assay_uid stringlengths 9 15 | positive_smiles stringlengths 2 615 | positive_smiles_hash stringlengths 64 64 | negative_smiles listlengths 7 7 | negative_smiles_hashes listlengths 7 7 | example_weight float32 1 1.71 |
|---|---|---|---|---|---|
pubchem:743359 | COc1ccc(Cl)cc1C(=O)Nc1ccc(CN2CCN(C(=O)OC(C)(C)C)CC2)cc1 | 54c6393bbf96769d52bd5dd58696a9038d6dc619cd5c2a20c1927f3c5928706f | [
"COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(CN2CCN(C)CC2)cc1",
"CN1CCN(c2ccc(NS(=O)(=O)c3cc(Cl)cc(Cl)c3)cc2)CC1",
"COc1ccc(Cl)c(C(=O)Nc2ccc(CN3CCOCC3)cc2)c1",
"COc1ccc(Cl)c(C(=O)Nc2ccc(CN3CCCCC3)cc2)c1",
"COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(CCN2CCCCC2)cc1",
"CN1CCN(c2ccc(NS(=O)(=O)c3cccc(Cl)c3)cc2)CC1",
"CCN(C(=O)c1cc(Cl)... | [
"1098f10ca3d28ac313524af9de4bbfa9657e75d68da19dac286b14c8f47646bd",
"94d33f9842d296b850f72e9bb5189b429839ff9c476ea6f69137c377384f1e5d",
"a04bee69445beeed3a3bad2297e308225a20de8438c866db032ec18ae314593f",
"786f2e090d4de120d16abc35bcd4dd431df568727d88a24ab9ddda867f727f8f",
"9e2fab4a29cf2564463c2be4b01d489be23... | 1.25 |
pubchem:743359 | COc1ccc(Cl)cc1C(=O)Nc1ccc(CN2CCN(C(=O)OC(C)(C)C)CC2)cc1 | 54c6393bbf96769d52bd5dd58696a9038d6dc619cd5c2a20c1927f3c5928706f | [
"Cc1cc(NC(=O)c2cc(-c3ccc(F)cc3)on2)no1",
"CN1CCN(Cc2ccc(NS(=O)(=O)c3cc(Cl)cc(Cl)c3)cc2)CC1",
"Cc1ccc(-c2cc(C(=O)Nc3cccc(Cl)c3)no2)cc1",
"CN1CCN(Cc2ccc(NS(=O)(=O)c3ccc(F)c(Cl)c3)cc2)CC1",
"O=S(=O)(Nc1ccc(CCN2CCCCC2)cc1)c1ccc(F)c(Cl)c1",
"COc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCCC2)cc1",
"COc1ccc(Cl)c(C(=O)Nc2ccc... | [
"ea7c52da2a98f31d9bd11925d8d9d8bddc7b43b0ecdca5b78ebccd5f7e9a34bd",
"d0df38aa2b2a73a0cb41ebc676ed2cbe34bc9b0d3975a472cc69b2a05514b6bc",
"c259b07ab4deb467b6ce8398af167352e85dcc32c4c5df7a9829b6a1d1b8b7b7",
"3eb3d516c145f5471b600f7a84626dfcad03c41686b86a6a4ee436ac23e53bd6",
"80ca10a55624474e17b432d9e0b38b05ee6... | 1.25 |
pubchem:743359 | COc1ccc(Cl)cc1C(=O)Nc1ccc(CCN2CCN(C)CC2)cc1 | e5540fb4edefac9ec8b1791e009bb6c35739036edc61e6fe4592ee2874d96513 | [
"Cc1cc(NC(=O)c2cc(-c3ccc(F)cc3)on2)no1",
"CN1CCN(Cc2ccc(NS(=O)(=O)c3cc(Cl)cc(Cl)c3)cc2)CC1",
"Cc1ccc(-c2cc(C(=O)Nc3cccc(Cl)c3)no2)cc1",
"CN1CCN(Cc2ccc(NS(=O)(=O)c3ccc(F)c(Cl)c3)cc2)CC1",
"O=S(=O)(Nc1ccc(CCN2CCCCC2)cc1)c1ccc(F)c(Cl)c1",
"COc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCCC2)cc1",
"COc1ccc(Cl)c(C(=O)Nc2ccc... | [
"ea7c52da2a98f31d9bd11925d8d9d8bddc7b43b0ecdca5b78ebccd5f7e9a34bd",
"d0df38aa2b2a73a0cb41ebc676ed2cbe34bc9b0d3975a472cc69b2a05514b6bc",
"c259b07ab4deb467b6ce8398af167352e85dcc32c4c5df7a9829b6a1d1b8b7b7",
"3eb3d516c145f5471b600f7a84626dfcad03c41686b86a6a4ee436ac23e53bd6",
"80ca10a55624474e17b432d9e0b38b05ee6... | 1.25 |
pubchem:743359 | COc1ccc(Cl)cc1C(=O)Nc1ccc(CCN2CCN(C)CC2)cc1 | e5540fb4edefac9ec8b1791e009bb6c35739036edc61e6fe4592ee2874d96513 | [
"O=C(Nc1cccc(Cl)c1)c1cc(-c2ccc(Cl)cc2)on1",
"COc1ccc(Cl)cc1C(=O)Nc1ccc(N2CCOCC2)cc1",
"COc1cccc(-c2cc(C(=O)Nc3cc(Cl)ccc3C)no2)c1",
"COc1ccc(NC(=O)c2cc(-c3ccc(Cl)cc3)on2)cc1Cl",
"CN1CCN(Cc2ccc(NS(=O)(=O)c3cccc(Cl)c3)cc2)CC1",
"COc1ccc(Cl)c(C(=O)Nc2ccc(CCN3CCCCC3)cc2)c1",
"COc1ccc(C(=O)CCN2CCCC(C)C2)cc1"
... | [
"472b4cec76caf198c4cd342b8e9045106d65400f4096acc5a76d1b43813e25e9",
"480d712a8eb203a61a7ec9266daaa5e6ae112e09d3ce92f7805309326509e819",
"4930a7adb3cecc49c7f254c322b7bf87ae9ecb9493201b53cbfd70f9c0c3be94",
"a540d424b4202730cb2ec742ae9f30d2100ed7052c6c0302a229a48665fbdae7",
"36ebb95849ab28d467ec9f9f94dafcb71cd... | 1.25 |
pubchem:743359 | CC1(C)CCN(CCCC(=O)c2ccc(Br)cc2)CC1 | 05005603cfe9048aa1ae1916a14b6d8f874780df5f430722c7d02aa0af0fb2f6 | [
"O=C(Nc1cccc(Cl)c1)c1cc(-c2ccc(Cl)cc2)on1",
"COc1ccc(Cl)cc1C(=O)Nc1ccc(N2CCOCC2)cc1",
"COc1cccc(-c2cc(C(=O)Nc3cc(Cl)ccc3C)no2)c1",
"COc1ccc(NC(=O)c2cc(-c3ccc(Cl)cc3)on2)cc1Cl",
"CN1CCN(Cc2ccc(NS(=O)(=O)c3cccc(Cl)c3)cc2)CC1",
"COc1ccc(Cl)c(C(=O)Nc2ccc(CCN3CCCCC3)cc2)c1",
"COc1ccc(C(=O)CCN2CCCC(C)C2)cc1"
... | [
"472b4cec76caf198c4cd342b8e9045106d65400f4096acc5a76d1b43813e25e9",
"480d712a8eb203a61a7ec9266daaa5e6ae112e09d3ce92f7805309326509e819",
"4930a7adb3cecc49c7f254c322b7bf87ae9ecb9493201b53cbfd70f9c0c3be94",
"a540d424b4202730cb2ec742ae9f30d2100ed7052c6c0302a229a48665fbdae7",
"36ebb95849ab28d467ec9f9f94dafcb71cd... | 1.25 |
pubchem:743359 | CC1(C)CCN(CCCC(=O)c2ccc(Br)cc2)CC1 | 05005603cfe9048aa1ae1916a14b6d8f874780df5f430722c7d02aa0af0fb2f6 | [
"CCN(CC)c1ccc(NC(=O)c2ccc(OC)c(Cl)c2)cc1",
"O=S(=O)(Nc1ccc(CN2CCCCC2)cc1)c1cccc(Cl)c1",
"O=C(Nc1ccc(OCc2ccccc2)c(Cl)c1)c1cc(-c2cccc(O)c2)on1",
"O=S(=O)(Nc1ccc(CCN2CCCCC2)cc1)c1cc(Cl)cc(Cl)c1",
"CN1CCN(CCc2ccc(NS(=O)(=O)c3cc(Cl)cc(Cl)c3)cc2)CC1",
"CN1CCN(c2ccc(NS(=O)(=O)c3ccc(F)c(Cl)c3)cc2)CC1",
"O=S(=O)... | [
"f19a4677f00ffbf66cd8f93778f98accf3cf6035f05fa3c5fcf56921591c8752",
"df3ad90748bdc9cc08df1e42698733bec0a9f68e6b3fce4b2ca68f5fda20b149",
"dea6f5c4a7f61f77d543808b7f81ae610d8a91a698e672bf44c586df9b3d0d09",
"492a98d4492bf475194778841561d248b07a1738a3ed9e442a6a9fb05bb9c86d",
"86b1963f1815c24ad1726eb1b3d354480e7... | 1.25 |
pubchem:743359 | O=C(Nc1cccc(Cl)c1Cl)c1cc(-c2cccc(O)c2)on1 | 04b3c58a9a04901ce2f1b9e3d5eeb62ed7d34e7f7d998c67c4d8fbb5708b9079 | [
"CCN(CC)c1ccc(NC(=O)c2ccc(OC)c(Cl)c2)cc1",
"O=S(=O)(Nc1ccc(CN2CCCCC2)cc1)c1cccc(Cl)c1",
"O=C(Nc1ccc(OCc2ccccc2)c(Cl)c1)c1cc(-c2cccc(O)c2)on1",
"O=S(=O)(Nc1ccc(CCN2CCCCC2)cc1)c1cc(Cl)cc(Cl)c1",
"CN1CCN(CCc2ccc(NS(=O)(=O)c3cc(Cl)cc(Cl)c3)cc2)CC1",
"CN1CCN(c2ccc(NS(=O)(=O)c3ccc(F)c(Cl)c3)cc2)CC1",
"O=S(=O)... | [
"f19a4677f00ffbf66cd8f93778f98accf3cf6035f05fa3c5fcf56921591c8752",
"df3ad90748bdc9cc08df1e42698733bec0a9f68e6b3fce4b2ca68f5fda20b149",
"dea6f5c4a7f61f77d543808b7f81ae610d8a91a698e672bf44c586df9b3d0d09",
"492a98d4492bf475194778841561d248b07a1738a3ed9e442a6a9fb05bb9c86d",
"86b1963f1815c24ad1726eb1b3d354480e7... | 1.25 |
pubchem:743359 | O=C(Nc1cccc(Cl)c1Cl)c1cc(-c2cccc(O)c2)on1 | 04b3c58a9a04901ce2f1b9e3d5eeb62ed7d34e7f7d998c67c4d8fbb5708b9079 | [
"COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(CN2CCCCC2)cc1",
"O=C(Nc1ccccc1OCc1ccccc1)c1cc(-c2cccc(O)c2)on1",
"COc1ccc(Cl)cc1C(=O)Nc1ccc(N2CCCCC2)cc1",
"CC1CCN(CCCC(=O)c2ccc(Br)cc2)CC1",
"CC(C)c1cc(C(=O)Nc2ccc(F)cc2F)no1",
"O=C(Nc1ccc(Cl)cc1)c1cc(-c2ccccc2)on1",
"COc1ccc(Cl)c(C(=O)Nc2ccc(CCN3CCN(C)CC3)cc2)c1"
] | [
"984468bfa3a3168d4f39fa71c45b1e216de6900442a2b45e35f908f8bbc6b998",
"53fc5467947470c7c74fbc65fa7e0a04ab971fb986ffb2dd4ce6daee4572f805",
"31aefaced33d6aae606650bea35dd11daff1b6d2dfc958c038107cbbf41b4e11",
"3e5c6756466e70de56ff3624d8a5173f09ef2ebe4e464dbabe00577da0f010ff",
"4da93e6914b4f48d74315ca912607226765... | 1.25 |
pubchem:743359 | COc1ccc(Cl)cc1C(=O)Nc1ccc(CN2CCN(C)CC2)cc1 | db8dbeaba7a5f6f2535d6cafb5ecdb2caae898d5190d85ff10b62a1606b8e90a | [
"COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(CN2CCCCC2)cc1",
"O=C(Nc1ccccc1OCc1ccccc1)c1cc(-c2cccc(O)c2)on1",
"COc1ccc(Cl)cc1C(=O)Nc1ccc(N2CCCCC2)cc1",
"CC1CCN(CCCC(=O)c2ccc(Br)cc2)CC1",
"CC(C)c1cc(C(=O)Nc2ccc(F)cc2F)no1",
"O=C(Nc1ccc(Cl)cc1)c1cc(-c2ccccc2)on1",
"COc1ccc(Cl)c(C(=O)Nc2ccc(CCN3CCN(C)CC3)cc2)c1"
] | [
"984468bfa3a3168d4f39fa71c45b1e216de6900442a2b45e35f908f8bbc6b998",
"53fc5467947470c7c74fbc65fa7e0a04ab971fb986ffb2dd4ce6daee4572f805",
"31aefaced33d6aae606650bea35dd11daff1b6d2dfc958c038107cbbf41b4e11",
"3e5c6756466e70de56ff3624d8a5173f09ef2ebe4e464dbabe00577da0f010ff",
"4da93e6914b4f48d74315ca912607226765... | 1.25 |
pubchem:743359 | COc1ccc(Cl)cc1C(=O)Nc1ccc(CN2CCN(C)CC2)cc1 | db8dbeaba7a5f6f2535d6cafb5ecdb2caae898d5190d85ff10b62a1606b8e90a | [
"CN1CCN(CCc2ccc(NS(=O)(=O)c3ccc(F)c(Cl)c3)cc2)CC1",
"COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(N2CCN(C)CC2)cc1",
"O=C(Nc1ccccc1C(F)(F)F)c1cc(-c2ccccc2)on1",
"COc1ccc(Cl)c(C(=O)Nc2ccc(CCN3CCN(C(=O)OC(C)(C)C)CC3)cc2)c1",
"COc1ccc(Cl)c(C(=O)Nc2cccc(CN3CCN(C(=O)OC(C)(C)C)CC3)c2)c1",
"COc1ccc(NC(=O)c2cc(Cl)cc(Cl)c2OC)cc1"... | [
"1d3132e2286f474ff5ef5fe01029ac6ffce9c188ab971aa4dde5a4855e8c9dd7",
"74d2ec94df3e9ff31f691ec5cefba389c8103c631ef5e61f2a7b32e0e020a9ca",
"8718d60e5d5285afb38f01d05f74c6d28f4ef0dfe8e53706f7a2a382f7e6ae1c",
"3d763e72d1f7d175da8b02ec0237b46b37967cdf4481bcc88b58dd0e90dd131f",
"1846fbad41d36c2efc80f70a8a9d561b5e4... | 1.25 |
pubchem:743359 | O=C(Nc1ccc(CN2CCCCC2)cc1)c1cccc(Cl)c1 | a3a0b3bcdc353ddba901f69e2b8c702e41703e200e7256de4402014a3be762b4 | [
"CN1CCN(CCc2ccc(NS(=O)(=O)c3ccc(F)c(Cl)c3)cc2)CC1",
"COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(N2CCN(C)CC2)cc1",
"O=C(Nc1ccccc1C(F)(F)F)c1cc(-c2ccccc2)on1",
"COc1ccc(Cl)c(C(=O)Nc2ccc(CCN3CCN(C(=O)OC(C)(C)C)CC3)cc2)c1",
"COc1ccc(Cl)c(C(=O)Nc2cccc(CN3CCN(C(=O)OC(C)(C)C)CC3)c2)c1",
"COc1ccc(NC(=O)c2cc(Cl)cc(Cl)c2OC)cc1"... | [
"1d3132e2286f474ff5ef5fe01029ac6ffce9c188ab971aa4dde5a4855e8c9dd7",
"74d2ec94df3e9ff31f691ec5cefba389c8103c631ef5e61f2a7b32e0e020a9ca",
"8718d60e5d5285afb38f01d05f74c6d28f4ef0dfe8e53706f7a2a382f7e6ae1c",
"3d763e72d1f7d175da8b02ec0237b46b37967cdf4481bcc88b58dd0e90dd131f",
"1846fbad41d36c2efc80f70a8a9d561b5e4... | 1.25 |
pubchem:743359 | O=C(Nc1ccc(CN2CCCCC2)cc1)c1cccc(Cl)c1 | a3a0b3bcdc353ddba901f69e2b8c702e41703e200e7256de4402014a3be762b4 | [
"CCc1ccccc1NC(=O)c1cc(-c2ccccc2)on1",
"CN1CCN(c2ccc(NC(=O)c3ccc(OCc4ccccc4)cc3)cc2)CC1",
"COc1ccccc1C(=O)Nc1ccc(CN2CCCCC2)cc1",
"COc1c(Cl)cccc1NC(=O)c1cc(-c2cccc(O)c2)on1",
"C[C@@H]1CCC[C@H](C)N1CCCC(=O)c1ccc(Br)cc1",
"COc1ccc(Cl)c(C(=O)Nc2ccc(CCN3CCOCC3)cc2)c1",
"O=S(=O)(Nc1ccc(CN2CCCCC2)cc1)c1cc(Cl)cc... | [
