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:1641766 | O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(Cl)cc1C1=CCNCC1 | ec1bdede75f13e259368f266580f419d841de1dd8da7d4419170f756479f077c | [
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)c(Cl)c1",
"O=S(=O)(Nc1cscn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(-n2ccnc2)cc1",
"O=S(=O)(Nc1ccno1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"CC(C)c1ccc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)cc1",
"COc1ccc(N2CCOc3cc(S(=O)(=... | [
"de507080b9ca1179ee5de4c35f57a81572dab8c049e3b81d99937a9c6cdab98b",
"f2451cc18cd4520568ae00b6726fd3b72f5266749982b371bdb6afe1b63ca1a9",
"cc226dd480c56f6f558aa21872d4857e579fbb2e8fe084af5256134757c9d5df",
"f376d75d6e9995deb0a49395166dcbbcbb8d045bc174be08ed59253fe0e382ab",
"9af942d2b887ce23e2e26132ab65f011b8a... | 1.648333 |
chembl:1641766 | O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(Cl)cc1C1=CCNCC1 | ec1bdede75f13e259368f266580f419d841de1dd8da7d4419170f756479f077c | [
"COc1ncc(C(F)(F)F)cc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(Cl)c(F)c1",
"COc1ccc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c(C#N)c1",
"O=S(=O)(Nc1cccnn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"Cc1cc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c(C)cn1",
"NCc1nsc(NS(=O)(=O)c2ccc3c(c2)OCCN... | [
"e595f7212ea064e1a1a23c19f548b5a92ebedec9e05e76f813705bdcc0faad52",
"6b32981838466b5dbb039b0a86b3e8bae570d0649948da5720f5a5713ce089ea",
"b7532e03f84810a654796a2b885af9a9ffd1993c890ea31d6050eeec88c427bf",
"1f231ddeb17e9fdf7b1e641066ddfe0e2e2a25e7978d2bf84bd71b00d990bb97",
"b06270e90bf2ba2b662553544ff0d6ca38c... | 1.648333 |
chembl:1641766 | O=S(=O)(Nc1ncns1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl | 0502897f8539274a620cb536e3745883474198eb221bc4a87c83e8ee15b4868e | [
"COc1ncc(C(F)(F)F)cc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(Cl)c(F)c1",
"COc1ccc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c(C#N)c1",
"O=S(=O)(Nc1cccnn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"Cc1cc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c(C)cn1",
"NCc1nsc(NS(=O)(=O)c2ccc3c(c2)OCCN... | [
"e595f7212ea064e1a1a23c19f548b5a92ebedec9e05e76f813705bdcc0faad52",
"6b32981838466b5dbb039b0a86b3e8bae570d0649948da5720f5a5713ce089ea",
"b7532e03f84810a654796a2b885af9a9ffd1993c890ea31d6050eeec88c427bf",
"1f231ddeb17e9fdf7b1e641066ddfe0e2e2a25e7978d2bf84bd71b00d990bb97",
"b06270e90bf2ba2b662553544ff0d6ca38c... | 1.647 |
chembl:1641766 | O=S(=O)(Nc1ncns1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl | 0502897f8539274a620cb536e3745883474198eb221bc4a87c83e8ee15b4868e | [
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2Cc1ccccc1",
"COc1cncc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c1",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1cccc2cccnc12",
"O=C1COc2cc(S(=O)(=O)Nc3nccs3)ccc2N1c1ccc(C(F)(F)F)cc1F",
"O=S(=O)(Nc1ncccn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"COc1cc(C)c(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc3... | [
"71d0e762c91aa9da2317d8a535f216cbd21c2401a8d4422280838de4eb5340d6",
"e2b3f696ea6f277ca2c27c37d9b4363f5186210ae21c7e36f22d81fe3a38f397",
"cf3ce7e3b12520775cc1031c847b1ba8b1f3b7a89e77897843092f0f7ff10bb2",
"84ee00f8741a9434a68792782a12185701c5ebcebee6cad336f97cca1df4b5ea",
"18f91f3671e46cf3e51436f2b27c888473d... | 1.647 |
chembl:1641766 | O=S(=O)(Nc1ncns1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1-c1cn[nH]c1 | 4c6101fda66d6ed589683fa0ab1e7b1b495e49391202e5caa8945cd04cdfa3a5 | [
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2Cc1ccccc1",
"COc1cncc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c1",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1cccc2cccnc12",
"O=C1COc2cc(S(=O)(=O)Nc3nccs3)ccc2N1c1ccc(C(F)(F)F)cc1F",
"O=S(=O)(Nc1ncccn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"COc1cc(C)c(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc3... | [
"71d0e762c91aa9da2317d8a535f216cbd21c2401a8d4422280838de4eb5340d6",
"e2b3f696ea6f277ca2c27c37d9b4363f5186210ae21c7e36f22d81fe3a38f397",
"cf3ce7e3b12520775cc1031c847b1ba8b1f3b7a89e77897843092f0f7ff10bb2",
"84ee00f8741a9434a68792782a12185701c5ebcebee6cad336f97cca1df4b5ea",
"18f91f3671e46cf3e51436f2b27c888473d... | 1.641333 |
chembl:1641766 | O=S(=O)(Nc1ncns1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1-c1cn[nH]c1 | 4c6101fda66d6ed589683fa0ab1e7b1b495e49391202e5caa8945cd04cdfa3a5 | [
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)c(Cl)c1",
"O=S(=O)(Nc1cscn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(-n2ccnc2)cc1",
"O=S(=O)(Nc1ccno1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"CC(C)c1ccc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)cc1",
"COc1ccc(N2CCOc3cc(S(=O)(=... | [
"de507080b9ca1179ee5de4c35f57a81572dab8c049e3b81d99937a9c6cdab98b",
"f2451cc18cd4520568ae00b6726fd3b72f5266749982b371bdb6afe1b63ca1a9",
"cc226dd480c56f6f558aa21872d4857e579fbb2e8fe084af5256134757c9d5df",
"f376d75d6e9995deb0a49395166dcbbcbb8d045bc174be08ed59253fe0e382ab",
"9af942d2b887ce23e2e26132ab65f011b8a... | 1.641333 |
chembl:1641766 | Cn1nccc1-c1cc(C(F)(F)F)ccc1N1CCOc2cc(S(=O)(=O)Nc3ncns3)ccc21 | 0b4daf7d1e771b2eff94c65c921c11a79f97f67339d2ab655a6661a38ddf5d2f | [
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)c(Cl)c1",
"O=S(=O)(Nc1cscn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(-n2ccnc2)cc1",
"O=S(=O)(Nc1ccno1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"CC(C)c1ccc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)cc1",
"COc1ccc(N2CCOc3cc(S(=O)(=... | [
"de507080b9ca1179ee5de4c35f57a81572dab8c049e3b81d99937a9c6cdab98b",
"f2451cc18cd4520568ae00b6726fd3b72f5266749982b371bdb6afe1b63ca1a9",
"cc226dd480c56f6f558aa21872d4857e579fbb2e8fe084af5256134757c9d5df",
"f376d75d6e9995deb0a49395166dcbbcbb8d045bc174be08ed59253fe0e382ab",
"9af942d2b887ce23e2e26132ab65f011b8a... | 1.641333 |
chembl:1641766 | Cn1nccc1-c1cc(C(F)(F)F)ccc1N1CCOc2cc(S(=O)(=O)Nc3ncns3)ccc21 | 0b4daf7d1e771b2eff94c65c921c11a79f97f67339d2ab655a6661a38ddf5d2f | [
"COc1ncc(C(F)(F)F)cc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(Cl)c(F)c1",
"COc1ccc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c(C#N)c1",
"O=S(=O)(Nc1cccnn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"Cc1cc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c(C)cn1",
"NCc1nsc(NS(=O)(=O)c2ccc3c(c2)OCCN... | [
"e595f7212ea064e1a1a23c19f548b5a92ebedec9e05e76f813705bdcc0faad52",
"6b32981838466b5dbb039b0a86b3e8bae570d0649948da5720f5a5713ce089ea",
"b7532e03f84810a654796a2b885af9a9ffd1993c890ea31d6050eeec88c427bf",
"1f231ddeb17e9fdf7b1e641066ddfe0e2e2a25e7978d2bf84bd71b00d990bb97",
"b06270e90bf2ba2b662553544ff0d6ca38c... | 1.641333 |
chembl:1641766 | O=S(=O)(Nc1ncns1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Br | 0de114f7db4b18f9b9282137ef76cb54aaaf95ffb2e74afd5964d88347c38300 | [
"COc1ncc(C(F)(F)F)cc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(Cl)c(F)c1",
"COc1ccc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c(C#N)c1",
"O=S(=O)(Nc1cccnn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"Cc1cc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c(C)cn1",
"NCc1nsc(NS(=O)(=O)c2ccc3c(c2)OCCN... | [
"e595f7212ea064e1a1a23c19f548b5a92ebedec9e05e76f813705bdcc0faad52",
"6b32981838466b5dbb039b0a86b3e8bae570d0649948da5720f5a5713ce089ea",
"b7532e03f84810a654796a2b885af9a9ffd1993c890ea31d6050eeec88c427bf",
"1f231ddeb17e9fdf7b1e641066ddfe0e2e2a25e7978d2bf84bd71b00d990bb97",
"b06270e90bf2ba2b662553544ff0d6ca38c... | 1.641 |
chembl:1641766 | O=S(=O)(Nc1ncns1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Br | 0de114f7db4b18f9b9282137ef76cb54aaaf95ffb2e74afd5964d88347c38300 | [
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2Cc1ccccc1",
"COc1cncc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c1",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1cccc2cccnc12",
"O=C1COc2cc(S(=O)(=O)Nc3nccs3)ccc2N1c1ccc(C(F)(F)F)cc1F",
"O=S(=O)(Nc1ncccn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"COc1cc(C)c(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc3... | [
"71d0e762c91aa9da2317d8a535f216cbd21c2401a8d4422280838de4eb5340d6",
"e2b3f696ea6f277ca2c27c37d9b4363f5186210ae21c7e36f22d81fe3a38f397",
"cf3ce7e3b12520775cc1031c847b1ba8b1f3b7a89e77897843092f0f7ff10bb2",
"84ee00f8741a9434a68792782a12185701c5ebcebee6cad336f97cca1df4b5ea",
"18f91f3671e46cf3e51436f2b27c888473d... | 1.641 |
chembl:1641766 | COc1cc(Cl)ccc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21 | 983e6f58a3c522b52e0a17c01cbfe34b5b21c7db5d15631fbc8615b7d03504d1 | [
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2Cc1ccccc1",
"COc1cncc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c1",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1cccc2cccnc12",
"O=C1COc2cc(S(=O)(=O)Nc3nccs3)ccc2N1c1ccc(C(F)(F)F)cc1F",
"O=S(=O)(Nc1ncccn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"COc1cc(C)c(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc3... | [
"71d0e762c91aa9da2317d8a535f216cbd21c2401a8d4422280838de4eb5340d6",
"e2b3f696ea6f277ca2c27c37d9b4363f5186210ae21c7e36f22d81fe3a38f397",
"cf3ce7e3b12520775cc1031c847b1ba8b1f3b7a89e77897843092f0f7ff10bb2",
"84ee00f8741a9434a68792782a12185701c5ebcebee6cad336f97cca1df4b5ea",
"18f91f3671e46cf3e51436f2b27c888473d... | 1.639 |
chembl:1641766 | COc1cc(Cl)ccc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21 | 983e6f58a3c522b52e0a17c01cbfe34b5b21c7db5d15631fbc8615b7d03504d1 | [
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)c(Cl)c1",
"O=S(=O)(Nc1cscn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(-n2ccnc2)cc1",
"O=S(=O)(Nc1ccno1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"CC(C)c1ccc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)cc1",
"COc1ccc(N2CCOc3cc(S(=O)(=... | [
"de507080b9ca1179ee5de4c35f57a81572dab8c049e3b81d99937a9c6cdab98b",
