nc3c2OCC2COCCN32)CCOCC1",
"CS(=O)(=O)C1(c2nc(-c3ccc(F)c4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CC1",
"CNc1nc2ccc(Cl)cc2n1-c1nc2c(c(C3(S(C)(=O)=... | [
"5c55005252bc3e56644c9402bc963f9e94ea4afc42535bd781a98663dddd1377",
"e29a6f52e96393036eed3136badb74960cd62a5872a348a16b1827abe94f2135",
"2a6c880caf11eae99fdb0a9340e91eb3be92494229178cc3365999a80d190cee",
"7ee2658fc92ef644840578c197b93423e586d24e09388e1ddf2621949bfaa769",
"f0a3ec77434238044316b46a92afde6436c... | 1.612 |
chembl:1642440 | CNc1nc2cc(Cl)ccc2n1-c1nc2c(c(C(C)(C)S(C)(=O)=O)n1)OC[C@@H]1COCCN21 | 50c1c676edfd36c8f40ceaf8ab8e523125f5673cfc2ba9a7caa59c38a2573998 | [
"CS(=O)(=O)C1(c2nc(-c3cccc4[nH]ccc34)nc3c2OC[C@H]2COCCN32)CCOCC1",
"CS(=O)(=O)C1(c2nc(-c3cccc4[nH]ccc34)nc3c2OCC[C@H]2COCCN32)CCOCC1",
"CS(=O)(=O)C1(c2nc(-c3ccnc4[nH]ccc34)nc3c2OCC2COCCN32)CCOCC1",
"CS(=O)(=O)C1(c2nc(-c3ccc(F)c4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CC1",
"CNc1nc2ccc(Cl)cc2n1-c1nc2c(c(C3(S(C)(=O)=... | [
"5c55005252bc3e56644c9402bc963f9e94ea4afc42535bd781a98663dddd1377",
"e29a6f52e96393036eed3136badb74960cd62a5872a348a16b1827abe94f2135",
"2a6c880caf11eae99fdb0a9340e91eb3be92494229178cc3365999a80d190cee",
"7ee2658fc92ef644840578c197b93423e586d24e09388e1ddf2621949bfaa769",
"f0a3ec77434238044316b46a92afde6436c... | 1.61 |
chembl:1642440 | CNc1nc2cc(Cl)ccc2n1-c1nc2c(c(C(C)(C)S(C)(=O)=O)n1)OC[C@@H]1COCCN21 | 50c1c676edfd36c8f40ceaf8ab8e523125f5673cfc2ba9a7caa59c38a2573998 | [
"CNc1nc2ccc(C#N)cc2n1-c1nc2c(c(C(C)(C)S(C)(=O)=O)n1)OC[C@@H]1COCCN21",
"CNc1nc2ccc(Cl)cc2n1-c1nc2c(c(C3(S(C)(=O)=O)CCC3)n1)OC[C@@H]1COCCN21",
"CN1CCC(c2nc(-c3cccc4[nH]ccc34)nc3c2OCC2COCCN32)(S(C)(=O)=O)CC1",
"CC(C)(c1nc(-c2c(F)ccc3[nH]ccc23)nc2c1OC[C@H]1COCCN21)S(C)(=O)=O",
"CC(C)(c1nc(-[n+]2c(N3CCOCC3)[nH]... | [
"0374f68e7cf9625d43a2a2e09900c9f286563530194f2d72e6d7ea49993addad",
"42d6125dbb54afbea1ee1c5ddef90b040159cdba8f84814243412641c8b3929e",
"1ca3796bab3aead46ca63dafc92c5a542780f03ce0fb4d86db2b17d00e18a8ca",
"42e7dfab09ca414733303c37546da39d8fc366a1270f344d064b4236ba84c923",
"8dd179221be4d6e4a74df23dfda36c75c69... | 1.61 |
chembl:1642440 | CCNc1nc2ccccc2n1-c1nc2c(c(C(C)(C)S(C)(=O)=O)n1)OC[C@@H]1COCCN21 | 6426d251959dfe8090cda32610bb4a31bd7a560f78269f000d95d72c02fc3860 | [
"CNc1nc2ccc(C#N)cc2n1-c1nc2c(c(C(C)(C)S(C)(=O)=O)n1)OC[C@@H]1COCCN21",
"CNc1nc2ccc(Cl)cc2n1-c1nc2c(c(C3(S(C)(=O)=O)CCC3)n1)OC[C@@H]1COCCN21",
"CN1CCC(c2nc(-c3cccc4[nH]ccc34)nc3c2OCC2COCCN32)(S(C)(=O)=O)CC1",
"CC(C)(c1nc(-c2c(F)ccc3[nH]ccc23)nc2c1OC[C@H]1COCCN21)S(C)(=O)=O",
"CC(C)(c1nc(-[n+]2c(N3CCOCC3)[nH]... | [
"0374f68e7cf9625d43a2a2e09900c9f286563530194f2d72e6d7ea49993addad",
"42d6125dbb54afbea1ee1c5ddef90b040159cdba8f84814243412641c8b3929e",
"1ca3796bab3aead46ca63dafc92c5a542780f03ce0fb4d86db2b17d00e18a8ca",
"42e7dfab09ca414733303c37546da39d8fc366a1270f344d064b4236ba84c923",
"8dd179221be4d6e4a74df23dfda36c75c69... | 1.61 |
chembl:1642440 | CCNc1nc2ccccc2n1-c1nc2c(c(C(C)(C)S(C)(=O)=O)n1)OC[C@@H]1COCCN21 | 6426d251959dfe8090cda32610bb4a31bd7a560f78269f000d95d72c02fc3860 | [
"CS(=O)(=O)c1cccc(-c2nc(-c3cccc4[nH]ccc34)nc3c2OCC2COCCN32)c1",
"CS(=O)(=O)C1(c2nc(-c3cc(F)cc4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CCC1",
"CNc1nc2ccccc2n1-c1nc2c(c(C3(S(C)(=O)=O)CCOCC3)n1)OCC1COCCN21",
"CS(=O)(=O)C1(c2nc(-c3c(F)ccc4[nH]ccc34)nc3c2OCC2COCCN32)CCOCC1",
"CS(=O)(=O)C1(c2nc(-c3cccc4[nH]ccc34)nc3c2OC[... | [
"90da1dbf138f3f17a29e4efdf2482ea16a01e79c79a0048bc3a21335617ba6bc",
"ee8833b47a859a127c7f9c789cd444d4ed21cac1af8fb334caa91f53a87c7c82",
"6f66856f59a539982a42faccb70ee588861c92c93fb88987dace44202b2c7cde",
"0a8328a864aeac035eec975790458641e3e164d7b192c8d79a1cdfdb97a729bd",
"5c55005252bc3e56644c9402bc963f9e94e... | 1.61 |
chembl:1642440 | CS(=O)(=O)C1(c2nc(-c3cccc4[nH]ccc34)nc3c2OCC2COCCN32)CC1 | b4b4429763cdf81337dad99d088e27ae1cf3396ee4d06f291b47c36103c074c4 | [
"CS(=O)(=O)c1cccc(-c2nc(-c3cccc4[nH]ccc34)nc3c2OCC2COCCN32)c1",
"CS(=O)(=O)C1(c2nc(-c3cc(F)cc4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CCC1",
"CNc1nc2ccccc2n1-c1nc2c(c(C3(S(C)(=O)=O)CCOCC3)n1)OCC1COCCN21",
"CS(=O)(=O)C1(c2nc(-c3c(F)ccc4[nH]ccc34)nc3c2OCC2COCCN32)CCOCC1",
"CS(=O)(=O)C1(c2nc(-c3cccc4[nH]ccc34)nc3c2OC[... | [
"90da1dbf138f3f17a29e4efdf2482ea16a01e79c79a0048bc3a21335617ba6bc",
"ee8833b47a859a127c7f9c789cd444d4ed21cac1af8fb334caa91f53a87c7c82",
"6f66856f59a539982a42faccb70ee588861c92c93fb88987dace44202b2c7cde",
"0a8328a864aeac035eec975790458641e3e164d7b192c8d79a1cdfdb97a729bd",
"5c55005252bc3e56644c9402bc963f9e94e... | 1.608667 |
chembl:1642440 | CS(=O)(=O)C1(c2nc(-c3cccc4[nH]ccc34)nc3c2OCC2COCCN32)CC1 | b4b4429763cdf81337dad99d088e27ae1cf3396ee4d06f291b47c36103c074c4 | [
"CS(=O)(=O)C1(c2nc(-c3ccc(F)c4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CC1",
"CNc1nc2ccc(Cl)cc2n1-c1nc2c(c(C3(S(C)(=O)=O)CC3)n1)OC[C@@H]1COCCN21",
"CS(=O)(=O)C1(c2nc(-c3cccc4[nH]ccc34)nc3c2OCC[C@@H]2COCCN32)CCOCC1",
"CN(C)c1nc2ccccc2n1-c1nc2c(c(C(C)(C)S(C)(=O)=O)n1)OC[C@@H]1COCCN21",
"CNc1nc2ccc(C#N)cc2n1-c1nc2c(c(C... | [
"7ee2658fc92ef644840578c197b93423e586d24e09388e1ddf2621949bfaa769",
"f0a3ec77434238044316b46a92afde6436cf8e17b07dc7ad7e5671f5db5f0077",
"148cd8c877930694e6393e56dfad3d55dd4186ed4ed25841ceb0da94fdce06cb",
"5955d6632bb6ce9ffe56064a3ef71b513884fb2704a91a2916c6bb3ef796d8ef",
"0374f68e7cf9625d43a2a2e09900c9f2865... | 1.608667 |
chembl:1642440 | CS(=O)(=O)C1(c2nc(-c3cccc4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CC1 | 21e611c75869e66b15ffc44a66c6e6ce8a57d309354cd72f1deb2241059ae943 | [
"CS(=O)(=O)C1(c2nc(-c3ccc(F)c4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CC1",
"CNc1nc2ccc(Cl)cc2n1-c1nc2c(c(C3(S(C)(=O)=O)CC3)n1)OC[C@@H]1COCCN21",
"CS(=O)(=O)C1(c2nc(-c3cccc4[nH]ccc34)nc3c2OCC[C@@H]2COCCN32)CCOCC1",