"479322b95aad7a0aadcd15246841d239008e773e62d73d4abdce759b9ccb913d",
"602c535020ceb2f6726b6b7fb3385e7b5d07a31bd972c23fa9b3b1ba0fb456b1",
"22ec5bf5ed09a264d4bf039d14ef5ec45d257b04b14acdd61b2648877648a947",
"df36aee26375517efad2b7b21625b5c1acd9e081e9a5813d6b6118c2fa154581",
"d1c39fbd9d00bc03267d303ec6ec41a58ef... | 1.25 |
pubchem:743359 | COc1ccc(Cl)cc1C(=O)Nc1ccc(CCN2CCN(C(=O)OC(C)(C)C)CC2)cc1 | 8deedc8ffdca955979b1a0c0f7c45a45bd08fd2b027b8c8e804f57e026f30fc7 | [
"CCc1ccccc1NC(=O)c1cc(-c2ccccc2)on1",
"CN1CCN(c2ccc(NC(=O)c3ccc(OCc4ccccc4)cc3)cc2)CC1",
"COc1ccccc1C(=O)Nc1ccc(CN2CCCCC2)cc1",
"COc1c(Cl)cccc1NC(=O)c1cc(-c2cccc(O)c2)on1",
"C[C@@H]1CCC[C@H](C)N1CCCC(=O)c1ccc(Br)cc1",
"COc1ccc(Cl)c(C(=O)Nc2ccc(CCN3CCOCC3)cc2)c1",
"O=S(=O)(Nc1ccc(CN2CCCCC2)cc1)c1cc(Cl)cc... | [
"479322b95aad7a0aadcd15246841d239008e773e62d73d4abdce759b9ccb913d",
"602c535020ceb2f6726b6b7fb3385e7b5d07a31bd972c23fa9b3b1ba0fb456b1",
"22ec5bf5ed09a264d4bf039d14ef5ec45d257b04b14acdd61b2648877648a947",
"df36aee26375517efad2b7b21625b5c1acd9e081e9a5813d6b6118c2fa154581",
"d1c39fbd9d00bc03267d303ec6ec41a58ef... | 1.25 |
pubchem:743359 | COc1ccc(Cl)cc1C(=O)Nc1ccc(CCN2CCN(C(=O)OC(C)(C)C)CC2)cc1 | 8deedc8ffdca955979b1a0c0f7c45a45bd08fd2b027b8c8e804f57e026f30fc7 | [
"O=C(Nc1ccc(CN2CCCCC2)cc1)c1cc(Cl)ccc1O",
"O=C(Nc1ccc(N2CCCCC2)cc1)c1cccc(OCc2ccccc2)c1",
"O=C(Nc1cccc(Cl)c1)c1cc(-c2ccccc2)on1",
"COc1ccc(Cl)cc1C(=O)Nc1cccc(CN2CCN(C(=O)OC(C)(C)C)CC2)c1",
"CN1CCN(CCc2ccc(NS(=O)(=O)c3cccc(Cl)c3)cc2)CC1",
"COc1ccc(Cl)cc1C(=O)Nc1ccccc1",
"COc1ccc(Cl)c(C(=O)Nc2ccc(CN3CCN(C... | [
"bf97a9ac5ac4ea3bd3c6cc03a5a382092affc38c82ba9a8f6b6da95bf519a117",
"0a4a2702caba544cc0a66f733cac788efb191547410cb435105ca82b6de27dbc",
"7d991cf66d3ed2669d9d49561d23c9a992ad06b677d4965547fdcdc3b0fadc72",
"bd88ddd2f77ea048b3ef649ce4f1349358999c96bc8a9f140a16a9f66b6c38b0",
"e6f781db4b07db496d3ed80581b3a2d89a4... | 1.25 |
pubchem:743359 | CC(C)C1CCN(CCCC(=O)c2ccc(Br)cc2)CC1 | 4a3349d283e79a24208a4e1c153dfce496e36966033ec80d8e05b04cb1bbac23 | [
"O=C(Nc1ccc(CN2CCCCC2)cc1)c1cc(Cl)ccc1O",
"O=C(Nc1ccc(N2CCCCC2)cc1)c1cccc(OCc2ccccc2)c1",
"O=C(Nc1cccc(Cl)c1)c1cc(-c2ccccc2)on1",
"COc1ccc(Cl)cc1C(=O)Nc1cccc(CN2CCN(C(=O)OC(C)(C)C)CC2)c1",
"CN1CCN(CCc2ccc(NS(=O)(=O)c3cccc(Cl)c3)cc2)CC1",
"COc1ccc(Cl)cc1C(=O)Nc1ccccc1",
"COc1ccc(Cl)c(C(=O)Nc2ccc(CN3CCN(C... | [
"bf97a9ac5ac4ea3bd3c6cc03a5a382092affc38c82ba9a8f6b6da95bf519a117",
"0a4a2702caba544cc0a66f733cac788efb191547410cb435105ca82b6de27dbc",
"7d991cf66d3ed2669d9d49561d23c9a992ad06b677d4965547fdcdc3b0fadc72",
"bd88ddd2f77ea048b3ef649ce4f1349358999c96bc8a9f140a16a9f66b6c38b0",
"e6f781db4b07db496d3ed80581b3a2d89a4... | 1.25 |
pubchem:743359 | CC(C)C1CCN(CCCC(=O)c2ccc(Br)cc2)CC1 | 4a3349d283e79a24208a4e1c153dfce496e36966033ec80d8e05b04cb1bbac23 | [
"O=S(=O)(Nc1ccc(CN2CCCCC2)cc1)c1ccc(F)c(Cl)c1",
"Cc1cc(NC(=O)c2ccc(-n3cnnc3)cc2)no1",
"COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(CCN2CCN(C)CC2)cc1",
"CCCc1cc(C(=O)Nc2ccc(Br)cc2)no1",
"COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(CN2CCN(C)CC2)cc1",
"CN1CCN(c2ccc(NS(=O)(=O)c3cc(Cl)cc(Cl)c3)cc2)CC1",
"COc1ccc(Cl)c(C(=O)Nc2ccc(CN3CCO... | [
"435729de28a3fcac9ff2e8883f338cbd698b8506c0b1ba0f7e101b9f77dc4c67",
"2e87d273e98298b517c7f31e0294ad4ea16a9c6b4002cf63721d9502c3a5dca9",
"c09faac57ae2ed9307a07dacb9883c708693d4fcbfaeb4973025ec7498c44c64",
"84fd0e6112fc16af92f5bb9f34ac6ce9ea993dbe0a0db35721eb94760018ca64",
"1098f10ca3d28ac313524af9de4bbfa9657... | 1.25 |
pubchem:743402 | COC(=O)c1ccccc1-c1c2ccc(=N)cc-2oc2cc(N)ccc12 | 39a93408003c74cc6a7aabf4c5318dc7eb8021fbdde583d14be4d0c72ebc5889 | [
"COc1ccc2sc3cccc(NCCN(C)C)c3c(=O)c2c1",
"COc1ccc(S(=O)(=O)N(C(=O)C(C)C)c2ccc3oc(=O)sc3c2)cc1",
"Cc1ccc(CN(C)CC(=O)Nc2cccc([N+](=O)[O-])c2)o1",
"CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NCc2ccc(Cl)cc2)c1C",
"O=C(NCCCN1CCOCC1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl",
"O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc2c(c1)no[n+]2[O-]",
"Cn1... | [
"f029ddedf949e8dc068b05e3f5a700c0b3698e818257b1b8cdc06dc52e3b3e6a",
"a7197a50cc713f209e42116c94996d068dc946922063704557f3d1cf20376b79",
"7afd8de109c04979c926c5ee41837f7125768000251d8a377c43c0e77716714d",
"bf0e9d06dbc4d0b2a73fdb4c7d15c1e5a9717e818f2ca5c1a2228ac43dc98b33",
"2484f53294122ba3762347e5d92044da118... | 1.082542 |
pubchem:743402 | COC(=O)c1ccccc1-c1c2ccc(=N)cc-2oc2cc(N)ccc12 | 39a93408003c74cc6a7aabf4c5318dc7eb8021fbdde583d14be4d0c72ebc5889 | [
"COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC)[C@H]3COC(=O)C23)OCO4)cc(OC)c1O",
"CC(C)c1cccc(-c2csc(C(O)c3ccco3)n2)c1",
"O=C1c2ccc3c4c(ccc(c24)C(=O)N1CCCCO)C(=O)N(CCCCO)C3=O",
"CCCN1C(C(=O)N2CCOCC2)[C@@H](CO)[C@@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@@H]21",
"Cc1ccc(Nc2nc(-c3sc(C)nc3C)cs2)cc1",
"O=C(CC1Sc2ccccc2NC1=O)NNc... | [
"283906711826a45eb52a5940e3112045b25098a1acdfae33337f7163486a3c7e",
"e5c8eafe07c8d76d294d19cd0cebfdf55583b3053a5c3ab92c77e75096ae6b9d",
"7be45f6db295b13ef23782ae89686845db95e051599afd7e9d63f56fef003a23",
"ebd46621afe85fe2b61c479f494ac63e4eb8bc2f5a40854605e925e8443afa36",
"3982d53dc195df0ba79c6dd16d5865a2e64... | 1.082542 |
pubchem:743402 | CCN(CC)C1=CC2=CC(=C(C#N)C#N)CCC2CC1 | 8f3085b642c4aa0fc4e211a23e77eb7fd8d305bc3c8a33c499e781a131231185 | [
"COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC)[C@H]3COC(=O)C23)OCO4)cc(OC)c1O",
"CC(C)c1cccc(-c2csc(C(O)c3ccco3)n2)c1",
"O=C1c2ccc3c4c(ccc(c24)C(=O)N1CCCCO)C(=O)N(CCCCO)C3=O",
"CCCN1C(C(=O)N2CCOCC2)[C@@H](CO)[C@@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@@H]21",
"Cc1ccc(Nc2nc(-c3sc(C)nc3C)cs2)cc1",
"O=C(CC1Sc2ccccc2NC1=O)NNc... | [
"283906711826a45eb52a5940e3112045b25098a1acdfae33337f7163486a3c7e",
"e5c8eafe07c8d76d294d19cd0cebfdf55583b3053a5c3ab92c77e75096ae6b9d",
"7be45f6db295b13ef23782ae89686845db95e051599afd7e9d63f56fef003a23",
"ebd46621afe85fe2b61c479f494ac63e4eb8bc2f5a40854605e925e8443afa36",
"3982d53dc195df0ba79c6dd16d5865a2e64... | 1.068934 |
pubchem:743402 | CCN(CC)C1=CC2=CC(=C(C#N)C#N)CCC2CC1 | 8f3085b642c4aa0fc4e211a23e77eb7fd8d305bc3c8a33c499e781a131231185 | [
"Cn1cc(C(=O)OCC2CCN(CCNS(C)(=O)=O)CC2)c2ccccc21",
"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)NC2CCCCC2)Oc2cc(C#Cc3ccc(F)cc3)ccc2S1(=O)=O",
"C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@H]1CN(C)Cc1ccccn1",
"CCCCCCCCCC(=O)OCC(O)CO",
"CCCCNC(=O)C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2",
"CCOC(=O)CSC1=C(C... | [
"c74073224b1872812672af529018a1a0401e1e8e9603b93f16696e60ed6d3209",
"16f149c91552437ac4301b8d1c264d31bd2fea30754ff1d4a9437a5ea7735d15",
"3b6fd93f22359d4085196964f717f4962ecf5b38a852e3396c7741f960d909dc",
"9d6721c88df2094a668501a110549c7ebc7383694f9ef4b0bbc22ed5dc8bcbd9",
"ed40b41e1393ed5a437c93e1a03e7471d2e... | 1.068934 |
pubchem:743402 | N#CC(C#N)=C1C=C2C=C(N3CCCCCC3)CCC2CC1 | 57e3d87470c08dd8adeca5bdbe16fe8b8cddd8c8dfa5214924aa16bb6c06d2fe | [
"Cn1cc(C(=O)OCC2CCN(CCNS(C)(=O)=O)CC2)c2ccccc21",
"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)NC2CCCCC2)Oc2cc(C#Cc3ccc(F)cc3)ccc2S1(=O)=O",
"C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@H]1CN(C)Cc1ccccn1",
"CCCCCCCCCC(=O)OCC(O)CO",
"CCCCNC(=O)C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2",
"CCOC(=O)CSC1=C(C... | [
"c74073224b1872812672af529018a1a0401e1e8e9603b93f16696e60ed6d3209",
"16f149c91552437ac4301b8d1c264d31bd2fea30754ff1d4a9437a5ea7735d15",
"3b6fd93f22359d4085196964f717f4962ecf5b38a852e3396c7741f960d909dc",
"9d6721c88df2094a668501a110549c7ebc7383694f9ef4b0bbc22ed5dc8bcbd9",
"ed40b41e1393ed5a437c93e1a03e7471d2e... | 1.068666 |
pubchem:743402 | N#CC(C#N)=C1C=C2C=C(N3CCCCCC3)CCC2CC1 | 57e3d87470c08dd8adeca5bdbe16fe8b8cddd8c8dfa5214924aa16bb6c06d2fe | [
"CN(CCOc1ccc(Cl)cc1)C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1",
"Cn1c(CC(=O)NN)c(Sc2ccccc2)c2ccccc21",
"Cc1ccc(S(=O)(=O)NCCCNS(=O)(=O)c2ccc(C)cc2)cc1",
"CC1=Nc2cc(C(=O)NCC3CCCO3)ccc2Sc2ccc(Br)cc21",
"CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)CN1CCOCC1)[C@H](C)CO2",
"Cc1cc(NCc2ccccn2)n2nc(C)... | [
"704bb8e2ce71186b18defadb44418d345f9ca5614d028fc1b658997d383b36aa",
"0d3f20e22020dea313e2d69e5e6d6f323c5ba5ed96b143bee6e6fd64ba7f2d71",
"c828869028170a3d88094b6dca1c4fbc915ead1a6223ac1c04e70fe5c8780b13",
"7f69df62611e7a465904a960922b3a1e156c4a8ad1b77fa9e42f7a8dfb5d444a",
"c8f1668a4b2b41e180abb0ef96cbf16bf62... | 1.068666 |
pubchem:743402 | N#CC(C#N)=C1C=C2C=C(N3CCOCC3)CCC2CC1 | 9f942d9bdcf14fc12eb271d12db416d36968f61f676f519783773ef0c98adeaa | [
"CN(CCOc1ccc(Cl)cc1)C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1",
"Cn1c(CC(=O)NN)c(Sc2ccccc2)c2ccccc21",
"Cc1ccc(S(=O)(=O)NCCCNS(=O)(=O)c2ccc(C)cc2)cc1",
"CC1=Nc2cc(C(=O)NCC3CCCO3)ccc2Sc2ccc(Br)cc21",
"CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)CN1CCOCC1)[C@H](C)CO2",
"Cc1cc(NCc2ccccn2)n2nc(C)... | [
"704bb8e2ce71186b18defadb44418d345f9ca5614d028fc1b658997d383b36aa",
"0d3f20e22020dea313e2d69e5e6d6f323c5ba5ed96b143bee6e6fd64ba7f2d71",
"c828869028170a3d88094b6dca1c4fbc915ead1a6223ac1c04e70fe5c8780b13",
"7f69df62611e7a465904a960922b3a1e156c4a8ad1b77fa9e42f7a8dfb5d444a",
"c8f1668a4b2b41e180abb0ef96cbf16bf62... | 1.061796 |
pubchem:743402 | N#CC(C#N)=C1C=C2C=C(N3CCOCC3)CCC2CC1 | 9f942d9bdcf14fc12eb271d12db416d36968f61f676f519783773ef0c98adeaa | [
"CC(C)c1ccc(CN2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)cc1",
"CCN(CC)C(=S)SSC(=S)N(CC)CC",
"CC(C)(C)N(Cc1ccccc1)C(=O)c1cc2ccccc2o1",