"f2451cc18cd4520568ae00b6726fd3b72f5266749982b371bdb6afe1b63ca1a9",
"cc226dd480c56f6f558aa21872d4857e579fbb2e8fe084af5256134757c9d5df",
"f376d75d6e9995deb0a49395166dcbbcbb8d045bc174be08ed59253fe0e382ab",
"9af942d2b887ce23e2e26132ab65f011b8a... | 1.639 |
chembl:1641766 | CN1CC=C(c2cc(C(F)(F)F)ccc2N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)CC1 | 5d565d8cfb5705a237d21d0cce8abb5fe7a1b6eab77a0248607960816887c43b | [
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)c(Cl)c1",
"O=S(=O)(Nc1cscn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(-n2ccnc2)cc1",
"O=S(=O)(Nc1ccno1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"CC(C)c1ccc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)cc1",
"COc1ccc(N2CCOc3cc(S(=O)(=... | [
"de507080b9ca1179ee5de4c35f57a81572dab8c049e3b81d99937a9c6cdab98b",
"f2451cc18cd4520568ae00b6726fd3b72f5266749982b371bdb6afe1b63ca1a9",
"cc226dd480c56f6f558aa21872d4857e579fbb2e8fe084af5256134757c9d5df",
"f376d75d6e9995deb0a49395166dcbbcbb8d045bc174be08ed59253fe0e382ab",
"9af942d2b887ce23e2e26132ab65f011b8a... | 1.638667 |
chembl:1641766 | CN1CC=C(c2cc(C(F)(F)F)ccc2N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)CC1 | 5d565d8cfb5705a237d21d0cce8abb5fe7a1b6eab77a0248607960816887c43b | [
"COc1ncc(C(F)(F)F)cc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(Cl)c(F)c1",
"COc1ccc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c(C#N)c1",
"O=S(=O)(Nc1cccnn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"Cc1cc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c(C)cn1",
"NCc1nsc(NS(=O)(=O)c2ccc3c(c2)OCCN... | [
"e595f7212ea064e1a1a23c19f548b5a92ebedec9e05e76f813705bdcc0faad52",
"6b32981838466b5dbb039b0a86b3e8bae570d0649948da5720f5a5713ce089ea",
"b7532e03f84810a654796a2b885af9a9ffd1993c890ea31d6050eeec88c427bf",
"1f231ddeb17e9fdf7b1e641066ddfe0e2e2a25e7978d2bf84bd71b00d990bb97",
"b06270e90bf2ba2b662553544ff0d6ca38c... | 1.638667 |
chembl:1641766 | O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1C1=CCNCC1 | 6387efbdd56d545359b07f93a134d9bfe58518f7115ccb226155c031bb5465fd | [
"COc1ncc(C(F)(F)F)cc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(Cl)c(F)c1",
"COc1ccc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c(C#N)c1",
"O=S(=O)(Nc1cccnn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"Cc1cc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c(C)cn1",
"NCc1nsc(NS(=O)(=O)c2ccc3c(c2)OCCN... | [
"e595f7212ea064e1a1a23c19f548b5a92ebedec9e05e76f813705bdcc0faad52",
"6b32981838466b5dbb039b0a86b3e8bae570d0649948da5720f5a5713ce089ea",
"b7532e03f84810a654796a2b885af9a9ffd1993c890ea31d6050eeec88c427bf",
"1f231ddeb17e9fdf7b1e641066ddfe0e2e2a25e7978d2bf84bd71b00d990bb97",
"b06270e90bf2ba2b662553544ff0d6ca38c... | 1.636667 |
chembl:1641766 | O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1C1=CCNCC1 | 6387efbdd56d545359b07f93a134d9bfe58518f7115ccb226155c031bb5465fd | [
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2Cc1ccccc1",
"COc1cncc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c1",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1cccc2cccnc12",
"O=C1COc2cc(S(=O)(=O)Nc3nccs3)ccc2N1c1ccc(C(F)(F)F)cc1F",
"O=S(=O)(Nc1ncccn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"COc1cc(C)c(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc3... | [
"71d0e762c91aa9da2317d8a535f216cbd21c2401a8d4422280838de4eb5340d6",
"e2b3f696ea6f277ca2c27c37d9b4363f5186210ae21c7e36f22d81fe3a38f397",
"cf3ce7e3b12520775cc1031c847b1ba8b1f3b7a89e77897843092f0f7ff10bb2",
"84ee00f8741a9434a68792782a12185701c5ebcebee6cad336f97cca1df4b5ea",
"18f91f3671e46cf3e51436f2b27c888473d... | 1.636667 |
chembl:1641766 | Nc1cc(-c2cc(C(F)(F)F)ccc2N2CCOc3cc(S(=O)(=O)Nc4ncns4)ccc32)ccn1 | 7a46d4c933a70eed5a7ec34eed5fe7c4f6bebd1230243f827482ba890bb42d98 | [
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2Cc1ccccc1",
"COc1cncc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c1",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1cccc2cccnc12",
"O=C1COc2cc(S(=O)(=O)Nc3nccs3)ccc2N1c1ccc(C(F)(F)F)cc1F",
"O=S(=O)(Nc1ncccn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"COc1cc(C)c(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc3... | [
"71d0e762c91aa9da2317d8a535f216cbd21c2401a8d4422280838de4eb5340d6",
"e2b3f696ea6f277ca2c27c37d9b4363f5186210ae21c7e36f22d81fe3a38f397",
"cf3ce7e3b12520775cc1031c847b1ba8b1f3b7a89e77897843092f0f7ff10bb2",
"84ee00f8741a9434a68792782a12185701c5ebcebee6cad336f97cca1df4b5ea",
"18f91f3671e46cf3e51436f2b27c888473d... | 1.636667 |
chembl:1641766 | Nc1cc(-c2cc(C(F)(F)F)ccc2N2CCOc3cc(S(=O)(=O)Nc4ncns4)ccc32)ccn1 | 7a46d4c933a70eed5a7ec34eed5fe7c4f6bebd1230243f827482ba890bb42d98 | [
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)c(Cl)c1",
"O=S(=O)(Nc1cscn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(-n2ccnc2)cc1",
"O=S(=O)(Nc1ccno1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"CC(C)c1ccc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)cc1",
"COc1ccc(N2CCOc3cc(S(=O)(=... | [
"de507080b9ca1179ee5de4c35f57a81572dab8c049e3b81d99937a9c6cdab98b",
"f2451cc18cd4520568ae00b6726fd3b72f5266749982b371bdb6afe1b63ca1a9",
"cc226dd480c56f6f558aa21872d4857e579fbb2e8fe084af5256134757c9d5df",
"f376d75d6e9995deb0a49395166dcbbcbb8d045bc174be08ed59253fe0e382ab",
"9af942d2b887ce23e2e26132ab65f011b8a... | 1.636667 |
chembl:1641766 | O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1CC(O)CO | 8d17a857dca8c73a649fce664e5415f83e3b409155ec832deef88e918e59e726 | [
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)c(Cl)c1",
"O=S(=O)(Nc1cscn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(-n2ccnc2)cc1",
"O=S(=O)(Nc1ccno1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"CC(C)c1ccc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)cc1",
"COc1ccc(N2CCOc3cc(S(=O)(=... | [
"de507080b9ca1179ee5de4c35f57a81572dab8c049e3b81d99937a9c6cdab98b",
"f2451cc18cd4520568ae00b6726fd3b72f5266749982b371bdb6afe1b63ca1a9",
"cc226dd480c56f6f558aa21872d4857e579fbb2e8fe084af5256134757c9d5df",
"f376d75d6e9995deb0a49395166dcbbcbb8d045bc174be08ed59253fe0e382ab",
"9af942d2b887ce23e2e26132ab65f011b8a... | 1.635333 |
chembl:1641766 | O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1CC(O)CO | 8d17a857dca8c73a649fce664e5415f83e3b409155ec832deef88e918e59e726 | [
"COc1ncc(C(F)(F)F)cc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(Cl)c(F)c1",
"COc1ccc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c(C#N)c1",
"O=S(=O)(Nc1cccnn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"Cc1cc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c(C)cn1",
"NCc1nsc(NS(=O)(=O)c2ccc3c(c2)OCCN... | [
"e595f7212ea064e1a1a23c19f548b5a92ebedec9e05e76f813705bdcc0faad52",
"6b32981838466b5dbb039b0a86b3e8bae570d0649948da5720f5a5713ce089ea",
"b7532e03f84810a654796a2b885af9a9ffd1993c890ea31d6050eeec88c427bf",
"1f231ddeb17e9fdf7b1e641066ddfe0e2e2a25e7978d2bf84bd71b00d990bb97",
"b06270e90bf2ba2b662553544ff0d6ca38c... | 1.635333 |
chembl:1641766 | N#Cc1cc(C(F)(F)F)ccc1N1CCOc2cc(S(=O)(=O)Nc3ncns3)ccc21 | df4a8280e15ae3b9565b7d90d64625a88de02f615b87030175f6415ad1e7ea4c | [
"COc1ncc(C(F)(F)F)cc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(Cl)c(F)c1",
"COc1ccc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c(C#N)c1",
"O=S(=O)(Nc1cccnn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"Cc1cc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c(C)cn1",
"NCc1nsc(NS(=O)(=O)c2ccc3c(c2)OCCN... | [
"e595f7212ea064e1a1a23c19f548b5a92ebedec9e05e76f813705bdcc0faad52",
"6b32981838466b5dbb039b0a86b3e8bae570d0649948da5720f5a5713ce089ea",
"b7532e03f84810a654796a2b885af9a9ffd1993c890ea31d6050eeec88c427bf",
"1f231ddeb17e9fdf7b1e641066ddfe0e2e2a25e7978d2bf84bd71b00d990bb97",
"b06270e90bf2ba2b662553544ff0d6ca38c... | 1.634667 |
chembl:1641766 | N#Cc1cc(C(F)(F)F)ccc1N1CCOc2cc(S(=O)(=O)Nc3ncns3)ccc21 | df4a8280e15ae3b9565b7d90d64625a88de02f615b87030175f6415ad1e7ea4c | [
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2Cc1ccccc1",
"COc1cncc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c1",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1cccc2cccnc12",
"O=C1COc2cc(S(=O)(=O)Nc3nccs3)ccc2N1c1ccc(C(F)(F)F)cc1F",
"O=S(=O)(Nc1ncccn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"COc1cc(C)c(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc3... | [
"71d0e762c91aa9da2317d8a535f216cbd21c2401a8d4422280838de4eb5340d6",
"e2b3f696ea6f277ca2c27c37d9b4363f5186210ae21c7e36f22d81fe3a38f397",
"cf3ce7e3b12520775cc1031c847b1ba8b1f3b7a89e77897843092f0f7ff10bb2",
"84ee00f8741a9434a68792782a12185701c5ebcebee6cad336f97cca1df4b5ea",
"18f91f3671e46cf3e51436f2b27c888473d... | 1.634667 |
chembl:1641766 | O=S(=O)(Nc1ncns1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1-c1ccncc1 | b8fb85a3fc0b0fab6f2adef16a94d8e7dc8e9133cf2c7206b45a80bab0aba6e9 | [
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2Cc1ccccc1",
"COc1cncc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c1",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1cccc2cccnc12",
"O=C1COc2cc(S(=O)(=O)Nc3nccs3)ccc2N1c1ccc(C(F)(F)F)cc1F",
"O=S(=O)(Nc1ncccn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"COc1cc(C)c(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc3... | [
"71d0e762c91aa9da2317d8a535f216cbd21c2401a8d4422280838de4eb5340d6",
"e2b3f696ea6f277ca2c27c37d9b4363f5186210ae21c7e36f22d81fe3a38f397",
"cf3ce7e3b12520775cc1031c847b1ba8b1f3b7a89e77897843092f0f7ff10bb2",
"84ee00f8741a9434a68792782a12185701c5ebcebee6cad336f97cca1df4b5ea",
"18f91f3671e46cf3e51436f2b27c888473d... | 1.633 |
chembl:1641766 | O=S(=O)(Nc1ncns1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1-c1ccncc1 | b8fb85a3fc0b0fab6f2adef16a94d8e7dc8e9133cf2c7206b45a80bab0aba6e9 | [
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)c(Cl)c1",
"O=S(=O)(Nc1cscn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(-n2ccnc2)cc1",