"CN(C)c1nc2ccccc2n1-c1nc2c(c(C(C)(C)S(C)(=O)=O)n1)OC[C@@H]1COCCN21",
"CNc1nc2ccc(C#N)cc2n1-c1nc2c(c(C... | [
"7ee2658fc92ef644840578c197b93423e586d24e09388e1ddf2621949bfaa769",
"f0a3ec77434238044316b46a92afde6436cf8e17b07dc7ad7e5671f5db5f0077",
"148cd8c877930694e6393e56dfad3d55dd4186ed4ed25841ceb0da94fdce06cb",
"5955d6632bb6ce9ffe56064a3ef71b513884fb2704a91a2916c6bb3ef796d8ef",
"0374f68e7cf9625d43a2a2e09900c9f2865... | 1.608333 |
chembl:1642440 | CS(=O)(=O)C1(c2nc(-c3cccc4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CC1 | 21e611c75869e66b15ffc44a66c6e6ce8a57d309354cd72f1deb2241059ae943 | [
"CC(C)(c1nc(-c2c(F)ccc3[nH]ccc23)nc2c1OC[C@H]1COCCN21)S(C)(=O)=O",
"CC(C)(c1nc(-[n+]2c(N3CCOCC3)[nH]c3ccccc32)nc2c1OC[C@@H]1COCCN21)S(C)(=O)=O",
"CS(=O)(=O)C1(c2nc(-c3ccc(F)c4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CCOCC1",
"CS(=O)(=O)C1(c2nc(-c3ccc(F)c4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CCC1",
"CS(=O)(=O)c1cccc(-c2nc... | [
"42e7dfab09ca414733303c37546da39d8fc366a1270f344d064b4236ba84c923",
"8dd179221be4d6e4a74df23dfda36c75c691f13135a9dbc4665e6d3fe13c769d",
"8cdaecab87e5ac55bb3bfb9993db1fc3006bb480ad43b8eddfaadbfc00f591a1",
"c41ea8840bdf5a673989eeec16aed0c6aeccd6449ec76c7fc219e9b363fe3021",
"90da1dbf138f3f17a29e4efdf2482ea16a0... | 1.608333 |
chembl:1642440 | CS(=O)(=O)C1(c2nc(-c3cc(C(F)(F)F)cc4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CC1 | 9c125fd20307b37032a7850a2548b5dab46f6b6be9b4999c1c891dce73082d23 | [
"CC(C)(c1nc(-c2c(F)ccc3[nH]ccc23)nc2c1OC[C@H]1COCCN21)S(C)(=O)=O",
"CC(C)(c1nc(-[n+]2c(N3CCOCC3)[nH]c3ccccc32)nc2c1OC[C@@H]1COCCN21)S(C)(=O)=O",
"CS(=O)(=O)C1(c2nc(-c3ccc(F)c4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CCOCC1",
"CS(=O)(=O)C1(c2nc(-c3ccc(F)c4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CCC1",
"CS(=O)(=O)c1cccc(-c2nc... | [
"42e7dfab09ca414733303c37546da39d8fc366a1270f344d064b4236ba84c923",
"8dd179221be4d6e4a74df23dfda36c75c691f13135a9dbc4665e6d3fe13c769d",
"8cdaecab87e5ac55bb3bfb9993db1fc3006bb480ad43b8eddfaadbfc00f591a1",
"c41ea8840bdf5a673989eeec16aed0c6aeccd6449ec76c7fc219e9b363fe3021",
"90da1dbf138f3f17a29e4efdf2482ea16a0... | 1.608 |
chembl:1642440 | CS(=O)(=O)C1(c2nc(-c3cc(C(F)(F)F)cc4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CC1 | 9c125fd20307b37032a7850a2548b5dab46f6b6be9b4999c1c891dce73082d23 | [
"CS(=O)(=O)C1(c2nc(-c3c(F)ccc4[nH]ccc34)nc3c2OCC2COCCN32)CCOCC1",
"CS(=O)(=O)C1(c2nc(-c3cccc4[nH]ccc34)nc3c2OC[C@H]2COCCN32)CCOCC1",
"CS(=O)(=O)C1(c2nc(-c3cccc4[nH]ccc34)nc3c2OCC[C@H]2COCCN32)CCOCC1",
"CS(=O)(=O)C1(c2nc(-c3ccnc4[nH]ccc34)nc3c2OCC2COCCN32)CCOCC1",
"CS(=O)(=O)C1(c2nc(-c3ccc(F)c4[nH]ccc34)nc3c... | [
"0a8328a864aeac035eec975790458641e3e164d7b192c8d79a1cdfdb97a729bd",
"5c55005252bc3e56644c9402bc963f9e94ea4afc42535bd781a98663dddd1377",
"e29a6f52e96393036eed3136badb74960cd62a5872a348a16b1827abe94f2135",
"2a6c880caf11eae99fdb0a9340e91eb3be92494229178cc3365999a80d190cee",
"7ee2658fc92ef644840578c197b93423e58... | 1.608 |
chembl:1642440 | CC(C)(c1nc(-c2cccc3[nH]ccc23)nc2c1OCC[C@@H]1COCCN21)S(C)(=O)=O | 500cf5b605b1d4da7ed28062b8a18f92d8d28012efb8c7e325cd46e0610d7825 | [
"CS(=O)(=O)C1(c2nc(-c3c(F)ccc4[nH]ccc34)nc3c2OCC2COCCN32)CCOCC1",
"CS(=O)(=O)C1(c2nc(-c3cccc4[nH]ccc34)nc3c2OC[C@H]2COCCN32)CCOCC1",
"CS(=O)(=O)C1(c2nc(-c3cccc4[nH]ccc34)nc3c2OCC[C@H]2COCCN32)CCOCC1",
"CS(=O)(=O)C1(c2nc(-c3ccnc4[nH]ccc34)nc3c2OCC2COCCN32)CCOCC1",
"CS(=O)(=O)C1(c2nc(-c3ccc(F)c4[nH]ccc34)nc3c... | [
"0a8328a864aeac035eec975790458641e3e164d7b192c8d79a1cdfdb97a729bd",
"5c55005252bc3e56644c9402bc963f9e94ea4afc42535bd781a98663dddd1377",
"e29a6f52e96393036eed3136badb74960cd62a5872a348a16b1827abe94f2135",
"2a6c880caf11eae99fdb0a9340e91eb3be92494229178cc3365999a80d190cee",
"7ee2658fc92ef644840578c197b93423e58... | 1.608 |
chembl:1642440 | CC(C)(c1nc(-c2cccc3[nH]ccc23)nc2c1OCC[C@@H]1COCCN21)S(C)(=O)=O | 500cf5b605b1d4da7ed28062b8a18f92d8d28012efb8c7e325cd46e0610d7825 | [
"CN(C)c1nc2ccccc2n1-c1nc2c(c(C(C)(C)S(C)(=O)=O)n1)OC[C@@H]1COCCN21",
"CNc1nc2ccc(C#N)cc2n1-c1nc2c(c(C(C)(C)S(C)(=O)=O)n1)OC[C@@H]1COCCN21",
"CNc1nc2ccc(Cl)cc2n1-c1nc2c(c(C3(S(C)(=O)=O)CCC3)n1)OC[C@@H]1COCCN21",
"CN1CCC(c2nc(-c3cccc4[nH]ccc34)nc3c2OCC2COCCN32)(S(C)(=O)=O)CC1",
"CC(C)(c1nc(-c2c(F)ccc3[nH]ccc2... | [
"5955d6632bb6ce9ffe56064a3ef71b513884fb2704a91a2916c6bb3ef796d8ef",
"0374f68e7cf9625d43a2a2e09900c9f286563530194f2d72e6d7ea49993addad",
"42d6125dbb54afbea1ee1c5ddef90b040159cdba8f84814243412641c8b3929e",
"1ca3796bab3aead46ca63dafc92c5a542780f03ce0fb4d86db2b17d00e18a8ca",
"42e7dfab09ca414733303c37546da39d8fc... | 1.608 |
chembl:1642440 | CNc1nc2ccccc2n1-c1nc2c(c(C(C)(C)S(C)(=O)=O)n1)OCC1COCCN21 | 8bd80c37397c80c964e165347eb1abde03c4845cc96d1a2abeefd88ebbb06785 | [
"CN(C)c1nc2ccccc2n1-c1nc2c(c(C(C)(C)S(C)(=O)=O)n1)OC[C@@H]1COCCN21",
"CNc1nc2ccc(C#N)cc2n1-c1nc2c(c(C(C)(C)S(C)(=O)=O)n1)OC[C@@H]1COCCN21",
"CNc1nc2ccc(Cl)cc2n1-c1nc2c(c(C3(S(C)(=O)=O)CCC3)n1)OC[C@@H]1COCCN21",
"CN1CCC(c2nc(-c3cccc4[nH]ccc34)nc3c2OCC2COCCN32)(S(C)(=O)=O)CC1",
"CC(C)(c1nc(-c2c(F)ccc3[nH]ccc2... | [
"5955d6632bb6ce9ffe56064a3ef71b513884fb2704a91a2916c6bb3ef796d8ef",
"0374f68e7cf9625d43a2a2e09900c9f286563530194f2d72e6d7ea49993addad",
"42d6125dbb54afbea1ee1c5ddef90b040159cdba8f84814243412641c8b3929e",
"1ca3796bab3aead46ca63dafc92c5a542780f03ce0fb4d86db2b17d00e18a8ca",
"42e7dfab09ca414733303c37546da39d8fc... | 1.607667 |
chembl:1642440 | CNc1nc2ccccc2n1-c1nc2c(c(C(C)(C)S(C)(=O)=O)n1)OCC1COCCN21 | 8bd80c37397c80c964e165347eb1abde03c4845cc96d1a2abeefd88ebbb06785 | [
"CS(=O)(=O)C1(c2nc(-c3ccc(F)c4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CCC1",
"CS(=O)(=O)c1cccc(-c2nc(-c3cccc4[nH]ccc34)nc3c2OCC2COCCN32)c1",
"CS(=O)(=O)C1(c2nc(-c3cc(F)cc4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CCC1",