"CCCC(=O)Nc1ccc2c(c1)nc(CN1CCN(C(=O)OCC)CC1)n2CC",
"O=C1C=CC(O)(c2cc(=O)c3c(O)cc(O)cc3o2)C=C1",
"COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1",
"CCN(C(=O)COC(=O)C=Cc1c(C)nn(-c2ccccc2)c1C)c1... | [
"7fadbcfec1ed0d5fbf31efb6aa21d506feb497eb72b863cb1734d3fdcd4effda",
"5ef5fef234fae98d5d5f7dc49d339dcf88dc1b3ebdd2862c898540134c612799",
"ba8c52c37d65ba81213ad73d69ea11749681bc9dc58141b1fb385a7efd18db48",
"44b0a72f100ce1a02a9b2cf48ce243c91228b27e473adac0c08ad8e7a2d9937e",
"0949432f5d0fd5f6c22c48f1f9cd429e30e... | 1.061796 |
pubchem:743402 | C[n+]1c2cc(N)ccc2cc2ccc(N)cc21 | 262b4942ce5fc791e099683d70b93d0906e06acf798007db819f351bc8b11842 | [
"CC(C)c1ccc(CN2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)cc1",
"CCN(CC)C(=S)SSC(=S)N(CC)CC",
"CC(C)(C)N(Cc1ccccc1)C(=O)c1cc2ccccc2o1",
"CCCC(=O)Nc1ccc2c(c1)nc(CN1CCN(C(=O)OCC)CC1)n2CC",
"O=C1C=CC(O)(c2cc(=O)c3c(O)cc(O)cc3o2)C=C1",
"COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1",
"CCN(C(=O)COC(=O)C=Cc1c(C)nn(-c2ccccc2)c1C)c1... | [
"7fadbcfec1ed0d5fbf31efb6aa21d506feb497eb72b863cb1734d3fdcd4effda",
"5ef5fef234fae98d5d5f7dc49d339dcf88dc1b3ebdd2862c898540134c612799",
"ba8c52c37d65ba81213ad73d69ea11749681bc9dc58141b1fb385a7efd18db48",
"44b0a72f100ce1a02a9b2cf48ce243c91228b27e473adac0c08ad8e7a2d9937e",
"0949432f5d0fd5f6c22c48f1f9cd429e30e... | 1.057375 |
pubchem:743402 | C[n+]1c2cc(N)ccc2cc2ccc(N)cc21 | 262b4942ce5fc791e099683d70b93d0906e06acf798007db819f351bc8b11842 | [
"O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1)NCc1cccnc1",
"CCOC1=C2[C@@H](CN(S(=O)(=O)c3ccc(C)cc3)[C@H]2c2ccc(Cl)cc2)c2c(c(O)n(-c3ccccc3)c2O)C1",
"CC(=O)c1cccc(Nc2c3c(nc4ccccc24)CCC3)c1",
"COc1ccc(NC(=O)C2(C)Cc3c(-c4cccc(NC(C)=O)c4)ccnc3O2)cc1",
"CC1CCN(S(=O)(=O)N2CCCC(C(=O)NCc3ccccc3Cl)C2)CC1",
"CCN[C@H]1CN(CC... | [
"89ca799467567947cf614c3d33f5c1d4e1cf79f566a6304c070b4c553306048a",
"1a9867a205ab0b369b0bc087ac44e0215dc46823b83fb993dfe5596277a38a32",
"b43eb32cf3b3785524fe9dcf4f50e27d94bc8f3daa8f664248e7258cad35157c",
"f033f6d2da1d452051b0403ce1700ad34384258815ef677d73c006d8604beb81",
"3ee952352a4f24f94348c40ffe402b77a2a... | 1.057375 |
pubchem:743402 | O=C1C(=Cc2cc(Cl)c(O)c(Cl)c2)SC(=S)N1Cc1ccccc1 | bcb4d71e27ed0e7e77a16a490c6ff7bb267444e34e61b0502b7e524dcfa2fd06 | [
"O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1)NCc1cccnc1",
"CCOC1=C2[C@@H](CN(S(=O)(=O)c3ccc(C)cc3)[C@H]2c2ccc(Cl)cc2)c2c(c(O)n(-c3ccccc3)c2O)C1",
"CC(=O)c1cccc(Nc2c3c(nc4ccccc24)CCC3)c1",
"COc1ccc(NC(=O)C2(C)Cc3c(-c4cccc(NC(C)=O)c4)ccnc3O2)cc1",
"CC1CCN(S(=O)(=O)N2CCCC(C(=O)NCc3ccccc3Cl)C2)CC1",
"CCN[C@H]1CN(CC... | [
"89ca799467567947cf614c3d33f5c1d4e1cf79f566a6304c070b4c553306048a",
"1a9867a205ab0b369b0bc087ac44e0215dc46823b83fb993dfe5596277a38a32",
"b43eb32cf3b3785524fe9dcf4f50e27d94bc8f3daa8f664248e7258cad35157c",
"f033f6d2da1d452051b0403ce1700ad34384258815ef677d73c006d8604beb81",
"3ee952352a4f24f94348c40ffe402b77a2a... | 1.055653 |
pubchem:743402 | O=C1C(=Cc2cc(Cl)c(O)c(Cl)c2)SC(=S)N1Cc1ccccc1 | bcb4d71e27ed0e7e77a16a490c6ff7bb267444e34e61b0502b7e524dcfa2fd06 | [
"CC(=O)NS(=O)(=O)c1ccc(NC(=O)CSc2ccc(Cl)cc2)cc1",
"O=C(c1cccc(F)c1)N1CC[C@@H]2[C@H](CO)Nc3ccc(-c4ccccc4F)cc3[C@@H]21",
"O=C(COC(=O)Cc1ccsc1)Nc1cccc(F)c1",
"CO[C@@H](CN(C)S(=O)(=O)c1ccc(C)cc1)[C@H](C)CN([C@H](C)CO)S(=O)(=O)c1cccc(Cl)c1",
"CCOc1ccc(C(=O)NCC(=O)NNC(=O)c2cc(C)oc2C)cc1OCC",
"CC(C)Oc1ccc(S(=O)(... | [
"fff80436def0517bc4bc161867621d47693baa25b23036b932832e054229ded3",
"a51c636d12ed1abbe97698b98b8bddd9d67f05f022ca6b455b8ff05acfdb1825",
"0a5c07a831a01eb32068862a9dc16848dbcaf347a922f11d35533314ae502319",
"07e33b5379119626c5b978112dd3fe922e139b447463eb55b42c5e6d36cadf2c",
"cb4cd03e01e25b58faf29e28a135e03a318... | 1.055653 |
pubchem:743402 | CCCOc1cc(N(CC)CC)ccc1/C=C(/C#N)c1nc2cc(C)ccc2[nH]1 | a90d5d936d71f8429f833b970a38e037b3ff06e7110cfbc6e28c9088352955a0 | [
"CC(=O)NS(=O)(=O)c1ccc(NC(=O)CSc2ccc(Cl)cc2)cc1",
"O=C(c1cccc(F)c1)N1CC[C@@H]2[C@H](CO)Nc3ccc(-c4ccccc4F)cc3[C@@H]21",
"O=C(COC(=O)Cc1ccsc1)Nc1cccc(F)c1",
"CO[C@@H](CN(C)S(=O)(=O)c1ccc(C)cc1)[C@H](C)CN([C@H](C)CO)S(=O)(=O)c1cccc(Cl)c1",
"CCOc1ccc(C(=O)NCC(=O)NNC(=O)c2cc(C)oc2C)cc1OCC",
"CC(C)Oc1ccc(S(=O)(... | [
"fff80436def0517bc4bc161867621d47693baa25b23036b932832e054229ded3",
"a51c636d12ed1abbe97698b98b8bddd9d67f05f022ca6b455b8ff05acfdb1825",
"0a5c07a831a01eb32068862a9dc16848dbcaf347a922f11d35533314ae502319",
"07e33b5379119626c5b978112dd3fe922e139b447463eb55b42c5e6d36cadf2c",
"cb4cd03e01e25b58faf29e28a135e03a318... | 1.043224 |
pubchem:743402 | CCCOc1cc(N(CC)CC)ccc1/C=C(/C#N)c1nc2cc(C)ccc2[nH]1 | a90d5d936d71f8429f833b970a38e037b3ff06e7110cfbc6e28c9088352955a0 | [
"Cc1ccc(NC(=O)COc2ccc(Br)cc2CO)cc1S(=O)(=O)N1CCOCC1",
"CCOc1ccc(N(CC)C(=O)COc2cc(=O)n(C)c3ccccc23)cc1",
"Cc1cccc(N2CCN(S(=O)(=O)c3cc(-c4cc(C)no4)ccc3C)CC2C)c1",
"Cc1ccc(OCCNC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)cc1",
"O=[N+]([O-])c1ccc(N=Nc2c(Cl)cc(O)cc2Cl)cc1",
"O=C(COC(=O)/C=C/c1ccccc1Cl)NC(=O)NCc1ccccc1",... | [
"42e686636342ed5ddbbda143136054d18fbfdb5b7b559c934d1df888c91d85aa",
"9874fe436320b37af664cd9bc3abe75f7e3698d4339f045e970d1b74fdab423c",
"9498d080f93d5a1e3035c699f62f562827a85fc9b63b91d1b5dddda3829f946d",
"bfeaa2866682990bc3975570e0d5690d183a35b7e634513131bb67eefc612a2f",
"2292b807ff2e30a8506c9c48a65b5648497... | 1.043224 |
pubchem:743402 | COC(=O)c1cc2c(=O)c3ccccc3oc2nc1/C=C/N(C)C | 817a07d395c56596f9a7edc15beaf3780a819388cf114d6e5a89083beb8d11a2 | [
"Cc1ccc(NC(=O)COc2ccc(Br)cc2CO)cc1S(=O)(=O)N1CCOCC1",
"CCOc1ccc(N(CC)C(=O)COc2cc(=O)n(C)c3ccccc23)cc1",
"Cc1cccc(N2CCN(S(=O)(=O)c3cc(-c4cc(C)no4)ccc3C)CC2C)c1",
"Cc1ccc(OCCNC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)cc1",
"O=[N+]([O-])c1ccc(N=Nc2c(Cl)cc(O)cc2Cl)cc1",
"O=C(COC(=O)/C=C/c1ccccc1Cl)NC(=O)NCc1ccccc1",... | [
"42e686636342ed5ddbbda143136054d18fbfdb5b7b559c934d1df888c91d85aa",
"9874fe436320b37af664cd9bc3abe75f7e3698d4339f045e970d1b74fdab423c",
"9498d080f93d5a1e3035c699f62f562827a85fc9b63b91d1b5dddda3829f946d",
"bfeaa2866682990bc3975570e0d5690d183a35b7e634513131bb67eefc612a2f",
"2292b807ff2e30a8506c9c48a65b5648497... | 1.042147 |
pubchem:743402 | COC(=O)c1cc2c(=O)c3ccccc3oc2nc1/C=C/N(C)C | 817a07d395c56596f9a7edc15beaf3780a819388cf114d6e5a89083beb8d11a2 | [
"O=C(CCNC(=O)c1ccco1)Nc1nc(-c2ccccc2)cs1",
"Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)/C=C/c3ccc(Cl)cc3)CC2)c(C)c1",
"CCN(CC)C(=O)c1oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2c1C",
"Cc1cc(C)c2nc(Cl)c(CN(Cc3ccco3)C(=O)Nc3ccccc3C)cc2c1",
"COC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3C(=O)N2C)O1",
"O=C(N... | [
"28f33a09bd521f9320a6f7bff77e6b129efa0f8d3a17b184b442978c2315d44b",
"6dbb9f76dd593f8290e214262eea1dd671449c446c64edec4d9dac4ffe8800f9",
"90478a6397a10d30110f86d25ac26364f8d06eb49d868455b934fd3a5cd7f539",
"3c200a636c8fa63512d8e47ab8e7fdffc98832f4c9a3dea137dd93c8f6bd7ab7",
"fd9d6597c89b54056c87340b3f58aaf0090... | 1.042147 |
pubchem:743402 | COC(C(=O)C(O)C(C)O)C1Cc2cc3cc(OC4CC(OC5CC(O)C(O)C(C)O5)C(O)C(C)O4)c(C)c(O)c3c(O)c2C(=O)C1OC1CC(OC2CC(OC3CC(O)C(OC)C(C)O3)C(O)C(C)O2)C(O)C(C)O1 | 8f505770a32858370db6c8fa399699acfd3ffcd44e19c514af006c22322c69f3 | [
"O=C(CCNC(=O)c1ccco1)Nc1nc(-c2ccccc2)cs1",
"Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)/C=C/c3ccc(Cl)cc3)CC2)c(C)c1",
"CCN(CC)C(=O)c1oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2c1C",
"Cc1cc(C)c2nc(Cl)c(CN(Cc3ccco3)C(=O)Nc3ccccc3C)cc2c1",
"COC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3C(=O)N2C)O1",
"O=C(N... | [
"28f33a09bd521f9320a6f7bff77e6b129efa0f8d3a17b184b442978c2315d44b",
"6dbb9f76dd593f8290e214262eea1dd671449c446c64edec4d9dac4ffe8800f9",
"90478a6397a10d30110f86d25ac26364f8d06eb49d868455b934fd3a5cd7f539",
"3c200a636c8fa63512d8e47ab8e7fdffc98832f4c9a3dea137dd93c8f6bd7ab7",
"fd9d6597c89b54056c87340b3f58aaf0090... | 1.041144 |
pubchem:743402 | COC(C(=O)C(O)C(C)O)C1Cc2cc3cc(OC4CC(OC5CC(O)C(O)C(C)O5)C(O)C(C)O4)c(C)c(O)c3c(O)c2C(=O)C1OC1CC(OC2CC(OC3CC(O)C(OC)C(C)O3)C(O)C(C)O2)C(O)C(C)O1 | 8f505770a32858370db6c8fa399699acfd3ffcd44e19c514af006c22322c69f3 | [
"COc1cccc(NC(=O)c2cnc(SCC(=O)NCc3ccc4c(c3)OCO4)n(C)c2=O)c1",
"O=C(N/N=C/c1cccs1)c1cccc(NC(=O)c2ccccc2Cl)c1",
"CCCCNC(=O)CSc1nc2cc(C)ccc2[nH]1",
"COc1ccc(CC(=O)Nc2nccs2)cc1S(=O)(=O)N1CCOCC1",
"C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccc(F)cc3)cc2O[C@H]1CN(C)C(=O)NC1CCCC1",
"Oc1ccc2ccccc2c1C=NNc1ccccn1",
... | [
"580fa9ab023499632c5ea3d65fdb63d0cbec5fb7f14a6f82e16dcd600452a65b",
"56fd2f98bc143bc64365f87358640d7cbdeb9d07849ea8a87a7a8d88c5a771a8",
"2b95d8e25d38b22a6da4fcff80e3de56fbf8e6b82c9341526268b0516a59b608",
"21d5ad4f094f88c2bb55e0df56afcf35b72d17758e39a5a85da73fb0901fe565",
"2cc87c4c04e028ea92aad286b9e201dca5d... | 1.041144 |
pubchem:743402 | CNc1ccc2c3c(cccc13)C(=O)N(C)C2=O | c3dd22a449642b5190ff7961865a8e244573a28e9530d180d69496c9daa35318 | [
"COc1cccc(NC(=O)c2cnc(SCC(=O)NCc3ccc4c(c3)OCO4)n(C)c2=O)c1",
"O=C(N/N=C/c1cccs1)c1cccc(NC(=O)c2ccccc2Cl)c1",
"CCCCNC(=O)CSc1nc2cc(C)ccc2[nH]1",
"COc1ccc(CC(=O)Nc2nccs2)cc1S(=O)(=O)N1CCOCC1",
"C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccc(F)cc3)cc2O[C@H]1CN(C)C(=O)NC1CCCC1",
"Oc1ccc2ccccc2c1C=NNc1ccccn1",
... | [
"580fa9ab023499632c5ea3d65fdb63d0cbec5fb7f14a6f82e16dcd600452a65b",
"56fd2f98bc143bc64365f87358640d7cbdeb9d07849ea8a87a7a8d88c5a771a8",
"2b95d8e25d38b22a6da4fcff80e3de56fbf8e6b82c9341526268b0516a59b608",