"O=S(=O)(Nc1ccno1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"CC(C)c1ccc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)cc1",
"COc1ccc(N2CCOc3cc(S(=O)(=... | [
"de507080b9ca1179ee5de4c35f57a81572dab8c049e3b81d99937a9c6cdab98b",
"f2451cc18cd4520568ae00b6726fd3b72f5266749982b371bdb6afe1b63ca1a9",
"cc226dd480c56f6f558aa21872d4857e579fbb2e8fe084af5256134757c9d5df",
"f376d75d6e9995deb0a49395166dcbbcbb8d045bc174be08ed59253fe0e382ab",
"9af942d2b887ce23e2e26132ab65f011b8a... | 1.633 |
chembl:1641766 | COc1cc(C(F)(F)F)ccc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21 | c8ddc3ec3d37f3bf65136fbfdc60a3bec8534dec84eadd5de5300c4a6f695fdc | [
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)c(Cl)c1",
"O=S(=O)(Nc1cscn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(-n2ccnc2)cc1",
"O=S(=O)(Nc1ccno1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"CC(C)c1ccc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)cc1",
"COc1ccc(N2CCOc3cc(S(=O)(=... | [
"de507080b9ca1179ee5de4c35f57a81572dab8c049e3b81d99937a9c6cdab98b",
"f2451cc18cd4520568ae00b6726fd3b72f5266749982b371bdb6afe1b63ca1a9",
"cc226dd480c56f6f558aa21872d4857e579fbb2e8fe084af5256134757c9d5df",
"f376d75d6e9995deb0a49395166dcbbcbb8d045bc174be08ed59253fe0e382ab",
"9af942d2b887ce23e2e26132ab65f011b8a... | 1.630333 |
chembl:1641766 | COc1cc(C(F)(F)F)ccc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21 | c8ddc3ec3d37f3bf65136fbfdc60a3bec8534dec84eadd5de5300c4a6f695fdc | [
"COc1ncc(C(F)(F)F)cc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(Cl)c(F)c1",
"COc1ccc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c(C#N)c1",
"O=S(=O)(Nc1cccnn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"Cc1cc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c(C)cn1",
"NCc1nsc(NS(=O)(=O)c2ccc3c(c2)OCCN... | [
"e595f7212ea064e1a1a23c19f548b5a92ebedec9e05e76f813705bdcc0faad52",
"6b32981838466b5dbb039b0a86b3e8bae570d0649948da5720f5a5713ce089ea",
"b7532e03f84810a654796a2b885af9a9ffd1993c890ea31d6050eeec88c427bf",
"1f231ddeb17e9fdf7b1e641066ddfe0e2e2a25e7978d2bf84bd71b00d990bb97",
"b06270e90bf2ba2b662553544ff0d6ca38c... | 1.630333 |
chembl:1641766 | COc1ccccc1N1CCOc2cc(S(=O)(=O)Nc3ncns3)ccc21 | e8e41022e13e4f9f6ca74360696d719966bcf1556a5327dc0b14df9e992b703d | [
"COc1ncc(C(F)(F)F)cc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(Cl)c(F)c1",
"COc1ccc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c(C#N)c1",
"O=S(=O)(Nc1cccnn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"Cc1cc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c(C)cn1",
"NCc1nsc(NS(=O)(=O)c2ccc3c(c2)OCCN... | [
"e595f7212ea064e1a1a23c19f548b5a92ebedec9e05e76f813705bdcc0faad52",
"6b32981838466b5dbb039b0a86b3e8bae570d0649948da5720f5a5713ce089ea",
"b7532e03f84810a654796a2b885af9a9ffd1993c890ea31d6050eeec88c427bf",
"1f231ddeb17e9fdf7b1e641066ddfe0e2e2a25e7978d2bf84bd71b00d990bb97",
"b06270e90bf2ba2b662553544ff0d6ca38c... | 1.629 |
chembl:1641766 | COc1ccccc1N1CCOc2cc(S(=O)(=O)Nc3ncns3)ccc21 | e8e41022e13e4f9f6ca74360696d719966bcf1556a5327dc0b14df9e992b703d | [
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2Cc1ccccc1",
"COc1cncc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c1",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1cccc2cccnc12",
"O=C1COc2cc(S(=O)(=O)Nc3nccs3)ccc2N1c1ccc(C(F)(F)F)cc1F",
"O=S(=O)(Nc1ncccn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"COc1cc(C)c(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc3... | [
"71d0e762c91aa9da2317d8a535f216cbd21c2401a8d4422280838de4eb5340d6",
"e2b3f696ea6f277ca2c27c37d9b4363f5186210ae21c7e36f22d81fe3a38f397",
"cf3ce7e3b12520775cc1031c847b1ba8b1f3b7a89e77897843092f0f7ff10bb2",
"84ee00f8741a9434a68792782a12185701c5ebcebee6cad336f97cca1df4b5ea",
"18f91f3671e46cf3e51436f2b27c888473d... | 1.629 |
chembl:1641766 | CN1CC=C(c2cc(C(F)(F)F)ccc2N2CCOc3cc(S(=O)(=O)Nc4ncns4)ccc32)CC1 | 0f66e39482a083514974f4176a3caa478a0bb419181570afc3f40e8b151db23b | [
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2Cc1ccccc1",
"COc1cncc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c1",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1cccc2cccnc12",
"O=C1COc2cc(S(=O)(=O)Nc3nccs3)ccc2N1c1ccc(C(F)(F)F)cc1F",
"O=S(=O)(Nc1ncccn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"COc1cc(C)c(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc3... | [
"71d0e762c91aa9da2317d8a535f216cbd21c2401a8d4422280838de4eb5340d6",
"e2b3f696ea6f277ca2c27c37d9b4363f5186210ae21c7e36f22d81fe3a38f397",
"cf3ce7e3b12520775cc1031c847b1ba8b1f3b7a89e77897843092f0f7ff10bb2",
"84ee00f8741a9434a68792782a12185701c5ebcebee6cad336f97cca1df4b5ea",
"18f91f3671e46cf3e51436f2b27c888473d... | 1.629 |
chembl:1641766 | CN1CC=C(c2cc(C(F)(F)F)ccc2N2CCOc3cc(S(=O)(=O)Nc4ncns4)ccc32)CC1 | 0f66e39482a083514974f4176a3caa478a0bb419181570afc3f40e8b151db23b | [
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)c(Cl)c1",
"O=S(=O)(Nc1cscn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(-n2ccnc2)cc1",
"O=S(=O)(Nc1ccno1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"CC(C)c1ccc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)cc1",
"COc1ccc(N2CCOc3cc(S(=O)(=... | [
"de507080b9ca1179ee5de4c35f57a81572dab8c049e3b81d99937a9c6cdab98b",
"f2451cc18cd4520568ae00b6726fd3b72f5266749982b371bdb6afe1b63ca1a9",
"cc226dd480c56f6f558aa21872d4857e579fbb2e8fe084af5256134757c9d5df",
"f376d75d6e9995deb0a49395166dcbbcbb8d045bc174be08ed59253fe0e382ab",
"9af942d2b887ce23e2e26132ab65f011b8a... | 1.629 |
chembl:1641766 | O=S(=O)(Nc1ccncn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1C1=CCNCC1 | f43faaf9ed1d63dd38c98cf351ee7cfa7e3a304b45293bbe20907fa564eebef3 | [
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)c(Cl)c1",
"O=S(=O)(Nc1cscn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(-n2ccnc2)cc1",
"O=S(=O)(Nc1ccno1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"CC(C)c1ccc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)cc1",
"COc1ccc(N2CCOc3cc(S(=O)(=... | [
"de507080b9ca1179ee5de4c35f57a81572dab8c049e3b81d99937a9c6cdab98b",
"f2451cc18cd4520568ae00b6726fd3b72f5266749982b371bdb6afe1b63ca1a9",
"cc226dd480c56f6f558aa21872d4857e579fbb2e8fe084af5256134757c9d5df",
"f376d75d6e9995deb0a49395166dcbbcbb8d045bc174be08ed59253fe0e382ab",
"9af942d2b887ce23e2e26132ab65f011b8a... | 1.629 |
chembl:1641766 | O=S(=O)(Nc1ccncn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1C1=CCNCC1 | f43faaf9ed1d63dd38c98cf351ee7cfa7e3a304b45293bbe20907fa564eebef3 | [
"COc1ncc(C(F)(F)F)cc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(Cl)c(F)c1",
"COc1ccc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c(C#N)c1",
"O=S(=O)(Nc1cccnn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"Cc1cc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c(C)cn1",
"NCc1nsc(NS(=O)(=O)c2ccc3c(c2)OCCN... | [
"e595f7212ea064e1a1a23c19f548b5a92ebedec9e05e76f813705bdcc0faad52",
"6b32981838466b5dbb039b0a86b3e8bae570d0649948da5720f5a5713ce089ea",
"b7532e03f84810a654796a2b885af9a9ffd1993c890ea31d6050eeec88c427bf",
"1f231ddeb17e9fdf7b1e641066ddfe0e2e2a25e7978d2bf84bd71b00d990bb97",
"b06270e90bf2ba2b662553544ff0d6ca38c... | 1.629 |
chembl:1641766 | O=S(=O)(Nc1ncns1)c1ccc2c(c1)OCCN2c1cccc(OC(F)(F)F)c1 | be12f70f9952572f1fc390d2005deaad9de14faeb533c3adc6ad5b08b98f481c | [
"COc1ncc(C(F)(F)F)cc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(Cl)c(F)c1",
"COc1ccc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c(C#N)c1",
"O=S(=O)(Nc1cccnn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"Cc1cc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c(C)cn1",
"NCc1nsc(NS(=O)(=O)c2ccc3c(c2)OCCN... | [
"e595f7212ea064e1a1a23c19f548b5a92ebedec9e05e76f813705bdcc0faad52",
"6b32981838466b5dbb039b0a86b3e8bae570d0649948da5720f5a5713ce089ea",
"b7532e03f84810a654796a2b885af9a9ffd1993c890ea31d6050eeec88c427bf",
"1f231ddeb17e9fdf7b1e641066ddfe0e2e2a25e7978d2bf84bd71b00d990bb97",
"b06270e90bf2ba2b662553544ff0d6ca38c... | 1.628667 |
chembl:1641766 | O=S(=O)(Nc1ncns1)c1ccc2c(c1)OCCN2c1cccc(OC(F)(F)F)c1 | be12f70f9952572f1fc390d2005deaad9de14faeb533c3adc6ad5b08b98f481c | [
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2Cc1ccccc1",
"COc1cncc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c1",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1cccc2cccnc12",
"O=C1COc2cc(S(=O)(=O)Nc3nccs3)ccc2N1c1ccc(C(F)(F)F)cc1F",
"O=S(=O)(Nc1ncccn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"COc1cc(C)c(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc3... | [
"71d0e762c91aa9da2317d8a535f216cbd21c2401a8d4422280838de4eb5340d6",
"e2b3f696ea6f277ca2c27c37d9b4363f5186210ae21c7e36f22d81fe3a38f397",
"cf3ce7e3b12520775cc1031c847b1ba8b1f3b7a89e77897843092f0f7ff10bb2",
"84ee00f8741a9434a68792782a12185701c5ebcebee6cad336f97cca1df4b5ea",
"18f91f3671e46cf3e51436f2b27c888473d... | 1.628667 |
chembl:1641766 | O=S(=O)(Nc1cscn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1C1=CCNCC1 | 6a3d1c480cc3173cbd4c1f4ad77ed5ffe4217bf124328c4290410d0082e3173b | [
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2Cc1ccccc1",
"COc1cncc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c1",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1cccc2cccnc12",
"O=C1COc2cc(S(=O)(=O)Nc3nccs3)ccc2N1c1ccc(C(F)(F)F)cc1F",
"O=S(=O)(Nc1ncccn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"COc1cc(C)c(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc3... | [
"71d0e762c91aa9da2317d8a535f216cbd21c2401a8d4422280838de4eb5340d6",
"e2b3f696ea6f277ca2c27c37d9b4363f5186210ae21c7e36f22d81fe3a38f397",
"cf3ce7e3b12520775cc1031c847b1ba8b1f3b7a89e77897843092f0f7ff10bb2",
"84ee00f8741a9434a68792782a12185701c5ebcebee6cad336f97cca1df4b5ea",
"18f91f3671e46cf3e51436f2b27c888473d... | 1.628 |
chembl:1641766 | O=S(=O)(Nc1cscn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1C1=CCNCC1 | 6a3d1c480cc3173cbd4c1f4ad77ed5ffe4217bf124328c4290410d0082e3173b | [
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)c(Cl)c1",