"CNc1nc2ccccc2n1-c1nc2c(c(C3(S(C)(=O)=O)CCOCC3)n1)OCC1COCCN21",
"CS(=O)(=O)C1(c2nc(-c3c(F)ccc4[nH]ccc34)nc... | [
"c41ea8840bdf5a673989eeec16aed0c6aeccd6449ec76c7fc219e9b363fe3021",
"90da1dbf138f3f17a29e4efdf2482ea16a01e79c79a0048bc3a21335617ba6bc",
"ee8833b47a859a127c7f9c789cd444d4ed21cac1af8fb334caa91f53a87c7c82",
"6f66856f59a539982a42faccb70ee588861c92c93fb88987dace44202b2c7cde",
"0a8328a864aeac035eec975790458641e3e... | 1.607667 |
chembl:1642440 | CNc1nc2ccccc2n1-c1nc2c(c(C(C)(C)S(C)(=O)=O)n1)OCCC1COCCN21 | 2e24c75882b4d51798e11c3eced0a998474775aabf52239a2a2697ee4005edee | [
"CS(=O)(=O)C1(c2nc(-c3ccc(F)c4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CCC1",
"CS(=O)(=O)c1cccc(-c2nc(-c3cccc4[nH]ccc34)nc3c2OCC2COCCN32)c1",
"CS(=O)(=O)C1(c2nc(-c3cc(F)cc4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CCC1",
"CNc1nc2ccccc2n1-c1nc2c(c(C3(S(C)(=O)=O)CCOCC3)n1)OCC1COCCN21",
"CS(=O)(=O)C1(c2nc(-c3c(F)ccc4[nH]ccc34)nc... | [
"c41ea8840bdf5a673989eeec16aed0c6aeccd6449ec76c7fc219e9b363fe3021",
"90da1dbf138f3f17a29e4efdf2482ea16a01e79c79a0048bc3a21335617ba6bc",
"ee8833b47a859a127c7f9c789cd444d4ed21cac1af8fb334caa91f53a87c7c82",
"6f66856f59a539982a42faccb70ee588861c92c93fb88987dace44202b2c7cde",
"0a8328a864aeac035eec975790458641e3e... | 1.607667 |
chembl:1642440 | CNc1nc2ccccc2n1-c1nc2c(c(C(C)(C)S(C)(=O)=O)n1)OCCC1COCCN21 | 2e24c75882b4d51798e11c3eced0a998474775aabf52239a2a2697ee4005edee | [
"CS(=O)(=O)C1(c2nc(-c3ccnc4[nH]ccc34)nc3c2OCC2COCCN32)CCOCC1",
"CS(=O)(=O)C1(c2nc(-c3ccc(F)c4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CC1",
"CNc1nc2ccc(Cl)cc2n1-c1nc2c(c(C3(S(C)(=O)=O)CC3)n1)OC[C@@H]1COCCN21",
"CS(=O)(=O)C1(c2nc(-c3cccc4[nH]ccc34)nc3c2OCC[C@@H]2COCCN32)CCOCC1",
"CN(C)c1nc2ccccc2n1-c1nc2c(c(C(C)(C)S(... | [
"2a6c880caf11eae99fdb0a9340e91eb3be92494229178cc3365999a80d190cee",
"7ee2658fc92ef644840578c197b93423e586d24e09388e1ddf2621949bfaa769",
"f0a3ec77434238044316b46a92afde6436cf8e17b07dc7ad7e5671f5db5f0077",
"148cd8c877930694e6393e56dfad3d55dd4186ed4ed25841ceb0da94fdce06cb",
"5955d6632bb6ce9ffe56064a3ef71b51388... | 1.607667 |
chembl:1642440 | CNc1nc2ccccc2n1-c1nc2c(c(C(C)(C)S(C)(=O)=O)n1)OC[C@@H]1COCCN21 | 04473e04e5c2f09c997921f0c95ddae2a2367a433d91b0f1afc2e24645941c7d | [
"CS(=O)(=O)C1(c2nc(-c3ccnc4[nH]ccc34)nc3c2OCC2COCCN32)CCOCC1",
"CS(=O)(=O)C1(c2nc(-c3ccc(F)c4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CC1",
"CNc1nc2ccc(Cl)cc2n1-c1nc2c(c(C3(S(C)(=O)=O)CC3)n1)OC[C@@H]1COCCN21",
"CS(=O)(=O)C1(c2nc(-c3cccc4[nH]ccc34)nc3c2OCC[C@@H]2COCCN32)CCOCC1",
"CN(C)c1nc2ccccc2n1-c1nc2c(c(C(C)(C)S(... | [
"2a6c880caf11eae99fdb0a9340e91eb3be92494229178cc3365999a80d190cee",
"7ee2658fc92ef644840578c197b93423e586d24e09388e1ddf2621949bfaa769",
"f0a3ec77434238044316b46a92afde6436cf8e17b07dc7ad7e5671f5db5f0077",
"148cd8c877930694e6393e56dfad3d55dd4186ed4ed25841ceb0da94fdce06cb",
"5955d6632bb6ce9ffe56064a3ef71b51388... | 1.607333 |
chembl:1642440 | CNc1nc2ccccc2n1-c1nc2c(c(C(C)(C)S(C)(=O)=O)n1)OC[C@@H]1COCCN21 | 04473e04e5c2f09c997921f0c95ddae2a2367a433d91b0f1afc2e24645941c7d | [
"CN1CCC(c2nc(-c3cccc4[nH]ccc34)nc3c2OCC2COCCN32)(S(C)(=O)=O)CC1",
"CC(C)(c1nc(-c2c(F)ccc3[nH]ccc23)nc2c1OC[C@H]1COCCN21)S(C)(=O)=O",
"CC(C)(c1nc(-[n+]2c(N3CCOCC3)[nH]c3ccccc32)nc2c1OC[C@@H]1COCCN21)S(C)(=O)=O",
"CS(=O)(=O)C1(c2nc(-c3ccc(F)c4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CCOCC1",
"CS(=O)(=O)C1(c2nc(-c3ccc(... | [
"1ca3796bab3aead46ca63dafc92c5a542780f03ce0fb4d86db2b17d00e18a8ca",
"42e7dfab09ca414733303c37546da39d8fc366a1270f344d064b4236ba84c923",
"8dd179221be4d6e4a74df23dfda36c75c691f13135a9dbc4665e6d3fe13c769d",
"8cdaecab87e5ac55bb3bfb9993db1fc3006bb480ad43b8eddfaadbfc00f591a1",
"c41ea8840bdf5a673989eeec16aed0c6aec... | 1.607333 |
chembl:1642440 | CS(=O)(=O)C1(c2nc(-c3cc(F)cc4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CCOCC1 | 349bc3353ca4410e9a6d775955333bea56abe63358294ed757e302f3307d7048 | [
"CN1CCC(c2nc(-c3cccc4[nH]ccc34)nc3c2OCC2COCCN32)(S(C)(=O)=O)CC1",
"CC(C)(c1nc(-c2c(F)ccc3[nH]ccc23)nc2c1OC[C@H]1COCCN21)S(C)(=O)=O",
"CC(C)(c1nc(-[n+]2c(N3CCOCC3)[nH]c3ccccc32)nc2c1OC[C@@H]1COCCN21)S(C)(=O)=O",
"CS(=O)(=O)C1(c2nc(-c3ccc(F)c4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CCOCC1",
"CS(=O)(=O)C1(c2nc(-c3ccc(... | [
"1ca3796bab3aead46ca63dafc92c5a542780f03ce0fb4d86db2b17d00e18a8ca",
"42e7dfab09ca414733303c37546da39d8fc366a1270f344d064b4236ba84c923",
"8dd179221be4d6e4a74df23dfda36c75c691f13135a9dbc4665e6d3fe13c769d",
"8cdaecab87e5ac55bb3bfb9993db1fc3006bb480ad43b8eddfaadbfc00f591a1",
"c41ea8840bdf5a673989eeec16aed0c6aec... | 1.603667 |
chembl:1642440 | CS(=O)(=O)C1(c2nc(-c3cc(F)cc4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CCOCC1 | 349bc3353ca4410e9a6d775955333bea56abe63358294ed757e302f3307d7048 | [
"CNc1nc2ccccc2n1-c1nc2c(c(C3(S(C)(=O)=O)CCOCC3)n1)OCC1COCCN21",
"CS(=O)(=O)C1(c2nc(-c3c(F)ccc4[nH]ccc34)nc3c2OCC2COCCN32)CCOCC1",
"CS(=O)(=O)C1(c2nc(-c3cccc4[nH]ccc34)nc3c2OC[C@H]2COCCN32)CCOCC1",
"CS(=O)(=O)C1(c2nc(-c3cccc4[nH]ccc34)nc3c2OCC[C@H]2COCCN32)CCOCC1",
"CS(=O)(=O)C1(c2nc(-c3ccnc4[nH]ccc34)nc3c2O... | [
"6f66856f59a539982a42faccb70ee588861c92c93fb88987dace44202b2c7cde",
"0a8328a864aeac035eec975790458641e3e164d7b192c8d79a1cdfdb97a729bd",
"5c55005252bc3e56644c9402bc963f9e94ea4afc42535bd781a98663dddd1377",
"e29a6f52e96393036eed3136badb74960cd62a5872a348a16b1827abe94f2135",
"2a6c880caf11eae99fdb0a9340e91eb3be9... | 1.603667 |
chembl:1642440 | COc1cc(-c2nc3c(c(C4(S(C)(=O)=O)CCOCC4)n2)OCCC2COCCN32)c2cc[nH]c2c1 | d038fbef38f86572c9dd086c3bc7c6a46c4f75678b17f385fdc6ee5a96974826 | [
"CNc1nc2ccccc2n1-c1nc2c(c(C3(S(C)(=O)=O)CCOCC3)n1)OCC1COCCN21",
"CS(=O)(=O)C1(c2nc(-c3c(F)ccc4[nH]ccc34)nc3c2OCC2COCCN32)CCOCC1",
"CS(=O)(=O)C1(c2nc(-c3cccc4[nH]ccc34)nc3c2OC[C@H]2COCCN32)CCOCC1",
"CS(=O)(=O)C1(c2nc(-c3cccc4[nH]ccc34)nc3c2OCC[C@H]2COCCN32)CCOCC1",