"21d5ad4f094f88c2bb55e0df56afcf35b72d17758e39a5a85da73fb0901fe565",
"2cc87c4c04e028ea92aad286b9e201dca5d... | 1.039547 |
pubchem:743402 | CNc1ccc2c3c(cccc13)C(=O)N(C)C2=O | c3dd22a449642b5190ff7961865a8e244573a28e9530d180d69496c9daa35318 | [
"OC[C@H]1[C@H](c2ccc(C#CC3(O)CCCC3)cc2)[C@H]2CN(Cc3ccccc3F)CCCCN21",
"C[C@@H]1O[C@@H](O[C@@H]2C=C3CC[C@@H]4C(CC[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]45O)[C@@]3(C)CC2)[C@H](O)[C@H](O)[C@H]1O",
"O=S(=O)(Nc1ccc(F)cc1Cl)c1ccc(-c2cnc(C3CC3)o2)cc1",
"CCN(CC)CCCNc1nc2ccccc2c2nc(-c3ccncc3)nn12",
"O=S1(=O)CCN(C(CO)c2ccc... | [
"80aa24721dfbf04970258c47075a4303dfd7dfc440f98c747ee5f883509dd511",
"a4fbe06e207f351c701c237f017c59bf87f6eff4e10ca232228a2265a016029c",
"1694ce1e3e3bf219dc439598315eb1f76c04d7071babcd6284fd2f1a81816335",
"91fc9753ec9a6f3d3ce14b9427f611559ae8f9ac67d7c0e1ddc5d693338367c7",
"f5c82791a5be42a59a6f8432c802bded5a3... | 1.039547 |
pubchem:743402 | CC(C)n1cc(/C=C/c2cc[n+](C)cc2)c2ccccc21 | d40dbaa73bdb1c96d2af761782fddea69a8553241505283eccaec778513baccb | [
"OC[C@H]1[C@H](c2ccc(C#CC3(O)CCCC3)cc2)[C@H]2CN(Cc3ccccc3F)CCCCN21",
"C[C@@H]1O[C@@H](O[C@@H]2C=C3CC[C@@H]4C(CC[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]45O)[C@@]3(C)CC2)[C@H](O)[C@H](O)[C@H]1O",
"O=S(=O)(Nc1ccc(F)cc1Cl)c1ccc(-c2cnc(C3CC3)o2)cc1",
"CCN(CC)CCCNc1nc2ccccc2c2nc(-c3ccncc3)nn12",
"O=S1(=O)CCN(C(CO)c2ccc... | [
"80aa24721dfbf04970258c47075a4303dfd7dfc440f98c747ee5f883509dd511",
"a4fbe06e207f351c701c237f017c59bf87f6eff4e10ca232228a2265a016029c",
"1694ce1e3e3bf219dc439598315eb1f76c04d7071babcd6284fd2f1a81816335",
"91fc9753ec9a6f3d3ce14b9427f611559ae8f9ac67d7c0e1ddc5d693338367c7",
"f5c82791a5be42a59a6f8432c802bded5a3... | 1.037459 |
pubchem:743402 | CC(C)n1cc(/C=C/c2cc[n+](C)cc2)c2ccccc21 | d40dbaa73bdb1c96d2af761782fddea69a8553241505283eccaec778513baccb | [
"O=C(NCC(c1cccs1)N1CCOCC1)c1ccc(OCc2ccccc2)cc1",
"O=C(c1ccccc1F)N1CC[C@@H]2[C@H](CO)Nc3ccc(Br)cc3[C@@H]21",
"O=C(Nc1ccc(F)cc1)N1CCCCN2[C@H](C1)[C@H](c1ccc(-c3cccc(F)c3)cc1)[C@@H]2CO",
"Cc1ccc(NC(=O)COC(=O)CCC2CCCC2)c(Br)c1",
"CCOC(=O)C1=CN(Cc2cccc(I)c2)S(=O)(=O)N(C)C1C",
"Nc1[nH]c(C(=O)c2ccccc2)c(-c2ccccc... | [
"1714ebb7e3363070b4517f88e9f7cfbae6a11fe9004d5b159b6e18185bdf30aa",
"eb34606b81357a35d517c8a1e2fcc6d04d36bbdd9bd9190fe896c810a94abca2",
"404b42e892b5c9598321e90babda24055499191e8f728874252de35767c10faa",
"5a53968492ff281b3ca86d53ea62d6ea1714f81293c3c84f0990e8fe5d86bcc4",
"a12110e8de232ed6fac8ca9804596df8453... | 1.037459 |
pubchem:743402 | CCN(CC)c1ccc(/C=C(/C#N)c2nc3cc(C)ccc3[nH]2)c(OC(C)C)c1 | a20626265a394a4af8395f9abeed0b0b8480638ea74790d134b7649bb28b24c6 | [
"O=C(NCC(c1cccs1)N1CCOCC1)c1ccc(OCc2ccccc2)cc1",
"O=C(c1ccccc1F)N1CC[C@@H]2[C@H](CO)Nc3ccc(Br)cc3[C@@H]21",
"O=C(Nc1ccc(F)cc1)N1CCCCN2[C@H](C1)[C@H](c1ccc(-c3cccc(F)c3)cc1)[C@@H]2CO",
"Cc1ccc(NC(=O)COC(=O)CCC2CCCC2)c(Br)c1",
"CCOC(=O)C1=CN(Cc2cccc(I)c2)S(=O)(=O)N(C)C1C",
"Nc1[nH]c(C(=O)c2ccccc2)c(-c2ccccc... | [
"1714ebb7e3363070b4517f88e9f7cfbae6a11fe9004d5b159b6e18185bdf30aa",
"eb34606b81357a35d517c8a1e2fcc6d04d36bbdd9bd9190fe896c810a94abca2",
"404b42e892b5c9598321e90babda24055499191e8f728874252de35767c10faa",
"5a53968492ff281b3ca86d53ea62d6ea1714f81293c3c84f0990e8fe5d86bcc4",
"a12110e8de232ed6fac8ca9804596df8453... | 1.036636 |
pubchem:743402 | CCN(CC)c1ccc(/C=C(/C#N)c2nc3cc(C)ccc3[nH]2)c(OC(C)C)c1 | a20626265a394a4af8395f9abeed0b0b8480638ea74790d134b7649bb28b24c6 | [
"NS(=O)(=O)c1ccc(NNC(=O)c2ccc(Br)o2)c([N+](=O)[O-])c1",
"O=C1c2ccccc2C(=O)N1Cc1cnc(N2CCN(c3ccccc3)CC2)s1",
"O=C(Nc1ccccc1F)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)c1ccccn1",
"COc1ccc(N=C2C(=O)N3CCCc4cccc2c43)cc1",
"CCN1CCCC(OC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)C1",
"COc1ccc(-c2ccnc(-c3ccc(O)cc3)n2)cc1",
... | [
"f4e1367a010cb0f71523b8a0eacbfd4efdf4ce2dcdef28b1ed5aeaa17323edb0",
"0e871379fcb68908f98e82644aae9e60fd800668c1c05eb1eecb7e25edbc833c",
"b93e142aefd6ba0a1310dd50162b0cf6783c72a4a964da64b54ab47623ffcb6a",
"64f39f719d071ff1098e7be685c538a8df7e34caa4604c7839e6e2a1d10e7161",
"3f26f451be45211eb798b447040a76fa353... | 1.036636 |
pubchem:743402 | COc1cccc2c(O)c3c(c(O)c12)C(=O)C1=C(C[C@@](O)(C(C)=O)C[C@@H]1O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1)C3=O | 18e648080bb1e4e58a35f6c24795e6daad3a7befab86fcd9bf86e69ff40c0a9f | [
"NS(=O)(=O)c1ccc(NNC(=O)c2ccc(Br)o2)c([N+](=O)[O-])c1",
"O=C1c2ccccc2C(=O)N1Cc1cnc(N2CCN(c3ccccc3)CC2)s1",
"O=C(Nc1ccccc1F)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)c1ccccn1",
"COc1ccc(N=C2C(=O)N3CCCc4cccc2c43)cc1",
"CCN1CCCC(OC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)C1",
"COc1ccc(-c2ccnc(-c3ccc(O)cc3)n2)cc1",
... | [
"f4e1367a010cb0f71523b8a0eacbfd4efdf4ce2dcdef28b1ed5aeaa17323edb0",
"0e871379fcb68908f98e82644aae9e60fd800668c1c05eb1eecb7e25edbc833c",
"b93e142aefd6ba0a1310dd50162b0cf6783c72a4a964da64b54ab47623ffcb6a",
"64f39f719d071ff1098e7be685c538a8df7e34caa4604c7839e6e2a1d10e7161",
"3f26f451be45211eb798b447040a76fa353... | 1.035584 |
pubchem:743402 | COc1cccc2c(O)c3c(c(O)c12)C(=O)C1=C(C[C@@](O)(C(C)=O)C[C@@H]1O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1)C3=O | 18e648080bb1e4e58a35f6c24795e6daad3a7befab86fcd9bf86e69ff40c0a9f | [
"CCCC(=O)NC(c1ccc(Cl)cc1)c1ccc2cccnc2c1O",
"COc1cc2c(-c3ccccc3)c(C)oc2cc1/C=N/NC(N)=S",
"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)NC2CCCCC2)Oc2cc(C#Cc3cccc(F)c3)ccc2S1(=O)=O",
"CC1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccccc3F)cc2)CC(C)O1",
"COc1cc(SC)ccc1C(=O)N1CCN(c2ccccc2OC)CC1",
"COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NCC3C... | [
"b182b95bfff76bcebaab4771678e66bc82a815925cab79a6f0e4d5ad6abbc34f",
"3c9f5f7523025bc9a9422d2b91c7a41a0baa1c6305d2a7d1f6435c45da3ea047",
"70c25aac49fe7b5c03e134833dcf9addbfebf8dc05fcb088dddff270bd6043b3",
"c2b5ad23ce58cb1a84b3b68b6d4d37a684791d80cbe6e227615ec9046b5359e6",
"20be647b80efbe94b2694da99af7ff61a31... | 1.035584 |
pubchem:743402 | COc1ccc(OC)c(Nc2nc(-c3sc(NC(=O)C(C)(C)C)nc3C)cs2)c1 | 59cf37e59ca543aa8a9b224ba22fb8a25db590e9d3102771868e66a8dda96b89 | [
"CCCC(=O)NC(c1ccc(Cl)cc1)c1ccc2cccnc2c1O",
"COc1cc2c(-c3ccccc3)c(C)oc2cc1/C=N/NC(N)=S",
"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)NC2CCCCC2)Oc2cc(C#Cc3cccc(F)c3)ccc2S1(=O)=O",
"CC1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccccc3F)cc2)CC(C)O1",
"COc1cc(SC)ccc1C(=O)N1CCN(c2ccccc2OC)CC1",
"COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NCC3C... | [
"b182b95bfff76bcebaab4771678e66bc82a815925cab79a6f0e4d5ad6abbc34f",
"3c9f5f7523025bc9a9422d2b91c7a41a0baa1c6305d2a7d1f6435c45da3ea047",
"70c25aac49fe7b5c03e134833dcf9addbfebf8dc05fcb088dddff270bd6043b3",
"c2b5ad23ce58cb1a84b3b68b6d4d37a684791d80cbe6e227615ec9046b5359e6",
"20be647b80efbe94b2694da99af7ff61a31... | 1.03473 |
pubchem:743402 | COc1ccc(OC)c(Nc2nc(-c3sc(NC(=O)C(C)(C)C)nc3C)cs2)c1 | 59cf37e59ca543aa8a9b224ba22fb8a25db590e9d3102771868e66a8dda96b89 | [
"Cn1cc(C(=O)N/N=C/c2ccc3c(c2)OCO3)c2ccccc21",
"O=C(NN=Cc1cc(Br)cc(Cl)c1O)c1ccc2c(c1)OCO2",
"N#CCC(=O)N/N=C/c1cn(Cc2cccc3ccccc23)c2ccccc12",
"COc1cccc(C=NNc2ncnc(Cl)c2N)c1O",
"Oc1ccc2ccccc2c1N=Nc1nccs1",
"COc1ccc(NC(=O)N(C)C[C@H]2Oc3c(cccc3N(C)C)C(=O)N([C@H](C)CO)C[C@H]2C)cc1",
"COC(=O)c1ccc(/C=C/c2c(-c3... | [
"a18f5b7a721c1aac1d651ab710e86ad28933fba96ab6d8bd671f0c4807cfcb8f",
"8ee74723bee84c4af8a23d750e5dd58853b65aebeb1aa902a657d284ac9c698f",
"65501d129fbbb49ce2d290ea426dd09350be110fe47bc58f02542e1f45e8ad68",
"3589e11a8ae2c271b41dbcce66029fddec7d11368def528f5b8d53a594026ef2",
"7a7ec5d666ad8d434f2f4b0f60f0f3dd98f... | 1.03473 |
pubchem:743402 | CCN1/C(=C\c2ccc3cc(C)ccc3[n+]2CC)Sc2cc(C)c(C)cc21 | c68ecb042eb03ee43c33240bd683eadb39515b53ffcc3d56ca2cec5ac94e3bdf | [
"Cn1cc(C(=O)N/N=C/c2ccc3c(c2)OCO3)c2ccccc21",
"O=C(NN=Cc1cc(Br)cc(Cl)c1O)c1ccc2c(c1)OCO2",
"N#CCC(=O)N/N=C/c1cn(Cc2cccc3ccccc23)c2ccccc12",
"COc1cccc(C=NNc2ncnc(Cl)c2N)c1O",
"Oc1ccc2ccccc2c1N=Nc1nccs1",
"COc1ccc(NC(=O)N(C)C[C@H]2Oc3c(cccc3N(C)C)C(=O)N([C@H](C)CO)C[C@H]2C)cc1",
"COC(=O)c1ccc(/C=C/c2c(-c3... | [
"a18f5b7a721c1aac1d651ab710e86ad28933fba96ab6d8bd671f0c4807cfcb8f",
"8ee74723bee84c4af8a23d750e5dd58853b65aebeb1aa902a657d284ac9c698f",
"65501d129fbbb49ce2d290ea426dd09350be110fe47bc58f02542e1f45e8ad68",
"3589e11a8ae2c271b41dbcce66029fddec7d11368def528f5b8d53a594026ef2",
"7a7ec5d666ad8d434f2f4b0f60f0f3dd98f... | 1.033047 |
pubchem:743402 | CCN1/C(=C\c2ccc3cc(C)ccc3[n+]2CC)Sc2cc(C)c(C)cc21 | c68ecb042eb03ee43c33240bd683eadb39515b53ffcc3d56ca2cec5ac94e3bdf | [
"COCCOC(O)c1[nH]c2cc(-c3cccs3)cc(O)c2c1C",
"COc1ccccc1C#Cc1ccc2c(c1)O[C@H](CN(C)Cc1cccnc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O",
"Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(Cc3ccco3)Cc3cccs3)CC2)cc1",
"CC(=Nc1ccccc1O)c1sc2ccccc2c1O",
"CCOc1ccc(-c2cc(C(=O)N3CCN(c4ccccn4)CC3)c3ccccc3n2)cc1",
"CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)CC... | [
"918bbea65d76c65e84915dbb75c8c78f91aa2003f3cc8b6b5dca2b8751ef2da2",
"db203f96d8d85d1847972ffb9e972a689f70f8921173a7a4e65fcc0a8e3893ab",
"e0c6c1772f2dc0d5f3a1667afbd0d085b43d18502c0e8c4f2ddb3286c5c3f3a5",
"dc65f00f0b5b5633ad14aeba41de4fed89815c5f6a08aeb4aeb2b4ff5e38c4c9",
"aa4ef3ba052c0ece18ffb0488a4e8d76eaf... | 1.033047 |
pubchem:743402 | COc1cccc2c(O)c3c(c(O)c12)C(=O)C1=C(CC(O)(C(C)=O)CC1OC1CC(N(C)C)C(O)C(C)O1)C3=O | 37e2f91c045fcaa732c74d74ed133e8815a9611726310f6c10159e0d7234de79 | [
"COCCOC(O)c1[nH]c2cc(-c3cccs3)cc(O)c2c1C",