"O=S(=O)(Nc1cscn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(-n2ccnc2)cc1",
"O=S(=O)(Nc1ccno1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"CC(C)c1ccc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)cc1",
"COc1ccc(N2CCOc3cc(S(=O)(=... | [
"de507080b9ca1179ee5de4c35f57a81572dab8c049e3b81d99937a9c6cdab98b",
"f2451cc18cd4520568ae00b6726fd3b72f5266749982b371bdb6afe1b63ca1a9",
"cc226dd480c56f6f558aa21872d4857e579fbb2e8fe084af5256134757c9d5df",
"f376d75d6e9995deb0a49395166dcbbcbb8d045bc174be08ed59253fe0e382ab",
"9af942d2b887ce23e2e26132ab65f011b8a... | 1.628 |
chembl:1641766 | O=S(=O)(Nc1ncns1)c1ccc2c(c1)OCCN2c1cccc2ccccc12 | 5f0aafe07ea9224c0392737c4191d2b31579fede3a23f92fbd1ba8c5066d2753 | [
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)c(Cl)c1",
"O=S(=O)(Nc1cscn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(-n2ccnc2)cc1",
"O=S(=O)(Nc1ccno1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"CC(C)c1ccc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)cc1",
"COc1ccc(N2CCOc3cc(S(=O)(=... | [
"de507080b9ca1179ee5de4c35f57a81572dab8c049e3b81d99937a9c6cdab98b",
"f2451cc18cd4520568ae00b6726fd3b72f5266749982b371bdb6afe1b63ca1a9",
"cc226dd480c56f6f558aa21872d4857e579fbb2e8fe084af5256134757c9d5df",
"f376d75d6e9995deb0a49395166dcbbcbb8d045bc174be08ed59253fe0e382ab",
"9af942d2b887ce23e2e26132ab65f011b8a... | 1.628 |
chembl:1641766 | O=S(=O)(Nc1ncns1)c1ccc2c(c1)OCCN2c1cccc2ccccc12 | 5f0aafe07ea9224c0392737c4191d2b31579fede3a23f92fbd1ba8c5066d2753 | [
"COc1ncc(C(F)(F)F)cc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(Cl)c(F)c1",
"COc1ccc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c(C#N)c1",
"O=S(=O)(Nc1cccnn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"Cc1cc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c(C)cn1",
"NCc1nsc(NS(=O)(=O)c2ccc3c(c2)OCCN... | [
"e595f7212ea064e1a1a23c19f548b5a92ebedec9e05e76f813705bdcc0faad52",
"6b32981838466b5dbb039b0a86b3e8bae570d0649948da5720f5a5713ce089ea",
"b7532e03f84810a654796a2b885af9a9ffd1993c890ea31d6050eeec88c427bf",
"1f231ddeb17e9fdf7b1e641066ddfe0e2e2a25e7978d2bf84bd71b00d990bb97",
"b06270e90bf2ba2b662553544ff0d6ca38c... | 1.628 |
chembl:1641766 | O=S(=O)(Nc1ncns1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1C1=CCOCC1 | dd0a2a7a94d075648372c45339e5c376c30852df83de81a49f768b9fee28356b | [
"COc1ncc(C(F)(F)F)cc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(Cl)c(F)c1",
"COc1ccc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c(C#N)c1",
"O=S(=O)(Nc1cccnn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"Cc1cc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c(C)cn1",
"NCc1nsc(NS(=O)(=O)c2ccc3c(c2)OCCN... | [
"e595f7212ea064e1a1a23c19f548b5a92ebedec9e05e76f813705bdcc0faad52",
"6b32981838466b5dbb039b0a86b3e8bae570d0649948da5720f5a5713ce089ea",
"b7532e03f84810a654796a2b885af9a9ffd1993c890ea31d6050eeec88c427bf",
"1f231ddeb17e9fdf7b1e641066ddfe0e2e2a25e7978d2bf84bd71b00d990bb97",
"b06270e90bf2ba2b662553544ff0d6ca38c... | 1.628 |
chembl:1641766 | O=S(=O)(Nc1ncns1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1C1=CCOCC1 | dd0a2a7a94d075648372c45339e5c376c30852df83de81a49f768b9fee28356b | [
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2Cc1ccccc1",
"COc1cncc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c1",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1cccc2cccnc12",
"O=C1COc2cc(S(=O)(=O)Nc3nccs3)ccc2N1c1ccc(C(F)(F)F)cc1F",
"O=S(=O)(Nc1ncccn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"COc1cc(C)c(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc3... | [
"71d0e762c91aa9da2317d8a535f216cbd21c2401a8d4422280838de4eb5340d6",
"e2b3f696ea6f277ca2c27c37d9b4363f5186210ae21c7e36f22d81fe3a38f397",
"cf3ce7e3b12520775cc1031c847b1ba8b1f3b7a89e77897843092f0f7ff10bb2",
"84ee00f8741a9434a68792782a12185701c5ebcebee6cad336f97cca1df4b5ea",
"18f91f3671e46cf3e51436f2b27c888473d... | 1.628 |
chembl:1641766 | C[C@H]1CN(c2ccc(C(F)(F)F)cc2C#N)c2ccc(S(=O)(=O)Nc3nccs3)cc2O1 | becc4f51f155c80a9cbd698f3b62c73f36393ea69225d35a8e5197da57b78ba9 | [
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2Cc1ccccc1",
"COc1cncc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c1",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1cccc2cccnc12",
"O=C1COc2cc(S(=O)(=O)Nc3nccs3)ccc2N1c1ccc(C(F)(F)F)cc1F",
"O=S(=O)(Nc1ncccn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"COc1cc(C)c(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc3... | [
"71d0e762c91aa9da2317d8a535f216cbd21c2401a8d4422280838de4eb5340d6",
"e2b3f696ea6f277ca2c27c37d9b4363f5186210ae21c7e36f22d81fe3a38f397",
"cf3ce7e3b12520775cc1031c847b1ba8b1f3b7a89e77897843092f0f7ff10bb2",
"84ee00f8741a9434a68792782a12185701c5ebcebee6cad336f97cca1df4b5ea",
"18f91f3671e46cf3e51436f2b27c888473d... | 1.627667 |
chembl:1641766 | C[C@H]1CN(c2ccc(C(F)(F)F)cc2C#N)c2ccc(S(=O)(=O)Nc3nccs3)cc2O1 | becc4f51f155c80a9cbd698f3b62c73f36393ea69225d35a8e5197da57b78ba9 | [
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)c(Cl)c1",
"O=S(=O)(Nc1cscn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(-n2ccnc2)cc1",
"O=S(=O)(Nc1ccno1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"CC(C)c1ccc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)cc1",
"COc1ccc(N2CCOc3cc(S(=O)(=... | [
"de507080b9ca1179ee5de4c35f57a81572dab8c049e3b81d99937a9c6cdab98b",
"f2451cc18cd4520568ae00b6726fd3b72f5266749982b371bdb6afe1b63ca1a9",
"cc226dd480c56f6f558aa21872d4857e579fbb2e8fe084af5256134757c9d5df",
"f376d75d6e9995deb0a49395166dcbbcbb8d045bc174be08ed59253fe0e382ab",
"9af942d2b887ce23e2e26132ab65f011b8a... | 1.627667 |
chembl:1641766 | N#Cc1cc(-c2cccc(F)c2)ccc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21 | b9a5b493f3ea00e9da74d68f20ab4ab4ba51f151efedf164fba517511eb15f20 | [
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)c(Cl)c1",
"O=S(=O)(Nc1cscn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(-n2ccnc2)cc1",
"O=S(=O)(Nc1ccno1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"CC(C)c1ccc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)cc1",
"COc1ccc(N2CCOc3cc(S(=O)(=... | [
"de507080b9ca1179ee5de4c35f57a81572dab8c049e3b81d99937a9c6cdab98b",
"f2451cc18cd4520568ae00b6726fd3b72f5266749982b371bdb6afe1b63ca1a9",
"cc226dd480c56f6f558aa21872d4857e579fbb2e8fe084af5256134757c9d5df",
"f376d75d6e9995deb0a49395166dcbbcbb8d045bc174be08ed59253fe0e382ab",
"9af942d2b887ce23e2e26132ab65f011b8a... | 1.627333 |
chembl:1641766 | N#Cc1cc(-c2cccc(F)c2)ccc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21 | b9a5b493f3ea00e9da74d68f20ab4ab4ba51f151efedf164fba517511eb15f20 | [
"COc1ncc(C(F)(F)F)cc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(Cl)c(F)c1",
"COc1ccc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c(C#N)c1",
"O=S(=O)(Nc1cccnn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"Cc1cc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c(C)cn1",
"NCc1nsc(NS(=O)(=O)c2ccc3c(c2)OCCN... | [
"e595f7212ea064e1a1a23c19f548b5a92ebedec9e05e76f813705bdcc0faad52",
"6b32981838466b5dbb039b0a86b3e8bae570d0649948da5720f5a5713ce089ea",
"b7532e03f84810a654796a2b885af9a9ffd1993c890ea31d6050eeec88c427bf",
"1f231ddeb17e9fdf7b1e641066ddfe0e2e2a25e7978d2bf84bd71b00d990bb97",
"b06270e90bf2ba2b662553544ff0d6ca38c... | 1.627333 |
chembl:1641766 | COc1ccc(F)cc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21 | 91c13929c5c99b8c844f3bd7540471a6c6c83638f8fcf5a175e6fd2efca6c698 | [
"COc1ncc(C(F)(F)F)cc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(Cl)c(F)c1",
"COc1ccc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c(C#N)c1",
"O=S(=O)(Nc1cccnn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"Cc1cc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c(C)cn1",
"NCc1nsc(NS(=O)(=O)c2ccc3c(c2)OCCN... | [
"e595f7212ea064e1a1a23c19f548b5a92ebedec9e05e76f813705bdcc0faad52",
"6b32981838466b5dbb039b0a86b3e8bae570d0649948da5720f5a5713ce089ea",
"b7532e03f84810a654796a2b885af9a9ffd1993c890ea31d6050eeec88c427bf",
"1f231ddeb17e9fdf7b1e641066ddfe0e2e2a25e7978d2bf84bd71b00d990bb97",
"b06270e90bf2ba2b662553544ff0d6ca38c... | 1.626667 |
chembl:1641766 | COc1ccc(F)cc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21 | 91c13929c5c99b8c844f3bd7540471a6c6c83638f8fcf5a175e6fd2efca6c698 | [
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2Cc1ccccc1",
"COc1cncc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c1",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1cccc2cccnc12",
"O=C1COc2cc(S(=O)(=O)Nc3nccs3)ccc2N1c1ccc(C(F)(F)F)cc1F",
"O=S(=O)(Nc1ncccn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"COc1cc(C)c(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc3... | [
"71d0e762c91aa9da2317d8a535f216cbd21c2401a8d4422280838de4eb5340d6",
"e2b3f696ea6f277ca2c27c37d9b4363f5186210ae21c7e36f22d81fe3a38f397",
"cf3ce7e3b12520775cc1031c847b1ba8b1f3b7a89e77897843092f0f7ff10bb2",
"84ee00f8741a9434a68792782a12185701c5ebcebee6cad336f97cca1df4b5ea",
"18f91f3671e46cf3e51436f2b27c888473d... | 1.626667 |
chembl:1641766 | O=S(=O)(Nc1ncns1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1-c1cccnc1 | fb82128f0a6426ffd528f002889dba0b191fd6480c957ac4b8446cdf4562a08c | [
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2Cc1ccccc1",
"COc1cncc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c1",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1cccc2cccnc12",
"O=C1COc2cc(S(=O)(=O)Nc3nccs3)ccc2N1c1ccc(C(F)(F)F)cc1F",
"O=S(=O)(Nc1ncccn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"COc1cc(C)c(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc3... | [
"71d0e762c91aa9da2317d8a535f216cbd21c2401a8d4422280838de4eb5340d6",
"e2b3f696ea6f277ca2c27c37d9b4363f5186210ae21c7e36f22d81fe3a38f397",
"cf3ce7e3b12520775cc1031c847b1ba8b1f3b7a89e77897843092f0f7ff10bb2",
"84ee00f8741a9434a68792782a12185701c5ebcebee6cad336f97cca1df4b5ea",
"18f91f3671e46cf3e51436f2b27c888473d... | 1.626333 |