"CS(=O)(=O)C1(c2nc(-c3ccnc4[nH]ccc34)nc3c2O... | [
"6f66856f59a539982a42faccb70ee588861c92c93fb88987dace44202b2c7cde",
"0a8328a864aeac035eec975790458641e3e164d7b192c8d79a1cdfdb97a729bd",
"5c55005252bc3e56644c9402bc963f9e94ea4afc42535bd781a98663dddd1377",
"e29a6f52e96393036eed3136badb74960cd62a5872a348a16b1827abe94f2135",
"2a6c880caf11eae99fdb0a9340e91eb3be9... | 1.603 |
chembl:1642440 | COc1cc(-c2nc3c(c(C4(S(C)(=O)=O)CCOCC4)n2)OCCC2COCCN32)c2cc[nH]c2c1 | d038fbef38f86572c9dd086c3bc7c6a46c4f75678b17f385fdc6ee5a96974826 | [
"CS(=O)(=O)C1(c2nc(-c3cccc4[nH]ccc34)nc3c2OCC[C@@H]2COCCN32)CCOCC1",
"CN(C)c1nc2ccccc2n1-c1nc2c(c(C(C)(C)S(C)(=O)=O)n1)OC[C@@H]1COCCN21",
"CNc1nc2ccc(C#N)cc2n1-c1nc2c(c(C(C)(C)S(C)(=O)=O)n1)OC[C@@H]1COCCN21",
"CNc1nc2ccc(Cl)cc2n1-c1nc2c(c(C3(S(C)(=O)=O)CCC3)n1)OC[C@@H]1COCCN21",
"CN1CCC(c2nc(-c3cccc4[nH]ccc... | [
"148cd8c877930694e6393e56dfad3d55dd4186ed4ed25841ceb0da94fdce06cb",
"5955d6632bb6ce9ffe56064a3ef71b513884fb2704a91a2916c6bb3ef796d8ef",
"0374f68e7cf9625d43a2a2e09900c9f286563530194f2d72e6d7ea49993addad",
"42d6125dbb54afbea1ee1c5ddef90b040159cdba8f84814243412641c8b3929e",
"1ca3796bab3aead46ca63dafc92c5a54278... | 1.603 |
chembl:1642440 | CNc1nc2ccccc2n1-c1nc2c(c(C3(S(C)(=O)=O)CC3)n1)OC[C@@H]1COCCN21 | d5ee1213e41927d9875e695abf4d58fc63050c87a74223d2a9849c5ee163a4ca | [
"CS(=O)(=O)C1(c2nc(-c3cccc4[nH]ccc34)nc3c2OCC[C@@H]2COCCN32)CCOCC1",
"CN(C)c1nc2ccccc2n1-c1nc2c(c(C(C)(C)S(C)(=O)=O)n1)OC[C@@H]1COCCN21",
"CNc1nc2ccc(C#N)cc2n1-c1nc2c(c(C(C)(C)S(C)(=O)=O)n1)OC[C@@H]1COCCN21",
"CNc1nc2ccc(Cl)cc2n1-c1nc2c(c(C3(S(C)(=O)=O)CCC3)n1)OC[C@@H]1COCCN21",
"CN1CCC(c2nc(-c3cccc4[nH]ccc... | [
"148cd8c877930694e6393e56dfad3d55dd4186ed4ed25841ceb0da94fdce06cb",
"5955d6632bb6ce9ffe56064a3ef71b513884fb2704a91a2916c6bb3ef796d8ef",
"0374f68e7cf9625d43a2a2e09900c9f286563530194f2d72e6d7ea49993addad",
"42d6125dbb54afbea1ee1c5ddef90b040159cdba8f84814243412641c8b3929e",
"1ca3796bab3aead46ca63dafc92c5a54278... | 1.602333 |
chembl:1642440 | CNc1nc2ccccc2n1-c1nc2c(c(C3(S(C)(=O)=O)CC3)n1)OC[C@@H]1COCCN21 | d5ee1213e41927d9875e695abf4d58fc63050c87a74223d2a9849c5ee163a4ca | [
"CS(=O)(=O)C1(c2nc(-c3ccc(F)c4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CCOCC1",
"CS(=O)(=O)C1(c2nc(-c3ccc(F)c4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CCC1",
"CS(=O)(=O)c1cccc(-c2nc(-c3cccc4[nH]ccc34)nc3c2OCC2COCCN32)c1",
"CS(=O)(=O)C1(c2nc(-c3cc(F)cc4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CCC1",
"CNc1nc2ccccc2n1-c1nc2c(c(C3(S(C)(=... | [
"8cdaecab87e5ac55bb3bfb9993db1fc3006bb480ad43b8eddfaadbfc00f591a1",
"c41ea8840bdf5a673989eeec16aed0c6aeccd6449ec76c7fc219e9b363fe3021",
"90da1dbf138f3f17a29e4efdf2482ea16a01e79c79a0048bc3a21335617ba6bc",
"ee8833b47a859a127c7f9c789cd444d4ed21cac1af8fb334caa91f53a87c7c82",
"6f66856f59a539982a42faccb70ee588861... | 1.602333 |
chembl:1642440 | CC(C)(c1nc(-c2cccc3[nH]ccc23)nc2c1OC[C@H]1COCCN21)S(C)(=O)=O | 8eae7b84845fb813bee0e660b08f829f4543b0ec318f55771fc975042adab1e7 | [
"CS(=O)(=O)C1(c2nc(-c3ccc(F)c4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CCOCC1",
"CS(=O)(=O)C1(c2nc(-c3ccc(F)c4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CCC1",
"CS(=O)(=O)c1cccc(-c2nc(-c3cccc4[nH]ccc34)nc3c2OCC2COCCN32)c1",
"CS(=O)(=O)C1(c2nc(-c3cc(F)cc4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CCC1",
"CNc1nc2ccccc2n1-c1nc2c(c(C3(S(C)(=... | [
"8cdaecab87e5ac55bb3bfb9993db1fc3006bb480ad43b8eddfaadbfc00f591a1",
"c41ea8840bdf5a673989eeec16aed0c6aeccd6449ec76c7fc219e9b363fe3021",
"90da1dbf138f3f17a29e4efdf2482ea16a01e79c79a0048bc3a21335617ba6bc",
"ee8833b47a859a127c7f9c789cd444d4ed21cac1af8fb334caa91f53a87c7c82",
"6f66856f59a539982a42faccb70ee588861... | 1.602333 |
chembl:1642440 | CC(C)(c1nc(-c2cccc3[nH]ccc23)nc2c1OC[C@H]1COCCN21)S(C)(=O)=O | 8eae7b84845fb813bee0e660b08f829f4543b0ec318f55771fc975042adab1e7 | [
"CS(=O)(=O)C1(c2nc(-c3cccc4[nH]ccc34)nc3c2OCC[C@H]2COCCN32)CCOCC1",
"CS(=O)(=O)C1(c2nc(-c3ccnc4[nH]ccc34)nc3c2OCC2COCCN32)CCOCC1",
"CS(=O)(=O)C1(c2nc(-c3ccc(F)c4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CC1",
"CNc1nc2ccc(Cl)cc2n1-c1nc2c(c(C3(S(C)(=O)=O)CC3)n1)OC[C@@H]1COCCN21",
"CS(=O)(=O)C1(c2nc(-c3cccc4[nH]ccc34)nc... | [
"e29a6f52e96393036eed3136badb74960cd62a5872a348a16b1827abe94f2135",
"2a6c880caf11eae99fdb0a9340e91eb3be92494229178cc3365999a80d190cee",
"7ee2658fc92ef644840578c197b93423e586d24e09388e1ddf2621949bfaa769",
"f0a3ec77434238044316b46a92afde6436cf8e17b07dc7ad7e5671f5db5f0077",
"148cd8c877930694e6393e56dfad3d55dd4... | 1.602333 |
chembl:1642440 | CC(C)(c1nc(-c2ccnc3[nH]ccc23)nc2c1OCC1COCCN21)S(C)(=O)=O | d274f15e66ea53dd5c3c4aa92500bf4cc8a65021260fe95aebb0d0e7cde0496a | [
"CS(=O)(=O)C1(c2nc(-c3cccc4[nH]ccc34)nc3c2OCC[C@H]2COCCN32)CCOCC1",
"CS(=O)(=O)C1(c2nc(-c3ccnc4[nH]ccc34)nc3c2OCC2COCCN32)CCOCC1",
"CS(=O)(=O)C1(c2nc(-c3ccc(F)c4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CC1",
"CNc1nc2ccc(Cl)cc2n1-c1nc2c(c(C3(S(C)(=O)=O)CC3)n1)OC[C@@H]1COCCN21",
"CS(=O)(=O)C1(c2nc(-c3cccc4[nH]ccc34)nc... | [
"e29a6f52e96393036eed3136badb74960cd62a5872a348a16b1827abe94f2135",
"2a6c880caf11eae99fdb0a9340e91eb3be92494229178cc3365999a80d190cee",
"7ee2658fc92ef644840578c197b93423e586d24e09388e1ddf2621949bfaa769",
"f0a3ec77434238044316b46a92afde6436cf8e17b07dc7ad7e5671f5db5f0077",
"148cd8c877930694e6393e56dfad3d55dd4... | 1.602333 |
chembl:1642440 | CC(C)(c1nc(-c2ccnc3[nH]ccc23)nc2c1OCC1COCCN21)S(C)(=O)=O | d274f15e66ea53dd5c3c4aa92500bf4cc8a65021260fe95aebb0d0e7cde0496a | [
"CNc1nc2ccc(Cl)cc2n1-c1nc2c(c(C3(S(C)(=O)=O)CCC3)n1)OC[C@@H]1COCCN21",
"CN1CCC(c2nc(-c3cccc4[nH]ccc34)nc3c2OCC2COCCN32)(S(C)(=O)=O)CC1",
"CC(C)(c1nc(-c2c(F)ccc3[nH]ccc23)nc2c1OC[C@H]1COCCN21)S(C)(=O)=O",
"CC(C)(c1nc(-[n+]2c(N3CCOCC3)[nH]c3ccccc32)nc2c1OC[C@@H]1COCCN21)S(C)(=O)=O",