"COc1ccccc1C#Cc1ccc2c(c1)O[C@H](CN(C)Cc1cccnc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O",
"Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(Cc3ccco3)Cc3cccs3)CC2)cc1",
"CC(=Nc1ccccc1O)c1sc2ccccc2c1O",
"CCOc1ccc(-c2cc(C(=O)N3CCN(c4ccccn4)CC3)c3ccccc3n2)cc1",
"CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)CC... | [
"918bbea65d76c65e84915dbb75c8c78f91aa2003f3cc8b6b5dca2b8751ef2da2",
"db203f96d8d85d1847972ffb9e972a689f70f8921173a7a4e65fcc0a8e3893ab",
"e0c6c1772f2dc0d5f3a1667afbd0d085b43d18502c0e8c4f2ddb3286c5c3f3a5",
"dc65f00f0b5b5633ad14aeba41de4fed89815c5f6a08aeb4aeb2b4ff5e38c4c9",
"aa4ef3ba052c0ece18ffb0488a4e8d76eaf... | 1.032905 |
pubchem:743402 | COc1cccc2c(O)c3c(c(O)c12)C(=O)C1=C(CC(O)(C(C)=O)CC1OC1CC(N(C)C)C(O)C(C)O1)C3=O | 37e2f91c045fcaa732c74d74ed133e8815a9611726310f6c10159e0d7234de79 | [
"O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccccc1Cl",
"COCOc1cccc(CN2CCC2(C)C(=O)Nc2ccc(C)c(O)c2)c1",
"O=C1CC(c2ccccc2)CC2=Nc3ccccc3N=CC12",
"COC(=O)c1ccc(C(=O)NC2CCCc3c2cnn3-c2cc(F)cc(F)c2)nc1",
"COc1ccccc1S(=O)(=O)N1CC[C@@H]2[C@@H](CO)N(C)c3ccc(-c4ccc(F)cc4)cc3[C@@H]21",
"Cc1ccnc2c1ccc1cccnc12",
"CS(=O)(=O)... | [
"92df887d722cca5f62e289b3388d3d255003f0230e9871b26b387d96618516a1",
"9321974b03f811af654c50de358d06cee900d3b0744ea37d92dbd13e4780f4e5",
"125d6c6db7dcfc49d525eedfa843b9ebb342cb2dc78bab4630b6514ebe51be70",
"86845fdc72f45b8a074b831f7742058c429317515ffbf03930716ccf1234592f",
"3517c7530e9215309522e2f710be32997f9... | 1.032905 |
pubchem:743402 | CCN1/C(=C/c2ccc3cc(C)cc(C)c3[n+]2CC)Sc2cc(C)ccc21 | 8dda79056d09fa18f97334d8d0905473a3c13056228e4d8a6b06f2f8fc3e2a55 | [
"O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccccc1Cl",
"COCOc1cccc(CN2CCC2(C)C(=O)Nc2ccc(C)c(O)c2)c1",
"O=C1CC(c2ccccc2)CC2=Nc3ccccc3N=CC12",
"COC(=O)c1ccc(C(=O)NC2CCCc3c2cnn3-c2cc(F)cc(F)c2)nc1",
"COc1ccccc1S(=O)(=O)N1CC[C@@H]2[C@@H](CO)N(C)c3ccc(-c4ccc(F)cc4)cc3[C@@H]21",
"Cc1ccnc2c1ccc1cccnc12",
"CS(=O)(=O)... | [
"92df887d722cca5f62e289b3388d3d255003f0230e9871b26b387d96618516a1",
"9321974b03f811af654c50de358d06cee900d3b0744ea37d92dbd13e4780f4e5",
"125d6c6db7dcfc49d525eedfa843b9ebb342cb2dc78bab4630b6514ebe51be70",
"86845fdc72f45b8a074b831f7742058c429317515ffbf03930716ccf1234592f",
"3517c7530e9215309522e2f710be32997f9... | 1.032627 |
pubchem:743402 | CCN1/C(=C/c2ccc3cc(C)cc(C)c3[n+]2CC)Sc2cc(C)ccc21 | 8dda79056d09fa18f97334d8d0905473a3c13056228e4d8a6b06f2f8fc3e2a55 | [
"COc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)Nc2cc(C)on2)c1",
"Cc1[nH]c(=NC(=N)NC(=O)NC2CCCCC2)nc2ccccc12",
"CN1C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@@H]2O[C@H](CC(=O)NCc3ccc(Cl)cc3)CC[C@H]21",
"COCCCNc1nc(=O)c(Cc2ccc(Cl)cc2)n[nH]1",
"Cc1cc(C(=O)CCC(=O)NC(C)c2ccc(S(N)(=O)=O)cc2)c(C)s1",
"CC(C)CC(NC(=O)c1[nH]cnc1C(=O)... | [
"c49ce4cf62b9f36e7894b07c78d76b60ccc17ec4aa84d54c79241a4a399b1bd3",
"a81d7ac64ae3bd4a07ae2e54c530318ab3bc8368b552b380650520f735e8d43e",
"73444ca2229f5d62e7e26718a972fbf51235782061c23a08ef924ea4a3110103",
"75eaf3775d886b066111b2ef6088c9200ffe1fbe1cec2f7016ec0664020a5861",
"4643c777b441e70a8e15891324409dc8fd9... | 1.032627 |
pubchem:743402 | CN1C(=O)C(=NC2CCCCC2)c2c3ccccc3c(O)c3cccc1c23 | 62821e1c3506898b1b66cd0060c17de4530b1064a34eeb919802ab27d78766ab | [
"COc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)Nc2cc(C)on2)c1",
"Cc1[nH]c(=NC(=N)NC(=O)NC2CCCCC2)nc2ccccc12",
"CN1C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@@H]2O[C@H](CC(=O)NCc3ccc(Cl)cc3)CC[C@H]21",
"COCCCNc1nc(=O)c(Cc2ccc(Cl)cc2)n[nH]1",
"Cc1cc(C(=O)CCC(=O)NC(C)c2ccc(S(N)(=O)=O)cc2)c(C)s1",
"CC(C)CC(NC(=O)c1[nH]cnc1C(=O)... | [
"c49ce4cf62b9f36e7894b07c78d76b60ccc17ec4aa84d54c79241a4a399b1bd3",
"a81d7ac64ae3bd4a07ae2e54c530318ab3bc8368b552b380650520f735e8d43e",
"73444ca2229f5d62e7e26718a972fbf51235782061c23a08ef924ea4a3110103",
"75eaf3775d886b066111b2ef6088c9200ffe1fbe1cec2f7016ec0664020a5861",
"4643c777b441e70a8e15891324409dc8fd9... | 1.032627 |
pubchem:743402 | CN1C(=O)C(=NC2CCCCC2)c2c3ccccc3c(O)c3cccc1c23 | 62821e1c3506898b1b66cd0060c17de4530b1064a34eeb919802ab27d78766ab | [
"CCOC(=O)c1c(C)[nH]c(C(=O)N/N=C/c2ccc(OC)c(OC)c2)c1C",
"CCOC(=O)c1[nH]c(C)c(C(=O)C2C(=O)C(=O)N(CCCN3CCOCC3)C2c2cccs2)c1C",
"CCOC(=O)c1c(NC(=O)C2c3ccccc3Oc3ccccc32)sc(C(C)=O)c1C",
"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)c2ccc3c(c2)OCO3)Oc2cc(C#Cc3ccccc3F)ccc2S1(=O)=O",
"CC(=O)NC(c1ccc(Cl)cc1)c1ccc2cccnc2c1O",
... | [
"f5cf346f070d4c4ff17054f38205964322587d25ebed322a9427c63a638373a4",
"c28c6cd5bc759eec96dd763bbec9a7e1e936ee3a48a2a8415cf66d988db3a608",
"69c2bb2d81482c3ca0b6c43434a9096ecd1d40e365827c54bc2649f6c0e9ec7a",
"4caa6f75cc4d7270d27481fb632b48ae2f6b98bd2cee4849eb0090e84a7f8a14",
"949df36959fcccb8ec7827d8956b9f306a9... | 1.032627 |
pubchem:743402 | O=c1ccc2c(-c3ccccc3)c3ccc(O)cc3oc-2c1 | 0fb95c71758ee9e257431395c2ce9c83aa587900d0fd89dd07f77b627788de9b | [
"CCOC(=O)c1c(C)[nH]c(C(=O)N/N=C/c2ccc(OC)c(OC)c2)c1C",
"CCOC(=O)c1[nH]c(C)c(C(=O)C2C(=O)C(=O)N(CCCN3CCOCC3)C2c2cccs2)c1C",
"CCOC(=O)c1c(NC(=O)C2c3ccccc3Oc3ccccc32)sc(C(C)=O)c1C",
"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)c2ccc3c(c2)OCO3)Oc2cc(C#Cc3ccccc3F)ccc2S1(=O)=O",
"CC(=O)NC(c1ccc(Cl)cc1)c1ccc2cccnc2c1O",
... | [
"f5cf346f070d4c4ff17054f38205964322587d25ebed322a9427c63a638373a4",
"c28c6cd5bc759eec96dd763bbec9a7e1e936ee3a48a2a8415cf66d988db3a608",
"69c2bb2d81482c3ca0b6c43434a9096ecd1d40e365827c54bc2649f6c0e9ec7a",
"4caa6f75cc4d7270d27481fb632b48ae2f6b98bd2cee4849eb0090e84a7f8a14",
"949df36959fcccb8ec7827d8956b9f306a9... | 1.031823 |
pubchem:743402 | O=c1ccc2c(-c3ccccc3)c3ccc(O)cc3oc-2c1 | 0fb95c71758ee9e257431395c2ce9c83aa587900d0fd89dd07f77b627788de9b | [
"Cc1ccc(S(=O)(=O)N(C)C[C@@H]2OCCCC[C@@H](C)Oc3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1",
"CC(C)C#Cc1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(S(=O)(=O)c4ccccc4)C[C@@H]23)cc1",
"COc1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2S(=O)(=O)c2ccc(OC)cc2)[C@@H](CO)N3C)cc1",
"CCOC(=O)c1c(NC(=O)CN2C(=O)NC3(CCC(C)CC3)C2=... | [
"ec21aa93c53d17034075f353400f5cd4ad5f9c133ebadab0daa0a608637ee7a0",
"def0764d167a8c52e4a7706c2f111bc45a5caef6a38bbc8446c077b5dcb5e97e",
"a2ada491c553a20454da39361b6f373635c65f401c4563354ab00192c3ef6c0a",
"d5cad04f32455d0df917c8d1fbd83ce949d59204972e0e98750d11bcc1844a80",
"e385c3cb13527e6a343b5ffbcd7aa72bf2a... | 1.031823 |
pubchem:743402 | C=CCN1C(=O)/C(=C/C=C2/N(CC)c3ccc(S(=O)(=O)N(C)C)cc3N2CC)SC1=S | 7a94cdd7d9820949eeff6c3d8f6bf68c2faf5af047c843b810f89fd0dd9ca1fe | [
"Cc1ccc(S(=O)(=O)N(C)C[C@@H]2OCCCC[C@@H](C)Oc3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1",
"CC(C)C#Cc1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(S(=O)(=O)c4ccccc4)C[C@@H]23)cc1",
"COc1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2S(=O)(=O)c2ccc(OC)cc2)[C@@H](CO)N3C)cc1",
"CCOC(=O)c1c(NC(=O)CN2C(=O)NC3(CCC(C)CC3)C2=... | [
"ec21aa93c53d17034075f353400f5cd4ad5f9c133ebadab0daa0a608637ee7a0",
"def0764d167a8c52e4a7706c2f111bc45a5caef6a38bbc8446c077b5dcb5e97e",
"a2ada491c553a20454da39361b6f373635c65f401c4563354ab00192c3ef6c0a",
"d5cad04f32455d0df917c8d1fbd83ce949d59204972e0e98750d11bcc1844a80",
"e385c3cb13527e6a343b5ffbcd7aa72bf2a... | 1.029535 |
pubchem:743402 | C=CCN1C(=O)/C(=C/C=C2/N(CC)c3ccc(S(=O)(=O)N(C)C)cc3N2CC)SC1=S | 7a94cdd7d9820949eeff6c3d8f6bf68c2faf5af047c843b810f89fd0dd9ca1fe | [
"CCOc1ccc(Cl)cc1C1=CC(=O)C[C@H](c2ccc(OC)cc2)C1",
"Fc1ccc(/C=N/NC(=S)Nc2ccc(Cl)cc2Cl)cc1",
"O=C(CCC(=O)N1CCOc2ccc(Cl)cc21)N1CCN(c2ccccn2)CC1",
"COCCCN=C1NN=C(c2cc(C)n(Cc3ccco3)c2C)CS1",
"CN(C)CCn1c2ccccc2c2nc3ccc([N+](=O)[O-])cc3cc21",
"CCCC(=O)NC(c1ccc(N(C)C)cc1)c1ccc2cccnc2c1O",
"COc1ccccc1Cc1c(-c2ccc... | [
"8fd3b801a62e840ecfaa4e1f56274370009a69d672e3cb8cae1e586aa91086c7",
"1fb399005073e0ad1695b3265b2e18c4b8a0cd7579acae6bfeaa523cbfd823b0",
"96c3bfd60784684bbc4d87f8b89cca368fa062d748bc15a57aa21309b6efb0d8",
"3f9ef1b8a371c0a11b3c9205150d0e8c1987d102d73c9e41984ab2a7c48367cb",
"daf19f5b3065412f0393b02b2f76a1c9b9e... | 1.029535 |
pubchem:743402 | COc1cccc2c(O)c3c(c(O)c12)C(=O)C1=C(CC(O)(C(=O)CO)CC1OC1CC(N(C)C)C(O)C(C)O1)C3=O | 5a48d8d56442db3a6acd72363c062da337d73278de2dc7a7365ebd1c559c292f | [
"CCOc1ccc(Cl)cc1C1=CC(=O)C[C@H](c2ccc(OC)cc2)C1",
"Fc1ccc(/C=N/NC(=S)Nc2ccc(Cl)cc2Cl)cc1",
"O=C(CCC(=O)N1CCOc2ccc(Cl)cc21)N1CCN(c2ccccn2)CC1",
"COCCCN=C1NN=C(c2cc(C)n(Cc3ccco3)c2C)CS1",
"CN(C)CCn1c2ccccc2c2nc3ccc([N+](=O)[O-])cc3cc21",
"CCCC(=O)NC(c1ccc(N(C)C)cc1)c1ccc2cccnc2c1O",
"COc1ccccc1Cc1c(-c2ccc... | [
"8fd3b801a62e840ecfaa4e1f56274370009a69d672e3cb8cae1e586aa91086c7",
"1fb399005073e0ad1695b3265b2e18c4b8a0cd7579acae6bfeaa523cbfd823b0",
"96c3bfd60784684bbc4d87f8b89cca368fa062d748bc15a57aa21309b6efb0d8",
"3f9ef1b8a371c0a11b3c9205150d0e8c1987d102d73c9e41984ab2a7c48367cb",
"daf19f5b3065412f0393b02b2f76a1c9b9e... | 1.028776 |
pubchem:743402 | COc1cccc2c(O)c3c(c(O)c12)C(=O)C1=C(CC(O)(C(=O)CO)CC1OC1CC(N(C)C)C(O)C(C)O1)C3=O | 5a48d8d56442db3a6acd72363c062da337d73278de2dc7a7365ebd1c559c292f | [
"O=C(NCc1cccs1)c1cc(-c2ccccc2)nn1CC1CC(c2cccc([N+](=O)[O-])c2)=NO1",
"COc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCN(c4cccc(C)c4)C(C)C3)o2)cc1",
"O=C(CN1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1)N1CCc2ccccc2C1",
"COc1ccc(C(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1",
"CN1c2ccc(-c3ccc(F)cc3)cc2[C@H]2[C@H](CCN2S(=O)(=O)c2cccc(F)c2)[C@... | [