chembl:1641766 | O=S(=O)(Nc1ncns1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1-c1cccnc1 | fb82128f0a6426ffd528f002889dba0b191fd6480c957ac4b8446cdf4562a08c | [
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)c(Cl)c1",
"O=S(=O)(Nc1cscn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(-n2ccnc2)cc1",
"O=S(=O)(Nc1ccno1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"CC(C)c1ccc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)cc1",
"COc1ccc(N2CCOc3cc(S(=O)(=... | [
"de507080b9ca1179ee5de4c35f57a81572dab8c049e3b81d99937a9c6cdab98b",
"f2451cc18cd4520568ae00b6726fd3b72f5266749982b371bdb6afe1b63ca1a9",
"cc226dd480c56f6f558aa21872d4857e579fbb2e8fe084af5256134757c9d5df",
"f376d75d6e9995deb0a49395166dcbbcbb8d045bc174be08ed59253fe0e382ab",
"9af942d2b887ce23e2e26132ab65f011b8a... | 1.626333 |
chembl:1641766 | O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1C[C@@H](O)CO | 6d125e84f6a7042c927c47ca6549eb1be8755be865000b5ffcb1efeb167ba401 | [
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)c(Cl)c1",
"O=S(=O)(Nc1cscn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(-n2ccnc2)cc1",
"O=S(=O)(Nc1ccno1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"CC(C)c1ccc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)cc1",
"COc1ccc(N2CCOc3cc(S(=O)(=... | [
"de507080b9ca1179ee5de4c35f57a81572dab8c049e3b81d99937a9c6cdab98b",
"f2451cc18cd4520568ae00b6726fd3b72f5266749982b371bdb6afe1b63ca1a9",
"cc226dd480c56f6f558aa21872d4857e579fbb2e8fe084af5256134757c9d5df",
"f376d75d6e9995deb0a49395166dcbbcbb8d045bc174be08ed59253fe0e382ab",
"9af942d2b887ce23e2e26132ab65f011b8a... | 1.626 |
chembl:1641766 | O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1C[C@@H](O)CO | 6d125e84f6a7042c927c47ca6549eb1be8755be865000b5ffcb1efeb167ba401 | [
"COc1ncc(C(F)(F)F)cc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(Cl)c(F)c1",
"COc1ccc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c(C#N)c1",
"O=S(=O)(Nc1cccnn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"Cc1cc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c(C)cn1",
"NCc1nsc(NS(=O)(=O)c2ccc3c(c2)OCCN... | [
"e595f7212ea064e1a1a23c19f548b5a92ebedec9e05e76f813705bdcc0faad52",
"6b32981838466b5dbb039b0a86b3e8bae570d0649948da5720f5a5713ce089ea",
"b7532e03f84810a654796a2b885af9a9ffd1993c890ea31d6050eeec88c427bf",
"1f231ddeb17e9fdf7b1e641066ddfe0e2e2a25e7978d2bf84bd71b00d990bb97",
"b06270e90bf2ba2b662553544ff0d6ca38c... | 1.626 |
chembl:1641766 | O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1CO | 3c6a35c1432c13dbec06dbacca38286d5bda39401b3e426fc18cb4c269c613c0 | [
"COc1ncc(C(F)(F)F)cc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(Cl)c(F)c1",
"COc1ccc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c(C#N)c1",
"O=S(=O)(Nc1cccnn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"Cc1cc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c(C)cn1",
"NCc1nsc(NS(=O)(=O)c2ccc3c(c2)OCCN... | [
"e595f7212ea064e1a1a23c19f548b5a92ebedec9e05e76f813705bdcc0faad52",
"6b32981838466b5dbb039b0a86b3e8bae570d0649948da5720f5a5713ce089ea",
"b7532e03f84810a654796a2b885af9a9ffd1993c890ea31d6050eeec88c427bf",
"1f231ddeb17e9fdf7b1e641066ddfe0e2e2a25e7978d2bf84bd71b00d990bb97",
"b06270e90bf2ba2b662553544ff0d6ca38c... | 1.625333 |
chembl:1641766 | O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1CO | 3c6a35c1432c13dbec06dbacca38286d5bda39401b3e426fc18cb4c269c613c0 | [
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2Cc1ccccc1",
"COc1cncc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c1",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1cccc2cccnc12",
"O=C1COc2cc(S(=O)(=O)Nc3nccs3)ccc2N1c1ccc(C(F)(F)F)cc1F",
"O=S(=O)(Nc1ncccn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"COc1cc(C)c(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc3... | [
"71d0e762c91aa9da2317d8a535f216cbd21c2401a8d4422280838de4eb5340d6",
"e2b3f696ea6f277ca2c27c37d9b4363f5186210ae21c7e36f22d81fe3a38f397",
"cf3ce7e3b12520775cc1031c847b1ba8b1f3b7a89e77897843092f0f7ff10bb2",
"84ee00f8741a9434a68792782a12185701c5ebcebee6cad336f97cca1df4b5ea",
"18f91f3671e46cf3e51436f2b27c888473d... | 1.625333 |
chembl:1641766 | COc1cc(C(F)(F)F)ccc1N1C(=O)COc2cc(S(=O)(=O)Nc3ncns3)ccc21 | 1654db5d79c12fafb293dd035d056b054352195dc61568faf91d0d9b01c7c5b4 | [
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2Cc1ccccc1",
"COc1cncc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c1",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1cccc2cccnc12",
"O=C1COc2cc(S(=O)(=O)Nc3nccs3)ccc2N1c1ccc(C(F)(F)F)cc1F",
"O=S(=O)(Nc1ncccn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"COc1cc(C)c(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc3... | [
"71d0e762c91aa9da2317d8a535f216cbd21c2401a8d4422280838de4eb5340d6",
"e2b3f696ea6f277ca2c27c37d9b4363f5186210ae21c7e36f22d81fe3a38f397",
"cf3ce7e3b12520775cc1031c847b1ba8b1f3b7a89e77897843092f0f7ff10bb2",
"84ee00f8741a9434a68792782a12185701c5ebcebee6cad336f97cca1df4b5ea",
"18f91f3671e46cf3e51436f2b27c888473d... | 1.625333 |
chembl:1641766 | COc1cc(C(F)(F)F)ccc1N1C(=O)COc2cc(S(=O)(=O)Nc3ncns3)ccc21 | 1654db5d79c12fafb293dd035d056b054352195dc61568faf91d0d9b01c7c5b4 | [
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)c(Cl)c1",
"O=S(=O)(Nc1cscn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(-n2ccnc2)cc1",
"O=S(=O)(Nc1ccno1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"CC(C)c1ccc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)cc1",
"COc1ccc(N2CCOc3cc(S(=O)(=... | [
"de507080b9ca1179ee5de4c35f57a81572dab8c049e3b81d99937a9c6cdab98b",
"f2451cc18cd4520568ae00b6726fd3b72f5266749982b371bdb6afe1b63ca1a9",
"cc226dd480c56f6f558aa21872d4857e579fbb2e8fe084af5256134757c9d5df",
"f376d75d6e9995deb0a49395166dcbbcbb8d045bc174be08ed59253fe0e382ab",
"9af942d2b887ce23e2e26132ab65f011b8a... | 1.625333 |
chembl:1641766 | COc1cc(C#N)ccc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21 | 1fe164344cd2d13e551d65f38f7c064ff5f90afc4c64818f979bbf03bf2e5854 | [
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)c(Cl)c1",
"O=S(=O)(Nc1cscn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(-n2ccnc2)cc1",
"O=S(=O)(Nc1ccno1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"CC(C)c1ccc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)cc1",
"COc1ccc(N2CCOc3cc(S(=O)(=... | [
"de507080b9ca1179ee5de4c35f57a81572dab8c049e3b81d99937a9c6cdab98b",
"f2451cc18cd4520568ae00b6726fd3b72f5266749982b371bdb6afe1b63ca1a9",
"cc226dd480c56f6f558aa21872d4857e579fbb2e8fe084af5256134757c9d5df",
"f376d75d6e9995deb0a49395166dcbbcbb8d045bc174be08ed59253fe0e382ab",
"9af942d2b887ce23e2e26132ab65f011b8a... | 1.625333 |
chembl:1641766 | COc1cc(C#N)ccc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21 | 1fe164344cd2d13e551d65f38f7c064ff5f90afc4c64818f979bbf03bf2e5854 | [
"COc1ncc(C(F)(F)F)cc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(Cl)c(F)c1",
"COc1ccc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c(C#N)c1",
"O=S(=O)(Nc1cccnn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"Cc1cc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c(C)cn1",
"NCc1nsc(NS(=O)(=O)c2ccc3c(c2)OCCN... | [
"e595f7212ea064e1a1a23c19f548b5a92ebedec9e05e76f813705bdcc0faad52",
"6b32981838466b5dbb039b0a86b3e8bae570d0649948da5720f5a5713ce089ea",
"b7532e03f84810a654796a2b885af9a9ffd1993c890ea31d6050eeec88c427bf",
"1f231ddeb17e9fdf7b1e641066ddfe0e2e2a25e7978d2bf84bd71b00d990bb97",
"b06270e90bf2ba2b662553544ff0d6ca38c... | 1.625333 |
chembl:1641766 | N#Cc1cc(C(F)(F)F)ccc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)c(F)cc21 | 54181b684934a33e8adf4b12f9c9a7d156eb3523be37240d27798eb48d110b93 | [
"COc1ncc(C(F)(F)F)cc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(Cl)c(F)c1",
"COc1ccc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c(C#N)c1",
"O=S(=O)(Nc1cccnn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"Cc1cc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c(C)cn1",
"NCc1nsc(NS(=O)(=O)c2ccc3c(c2)OCCN... | [
"e595f7212ea064e1a1a23c19f548b5a92ebedec9e05e76f813705bdcc0faad52",
"6b32981838466b5dbb039b0a86b3e8bae570d0649948da5720f5a5713ce089ea",
"b7532e03f84810a654796a2b885af9a9ffd1993c890ea31d6050eeec88c427bf",
"1f231ddeb17e9fdf7b1e641066ddfe0e2e2a25e7978d2bf84bd71b00d990bb97",
"b06270e90bf2ba2b662553544ff0d6ca38c... | 1.624667 |
chembl:1641766 | N#Cc1cc(C(F)(F)F)ccc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)c(F)cc21 | 54181b684934a33e8adf4b12f9c9a7d156eb3523be37240d27798eb48d110b93 | [
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2Cc1ccccc1",
"COc1cncc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c1",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1cccc2cccnc12",
"O=C1COc2cc(S(=O)(=O)Nc3nccs3)ccc2N1c1ccc(C(F)(F)F)cc1F",
"O=S(=O)(Nc1ncccn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"COc1cc(C)c(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc3... | [
"71d0e762c91aa9da2317d8a535f216cbd21c2401a8d4422280838de4eb5340d6",
"e2b3f696ea6f277ca2c27c37d9b4363f5186210ae21c7e36f22d81fe3a38f397",
"cf3ce7e3b12520775cc1031c847b1ba8b1f3b7a89e77897843092f0f7ff10bb2",
"84ee00f8741a9434a68792782a12185701c5ebcebee6cad336f97cca1df4b5ea",
"18f91f3671e46cf3e51436f2b27c888473d... | 1.624667 |
chembl:1641766 | COc1cc(F)ccc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21 | b3e8b2a393fa52656f8198141040107c7daf176c3fd73aaddbe9e7b0f21b3799 | [
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2Cc1ccccc1",
"COc1cncc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c1",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1cccc2cccnc12",
"O=C1COc2cc(S(=O)(=O)Nc3nccs3)ccc2N1c1ccc(C(F)(F)F)cc1F",
"O=S(=O)(Nc1ncccn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"COc1cc(C)c(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc3... | [
"71d0e762c91aa9da2317d8a535f216cbd21c2401a8d4422280838de4eb5340d6",
"e2b3f696ea6f277ca2c27c37d9b4363f5186210ae21c7e36f22d81fe3a38f397",