"CS(=O)(=O)C1(c2nc(-c3ccc(... | [
"42d6125dbb54afbea1ee1c5ddef90b040159cdba8f84814243412641c8b3929e",
"1ca3796bab3aead46ca63dafc92c5a542780f03ce0fb4d86db2b17d00e18a8ca",
"42e7dfab09ca414733303c37546da39d8fc366a1270f344d064b4236ba84c923",
"8dd179221be4d6e4a74df23dfda36c75c691f13135a9dbc4665e6d3fe13c769d",
"8cdaecab87e5ac55bb3bfb9993db1fc3006... | 1.602333 |
chembl:1642440 | CCCNc1nc2ccccc2n1-c1nc2c(c(C(C)(C)S(C)(=O)=O)n1)OC[C@@H]1COCCN21 | a6fd5d2669e193fba7777d55166a226f5b3fb2cdf44523e9d0e9d6941ba0c390 | [
"CNc1nc2ccc(Cl)cc2n1-c1nc2c(c(C3(S(C)(=O)=O)CCC3)n1)OC[C@@H]1COCCN21",
"CN1CCC(c2nc(-c3cccc4[nH]ccc34)nc3c2OCC2COCCN32)(S(C)(=O)=O)CC1",
"CC(C)(c1nc(-c2c(F)ccc3[nH]ccc23)nc2c1OC[C@H]1COCCN21)S(C)(=O)=O",
"CC(C)(c1nc(-[n+]2c(N3CCOCC3)[nH]c3ccccc32)nc2c1OC[C@@H]1COCCN21)S(C)(=O)=O",
"CS(=O)(=O)C1(c2nc(-c3ccc(... | [
"42d6125dbb54afbea1ee1c5ddef90b040159cdba8f84814243412641c8b3929e",
"1ca3796bab3aead46ca63dafc92c5a542780f03ce0fb4d86db2b17d00e18a8ca",
"42e7dfab09ca414733303c37546da39d8fc366a1270f344d064b4236ba84c923",
"8dd179221be4d6e4a74df23dfda36c75c691f13135a9dbc4665e6d3fe13c769d",
"8cdaecab87e5ac55bb3bfb9993db1fc3006... | 1.601333 |
chembl:1642440 | CCCNc1nc2ccccc2n1-c1nc2c(c(C(C)(C)S(C)(=O)=O)n1)OC[C@@H]1COCCN21 | a6fd5d2669e193fba7777d55166a226f5b3fb2cdf44523e9d0e9d6941ba0c390 | [
"CS(=O)(=O)C1(c2nc(-c3cc(F)cc4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CCC1",
"CNc1nc2ccccc2n1-c1nc2c(c(C3(S(C)(=O)=O)CCOCC3)n1)OCC1COCCN21",
"CS(=O)(=O)C1(c2nc(-c3c(F)ccc4[nH]ccc34)nc3c2OCC2COCCN32)CCOCC1",
"CS(=O)(=O)C1(c2nc(-c3cccc4[nH]ccc34)nc3c2OC[C@H]2COCCN32)CCOCC1",
"CS(=O)(=O)C1(c2nc(-c3cccc4[nH]ccc34)nc3c2... | [
"ee8833b47a859a127c7f9c789cd444d4ed21cac1af8fb334caa91f53a87c7c82",
"6f66856f59a539982a42faccb70ee588861c92c93fb88987dace44202b2c7cde",
"0a8328a864aeac035eec975790458641e3e164d7b192c8d79a1cdfdb97a729bd",
"5c55005252bc3e56644c9402bc963f9e94ea4afc42535bd781a98663dddd1377",
"e29a6f52e96393036eed3136badb74960cd... | 1.601333 |
chembl:1642810 | O=C(O)[C@]1(Cc2cccc(Nc3nccs3)n2)CC[C@@H](Oc2cccc(Cl)c2F)CC1 | e3e92dfa0eec0be3520e79c80df5c08e213cadb229980495112e25e18ea58f6f | [
"Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21",
"Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21",
"Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCOCC3)cc(=O)n2c1",
"Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2cc(F)ccc2Oc2ccc3c(cnn3CCO)c2)cc1",
"CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2... | [
"e3a60af5332b098c16636bf11c80e33857d1c032afbc88074743ea5aa7dcaeba",
"31d8e48aa9e90f8af0a255ca93fbdf36478b02c3fdbcc377895cb0b717e7a8fb",
"3c8cd88ba5eb968ec990d8a302a891fee3fe9ac6c1d26cdf0a56bb300104c26f",
"7c03935472a7b29925a0fc13aa463b741aeda6e3bf53f3d3ec8f1ed7d5fc0b36",
"aad8471d5cb45a7060caa5b5e6f1485dc49... | 1.708333 |
chembl:1642810 | O=C(O)[C@]1(Cc2cccc(Nc3nccs3)n2)CC[C@@H](Oc2cccc(Cl)c2F)CC1 | e3e92dfa0eec0be3520e79c80df5c08e213cadb229980495112e25e18ea58f6f | [
"CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F",
"CNC(=O)c1ccc(C)c(-n2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)c1",
"CN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1",
"C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC/1",
"COc1cccc2cc(-c3nc(C4CCC(C(=O)O)CC4)n4ncnc(N)c34)[nH]c12",
"CC[C@H](CO)N... | [
"3df96f47f0d2d7fe81d52bfc46845311d1d5ef4a78198c65eaf343209e015623",
"e243fcfb02649539140ec21c05d25ab734fbc39a03400d61fc127ae68927a70f",
"b35563c00c903da2a0bc49fe285a8e17c21e7243e2c7ccb0feefc921936cfdba",
"e50c25ec36f2e01b89dc10d0f70d939ce6e7421255868ce0f88dbebc8c2a623d",
"b829c94a062a227ad6381eca9a5765bb391... | 1.708333 |
chembl:1642810 | O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1 | 058237bc029ac03eba31bf559fafe14411cd429740778919412af696a05871c9 | [
"CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F",
"CNC(=O)c1ccc(C)c(-n2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)c1",
"CN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1",
"C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC/1",
"COc1cccc2cc(-c3nc(C4CCC(C(=O)O)CC4)n4ncnc(N)c34)[nH]c12",
"CC[C@H](CO)N... | [
"3df96f47f0d2d7fe81d52bfc46845311d1d5ef4a78198c65eaf343209e015623",
"e243fcfb02649539140ec21c05d25ab734fbc39a03400d61fc127ae68927a70f",
"b35563c00c903da2a0bc49fe285a8e17c21e7243e2c7ccb0feefc921936cfdba",
"e50c25ec36f2e01b89dc10d0f70d939ce6e7421255868ce0f88dbebc8c2a623d",
"b829c94a062a227ad6381eca9a5765bb391... | 1.698333 |
chembl:1642810 | O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1 | 058237bc029ac03eba31bf559fafe14411cd429740778919412af696a05871c9 | [
"Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cs1",
"CN1CCN(c2ccc(C(=O)Nc3[nH]nc4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1",
"C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC)CC1",
"COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)on4)c3)c2cc1OC",
"CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)... | [
"3d8e04ad95f9430f5310b505f085698123af87cee559391f4deef18375f0dde4",
"930585787ebcca3fde0f71b5b2dddddcaae1360f0f275b109e3a4a801bab270c",
"c22939ab18570145052de9626fe495e21ae6b8767b875678e95f1ff65b99db21",
"360046e855516eeb5003ca7685ee13fb35f9cc579b60908a2c15eadfff947877",
"c17be51a7eda448ae709df9b5c292944900... | 1.698333 |
chembl:1642810 | CC(C)c1cc(CNc2nc(Nc3cc(C4CC4)[nH]n3)cc(N3CCN(C)CC3)n2)on1 | cc33824915d223f1f9a743467c8f773f4408a72dcdf9721d790867dbafa4f7e3 | [
"Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cs1",
"CN1CCN(c2ccc(C(=O)Nc3[nH]nc4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1",
"C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC)CC1",
"COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)on4)c3)c2cc1OC",
"CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)... | [