"6f250cb2eff03c105c1d7c3da52ff3b217bd829f9cddab0dc8dfb0c19bef16bd",
"7cff06ee1125aacf9cff794401abf42c4d223d883a26ee08b6d617a8b798e58c",
"9799fc91d46cb82ec54ce3034780f98ea0e953bafdeac6d20c1a57943dcdf4a3",
"f7999379633f0e20ea65fdbe8dcb67ec6b747eb45c679a7c8223a649df4ae634",
"40196ef7d82f5168856cc60839cc9b13499... | 1.028776 |
pubchem:743402 | CC(=O)OCCn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21 | fcd225298609d8104bed8c633a8af3359f2554f310cdc55b811dc076fd1477d0 | [
"O=C(NCc1cccs1)c1cc(-c2ccccc2)nn1CC1CC(c2cccc([N+](=O)[O-])c2)=NO1",
"COc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCN(c4cccc(C)c4)C(C)C3)o2)cc1",
"O=C(CN1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1)N1CCc2ccccc2C1",
"COc1ccc(C(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1",
"CN1c2ccc(-c3ccc(F)cc3)cc2[C@H]2[C@H](CCN2S(=O)(=O)c2cccc(F)c2)[C@... | [
"6f250cb2eff03c105c1d7c3da52ff3b217bd829f9cddab0dc8dfb0c19bef16bd",
"7cff06ee1125aacf9cff794401abf42c4d223d883a26ee08b6d617a8b798e58c",
"9799fc91d46cb82ec54ce3034780f98ea0e953bafdeac6d20c1a57943dcdf4a3",
"f7999379633f0e20ea65fdbe8dcb67ec6b747eb45c679a7c8223a649df4ae634",
"40196ef7d82f5168856cc60839cc9b13499... | 1.028776 |
pubchem:743402 | CC(=O)OCCn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21 | fcd225298609d8104bed8c633a8af3359f2554f310cdc55b811dc076fd1477d0 | [
"Cc1ccc(-c2nc(CSCC(=O)Nc3cc(C)on3)c(C)o2)cc1",
"Cc1cc(C=Nn2c(COc3ccccc3C)nc3ccccc3c2=O)c(O)c([N+](=O)[O-])c1",
"O=C(CNC1CCCCC1)NN=C(c1ccccc1)c1ccccc1",
"CC[N+]1(CC)CC2=Cc3ccccc3CC2C1",
"CC(C)CC#Cc1ccc([C@H]2[C@H](CO)N3C(=O)CN(C(=O)Nc4cc(F)ccc4F)C[C@@H]23)cc1",
"COc1ccc2c(c1)C(=O)CC(c1ccc3c(c1)OCCO3)O2",
... | [
"2ea0feb9cd3c9934da7ec62e9728c2ed0b8376af9db7eabc710fc4932c42bf0f",
"37ed5102fa7f0915d0d739f8bb3e6e95d1bf82390683a43390ba39d2ae8ee009",
"169adf0c5129137e3123f64a9bd3d42074a85fc6b9028af5c7536a669d8689cd",
"2ec7c895dd8866b9a7e3a64fe2bc5cbd81b7943366f33264e0b50ed6cce9d4ef",
"b3c67f483c77b184bbc3f1f07a0b07b56dd... | 1.028776 |
pubchem:743402 | CN1/C(=C\C=C2/SC(=S)N(CC(=O)O)C2=O)C(C)(C)c2ccccc21 | 68dc4cbbdd510cee252152937e742e10595f56f274d39af773e2c6cd49b66faf | [
"Cc1ccc(-c2nc(CSCC(=O)Nc3cc(C)on3)c(C)o2)cc1",
"Cc1cc(C=Nn2c(COc3ccccc3C)nc3ccccc3c2=O)c(O)c([N+](=O)[O-])c1",
"O=C(CNC1CCCCC1)NN=C(c1ccccc1)c1ccccc1",
"CC[N+]1(CC)CC2=Cc3ccccc3CC2C1",
"CC(C)CC#Cc1ccc([C@H]2[C@H](CO)N3C(=O)CN(C(=O)Nc4cc(F)ccc4F)C[C@@H]23)cc1",
"COc1ccc2c(c1)C(=O)CC(c1ccc3c(c1)OCCO3)O2",
... | [
"2ea0feb9cd3c9934da7ec62e9728c2ed0b8376af9db7eabc710fc4932c42bf0f",
"37ed5102fa7f0915d0d739f8bb3e6e95d1bf82390683a43390ba39d2ae8ee009",
"169adf0c5129137e3123f64a9bd3d42074a85fc6b9028af5c7536a669d8689cd",
"2ec7c895dd8866b9a7e3a64fe2bc5cbd81b7943366f33264e0b50ed6cce9d4ef",
"b3c67f483c77b184bbc3f1f07a0b07b56dd... | 1.028776 |
pubchem:743402 | CN1/C(=C\C=C2/SC(=S)N(CC(=O)O)C2=O)C(C)(C)c2ccccc21 | 68dc4cbbdd510cee252152937e742e10595f56f274d39af773e2c6cd49b66faf | [
"C/C=C/c1ccc([C@@H]2[C@H](CO)N3CCCCN(S(=O)(=O)c4ccccc4)C[C@@H]23)cc1",
"COc1cc(C2CC(=O)N(c3ccc(C)cc3)C(=O)C2)cc(OC)c1OC",
"CCc1ccc(N2CC(C(=O)Nc3ccccc3N3CCCC3)CC2=O)cc1",
"Cc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)Nc2ccc(F)cc2)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1",
"COc1cc(C(=O)Nc2ccc3c(c2)CCN3C(C)=O)cc(OC)c1OC",... | [
"8208b0a953e9c5d727804bdae11ac9b8c137069dfd5199d06d104e9cc9299d23",
"edc8960c230292dbd9de9358602ab3fea86b255644730e3c63cedc96d7ac205b",
"85952f4340f7b3b081116d10c857af7c5846c77ea94b8d8718ae6fe8a20c4ad0",
"7baa595d0af2cd0b6b0e176c152c694f78955c4f1f0b380df5ea92916c032538",
"b6a157c06612959599702acc34765d9e8a5... | 1.028776 |
pubchem:743402 | COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc2ccc(Oc4ccccc4)cc2)O3)cc1 | aa99fe3dead52c98c686c9de876cd43d4814a4b5ade73c48b90cff0e64b14f79 | [
"C/C=C/c1ccc([C@@H]2[C@H](CO)N3CCCCN(S(=O)(=O)c4ccccc4)C[C@@H]23)cc1",
"COc1cc(C2CC(=O)N(c3ccc(C)cc3)C(=O)C2)cc(OC)c1OC",
"CCc1ccc(N2CC(C(=O)Nc3ccccc3N3CCCC3)CC2=O)cc1",
"Cc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)Nc2ccc(F)cc2)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1",
"COc1cc(C(=O)Nc2ccc3c(c2)CCN3C(C)=O)cc(OC)c1OC",... | [
"8208b0a953e9c5d727804bdae11ac9b8c137069dfd5199d06d104e9cc9299d23",
"edc8960c230292dbd9de9358602ab3fea86b255644730e3c63cedc96d7ac205b",
"85952f4340f7b3b081116d10c857af7c5846c77ea94b8d8718ae6fe8a20c4ad0",
"7baa595d0af2cd0b6b0e176c152c694f78955c4f1f0b380df5ea92916c032538",
"b6a157c06612959599702acc34765d9e8a5... | 1.027272 |
pubchem:743402 | COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc2ccc(Oc4ccccc4)cc2)O3)cc1 | aa99fe3dead52c98c686c9de876cd43d4814a4b5ade73c48b90cff0e64b14f79 | [
"c1ccc2c(c1)N1CCCN=C1N2CCN1CCCCC1",
"CC(OC(=O)c1cccs1)C(=O)NC1CCCCC1C",
"COc1cc(C(=O)c2cocc2C(=O)c2ccc3c(c2)OCO3)cc(OC)c1OC",
"Cc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)Nc2ccc(F)cc2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)cc1",
"Cc1nnc(NC(=O)CSc2nccn2-c2cccc(C)c2C)s1",
"COc1ccc(C(C)=O)cc1CS(=O)(=O)CC(=O)NCCc1c[nH]c2cc... | [
"944d177e31815c2ece01dadacb8361105f1e011f2bea733d319305485dcc2898",
"730ac304de11b2862c1177150e2a4e80297a02521f1d870449be3610891f4021",
"2f46527e4cb5af0cb581fd27973e4206a85ba58a27e0daed0f169b1a96dd7a65",
"664b8ac2d7a741b18fea8c11311f9a42199b3e92013ae1a7b4e1b9d636829072",
"c439cdb48a664f3d72c22294ac033e7c7dd... | 1.027272 |
pubchem:743402 | Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)cc1C(=O)O | 3d4efe98c6a3602ca6fdcd732bb1861f894189b53bd32d007a3d4f54790103f6 | [
"c1ccc2c(c1)N1CCCN=C1N2CCN1CCCCC1",
"CC(OC(=O)c1cccs1)C(=O)NC1CCCCC1C",
"COc1cc(C(=O)c2cocc2C(=O)c2ccc3c(c2)OCO3)cc(OC)c1OC",
"Cc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)Nc2ccc(F)cc2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)cc1",
"Cc1nnc(NC(=O)CSc2nccn2-c2cccc(C)c2C)s1",
"COc1ccc(C(C)=O)cc1CS(=O)(=O)CC(=O)NCCc1c[nH]c2cc... | [
"944d177e31815c2ece01dadacb8361105f1e011f2bea733d319305485dcc2898",
"730ac304de11b2862c1177150e2a4e80297a02521f1d870449be3610891f4021",
"2f46527e4cb5af0cb581fd27973e4206a85ba58a27e0daed0f169b1a96dd7a65",
"664b8ac2d7a741b18fea8c11311f9a42199b3e92013ae1a7b4e1b9d636829072",
"c439cdb48a664f3d72c22294ac033e7c7dd... | 1.026439 |
pubchem:743402 | Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)cc1C(=O)O | 3d4efe98c6a3602ca6fdcd732bb1861f894189b53bd32d007a3d4f54790103f6 | [
"N#CC1C(=N)Oc2cc(N)ccc2C1c1cccc(F)c1",
"CCCCC(=NCCc1c(C)[nH]c2ccc(OC)cc12)C1C(=O)CC(c2ccccc2)CC1=O",
"COc1ccc(NC(=O)c2cc(C3CC3)on2)c(OC)c1",
"O=S1(=O)c2ccc(Br)cc2N2CCC[C@H]2CN1Cc1ccccc1",
"COc1ccc(S(=O)(=O)N2CCN(CCOc3ccccc3Cl)CC2)cc1OC",
"C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2O[C@H]1CN(C... | [
"de0f3752436f69e181b161e1dac179be0e80d9021bb8dfd1b27bca41c08c1800",
"28913b6228ce15256141e2025d85c737de74390f52695453497673f0016e47e5",
"9e8b182d807615234d14a21f255d1b37267e049ed13cf7363efa5df728c35032",
"1b7ba2e9c7ca43ee70a3ca07c14e13ea25976364163e323f9ab21555259f8c4a",
"0a3b7bf7370dacfe5c81c315e42af279017... | 1.026439 |
pubchem:743402 | CCCCN1C(=O)/C(=C/C=C2\Oc3ccccc3N2CC)SC1=S | d1295506327afdaa9d22d5260213065b6d63571de8d9b5b18f0dd5b2513bf732 | [
"N#CC1C(=N)Oc2cc(N)ccc2C1c1cccc(F)c1",
"CCCCC(=NCCc1c(C)[nH]c2ccc(OC)cc12)C1C(=O)CC(c2ccccc2)CC1=O",
"COc1ccc(NC(=O)c2cc(C3CC3)on2)c(OC)c1",
"O=S1(=O)c2ccc(Br)cc2N2CCC[C@H]2CN1Cc1ccccc1",
"COc1ccc(S(=O)(=O)N2CCN(CCOc3ccccc3Cl)CC2)cc1OC",
"C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2O[C@H]1CN(C... | [
"de0f3752436f69e181b161e1dac179be0e80d9021bb8dfd1b27bca41c08c1800",
"28913b6228ce15256141e2025d85c737de74390f52695453497673f0016e47e5",
"9e8b182d807615234d14a21f255d1b37267e049ed13cf7363efa5df728c35032",
"1b7ba2e9c7ca43ee70a3ca07c14e13ea25976364163e323f9ab21555259f8c4a",
"0a3b7bf7370dacfe5c81c315e42af279017... | 1.026172 |
pubchem:743402 | CCCCN1C(=O)/C(=C/C=C2\Oc3ccccc3N2CC)SC1=S | d1295506327afdaa9d22d5260213065b6d63571de8d9b5b18f0dd5b2513bf732 | [
"COC(=O)c1ccsc1NC(=O)c1ccccc1",
"CCN(CC)CCn1c2c(c(SCC(=O)Nc3ccc(F)c(F)c3)nc1=O)CCC2",
"COc1ccc(C)cc1NC(=O)CNC(c1ccccc1)c1ccc(C)cc1",
"Cc1cc(C=NNC(N)=S)c(O)c(C=NNC(N)=S)c1",
"Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCN(c3ccccn3)CC2)cc1",
"O=C(N=Nc1c(O)[nH]c2ccc(Br)cc12)c1ccccc1-n1cccc1",
"CC(=NNC(=O)c1cc(-c2ccc... | [
"98b7768a888b4875177e3ec5bd75909a678ecb37fea87a346deb76822d2c786b",
"4df5f369d2dffdf70ab42e1fb91f217d5bd98c1b99cff24dfc5eec045765a721",
"01fce326705824c6dd97a8b6ec7d7637a3bee62f1dd5a9752d1c26778d1a7172",
"066d800afd9c4006a8063d2b88114f9614f87656ef533ecc46bff262493b4cf6",
"b4ab76abdcd78cda9767ab16100476f2744... | 1.026172 |
pubchem:743402 | COc1cccc2c(O)c3c(c(O)c12)C(=O)C1=C(C[C@](O)(C(C)=O)C[C@H]1O[C@@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1)C3=O | 2e16f5e5b513d3888089ca8d483bf88d54473338572ce8e2a35d68d63f123000 | [
"COC(=O)c1ccsc1NC(=O)c1ccccc1",
"CCN(CC)CCn1c2c(c(SCC(=O)Nc3ccc(F)c(F)c3)nc1=O)CCC2",
"COc1ccc(C)cc1NC(=O)CNC(c1ccccc1)c1ccc(C)cc1",
"Cc1cc(C=NNC(N)=S)c(O)c(C=NNC(N)=S)c1",
"Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCN(c3ccccn3)CC2)cc1",
"O=C(N=Nc1c(O)[nH]c2ccc(Br)cc12)c1ccccc1-n1cccc1",
"CC(=NNC(=O)c1cc(-c2ccc... | [
"98b7768a888b4875177e3ec5bd75909a678ecb37fea87a346deb76822d2c786b",
"4df5f369d2dffdf70ab42e1fb91f217d5bd98c1b99cff24dfc5eec045765a721",
"01fce326705824c6dd97a8b6ec7d7637a3bee62f1dd5a9752d1c26778d1a7172",
"066d800afd9c4006a8063d2b88114f9614f87656ef533ecc46bff262493b4cf6",
"b4ab76abdcd78cda9767ab16100476f2744... | 1.026084 |