"cf3ce7e3b12520775cc1031c847b1ba8b1f3b7a89e77897843092f0f7ff10bb2",
"84ee00f8741a9434a68792782a12185701c5ebcebee6cad336f97cca1df4b5ea",
"18f91f3671e46cf3e51436f2b27c888473d... | 1.624 |
chembl:1641766 | COc1cc(F)ccc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21 | b3e8b2a393fa52656f8198141040107c7daf176c3fd73aaddbe9e7b0f21b3799 | [
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)c(Cl)c1",
"O=S(=O)(Nc1cscn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(-n2ccnc2)cc1",
"O=S(=O)(Nc1ccno1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"CC(C)c1ccc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)cc1",
"COc1ccc(N2CCOc3cc(S(=O)(=... | [
"de507080b9ca1179ee5de4c35f57a81572dab8c049e3b81d99937a9c6cdab98b",
"f2451cc18cd4520568ae00b6726fd3b72f5266749982b371bdb6afe1b63ca1a9",
"cc226dd480c56f6f558aa21872d4857e579fbb2e8fe084af5256134757c9d5df",
"f376d75d6e9995deb0a49395166dcbbcbb8d045bc174be08ed59253fe0e382ab",
"9af942d2b887ce23e2e26132ab65f011b8a... | 1.624 |
chembl:1641766 | N#Cc1cc(C(F)(F)F)ccc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21 | 789c301d61618f35abf52194f93065b346435293137662f7e66db8f6bf92b145 | [
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)c(Cl)c1",
"O=S(=O)(Nc1cscn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(-n2ccnc2)cc1",
"O=S(=O)(Nc1ccno1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"CC(C)c1ccc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)cc1",
"COc1ccc(N2CCOc3cc(S(=O)(=... | [
"de507080b9ca1179ee5de4c35f57a81572dab8c049e3b81d99937a9c6cdab98b",
"f2451cc18cd4520568ae00b6726fd3b72f5266749982b371bdb6afe1b63ca1a9",
"cc226dd480c56f6f558aa21872d4857e579fbb2e8fe084af5256134757c9d5df",
"f376d75d6e9995deb0a49395166dcbbcbb8d045bc174be08ed59253fe0e382ab",
"9af942d2b887ce23e2e26132ab65f011b8a... | 1.623667 |
chembl:1641766 | N#Cc1cc(C(F)(F)F)ccc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21 | 789c301d61618f35abf52194f93065b346435293137662f7e66db8f6bf92b145 | [
"COc1ncc(C(F)(F)F)cc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(Cl)c(F)c1",
"COc1ccc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c(C#N)c1",
"O=S(=O)(Nc1cccnn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"Cc1cc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c(C)cn1",
"NCc1nsc(NS(=O)(=O)c2ccc3c(c2)OCCN... | [
"e595f7212ea064e1a1a23c19f548b5a92ebedec9e05e76f813705bdcc0faad52",
"6b32981838466b5dbb039b0a86b3e8bae570d0649948da5720f5a5713ce089ea",
"b7532e03f84810a654796a2b885af9a9ffd1993c890ea31d6050eeec88c427bf",
"1f231ddeb17e9fdf7b1e641066ddfe0e2e2a25e7978d2bf84bd71b00d990bb97",
"b06270e90bf2ba2b662553544ff0d6ca38c... | 1.623667 |
chembl:1641766 | O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1-c1ccncc1 | eb9aa88bc9b13b7d9719178a3f5e5947f2c36b749acd6850cf48e97d6fed6722 | [
"COc1ncc(C(F)(F)F)cc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(Cl)c(F)c1",
"COc1ccc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c(C#N)c1",
"O=S(=O)(Nc1cccnn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"Cc1cc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c(C)cn1",
"NCc1nsc(NS(=O)(=O)c2ccc3c(c2)OCCN... | [
"e595f7212ea064e1a1a23c19f548b5a92ebedec9e05e76f813705bdcc0faad52",
"6b32981838466b5dbb039b0a86b3e8bae570d0649948da5720f5a5713ce089ea",
"b7532e03f84810a654796a2b885af9a9ffd1993c890ea31d6050eeec88c427bf",
"1f231ddeb17e9fdf7b1e641066ddfe0e2e2a25e7978d2bf84bd71b00d990bb97",
"b06270e90bf2ba2b662553544ff0d6ca38c... | 1.623 |
chembl:1641766 | O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1-c1ccncc1 | eb9aa88bc9b13b7d9719178a3f5e5947f2c36b749acd6850cf48e97d6fed6722 | [
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2Cc1ccccc1",
"COc1cncc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c1",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1cccc2cccnc12",
"O=C1COc2cc(S(=O)(=O)Nc3nccs3)ccc2N1c1ccc(C(F)(F)F)cc1F",
"O=S(=O)(Nc1ncccn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"COc1cc(C)c(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc3... | [
"71d0e762c91aa9da2317d8a535f216cbd21c2401a8d4422280838de4eb5340d6",
"e2b3f696ea6f277ca2c27c37d9b4363f5186210ae21c7e36f22d81fe3a38f397",
"cf3ce7e3b12520775cc1031c847b1ba8b1f3b7a89e77897843092f0f7ff10bb2",
"84ee00f8741a9434a68792782a12185701c5ebcebee6cad336f97cca1df4b5ea",
"18f91f3671e46cf3e51436f2b27c888473d... | 1.623 |
chembl:1641766 | COc1cc(C#N)ccc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)c(F)cc21 | 71330967166c3821878174435228eec2e843a2f4897918c5eb83851951547e18 | [
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2Cc1ccccc1",
"COc1cncc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c1",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1cccc2cccnc12",
"O=C1COc2cc(S(=O)(=O)Nc3nccs3)ccc2N1c1ccc(C(F)(F)F)cc1F",
"O=S(=O)(Nc1ncccn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"COc1cc(C)c(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc3... | [
"71d0e762c91aa9da2317d8a535f216cbd21c2401a8d4422280838de4eb5340d6",
"e2b3f696ea6f277ca2c27c37d9b4363f5186210ae21c7e36f22d81fe3a38f397",
"cf3ce7e3b12520775cc1031c847b1ba8b1f3b7a89e77897843092f0f7ff10bb2",
"84ee00f8741a9434a68792782a12185701c5ebcebee6cad336f97cca1df4b5ea",
"18f91f3671e46cf3e51436f2b27c888473d... | 1.622667 |
chembl:1641766 | COc1cc(C#N)ccc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)c(F)cc21 | 71330967166c3821878174435228eec2e843a2f4897918c5eb83851951547e18 | [
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)c(Cl)c1",
"O=S(=O)(Nc1cscn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(-n2ccnc2)cc1",
"O=S(=O)(Nc1ccno1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"CC(C)c1ccc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)cc1",
"COc1ccc(N2CCOc3cc(S(=O)(=... | [
"de507080b9ca1179ee5de4c35f57a81572dab8c049e3b81d99937a9c6cdab98b",
"f2451cc18cd4520568ae00b6726fd3b72f5266749982b371bdb6afe1b63ca1a9",
"cc226dd480c56f6f558aa21872d4857e579fbb2e8fe084af5256134757c9d5df",
"f376d75d6e9995deb0a49395166dcbbcbb8d045bc174be08ed59253fe0e382ab",
"9af942d2b887ce23e2e26132ab65f011b8a... | 1.622667 |
chembl:1641766 | COc1cc(C(F)(F)F)ccc1N1C(=O)COc2cc(S(=O)(=O)Nc3nccs3)ccc21 | be7b42fd8df62b2cb19615c6f068bf6c5eba2bcaf76a1b2da70d93287972e172 | [
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)c(Cl)c1",
"O=S(=O)(Nc1cscn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(-n2ccnc2)cc1",
"O=S(=O)(Nc1ccno1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"CC(C)c1ccc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)cc1",
"COc1ccc(N2CCOc3cc(S(=O)(=... | [
"de507080b9ca1179ee5de4c35f57a81572dab8c049e3b81d99937a9c6cdab98b",
"f2451cc18cd4520568ae00b6726fd3b72f5266749982b371bdb6afe1b63ca1a9",
"cc226dd480c56f6f558aa21872d4857e579fbb2e8fe084af5256134757c9d5df",
"f376d75d6e9995deb0a49395166dcbbcbb8d045bc174be08ed59253fe0e382ab",
"9af942d2b887ce23e2e26132ab65f011b8a... | 1.622 |
chembl:1641766 | COc1cc(C(F)(F)F)ccc1N1C(=O)COc2cc(S(=O)(=O)Nc3nccs3)ccc21 | be7b42fd8df62b2cb19615c6f068bf6c5eba2bcaf76a1b2da70d93287972e172 | [
"COc1ncc(C(F)(F)F)cc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(Cl)c(F)c1",
"COc1ccc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c(C#N)c1",
"O=S(=O)(Nc1cccnn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"Cc1cc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c(C)cn1",
"NCc1nsc(NS(=O)(=O)c2ccc3c(c2)OCCN... | [
"e595f7212ea064e1a1a23c19f548b5a92ebedec9e05e76f813705bdcc0faad52",
"6b32981838466b5dbb039b0a86b3e8bae570d0649948da5720f5a5713ce089ea",
"b7532e03f84810a654796a2b885af9a9ffd1993c890ea31d6050eeec88c427bf",
"1f231ddeb17e9fdf7b1e641066ddfe0e2e2a25e7978d2bf84bd71b00d990bb97",
"b06270e90bf2ba2b662553544ff0d6ca38c... | 1.622 |
chembl:1641766 | O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(Cl)cc1CC(O)CO | 04561f18331b91d3b8124cc7647f82412ec1a74336d60f79edc2d693014fa8e3 | [
"COc1ncc(C(F)(F)F)cc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(Cl)c(F)c1",
"COc1ccc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c(C#N)c1",
"O=S(=O)(Nc1cccnn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"Cc1cc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c(C)cn1",
"NCc1nsc(NS(=O)(=O)c2ccc3c(c2)OCCN... | [
"e595f7212ea064e1a1a23c19f548b5a92ebedec9e05e76f813705bdcc0faad52",
"6b32981838466b5dbb039b0a86b3e8bae570d0649948da5720f5a5713ce089ea",
"b7532e03f84810a654796a2b885af9a9ffd1993c890ea31d6050eeec88c427bf",
"1f231ddeb17e9fdf7b1e641066ddfe0e2e2a25e7978d2bf84bd71b00d990bb97",
"b06270e90bf2ba2b662553544ff0d6ca38c... | 1.621667 |
chembl:1641766 | O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(Cl)cc1CC(O)CO | 04561f18331b91d3b8124cc7647f82412ec1a74336d60f79edc2d693014fa8e3 | [
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2Cc1ccccc1",
"COc1cncc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c1",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1cccc2cccnc12",
"O=C1COc2cc(S(=O)(=O)Nc3nccs3)ccc2N1c1ccc(C(F)(F)F)cc1F",
"O=S(=O)(Nc1ncccn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"COc1cc(C)c(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc3... | [
"71d0e762c91aa9da2317d8a535f216cbd21c2401a8d4422280838de4eb5340d6",
"e2b3f696ea6f277ca2c27c37d9b4363f5186210ae21c7e36f22d81fe3a38f397",
"cf3ce7e3b12520775cc1031c847b1ba8b1f3b7a89e77897843092f0f7ff10bb2",
"84ee00f8741a9434a68792782a12185701c5ebcebee6cad336f97cca1df4b5ea",
"18f91f3671e46cf3e51436f2b27c888473d... | 1.621667 |
chembl:1641766 | O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1CCO | 805481875728e895d667001f7f483720d7d50b0dcc7a495a910f031d020b5b7b | [
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2Cc1ccccc1",
"COc1cncc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c1",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1cccc2cccnc12",
"O=C1COc2cc(S(=O)(=O)Nc3nccs3)ccc2N1c1ccc(C(F)(F)F)cc1F",
"O=S(=O)(Nc1ncccn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"COc1cc(C)c(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc3... | [