"3d8e04ad95f9430f5310b505f085698123af87cee559391f4deef18375f0dde4",
"930585787ebcca3fde0f71b5b2dddddcaae1360f0f275b109e3a4a801bab270c",
"c22939ab18570145052de9626fe495e21ae6b8767b875678e95f1ff65b99db21",
"360046e855516eeb5003ca7685ee13fb35f9cc579b60908a2c15eadfff947877",
"c17be51a7eda448ae709df9b5c292944900... | 1.692333 |
chembl:1642810 | CC(C)c1cc(CNc2nc(Nc3cc(C4CC4)[nH]n3)cc(N3CCN(C)CC3)n2)on1 | cc33824915d223f1f9a743467c8f773f4408a72dcdf9721d790867dbafa4f7e3 | [
"CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C",
"C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1",
"C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1",
"CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1",
"COc1cc2ncnc(Nc3ccc(F)c(Cl)c3... | [
"e945688cb6e6a3a79330181dc6d529a23bbac3a72be07b7a944a272db5201944",
"3a27d9989b316fa56da13fb07a06866b554b7e642c0cd7fdabcdc13f71a50420",
"6eda6ea18bff3743886e52dd38e5525aa4b31ceb856a71550be3061967e81185",
"c88c3ffa8b8677fe68e47ec214b37102ad6af60028a0f7508550f00aae392dc5",
"7b3f5e506f9e12223caf73931e476a60e72... | 1.692333 |
chembl:1642810 | COc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O | 53dd78550fcdd62d1a2cfbf3265e070a31fd7bb63daeb2529958a360d574f786 | [
"CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C",
"C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1",
"C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1",
"CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1",
"COc1cc2ncnc(Nc3ccc(F)c(Cl)c3... | [
"e945688cb6e6a3a79330181dc6d529a23bbac3a72be07b7a944a272db5201944",
"3a27d9989b316fa56da13fb07a06866b554b7e642c0cd7fdabcdc13f71a50420",
"6eda6ea18bff3743886e52dd38e5525aa4b31ceb856a71550be3061967e81185",
"c88c3ffa8b8677fe68e47ec214b37102ad6af60028a0f7508550f00aae392dc5",
"7b3f5e506f9e12223caf73931e476a60e72... | 1.685 |
chembl:1642810 | COc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O | 53dd78550fcdd62d1a2cfbf3265e070a31fd7bb63daeb2529958a360d574f786 | [
"Cc1ncc(-c2ccnc(Nc3ccc(S(C)(=O)=O)cc3)n2)n1C(C)C",
"FC(F)(F)c1ccc(/C=C/c2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)cc1",
"COc1ccc(S(=O)(=O)N(C(C)=O)c2ccccc2/C=C/c2cc[n+]([O-])cc2)cc1",
"CNC(=O)c1cc(COc2nnc(Nc3ccc(Cl)cc3)c3ccoc23)ccn1",
"Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)ccc2C)n(C)n1",
"COc1cc(CCc2cc(NC(=O... | [
"651ecc70ce060187e7f38be070dbcfadcedbe737f25e0cd33389fc8f528303e9",
"4017b39ec954c7e6412ac2f048b9bd94a3c44e8fa782a7d4d58f8b943f034f32",
"0e08714f9f9c9618c308726bc75748b3ec0d4102e127c8e583a058c085c44642",
"bb44ebee361ae294bc6f7f6693c6d1cdd88b91165752839e31ed9f6d243fbf18",
"4497b2e5dfa4f8cf9d1a32ed7569ebf4de2... | 1.685 |
chembl:1642810 | Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)[nH]n1 | b01f9bea480bd3babc79627678e39baa6be106da47b247499d9b74bc69337792 | [
"Cc1ncc(-c2ccnc(Nc3ccc(S(C)(=O)=O)cc3)n2)n1C(C)C",
"FC(F)(F)c1ccc(/C=C/c2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)cc1",
"COc1ccc(S(=O)(=O)N(C(C)=O)c2ccccc2/C=C/c2cc[n+]([O-])cc2)cc1",
"CNC(=O)c1cc(COc2nnc(Nc3ccc(Cl)cc3)c3ccoc23)ccn1",
"Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)ccc2C)n(C)n1",
"COc1cc(CCc2cc(NC(=O... | [
"651ecc70ce060187e7f38be070dbcfadcedbe737f25e0cd33389fc8f528303e9",
"4017b39ec954c7e6412ac2f048b9bd94a3c44e8fa782a7d4d58f8b943f034f32",
"0e08714f9f9c9618c308726bc75748b3ec0d4102e127c8e583a058c085c44642",
"bb44ebee361ae294bc6f7f6693c6d1cdd88b91165752839e31ed9f6d243fbf18",
"4497b2e5dfa4f8cf9d1a32ed7569ebf4de2... | 1.682333 |
chembl:1642810 | Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)[nH]n1 | b01f9bea480bd3babc79627678e39baa6be106da47b247499d9b74bc69337792 | [
"CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1",
"CC[C@@](C)(Nc1ccnc(-c2c[nH]c3ncccc23)n1)C(=O)NCC(F)(F)F",
"CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@@H]1CO",
"CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1",
"O=C(NC1CCNCC1)c1[nH]ncc1NC(=O)c1c(Cl)cccc1Cl",
"Cn1nc... | [
"714d8abb0e50edc4e2143ae9129a6ca280d6fda7c69c211a2e5a593246288ae0",
"076becfcf89f317a77e2e17ca2a09b919a113ce844bd7035ff6e504b56a036e1",
"0f032379461ed1ec42a768b665a272fcb2e9e614293dfddd54692946f096454f",
"aeac5c5e1444765a10035a95b17db4112fb6be34e976e893d6cd043a81ec2bd6",
"45d50009d6d35720ec218be630fe85cecf3... | 1.682333 |
chembl:1642810 | Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1 | 4386fe7da59fbde78c848c4b22659f1594083c3173ad3dc143634799f7d3b421 | [
"CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1",
"CC[C@@](C)(Nc1ccnc(-c2c[nH]c3ncccc23)n1)C(=O)NCC(F)(F)F",
"CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@@H]1CO",
"CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1",
"O=C(NC1CCNCC1)c1[nH]ncc1NC(=O)c1c(Cl)cccc1Cl",
"Cn1nc... | [
"714d8abb0e50edc4e2143ae9129a6ca280d6fda7c69c211a2e5a593246288ae0",
"076becfcf89f317a77e2e17ca2a09b919a113ce844bd7035ff6e504b56a036e1",
"0f032379461ed1ec42a768b665a272fcb2e9e614293dfddd54692946f096454f",
"aeac5c5e1444765a10035a95b17db4112fb6be34e976e893d6cd043a81ec2bd6",
"45d50009d6d35720ec218be630fe85cecf3... | 1.68 |
chembl:1642810 | Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1 | 4386fe7da59fbde78c848c4b22659f1594083c3173ad3dc143634799f7d3b421 | [
"COc1cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2cc1OC[C@@H]1C[C@@H]2CN(C)C[C@@H]2C1",
"C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1",
"CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O",
"Cc1c(NC(=O)OC[C@@H]2COCCN2)cn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12",
"CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn... | [
"df6e7db64b5e4ebda4c91f7b0656381ba412c5102c68afd2c9f524fb7992f761",
"01e35897bcf86c19b6a0d2554734bf7bcd0cf2e39dfc520e1f3ae274204d8b23",
"c45f96a7b8f86f13e57155f59f4462e826e38b4946bf579ce4b37ca64face68e",
"db94a760cc7c82f7cd64a1b5d0cc3c80f41ad44573129ffc68f7e0f2612bb1c9",
"911e9fb471d570ee93287e8499d14aa4fde... | 1.68 |
chembl:1642810 | COC(C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1 | fd20e652dd0ac0e4006d8fc0fbaecd7a14f73ee6741a3d41e427c8716231049b | [
"COc1cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2cc1OC[C@@H]1C[C@@H]2CN(C)C[C@@H]2C1",
"C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1",
"CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O",
"Cc1c(NC(=O)OC[C@@H]2COCCN2)cn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12",
"CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn... | [
"df6e7db64b5e4ebda4c91f7b0656381ba412c5102c68afd2c9f524fb7992f761",
"01e35897bcf86c19b6a0d2554734bf7bcd0cf2e39dfc520e1f3ae274204d8b23",
"c45f96a7b8f86f13e57155f59f4462e826e38b4946bf579ce4b37ca64face68e",
"db94a760cc7c82f7cd64a1b5d0cc3c80f41ad44573129ffc68f7e0f2612bb1c9",
"911e9fb471d570ee93287e8499d14aa4fde... | 1.673667 |
chembl:1642810 | COC(C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1 | fd20e652dd0ac0e4006d8fc0fbaecd7a14f73ee6741a3d41e427c8716231049b | [
"O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1",
"Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1",
"CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1",
"C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCCC(O)=NO)cc23)c1",
"CC(C)(O)CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21",
"COc1cc2nccc(Oc3cc... | [
"01a36158aa9d89703cadaa098b8a35a4597155cc52ba4f00d4db3202f5d5cc67",
"fd8926639e328dcdf2fde5a7a33e3c07328d2e1c63001101e1fe099e7e636dab",
"03fe31dd192cbdbd88f074c7fe225ca564c08113b62bfbad7853d3a4128b7e5e",
"29a51f8dbad658b61ffc5c7b4d9694fc484425b413a70f2ac922fcce74157337",
"06daa516d1e637eafebbfd69981dbe9cc01... | 1.673667 |
chembl:1642810 | CC(=O)NCC(=O)N1[C@@H]2CC[C@H]1c1ccc(Nc3ncc(C(F)(F)F)c(NC4CCC4)n3)cc12 | 0d477b3a60bf416a725a0ccf871135b516bc0cde449d8b7d20c7d416623d8678 | [
"O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1",
"Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1",
"CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1",
"C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCCC(O)=NO)cc23)c1",
"CC(C)(O)CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21",
"COc1cc2nccc(Oc3cc... | [
"01a36158aa9d89703cadaa098b8a35a4597155cc52ba4f00d4db3202f5d5cc67",
"fd8926639e328dcdf2fde5a7a33e3c07328d2e1c63001101e1fe099e7e636dab",
"03fe31dd192cbdbd88f074c7fe225ca564c08113b62bfbad7853d3a4128b7e5e",
"29a51f8dbad658b61ffc5c7b4d9694fc484425b413a70f2ac922fcce74157337",
"06daa516d1e637eafebbfd69981dbe9cc01... | 1.67 |
chembl:1642810 | CC(=O)NCC(=O)N1[C@@H]2CC[C@H]1c1ccc(Nc3ncc(C(F)(F)F)c(NC4CCC4)n3)cc12 | 0d477b3a60bf416a725a0ccf871135b516bc0cde449d8b7d20c7d416623d8678 | [
"CN(C[C@@H]1COCCO1)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1",
"CCn1c(=O)c(-c2cc[nH]n2)cc2c(C)nc(N)nc21",
"CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1",
"C[C@]1(O)C[C@@H](c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c(N)nccn32)C1",
"NC(=O)c1ccc(N(C(N)=O)c2c(F)cccc2F)nc1-c1ccc(F)cc1F",
... | [
"0b8812ce0a20104ad347ea2b78d6ceabe9676382b413574330cb8f9c8f6723b3",
"b15be1250b16fc1b0d877bd41d8cddb982d87e32d4d6100655847bb6dec9577c",
"76003f2212a5de6157ea8a8a92024a61a7b3b368a2b855bc88f6a631cdec4bba",
"5ac110db7bda624169102cf161105ee4e5d01870b178b964d555b1a18447e87e",
"7d599c93a6a9b2b5f672a7239df27caa75c... | 1.67 |
chembl:1642810 | O=C(Nc1c[nH]nc1-c1nc2cc(CN3CCOCC3)ccc2[nH]1)NC1CC1 | 417657c8cffebb6cd7f4c0ab42ef1461fba567069f097bb0972c7a538445d5d7 | [
"CN(C[C@@H]1COCCO1)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1",
"CCn1c(=O)c(-c2cc[nH]n2)cc2c(C)nc(N)nc21",
"CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1",
"C[C@]1(O)C[C@@H](c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c(N)nccn32)C1",
"NC(=O)c1ccc(N(C(N)=O)c2c(F)cccc2F)nc1-c1ccc(F)cc1F",
... | [
"0b8812ce0a20104ad347ea2b78d6ceabe9676382b413574330cb8f9c8f6723b3",
"b15be1250b16fc1b0d877bd41d8cddb982d87e32d4d6100655847bb6dec9577c",
"76003f2212a5de6157ea8a8a92024a61a7b3b368a2b855bc88f6a631cdec4bba",
"5ac110db7bda624169102cf161105ee4e5d01870b178b964d555b1a18447e87e",
"7d599c93a6a9b2b5f672a7239df27caa75c... | 1.668333 |
chembl:1642810 | O=C(Nc1c[nH]nc1-c1nc2cc(CN3CCOCC3)ccc2[nH]1)NC1CC1 | 417657c8cffebb6cd7f4c0ab42ef1461fba567069f097bb0972c7a538445d5d7 | [
"Cn1cc(-c2cnc3ccc4ccc(CS(=O)(=O)NCc5ccccn5)cc4c(=O)c3c2)cn1",
"CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O",
"COCCN1CCN(Cc2ccc(-c3[nH]nc4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)cc2)CC1",
"COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCCCC1",
"COc1ncc(-c2ccc3nccc... | [
"72ea1e66d781a0f079496e3bef986a5e1183db427fede5d1317eeafc10e08771",
"d04e68c50a597e37f2bb5324dc5621c0fe5f88ab962f6754f96229016046a116",
"85f399177c20b548b34af33005a3418c8cfe0218e4afafc0a07e7c8f86496b98",
"dcac9a0357262aca89ad14ee1d2c310cd8cddb6b61266d37979aafcfe3de813f",
"8ef6a5448cc69be027b1a81730b5bdec1ef... | 1.668333 |
chembl:1642810 | COC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 | 288e34d297f3a5a8ac171cc8f2f8e70ffbd6c066da30dcdc52ebaa349bcf8dc4 | [
"Cn1cc(-c2cnc3ccc4ccc(CS(=O)(=O)NCc5ccccn5)cc4c(=O)c3c2)cn1",
"CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O",
"COCCN1CCN(Cc2ccc(-c3[nH]nc4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)cc2)CC1",
"COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCCCC1",
"COc1ncc(-c2ccc3nccc... | [
"72ea1e66d781a0f079496e3bef986a5e1183db427fede5d1317eeafc10e08771",
"d04e68c50a597e37f2bb5324dc5621c0fe5f88ab962f6754f96229016046a116",
"85f399177c20b548b34af33005a3418c8cfe0218e4afafc0a07e7c8f86496b98",
"dcac9a0357262aca89ad14ee1d2c310cd8cddb6b61266d37979aafcfe3de813f",
"8ef6a5448cc69be027b1a81730b5bdec1ef... | 1.665 |