"71d0e762c91aa9da2317d8a535f216cbd21c2401a8d4422280838de4eb5340d6",
"e2b3f696ea6f277ca2c27c37d9b4363f5186210ae21c7e36f22d81fe3a38f397",
"cf3ce7e3b12520775cc1031c847b1ba8b1f3b7a89e77897843092f0f7ff10bb2",
"84ee00f8741a9434a68792782a12185701c5ebcebee6cad336f97cca1df4b5ea",
"18f91f3671e46cf3e51436f2b27c888473d... | 1.621333 |
chembl:1641766 | O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1CCO | 805481875728e895d667001f7f483720d7d50b0dcc7a495a910f031d020b5b7b | [
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)c(Cl)c1",
"O=S(=O)(Nc1cscn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(-n2ccnc2)cc1",
"O=S(=O)(Nc1ccno1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"CC(C)c1ccc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)cc1",
"COc1ccc(N2CCOc3cc(S(=O)(=... | [
"de507080b9ca1179ee5de4c35f57a81572dab8c049e3b81d99937a9c6cdab98b",
"f2451cc18cd4520568ae00b6726fd3b72f5266749982b371bdb6afe1b63ca1a9",
"cc226dd480c56f6f558aa21872d4857e579fbb2e8fe084af5256134757c9d5df",
"f376d75d6e9995deb0a49395166dcbbcbb8d045bc174be08ed59253fe0e382ab",
"9af942d2b887ce23e2e26132ab65f011b8a... | 1.621333 |
chembl:1641766 | O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccccc1N1CCNCC1 | b4c169895e4ad81cc341e35cccf8fb61406d2482d4fa6e3083f64e650e7d4eb0 | [
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)c(Cl)c1",
"O=S(=O)(Nc1cscn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(-n2ccnc2)cc1",
"O=S(=O)(Nc1ccno1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"CC(C)c1ccc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)cc1",
"COc1ccc(N2CCOc3cc(S(=O)(=... | [
"de507080b9ca1179ee5de4c35f57a81572dab8c049e3b81d99937a9c6cdab98b",
"f2451cc18cd4520568ae00b6726fd3b72f5266749982b371bdb6afe1b63ca1a9",
"cc226dd480c56f6f558aa21872d4857e579fbb2e8fe084af5256134757c9d5df",
"f376d75d6e9995deb0a49395166dcbbcbb8d045bc174be08ed59253fe0e382ab",
"9af942d2b887ce23e2e26132ab65f011b8a... | 1.62 |
chembl:1641766 | O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccccc1N1CCNCC1 | b4c169895e4ad81cc341e35cccf8fb61406d2482d4fa6e3083f64e650e7d4eb0 | [
"COc1ncc(C(F)(F)F)cc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(Cl)c(F)c1",
"COc1ccc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c(C#N)c1",
"O=S(=O)(Nc1cccnn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"Cc1cc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c(C)cn1",
"NCc1nsc(NS(=O)(=O)c2ccc3c(c2)OCCN... | [
"e595f7212ea064e1a1a23c19f548b5a92ebedec9e05e76f813705bdcc0faad52",
"6b32981838466b5dbb039b0a86b3e8bae570d0649948da5720f5a5713ce089ea",
"b7532e03f84810a654796a2b885af9a9ffd1993c890ea31d6050eeec88c427bf",
"1f231ddeb17e9fdf7b1e641066ddfe0e2e2a25e7978d2bf84bd71b00d990bb97",
"b06270e90bf2ba2b662553544ff0d6ca38c... | 1.62 |
chembl:1641766 | O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1C[C@H](O)CO | af1680b954462b6cb9d89c1b822648daa5d92485f05b6467a30d471f282deac7 | [
"COc1ncc(C(F)(F)F)cc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(Cl)c(F)c1",
"COc1ccc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c(C#N)c1",
"O=S(=O)(Nc1cccnn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"Cc1cc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c(C)cn1",
"NCc1nsc(NS(=O)(=O)c2ccc3c(c2)OCCN... | [
"e595f7212ea064e1a1a23c19f548b5a92ebedec9e05e76f813705bdcc0faad52",
"6b32981838466b5dbb039b0a86b3e8bae570d0649948da5720f5a5713ce089ea",
"b7532e03f84810a654796a2b885af9a9ffd1993c890ea31d6050eeec88c427bf",
"1f231ddeb17e9fdf7b1e641066ddfe0e2e2a25e7978d2bf84bd71b00d990bb97",
"b06270e90bf2ba2b662553544ff0d6ca38c... | 1.619667 |
chembl:1641766 | O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1C[C@H](O)CO | af1680b954462b6cb9d89c1b822648daa5d92485f05b6467a30d471f282deac7 | [
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2Cc1ccccc1",
"COc1cncc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c1",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1cccc2cccnc12",
"O=C1COc2cc(S(=O)(=O)Nc3nccs3)ccc2N1c1ccc(C(F)(F)F)cc1F",
"O=S(=O)(Nc1ncccn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"COc1cc(C)c(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc3... | [
"71d0e762c91aa9da2317d8a535f216cbd21c2401a8d4422280838de4eb5340d6",
"e2b3f696ea6f277ca2c27c37d9b4363f5186210ae21c7e36f22d81fe3a38f397",
"cf3ce7e3b12520775cc1031c847b1ba8b1f3b7a89e77897843092f0f7ff10bb2",
"84ee00f8741a9434a68792782a12185701c5ebcebee6cad336f97cca1df4b5ea",
"18f91f3671e46cf3e51436f2b27c888473d... | 1.619667 |
chembl:1641766 | N#Cc1cc(Cl)ccc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21 | bfa076e4709714fc903d19347c7ea0869e6a5e5c59a7bb2d52cd9c041b814f9c | [
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2Cc1ccccc1",
"COc1cncc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c1",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1cccc2cccnc12",
"O=C1COc2cc(S(=O)(=O)Nc3nccs3)ccc2N1c1ccc(C(F)(F)F)cc1F",
"O=S(=O)(Nc1ncccn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"COc1cc(C)c(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc3... | [
"71d0e762c91aa9da2317d8a535f216cbd21c2401a8d4422280838de4eb5340d6",
"e2b3f696ea6f277ca2c27c37d9b4363f5186210ae21c7e36f22d81fe3a38f397",
"cf3ce7e3b12520775cc1031c847b1ba8b1f3b7a89e77897843092f0f7ff10bb2",
"84ee00f8741a9434a68792782a12185701c5ebcebee6cad336f97cca1df4b5ea",
"18f91f3671e46cf3e51436f2b27c888473d... | 1.619333 |
chembl:1641766 | N#Cc1cc(Cl)ccc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21 | bfa076e4709714fc903d19347c7ea0869e6a5e5c59a7bb2d52cd9c041b814f9c | [
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)c(Cl)c1",
"O=S(=O)(Nc1cscn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(-n2ccnc2)cc1",
"O=S(=O)(Nc1ccno1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"CC(C)c1ccc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)cc1",
"COc1ccc(N2CCOc3cc(S(=O)(=... | [
"de507080b9ca1179ee5de4c35f57a81572dab8c049e3b81d99937a9c6cdab98b",
"f2451cc18cd4520568ae00b6726fd3b72f5266749982b371bdb6afe1b63ca1a9",
"cc226dd480c56f6f558aa21872d4857e579fbb2e8fe084af5256134757c9d5df",
"f376d75d6e9995deb0a49395166dcbbcbb8d045bc174be08ed59253fe0e382ab",
"9af942d2b887ce23e2e26132ab65f011b8a... | 1.619333 |
chembl:1641766 | COc1ccc(C(F)(F)F)cc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21 | 3a0fd34544f7f3ae2f9bfc18ed8f201429824e3b7330ee30c7038c69a41a9495 | [
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)c(Cl)c1",
"O=S(=O)(Nc1cscn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(-n2ccnc2)cc1",
"O=S(=O)(Nc1ccno1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"CC(C)c1ccc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)cc1",
"COc1ccc(N2CCOc3cc(S(=O)(=... | [
"de507080b9ca1179ee5de4c35f57a81572dab8c049e3b81d99937a9c6cdab98b",
"f2451cc18cd4520568ae00b6726fd3b72f5266749982b371bdb6afe1b63ca1a9",
"cc226dd480c56f6f558aa21872d4857e579fbb2e8fe084af5256134757c9d5df",
"f376d75d6e9995deb0a49395166dcbbcbb8d045bc174be08ed59253fe0e382ab",
"9af942d2b887ce23e2e26132ab65f011b8a... | 1.618667 |
chembl:1641766 | COc1ccc(C(F)(F)F)cc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21 | 3a0fd34544f7f3ae2f9bfc18ed8f201429824e3b7330ee30c7038c69a41a9495 | [
"COc1ncc(C(F)(F)F)cc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(Cl)c(F)c1",
"COc1ccc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c(C#N)c1",
"O=S(=O)(Nc1cccnn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"Cc1cc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c(C)cn1",
"NCc1nsc(NS(=O)(=O)c2ccc3c(c2)OCCN... | [
"e595f7212ea064e1a1a23c19f548b5a92ebedec9e05e76f813705bdcc0faad52",
"6b32981838466b5dbb039b0a86b3e8bae570d0649948da5720f5a5713ce089ea",
"b7532e03f84810a654796a2b885af9a9ffd1993c890ea31d6050eeec88c427bf",
"1f231ddeb17e9fdf7b1e641066ddfe0e2e2a25e7978d2bf84bd71b00d990bb97",
"b06270e90bf2ba2b662553544ff0d6ca38c... | 1.618667 |
chembl:1641766 | O=S(=O)(Nc1ccccn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1C1=CCNCC1 | 080cdbe7428b64b42f7668bfe6432312f27ac2422d78c036ffc74d0cda55e637 | [
"COc1ncc(C(F)(F)F)cc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(Cl)c(F)c1",
"COc1ccc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c(C#N)c1",
"O=S(=O)(Nc1cccnn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"Cc1cc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c(C)cn1",
"NCc1nsc(NS(=O)(=O)c2ccc3c(c2)OCCN... | [
"e595f7212ea064e1a1a23c19f548b5a92ebedec9e05e76f813705bdcc0faad52",
"6b32981838466b5dbb039b0a86b3e8bae570d0649948da5720f5a5713ce089ea",
"b7532e03f84810a654796a2b885af9a9ffd1993c890ea31d6050eeec88c427bf",
"1f231ddeb17e9fdf7b1e641066ddfe0e2e2a25e7978d2bf84bd71b00d990bb97",
"b06270e90bf2ba2b662553544ff0d6ca38c... | 1.618333 |
chembl:1641766 | O=S(=O)(Nc1ccccn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1C1=CCNCC1 | 080cdbe7428b64b42f7668bfe6432312f27ac2422d78c036ffc74d0cda55e637 | [
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2Cc1ccccc1",
"COc1cncc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c1",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1cccc2cccnc12",
"O=C1COc2cc(S(=O)(=O)Nc3nccs3)ccc2N1c1ccc(C(F)(F)F)cc1F",
"O=S(=O)(Nc1ncccn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"COc1cc(C)c(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc3... | [
"71d0e762c91aa9da2317d8a535f216cbd21c2401a8d4422280838de4eb5340d6",
"e2b3f696ea6f277ca2c27c37d9b4363f5186210ae21c7e36f22d81fe3a38f397",
"cf3ce7e3b12520775cc1031c847b1ba8b1f3b7a89e77897843092f0f7ff10bb2",
"84ee00f8741a9434a68792782a12185701c5ebcebee6cad336f97cca1df4b5ea",
"18f91f3671e46cf3e51436f2b27c888473d... | 1.618333 |
chembl:1641766 | COc1cc(C#N)ccc1N1CC(C)Oc2cc(S(=O)(=O)Nc3nccs3)ccc21 | ba99fff2ee6ab09cb08d95916064cfe8f3b5bf3b742733f7b0249b03892b736d | [
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2Cc1ccccc1",
"COc1cncc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c1",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1cccc2cccnc12",