chembl:1642810 | COC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 | 288e34d297f3a5a8ac171cc8f2f8e70ffbd6c066da30dcdc52ebaa349bcf8dc4 | [
"O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1",
"COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)c2cc1OC",
"Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2cc(Oc3ccnc(-c4nc(C(F)(F)F)c[nH]4)c3)ccc21",
"NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1",
"CN1N=C(N)c2cn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c... | [
"69cf91a53b75fa5cc609d65d0bce0add507c6fb4bd9d33a6f12d2dc27fb48ee4",
"68723614d6df0a638724863e9a45347e2a26def000bb6fa7c5ae34d4bf81984b",
"374ae8e42f53831a821378625b3a702787ce0f141ea3647ae8dbdcadc635e8ad",
"6e4b41ac6b38c0250286f0f3a6b8469a3d0ea8ee1b0aa284360af04d116d9821",
"27652572c3e12f1ab5ba64d18489e81ea87... | 1.665 |
chembl:1642810 | CCS(=O)(=O)c1cccc(-c2cc(C(=O)NC3CCN(C)CC3)c(C)c3[nH]c4ncc(C)cc4c23)c1 | 08427e2fb6b299310c137a4b18ba1160c3203e5cb7ed5849b4b9154f583d6b98 | [
"O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1",
"COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)c2cc1OC",
"Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2cc(Oc3ccnc(-c4nc(C(F)(F)F)c[nH]4)c3)ccc21",
"NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1",
"CN1N=C(N)c2cn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c... | [
"69cf91a53b75fa5cc609d65d0bce0add507c6fb4bd9d33a6f12d2dc27fb48ee4",
"68723614d6df0a638724863e9a45347e2a26def000bb6fa7c5ae34d4bf81984b",
"374ae8e42f53831a821378625b3a702787ce0f141ea3647ae8dbdcadc635e8ad",
"6e4b41ac6b38c0250286f0f3a6b8469a3d0ea8ee1b0aa284360af04d116d9821",
"27652572c3e12f1ab5ba64d18489e81ea87... | 1.662333 |
chembl:1642810 | CCS(=O)(=O)c1cccc(-c2cc(C(=O)NC3CCN(C)CC3)c(C)c3[nH]c4ncc(C)cc4c23)c1 | 08427e2fb6b299310c137a4b18ba1160c3203e5cb7ed5849b4b9154f583d6b98 | [
"COc1cccc(Nc2ncnn3ccc(CN4CC[C@@H](N)[C@H](O)C4)c23)c1",
"Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1",
"O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12",
"CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1",
"CNC(=O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F",
"S=C(NCc1ccc2c(c1)OCO2)N1C... | [
"1ed2cc75731577a1c419bd159d6c817aff9ddd9a879e5e029e60bde67a1b0adf",
"8a2a136ddeee92af7e225e9d74b11ff590f4fcb3c7c493abcac418f173925810",
"9f2ba35f113f94a515a7e598191e6527dd11b697d9c24823ebced5ea77e9e253",
"904bdfdbea406de4e5158a994f06176e8fcd69191a25886a2980d177c20676ba",
"4d55ada65156446dd886e89d935369f1c58... | 1.662333 |
chembl:1642810 | C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O | c243b2eb5a6d7512158ddf42d48d861032e97928a3630280dcd6d600ca7c918d | [
"COc1cccc(Nc2ncnn3ccc(CN4CC[C@@H](N)[C@H](O)C4)c23)c1",
"Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1",
"O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12",
"CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1",
"CNC(=O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F",
"S=C(NCc1ccc2c(c1)OCO2)N1C... | [
"1ed2cc75731577a1c419bd159d6c817aff9ddd9a879e5e029e60bde67a1b0adf",
"8a2a136ddeee92af7e225e9d74b11ff590f4fcb3c7c493abcac418f173925810",
"9f2ba35f113f94a515a7e598191e6527dd11b697d9c24823ebced5ea77e9e253",
"904bdfdbea406de4e5158a994f06176e8fcd69191a25886a2980d177c20676ba",
"4d55ada65156446dd886e89d935369f1c58... | 1.661667 |
chembl:1642810 | C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O | c243b2eb5a6d7512158ddf42d48d861032e97928a3630280dcd6d600ca7c918d | [
"O=C(NOCCO)c1cc(CN2OCCCC2=O)c(F)c(F)c1Nc1ccc(I)cc1F",
"CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1",
"COC1C(=O)C(C)C[C@H](C)/C=C/C=C/C=C(\\C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCCC2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)C(C)=CC(C)[C@H]1O",
"C=c1c(C(=O)NC... | [
"3d4319f1f7e5bafbd54bafe2313c98bab4c6c51ab5ab07db14dbf199ae631062",
"7de00beb16803c4b299ce715ddbf7c55679280c26de06047ed702a1ef3f25bd9",
"a3c16c008ecfc6c8b840e4e47370824e8b9e1760000b0f42dbebddc65b64400d",
"f1641964c85019c2a256947ac458b0c5f36bfb12927a6e4e88c3309cbf3b0ad2",
"1d622a6751f828a8f5dfa943ae09921de2d... | 1.661667 |
chembl:1642810 | CCN(CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1)CCOP(=O)(O)O | aac798bdd84624cc6cb40903457a9ff95fca1129b7556398cefdc51e4252a0ea | [
"O=C(NOCCO)c1cc(CN2OCCCC2=O)c(F)c(F)c1Nc1ccc(I)cc1F",
"CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1",
"COC1C(=O)C(C)C[C@H](C)/C=C/C=C/C=C(\\C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCCC2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)C(C)=CC(C)[C@H]1O",
"C=c1c(C(=O)NC... | [
"3d4319f1f7e5bafbd54bafe2313c98bab4c6c51ab5ab07db14dbf199ae631062",
"7de00beb16803c4b299ce715ddbf7c55679280c26de06047ed702a1ef3f25bd9",
"a3c16c008ecfc6c8b840e4e47370824e8b9e1760000b0f42dbebddc65b64400d",
"f1641964c85019c2a256947ac458b0c5f36bfb12927a6e4e88c3309cbf3b0ad2",
"1d622a6751f828a8f5dfa943ae09921de2d... | 1.652 |
chembl:1642810 | CCN(CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1)CCOP(=O)(O)O | aac798bdd84624cc6cb40903457a9ff95fca1129b7556398cefdc51e4252a0ea | [
"CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C",
"CN1CCN(c2ccc3[nH]c(-c4c(N)c5c(F)cccc5[nH]c4=O)nc3c2)CC1",
"C[C@@H](Oc1cc(C(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl",
"Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n(C)c1=O",
"N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1",
"CN1CC[C@H](c2c(O)c... | [
"016d9f2838af66c0dbd6a047e91a7ab5079f361eb50dbab4cbf9d44312a25880",
"77bbd8611043cf75f296ac175c828903a241ca651347f97323e7048f0f287026",
"9dec7ca64872b014011d9435044d951db8422da05ad2b8a4442e46e61f5b224e",
"c8c916d2e6dcddaea1d75b0f6bb5ed59d21750d000a8f819cb9efa0a7255452f",
"f76a559c2d3bf524ca98a9da3549b969280... | 1.652 |
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