"O=C1COc2cc(S(=O)(=O)Nc3nccs3)ccc2N1c1ccc(C(F)(F)F)cc1F",
"O=S(=O)(Nc1ncccn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"COc1cc(C)c(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc3... | [
"71d0e762c91aa9da2317d8a535f216cbd21c2401a8d4422280838de4eb5340d6",
"e2b3f696ea6f277ca2c27c37d9b4363f5186210ae21c7e36f22d81fe3a38f397",
"cf3ce7e3b12520775cc1031c847b1ba8b1f3b7a89e77897843092f0f7ff10bb2",
"84ee00f8741a9434a68792782a12185701c5ebcebee6cad336f97cca1df4b5ea",
"18f91f3671e46cf3e51436f2b27c888473d... | 1.618 |
chembl:1641766 | COc1cc(C#N)ccc1N1CC(C)Oc2cc(S(=O)(=O)Nc3nccs3)ccc21 | ba99fff2ee6ab09cb08d95916064cfe8f3b5bf3b742733f7b0249b03892b736d | [
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)c(Cl)c1",
"O=S(=O)(Nc1cscn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(-n2ccnc2)cc1",
"O=S(=O)(Nc1ccno1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"CC(C)c1ccc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)cc1",
"COc1ccc(N2CCOc3cc(S(=O)(=... | [
"de507080b9ca1179ee5de4c35f57a81572dab8c049e3b81d99937a9c6cdab98b",
"f2451cc18cd4520568ae00b6726fd3b72f5266749982b371bdb6afe1b63ca1a9",
"cc226dd480c56f6f558aa21872d4857e579fbb2e8fe084af5256134757c9d5df",
"f376d75d6e9995deb0a49395166dcbbcbb8d045bc174be08ed59253fe0e382ab",
"9af942d2b887ce23e2e26132ab65f011b8a... | 1.618 |
chembl:1641766 | C[C@@H]1CN(c2ccc(C(F)(F)F)cc2C#N)c2ccc(S(=O)(=O)Nc3nccs3)cc2O1 | 9d0e328916b876bd9f9d8ba7063714a5943ede03e1807465573ba8fe42a2aa0f | [
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)c(Cl)c1",
"O=S(=O)(Nc1cscn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(-n2ccnc2)cc1",
"O=S(=O)(Nc1ccno1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"CC(C)c1ccc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)cc1",
"COc1ccc(N2CCOc3cc(S(=O)(=... | [
"de507080b9ca1179ee5de4c35f57a81572dab8c049e3b81d99937a9c6cdab98b",
"f2451cc18cd4520568ae00b6726fd3b72f5266749982b371bdb6afe1b63ca1a9",
"cc226dd480c56f6f558aa21872d4857e579fbb2e8fe084af5256134757c9d5df",
"f376d75d6e9995deb0a49395166dcbbcbb8d045bc174be08ed59253fe0e382ab",
"9af942d2b887ce23e2e26132ab65f011b8a... | 1.617667 |
chembl:1641766 | C[C@@H]1CN(c2ccc(C(F)(F)F)cc2C#N)c2ccc(S(=O)(=O)Nc3nccs3)cc2O1 | 9d0e328916b876bd9f9d8ba7063714a5943ede03e1807465573ba8fe42a2aa0f | [
"COc1ncc(C(F)(F)F)cc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(Cl)c(F)c1",
"COc1ccc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c(C#N)c1",
"O=S(=O)(Nc1cccnn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"Cc1cc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c(C)cn1",
"NCc1nsc(NS(=O)(=O)c2ccc3c(c2)OCCN... | [
"e595f7212ea064e1a1a23c19f548b5a92ebedec9e05e76f813705bdcc0faad52",
"6b32981838466b5dbb039b0a86b3e8bae570d0649948da5720f5a5713ce089ea",
"b7532e03f84810a654796a2b885af9a9ffd1993c890ea31d6050eeec88c427bf",
"1f231ddeb17e9fdf7b1e641066ddfe0e2e2a25e7978d2bf84bd71b00d990bb97",
"b06270e90bf2ba2b662553544ff0d6ca38c... | 1.617667 |
chembl:1641766 | COc1ccc(C#N)cc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21 | 0cf6be8d9661072c93a2e1d6e5bc654f28ae2d0432c624323a0916382b71c68a | [
"COc1ncc(C(F)(F)F)cc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(Cl)c(F)c1",
"COc1ccc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c(C#N)c1",
"O=S(=O)(Nc1cccnn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"Cc1cc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c(C)cn1",
"NCc1nsc(NS(=O)(=O)c2ccc3c(c2)OCCN... | [
"e595f7212ea064e1a1a23c19f548b5a92ebedec9e05e76f813705bdcc0faad52",
"6b32981838466b5dbb039b0a86b3e8bae570d0649948da5720f5a5713ce089ea",
"b7532e03f84810a654796a2b885af9a9ffd1993c890ea31d6050eeec88c427bf",
"1f231ddeb17e9fdf7b1e641066ddfe0e2e2a25e7978d2bf84bd71b00d990bb97",
"b06270e90bf2ba2b662553544ff0d6ca38c... | 1.617333 |
chembl:1641766 | COc1ccc(C#N)cc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21 | 0cf6be8d9661072c93a2e1d6e5bc654f28ae2d0432c624323a0916382b71c68a | [
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2Cc1ccccc1",
"COc1cncc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c1",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1cccc2cccnc12",
"O=C1COc2cc(S(=O)(=O)Nc3nccs3)ccc2N1c1ccc(C(F)(F)F)cc1F",
"O=S(=O)(Nc1ncccn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"COc1cc(C)c(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc3... | [
"71d0e762c91aa9da2317d8a535f216cbd21c2401a8d4422280838de4eb5340d6",
"e2b3f696ea6f277ca2c27c37d9b4363f5186210ae21c7e36f22d81fe3a38f397",
"cf3ce7e3b12520775cc1031c847b1ba8b1f3b7a89e77897843092f0f7ff10bb2",
"84ee00f8741a9434a68792782a12185701c5ebcebee6cad336f97cca1df4b5ea",
"18f91f3671e46cf3e51436f2b27c888473d... | 1.617333 |
chembl:1641766 | COc1cc(C#N)ccc1N1C[C@@H](C)Oc2cc(S(=O)(=O)Nc3nccs3)ccc21 | a158bc328f5b75cb38d18b4a5b0f921e995036c46c3ad6b68e24af16bec64966 | [
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2Cc1ccccc1",
"COc1cncc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c1",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1cccc2cccnc12",
"O=C1COc2cc(S(=O)(=O)Nc3nccs3)ccc2N1c1ccc(C(F)(F)F)cc1F",
"O=S(=O)(Nc1ncccn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"COc1cc(C)c(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc3... | [
"71d0e762c91aa9da2317d8a535f216cbd21c2401a8d4422280838de4eb5340d6",
"e2b3f696ea6f277ca2c27c37d9b4363f5186210ae21c7e36f22d81fe3a38f397",
"cf3ce7e3b12520775cc1031c847b1ba8b1f3b7a89e77897843092f0f7ff10bb2",
"84ee00f8741a9434a68792782a12185701c5ebcebee6cad336f97cca1df4b5ea",
"18f91f3671e46cf3e51436f2b27c888473d... | 1.617333 |
chembl:1641766 | COc1cc(C#N)ccc1N1C[C@@H](C)Oc2cc(S(=O)(=O)Nc3nccs3)ccc21 | a158bc328f5b75cb38d18b4a5b0f921e995036c46c3ad6b68e24af16bec64966 | [
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)c(Cl)c1",
"O=S(=O)(Nc1cscn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(-n2ccnc2)cc1",
"O=S(=O)(Nc1ccno1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"CC(C)c1ccc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)cc1",
"COc1ccc(N2CCOc3cc(S(=O)(=... | [
"de507080b9ca1179ee5de4c35f57a81572dab8c049e3b81d99937a9c6cdab98b",
"f2451cc18cd4520568ae00b6726fd3b72f5266749982b371bdb6afe1b63ca1a9",
"cc226dd480c56f6f558aa21872d4857e579fbb2e8fe084af5256134757c9d5df",
"f376d75d6e9995deb0a49395166dcbbcbb8d045bc174be08ed59253fe0e382ab",
"9af942d2b887ce23e2e26132ab65f011b8a... | 1.617333 |
chembl:1641766 | O=S(=O)(Nc1ccncn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Br | 261ca3ced9d3e91371f197ef7bfa5b46efff6738dc0c265bdd24f8a9c66fff9d | [
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)c(Cl)c1",
"O=S(=O)(Nc1cscn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(-n2ccnc2)cc1",
"O=S(=O)(Nc1ccno1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"CC(C)c1ccc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)cc1",
"COc1ccc(N2CCOc3cc(S(=O)(=... | [
"de507080b9ca1179ee5de4c35f57a81572dab8c049e3b81d99937a9c6cdab98b",
"f2451cc18cd4520568ae00b6726fd3b72f5266749982b371bdb6afe1b63ca1a9",
"cc226dd480c56f6f558aa21872d4857e579fbb2e8fe084af5256134757c9d5df",
"f376d75d6e9995deb0a49395166dcbbcbb8d045bc174be08ed59253fe0e382ab",
"9af942d2b887ce23e2e26132ab65f011b8a... | 1.617333 |
chembl:1641766 | O=S(=O)(Nc1ccncn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Br | 261ca3ced9d3e91371f197ef7bfa5b46efff6738dc0c265bdd24f8a9c66fff9d | [
"COc1ncc(C(F)(F)F)cc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21",
"O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(Cl)c(F)c1",
"COc1ccc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c(C#N)c1",
"O=S(=O)(Nc1cccnn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl",
"Cc1cc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c(C)cn1",
"NCc1nsc(NS(=O)(=O)c2ccc3c(c2)OCCN... | [
"e595f7212ea064e1a1a23c19f548b5a92ebedec9e05e76f813705bdcc0faad52",
"6b32981838466b5dbb039b0a86b3e8bae570d0649948da5720f5a5713ce089ea",
"b7532e03f84810a654796a2b885af9a9ffd1993c890ea31d6050eeec88c427bf",
"1f231ddeb17e9fdf7b1e641066ddfe0e2e2a25e7978d2bf84bd71b00d990bb97",
"b06270e90bf2ba2b662553544ff0d6ca38c... | 1.617333 |
chembl:1642440 | COc1cc(-c2nc3c(c(C(C)(C)O)n2)OC[C@@H]2COCCN32)c2cc[nH]c2c1 | 3c5e5b3d1ce3178243201c89e1c969d663f5692f9f5c3716acbb92cb81add0d4 | [
"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... | 1.647333 |
chembl:1642440 | COc1cc(-c2nc3c(c(C(C)(C)O)n2)OC[C@@H]2COCCN32)c2cc[nH]c2c1 | 3c5e5b3d1ce3178243201c89e1c969d663f5692f9f5c3716acbb92cb81add0d4 | [
"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... | 1.647333 |
chembl:1642440 | CC(C)(O)c1nc(-c2cccc3[nH]ccc23)nc2c1OC[C@@H]1COCCN21 | 30c7fa90f59cf1188e429bae28eb0af9b46798dbc6205fb8fab3d68a826fd13d | [
"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... | 1.645333 |
chembl:1642440 | CC(C)(O)c1nc(-c2cccc3[nH]ccc23)nc2c1OC[C@@H]1COCCN21 | 30c7fa90f59cf1188e429bae28eb0af9b46798dbc6205fb8fab3d68a826fd13d | [
"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... | 1.645333 |
chembl:1642440 | COc1cc(-c2nc3c(c(C(C)(C)S(C)(=O)=O)n2)OC[C@@H]2COCCN32)c2cc[nH]c2c1 | 89237250ef34f6bbb1e90d3799b805feba1d571072adf45f4daddfda56224c08 | [
"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... | 1.644667 |
chembl:1642440 | COc1cc(-c2nc3c(c(C(C)(C)S(C)(=O)=O)n2)OC[C@@H]2COCCN32)c2cc[nH]c2c1 | 89237250ef34f6bbb1e90d3799b805feba1d571072adf45f4daddfda56224c08 | [
"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... | 1.644667 |
chembl:1642440 | COc1cc(-c2nc3c(c(C4(S(C)(=O)=O)CCC4)n2)OC[C@@H]2COCCN32)c2cc[nH]c2c1 | 4ce6f22f987675e523fadf66c741f1fc95760dac0fa90ecd9df90d2b99dad49f | [
"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... | 1.644333 |
chembl:1642440 | COc1cc(-c2nc3c(c(C4(S(C)(=O)=O)CCC4)n2)OC[C@@H]2COCCN32)c2cc[nH]c2c1 | 4ce6f22f987675e523fadf66c741f1fc95760dac0fa90ecd9df90d2b99dad49f | [
"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... | 1.644333 |
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