pubchem:743402 | COc1cccc2c(O)c3c(c(O)c12)C(=O)C1=C(C[C@](O)(C(C)=O)C[C@H]1O[C@@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1)C3=O | 2e16f5e5b513d3888089ca8d483bf88d54473338572ce8e2a35d68d63f123000 | [
"Cc1ccc(C)c(NC(=O)CCC(=O)NN=Cc2cc([N+](=O)[O-])ccc2O)c1",
"COc1ccc(COc2cc(-c3cccc(OC)c3)nc3ccc(NC(=O)c4ccc(OC)cc4)cc23)cc1",
"O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2ccc(Oc3ccccc3)cc2)O1)N1CCN(c2ccccc2)CC1",
"COc1ccc2sc3cccc(NCCN(C)C)c3c(=O)c2c1",
"COc1ccc(S(=O)(=O)N(C(=O)C(C)C)c2ccc3oc(=O)sc3c2)cc1",
... | [
"79d7ea3ec4c04b5b7d96f73459067e349c527acd34f5cbc946f40682dcfbe2da",
"20dbea7656686a1acb30c33dbc383552b91a3dee335a40633791429a687aba39",
"87cbade6d4fb57fde2f872fcc12793661dd75c0169861a95311e6f254c8c1e52",
"f029ddedf949e8dc068b05e3f5a700c0b3698e818257b1b8cdc06dc52e3b3e6a",
"a7197a50cc713f209e42116c94996d068dc... | 1.026084 |
pubchem:743402 | O=C(O)c1ccccc1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c(O)c(I)cc12 | 5d7f8d989c64dc587d2251e06e8ad6d127c948dc6b3c6b138c7b4b0c7d9d4b7f | [
"Cc1ccc(C)c(NC(=O)CCC(=O)NN=Cc2cc([N+](=O)[O-])ccc2O)c1",
"COc1ccc(COc2cc(-c3cccc(OC)c3)nc3ccc(NC(=O)c4ccc(OC)cc4)cc23)cc1",
"O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2ccc(Oc3ccccc3)cc2)O1)N1CCN(c2ccccc2)CC1",
"COc1ccc2sc3cccc(NCCN(C)C)c3c(=O)c2c1",
"COc1ccc(S(=O)(=O)N(C(=O)C(C)C)c2ccc3oc(=O)sc3c2)cc1",
... | [
"79d7ea3ec4c04b5b7d96f73459067e349c527acd34f5cbc946f40682dcfbe2da",
"20dbea7656686a1acb30c33dbc383552b91a3dee335a40633791429a687aba39",
"87cbade6d4fb57fde2f872fcc12793661dd75c0169861a95311e6f254c8c1e52",
"f029ddedf949e8dc068b05e3f5a700c0b3698e818257b1b8cdc06dc52e3b3e6a",
"a7197a50cc713f209e42116c94996d068dc... | 1.025315 |
pubchem:743402 | O=C(O)c1ccccc1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c(O)c(I)cc12 | 5d7f8d989c64dc587d2251e06e8ad6d127c948dc6b3c6b138c7b4b0c7d9d4b7f | [
"O=C(NCCCN1CCOCC1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl",
"O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc2c(c1)no[n+]2[O-]",
"Cn1c(=O)c2nc(NNC(=O)c3ccccc3)cnc2n(C)c1=O",
"COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC)[C@H]3COC(=O)C23)OCO4)cc(OC)c1O",
"CC(C)c1cccc(-c2csc(C(O)c3ccco3)n2)c1",
"O=C1c2ccc3c4c(ccc(c24)C(=O)N1CCCCO)C(=O)N(CCCC... | [
"2484f53294122ba3762347e5d92044da11878c890e1475fbf388d17dc955e9d2",
"e13b821ae253177cdd5dde673540e74af84eb97a458d4fe0f899ffec16c77c09",
"f394d5c88a382c88ec9f9a8910edfc0bd1f460a42348c38d187306412db4afc0",
"283906711826a45eb52a5940e3112045b25098a1acdfae33337f7163486a3c7e",
"e5c8eafe07c8d76d294d19cd0cebfdf5558... | 1.025315 |
pubchem:743402 | Nc1ccc2c3c(cccc13)C(=O)N(c1ccccc1)C2=O | f64b3e345895ec4b743e2ce24c8c7397bffeb0502df528c000418512ba212033 | [
"O=C(NCCCN1CCOCC1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl",
"O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc2c(c1)no[n+]2[O-]",
"Cn1c(=O)c2nc(NNC(=O)c3ccccc3)cnc2n(C)c1=O",
"COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC)[C@H]3COC(=O)C23)OCO4)cc(OC)c1O",
"CC(C)c1cccc(-c2csc(C(O)c3ccco3)n2)c1",
"O=C1c2ccc3c4c(ccc(c24)C(=O)N1CCCCO)C(=O)N(CCCC... | [
"2484f53294122ba3762347e5d92044da11878c890e1475fbf388d17dc955e9d2",
"e13b821ae253177cdd5dde673540e74af84eb97a458d4fe0f899ffec16c77c09",
"f394d5c88a382c88ec9f9a8910edfc0bd1f460a42348c38d187306412db4afc0",
"283906711826a45eb52a5940e3112045b25098a1acdfae33337f7163486a3c7e",
"e5c8eafe07c8d76d294d19cd0cebfdf5558... | 1.023815 |
pubchem:743402 | Nc1ccc2c3c(cccc13)C(=O)N(c1ccccc1)C2=O | f64b3e345895ec4b743e2ce24c8c7397bffeb0502df528c000418512ba212033 | [
"Cc1ccc(Nc2nc(-c3sc(C)nc3C)cs2)cc1",
"O=C(CC1Sc2ccccc2NC1=O)NNc1cccc(Cl)c1Cl",
"CC1(C(=O)NCc2ccccc2)Cc2c(-c3ccc(C(N)=O)cc3)ccnc2O1",
"Cn1cc(C(=O)OCC2CCN(CCNS(C)(=O)=O)CC2)c2ccccc21",
"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)NC2CCCCC2)Oc2cc(C#Cc3ccc(F)cc3)ccc2S1(=O)=O",
"C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-... | [
"3982d53dc195df0ba79c6dd16d5865a2e64d33c33dd9ce166ac26d74141aac31",
"a223159cdf3189354dbef0956afc3457f3049e2e33ad0186095aa6253fa9ff99",
"49aa2ff2b17f8a87853fd1cc8de0bc8304873aad89dd55bc9a0f5d9859d4b81f",
"c74073224b1872812672af529018a1a0401e1e8e9603b93f16696e60ed6d3209",
"16f149c91552437ac4301b8d1c264d31bd2... | 1.023815 |
pubchem:743402 | CN(C)/C=C1\C=C2C(=O)c3ccccc3N2C1=O | 24256f45e073020020f322ea1a3339e6ac0f5daa45addba111da622394b6c9a5 | [
"Cc1ccc(Nc2nc(-c3sc(C)nc3C)cs2)cc1",
"O=C(CC1Sc2ccccc2NC1=O)NNc1cccc(Cl)c1Cl",
"CC1(C(=O)NCc2ccccc2)Cc2c(-c3ccc(C(N)=O)cc3)ccnc2O1",
"Cn1cc(C(=O)OCC2CCN(CCNS(C)(=O)=O)CC2)c2ccccc21",
"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)NC2CCCCC2)Oc2cc(C#Cc3ccc(F)cc3)ccc2S1(=O)=O",
"C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-... | [
"3982d53dc195df0ba79c6dd16d5865a2e64d33c33dd9ce166ac26d74141aac31",
"a223159cdf3189354dbef0956afc3457f3049e2e33ad0186095aa6253fa9ff99",
"49aa2ff2b17f8a87853fd1cc8de0bc8304873aad89dd55bc9a0f5d9859d4b81f",
"c74073224b1872812672af529018a1a0401e1e8e9603b93f16696e60ed6d3209",
"16f149c91552437ac4301b8d1c264d31bd2... | 1.021985 |
pubchem:743402 | CN(C)/C=C1\C=C2C(=O)c3ccccc3N2C1=O | 24256f45e073020020f322ea1a3339e6ac0f5daa45addba111da622394b6c9a5 | [
"CCCCNC(=O)C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2",
"CCOC(=O)CSC1=C(C#N)C(c2ccc(C)s2)CC(=O)N1",
"N#Cc1nc(NCC(F)F)nc(Nc2cc(F)cc(F)c2)n1",
"CN(CCOc1ccc(Cl)cc1)C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1",
"Cn1c(CC(=O)NN)c(Sc2ccccc2)c2ccccc21",
"Cc1ccc(S(=O)(=O)NCCCNS(=O)(=O)c2ccc(C)cc2)cc1",
"CC1=Nc2cc(C... | [
"ed40b41e1393ed5a437c93e1a03e7471d2ebbf0011d5411c4e234c20ae35ad11",
"e52e0d8cbabdfdf355f32315d085926cee2264d3a61a7ac496bb356aef31a5d5",
"109f13eaf5cf443018ad26ab0c383aa3f01cbae8c8fa2f354c49387c03bc4d75",
"704bb8e2ce71186b18defadb44418d345f9ca5614d028fc1b658997d383b36aa",
"0d3f20e22020dea313e2d69e5e6d6f323c5... | 1.021985 |
pubchem:743402 | COc1cc(C=C2SC(=Nc3ccc(Cl)c(C(=O)O)c3)NC2=O)c(Br)c(Br)c1O | 87a3ff41fa0b452a6477e588bf9f9c597b05d751765548bc0e5114aca9141f96 | [
"CCCCNC(=O)C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2",
"CCOC(=O)CSC1=C(C#N)C(c2ccc(C)s2)CC(=O)N1",
"N#Cc1nc(NCC(F)F)nc(Nc2cc(F)cc(F)c2)n1",
"CN(CCOc1ccc(Cl)cc1)C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1",
"Cn1c(CC(=O)NN)c(Sc2ccccc2)c2ccccc21",
"Cc1ccc(S(=O)(=O)NCCCNS(=O)(=O)c2ccc(C)cc2)cc1",
"CC1=Nc2cc(C... | [
"ed40b41e1393ed5a437c93e1a03e7471d2ebbf0011d5411c4e234c20ae35ad11",
"e52e0d8cbabdfdf355f32315d085926cee2264d3a61a7ac496bb356aef31a5d5",
"109f13eaf5cf443018ad26ab0c383aa3f01cbae8c8fa2f354c49387c03bc4d75",
"704bb8e2ce71186b18defadb44418d345f9ca5614d028fc1b658997d383b36aa",
"0d3f20e22020dea313e2d69e5e6d6f323c5... | 1.021985 |
pubchem:743402 | COc1cc(C=C2SC(=Nc3ccc(Cl)c(C(=O)O)c3)NC2=O)c(Br)c(Br)c1O | 87a3ff41fa0b452a6477e588bf9f9c597b05d751765548bc0e5114aca9141f96 | [
"CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)CN1CCOCC1)[C@H](C)CO2",
"Cc1cc(NCc2ccccn2)n2nc(C)c(-c3ccccc3)c2n1",
"COC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1c(-c2ccccc2)noc1C",
"CC(C)c1ccc(CN2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)cc1",
"CCN(CC)C(=S)SSC(=S)N(CC)CC",
"CC(C)(C)N(Cc1ccccc1)C(=O)c1cc2ccccc2o1",
... | [
"c8f1668a4b2b41e180abb0ef96cbf16bf62c0b85127ea983272439ea985587ba",
"ef984ae1b2aaadd178422aaec57a173bddb0c80685fbb1d4fc156ed3261c39f0",
"2007e28cb314a247b3f8c4e2f8dd3a787b0cfb695e7f1212b328001a6deffde9",
"7fadbcfec1ed0d5fbf31efb6aa21d506feb497eb72b863cb1734d3fdcd4effda",
"5ef5fef234fae98d5d5f7dc49d339dcf88d... | 1.021985 |
pubchem:743402 | N#C/C(=C/c1ccc(N2CCCCC2)o1)C(=O)Nc1ccc2ccccc2c1 | 3e8ed74a7c65167b0b27d09ca257c1929876aee240ad01cb589d97b8f6db588c | [
"CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)CN1CCOCC1)[C@H](C)CO2",
"Cc1cc(NCc2ccccn2)n2nc(C)c(-c3ccccc3)c2n1",
"COC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1c(-c2ccccc2)noc1C",
"CC(C)c1ccc(CN2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)cc1",
"CCN(CC)C(=S)SSC(=S)N(CC)CC",
"CC(C)(C)N(Cc1ccccc1)C(=O)c1cc2ccccc2o1",
... | [
"c8f1668a4b2b41e180abb0ef96cbf16bf62c0b85127ea983272439ea985587ba",
"ef984ae1b2aaadd178422aaec57a173bddb0c80685fbb1d4fc156ed3261c39f0",
"2007e28cb314a247b3f8c4e2f8dd3a787b0cfb695e7f1212b328001a6deffde9",
"7fadbcfec1ed0d5fbf31efb6aa21d506feb497eb72b863cb1734d3fdcd4effda",
"5ef5fef234fae98d5d5f7dc49d339dcf88d... | 1.020842 |
pubchem:743402 | N#C/C(=C/c1ccc(N2CCCCC2)o1)C(=O)Nc1ccc2ccccc2c1 | 3e8ed74a7c65167b0b27d09ca257c1929876aee240ad01cb589d97b8f6db588c | [
"O=C1C=CC(O)(c2cc(=O)c3c(O)cc(O)cc3o2)C=C1",
"COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1",
"CCN(C(=O)COC(=O)C=Cc1c(C)nn(-c2ccccc2)c1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O",
"O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1)NCc1cccnc1",
"CCOC1=C2[C@@H](CN(S(=O)(=O)c3ccc(C)cc3)[C@H]2c2ccc(Cl)cc2)c2c(c(O)n(-c3ccccc3)c2O)C1",
"CC... | [
"0949432f5d0fd5f6c22c48f1f9cd429e30e1e57e0a8ed9be03641a5e072a00b0",
"a7472fb6ffea01aae74944a85d9573efcfeacc60ee8de5d0a51d588e8e4acc81",
"75b57802e7a6557eac444d1acb97ac9d14927437c96ba4489afacd80328849d9",
"89ca799467567947cf614c3d33f5c1d4e1cf79f566a6304c070b4c553306048a",
"1a9867a205ab0b369b0bc087ac44e0215dc... | 1.020842 |
pubchem:743402 | COC1C(C)OC(OC2CC(C)(O)Cc3cc4c(c(O)c32)C(=O)c2c(O)cc3c(c2C4=O)OC2OC3(C)C(O)C(N(C)C)C2O)C(OC)C1(C)OC | d2abc1751b0896f04b400bd18b627b0e02d30e5c774ea1e781b37511d38dadc0 | [
"O=C1C=CC(O)(c2cc(=O)c3c(O)cc(O)cc3o2)C=C1",
"COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1",
"CCN(C(=O)COC(=O)C=Cc1c(C)nn(-c2ccccc2)c1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O",
"O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1)NCc1cccnc1",
"CCOC1=C2[C@@H](CN(S(=O)(=O)c3ccc(C)cc3)[C@H]2c2ccc(Cl)cc2)c2c(c(O)n(-c3ccccc3)c2O)C1",
"CC... | [
"0949432f5d0fd5f6c22c48f1f9cd429e30e1e57e0a8ed9be03641a5e072a00b0",
"a7472fb6ffea01aae74944a85d9573efcfeacc60ee8de5d0a51d588e8e4acc81",
"75b57802e7a6557eac444d1acb97ac9d14927437c96ba4489afacd80328849d9",
"89ca799467567947cf614c3d33f5c1d4e1cf79f566a6304c070b4c553306048a",
"1a9867a205ab0b369b0bc087ac44e0215dc... | 1.02072 |
pubchem:743402 | COC1C(C)OC(OC2CC(C)(O)Cc3cc4c(c(O)c32)C(=O)c2c(O)cc3c(c2C4=O)OC2OC3(C)C(O)C(N(C)C)C2O)C(OC)C1(C)OC | d2abc1751b0896f04b400bd18b627b0e02d30e5c774ea1e781b37511d38dadc0 | [
"CC1CCN(S(=O)(=O)N2CCCC(C(=O)NCc3ccccc3Cl)C2)CC1",
"CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21",
"Cc1cc(-c2ccccc2)nc(N(C)NC(=O)C2CC2)c1S(C)(=O)=O",
"CC(=O)NS(=O)(=O)c1ccc(NC(=O)CSc2ccc(Cl)cc2)cc1",
"O=C(c1cccc(F)c1)N1CC[C@@H]2[C@H](CO)Nc3ccc(-c4ccccc4F)cc3[C@@H]21",
"O=C(COC(=O)Cc1ccsc1)Nc1cccc(F)c1"... | [
"3ee952352a4f24f94348c40ffe402b77a2aaf5e250a2a4ca12601de76475fd32",
"5cf58e770ed48a226cd2c76b5e19fa89cfa3b4d883e7853f5a9133df4866659d",
"26193cb37fdfd99a21b2bf9e9e6ee85f262d04d56c0aef4ebc092cde8d095e37",
"fff80436def0517bc4bc161867621d47693baa25b23036b932832e054229ded3",
"a51c636d12ed1abbe97698b98b8bddd9d67... | 1.02072 |
pubchem:743402 | CN1/C(=C\C=C2/SC(=S)NC2=O)C(C)(C)c2ccccc21 | 9813aada5d47c57babb2b29cf07e6ff83ddf9cd2166e802b5715e30e98c31fa0 | [
"CC1CCN(S(=O)(=O)N2CCCC(C(=O)NCc3ccccc3Cl)C2)CC1",
"CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21",
"Cc1cc(-c2ccccc2)nc(N(C)NC(=O)C2CC2)c1S(C)(=O)=O",
"CC(=O)NS(=O)(=O)c1ccc(NC(=O)CSc2ccc(Cl)cc2)cc1",
"O=C(c1cccc(F)c1)N1CC[C@@H]2[C@H](CO)Nc3ccc(-c4ccccc4F)cc3[C@@H]21",
"O=C(COC(=O)Cc1ccsc1)Nc1cccc(F)c1"... | [
"3ee952352a4f24f94348c40ffe402b77a2aaf5e250a2a4ca12601de76475fd32",
"5cf58e770ed48a226cd2c76b5e19fa89cfa3b4d883e7853f5a9133df4866659d",
"26193cb37fdfd99a21b2bf9e9e6ee85f262d04d56c0aef4ebc092cde8d095e37",
"fff80436def0517bc4bc161867621d47693baa25b23036b932832e054229ded3",
"a51c636d12ed1abbe97698b98b8bddd9d67... | 1.019501 |
pubchem:743402 | CN1/C(=C\C=C2/SC(=S)NC2=O)C(C)(C)c2ccccc21 | 9813aada5d47c57babb2b29cf07e6ff83ddf9cd2166e802b5715e30e98c31fa0 | [
"CCOc1ccc(C(=O)NCC(=O)NNC(=O)c2cc(C)oc2C)cc1OCC",
"CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCCSc1ccccc1",
"O=C(C1CCCCC1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#Cc4cccc(F)c4)cc3)[C@@H]2C1",
"Cc1ccc(NC(=O)COc2ccc(Br)cc2CO)cc1S(=O)(=O)N1CCOCC1",
"CCOc1ccc(N(CC)C(=O)COc2cc(=O)n(C)c3ccccc23)cc1",
"Cc1cccc(N2CCN(S(=O)... | [
"cb4cd03e01e25b58faf29e28a135e03a318665c2e86e517142b97b2009665475",
"359edc47d2fe7b3b274c2695660d52d125e24d41241633f6820921e156185c16",
"85a9aba9b4f0bbfba3183e01303b07bfe742a9e82225ef4b8602795b812639fe",
"42e686636342ed5ddbbda143136054d18fbfdb5b7b559c934d1df888c91d85aa",
"9874fe436320b37af664cd9bc3abe75f7e3... | 1.019501 |
pubchem:743402 | CN1C(=O)c2cccc3c(N)ccc(c23)C1=O | 97400a730505bdb78e30887a4cca32f7307eff942930a35521f8082822c29379 | [
"CCOc1ccc(C(=O)NCC(=O)NNC(=O)c2cc(C)oc2C)cc1OCC",
"CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCCSc1ccccc1",
"O=C(C1CCCCC1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#Cc4cccc(F)c4)cc3)[C@@H]2C1",
"Cc1ccc(NC(=O)COc2ccc(Br)cc2CO)cc1S(=O)(=O)N1CCOCC1",
"CCOc1ccc(N(CC)C(=O)COc2cc(=O)n(C)c3ccccc23)cc1",
"Cc1cccc(N2CCN(S(=O)... | [
"cb4cd03e01e25b58faf29e28a135e03a318665c2e86e517142b97b2009665475",
"359edc47d2fe7b3b274c2695660d52d125e24d41241633f6820921e156185c16",
"85a9aba9b4f0bbfba3183e01303b07bfe742a9e82225ef4b8602795b812639fe",
"42e686636342ed5ddbbda143136054d18fbfdb5b7b559c934d1df888c91d85aa",
"9874fe436320b37af664cd9bc3abe75f7e3... | 1.01939 |
pubchem:743402 | CN1C(=O)c2cccc3c(N)ccc(c23)C1=O | 97400a730505bdb78e30887a4cca32f7307eff942930a35521f8082822c29379 | [
"O=[N+]([O-])c1ccc(N=Nc2c(Cl)cc(O)cc2Cl)cc1",
"O=C(COC(=O)/C=C/c1ccccc1Cl)NC(=O)NCc1ccccc1",
"COc1ccc(C#Cc2ccc3c(c2)O[C@@H](CN(C)C(=O)Nc2cccc(OC)c2)[C@H](C)CN([C@H](C)CO)S3(=O)=O)cc1",
"O=C(CCNC(=O)c1ccco1)Nc1nc(-c2ccccc2)cs1",
"Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)/C=C/c3ccc(Cl)cc3)CC2)c(C)c1",
"CCN(CC)C(=O... | [
"2292b807ff2e30a8506c9c48a65b56484970dd7b0319a0a6b06a7556deb85658",
"1f78b400c91b1ef48d8e2be3a0b0880a25cf36c683e754dd0a4e4d790d27fa64",
"795cb5fa37a917a45e495d9c72c3ff08f5d22494cff64821dc98ad7ab21fcc61",
"28f33a09bd521f9320a6f7bff77e6b129efa0f8d3a17b184b442978c2315d44b",
"6dbb9f76dd593f8290e214262eea1dd6714... | 1.01939 |
pubchem:743402 | O=C1c2cccc3c(O)ccc(c23)C(=O)N1Cc1ccco1 | 59fd4856e00db150405d6ba5dd2c2b76ccc987e6725f8bad4f540d8570708631 | [
"O=[N+]([O-])c1ccc(N=Nc2c(Cl)cc(O)cc2Cl)cc1",
"O=C(COC(=O)/C=C/c1ccccc1Cl)NC(=O)NCc1ccccc1",
"COc1ccc(C#Cc2ccc3c(c2)O[C@@H](CN(C)C(=O)Nc2cccc(OC)c2)[C@H](C)CN([C@H](C)CO)S3(=O)=O)cc1",
"O=C(CCNC(=O)c1ccco1)Nc1nc(-c2ccccc2)cs1",
"Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)/C=C/c3ccc(Cl)cc3)CC2)c(C)c1",
"CCN(CC)C(=O... | [
"2292b807ff2e30a8506c9c48a65b56484970dd7b0319a0a6b06a7556deb85658",
"1f78b400c91b1ef48d8e2be3a0b0880a25cf36c683e754dd0a4e4d790d27fa64",
"795cb5fa37a917a45e495d9c72c3ff08f5d22494cff64821dc98ad7ab21fcc61",
"28f33a09bd521f9320a6f7bff77e6b129efa0f8d3a17b184b442978c2315d44b",
"6dbb9f76dd593f8290e214262eea1dd6714... | 1.019225 |
pubchem:743402 | O=C1c2cccc3c(O)ccc(c23)C(=O)N1Cc1ccco1 | 59fd4856e00db150405d6ba5dd2c2b76ccc987e6725f8bad4f540d8570708631 | [
"COC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3C(=O)N2C)O1",
"O=C(Nc1ccc(Cl)cn1)c1cccc2ccccc12",
"Cc1cccc(S(=O)(=O)N2C[C@H]3[C@@H](c4ccccc42)[C@H](CO)N3CC2CCCC2)c1",
"COc1cccc(NC(=O)c2cnc(SCC(=O)NCc3ccc4c(c3)OCO4)n(C)c2=O)c1",
"O=C(N/N=C/c1cccs1)c1cccc(NC(=O)c2ccccc2Cl)c1",
"CCCCNC(=O)... | [
"fd9d6597c89b54056c87340b3f58aaf00904a409558f2793589ef2d45a680534",
"cc0b5cd000add43105692fe81d0932d7b1e25e7e1943d392f89b5ea6b39e1479",
"0f2c47d141f39e6c30a02027b255240f5d2f21575536e1a379fa9b1ccd21f517",
"580fa9ab023499632c5ea3d65fdb63d0cbec5fb7f14a6f82e16dcd600452a65b",
"56fd2f98bc143bc64365f87358640d7cbde... | 1.019225 |
pubchem:743402 | CCN1C(=O)c2cccc3c(N)ccc(c23)C1=O | 5ae0a97e1c83d0167bba5462e881c81d6f6e1155aa4e84e5f8360f2d72ee316a | [
"COC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3C(=O)N2C)O1",
"O=C(Nc1ccc(Cl)cn1)c1cccc2ccccc12",
"Cc1cccc(S(=O)(=O)N2C[C@H]3[C@@H](c4ccccc42)[C@H](CO)N3CC2CCCC2)c1",
"COc1cccc(NC(=O)c2cnc(SCC(=O)NCc3ccc4c(c3)OCO4)n(C)c2=O)c1",
"O=C(N/N=C/c1cccs1)c1cccc(NC(=O)c2ccccc2Cl)c1",
"CCCCNC(=O)... | [
"fd9d6597c89b54056c87340b3f58aaf00904a409558f2793589ef2d45a680534",
"cc0b5cd000add43105692fe81d0932d7b1e25e7e1943d392f89b5ea6b39e1479",
"0f2c47d141f39e6c30a02027b255240f5d2f21575536e1a379fa9b1ccd21f517",
"580fa9ab023499632c5ea3d65fdb63d0cbec5fb7f14a6f82e16dcd600452a65b",
"56fd2f98bc143bc64365f87358640d7cbde... | 1.018274 |
pubchem:743402 | CCN1C(=O)c2cccc3c(N)ccc(c23)C1=O | 5ae0a97e1c83d0167bba5462e881c81d6f6e1155aa4e84e5f8360f2d72ee316a | [
"C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccc(F)cc3)cc2O[C@H]1CN(C)C(=O)NC1CCCC1",
"Oc1ccc2ccccc2c1C=NNc1ccccn1",
"Cc1ccc2c(CN3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)cc(=O)oc2c1C",
"OC[C@H]1[C@H](c2ccc(C#CC3(O)CCCC3)cc2)[C@H]2CN(Cc3ccccc3F)CCCCN21",
"C[C@@H]1O[C@@H](O[C@@H]2C=C3CC[C@@H]4C(CC[C@]5(C)[C@@H](c6ccc(=O)... | [
"2cc87c4c04e028ea92aad286b9e201dca5de7e400d9ce72dfbd554990b97d7e7",
"fe630bb3af374e6a38cb03ef7ef41410aeeffa3abe94ba149a114131762d421c",
"dade420677fb09f09a35cdd16a5ea408ceacbf7fe5e94b0cb28f6a7a76857570",
"80aa24721dfbf04970258c47075a4303dfd7dfc440f98c747ee5f883509dd511",
"a4fbe06e207f351c701c237f017c59bf87f... | 1.018274 |
pubchem:743402 | O=[N+]([O-])c1ccc(/C=C/C2=NN(c3ccccc3)C(c3ccco3)C2)o1 | a3573e81899435ca756830e37bafe240a73a620f85a8c3d007285860c9b10cb9 | [
"C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccc(F)cc3)cc2O[C@H]1CN(C)C(=O)NC1CCCC1",
"Oc1ccc2ccccc2c1C=NNc1ccccn1",
"Cc1ccc2c(CN3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)cc(=O)oc2c1C",
"OC[C@H]1[C@H](c2ccc(C#CC3(O)CCCC3)cc2)[C@H]2CN(Cc3ccccc3F)CCCCN21",
"C[C@@H]1O[C@@H](O[C@@H]2C=C3CC[C@@H]4C(CC[C@]5(C)[C@@H](c6ccc(=O)... | [
"2cc87c4c04e028ea92aad286b9e201dca5de7e400d9ce72dfbd554990b97d7e7",
"fe630bb3af374e6a38cb03ef7ef41410aeeffa3abe94ba149a114131762d421c",
"dade420677fb09f09a35cdd16a5ea408ceacbf7fe5e94b0cb28f6a7a76857570",
"80aa24721dfbf04970258c47075a4303dfd7dfc440f98c747ee5f883509dd511",
"a4fbe06e207f351c701c237f017c59bf87f... | 1.017771 |
pubchem:743402 | O=[N+]([O-])c1ccc(/C=C/C2=NN(c3ccccc3)C(c3ccco3)C2)o1 | a3573e81899435ca756830e37bafe240a73a620f85a8c3d007285860c9b10cb9 | [
"O=S1(=O)CCN(C(CO)c2ccccc2)CC1",
"C/C=C/c1ccc([C@@H]2[C@H](CO)N(CC3CC3)[C@H]2CNC(=O)c2ccccc2)cc1",
"Cc1cccc(Nc2nc(N)nc(-c3oc4ccccc4c3C)n2)c1",
"O=C(NCC(c1cccs1)N1CCOCC1)c1ccc(OCc2ccccc2)cc1",
"O=C(c1ccccc1F)N1CC[C@@H]2[C@H](CO)Nc3ccc(Br)cc3[C@@H]21",
"O=C(Nc1ccc(F)cc1)N1CCCCN2[C@H](C1)[C@H](c1ccc(-c3cccc(... | [
"f5c82791a5be42a59a6f8432c802bded5a33c60340aa5bcd777164e42c5a8a5b",
"dd7d1a7b21e3b760606423fa4b88219ab8b5f5c61441eb60c4567fd5286b5a05",
"cb0d6e386458407cffde020e2afcb33ceaa2cceefeee77e5ac5a3df7b647928a",
"1714ebb7e3363070b4517f88e9f7cfbae6a11fe9004d5b159b6e18185bdf30aa",
"eb34606b81357a35d517c8a1e2fcc6d04d3... | 1.017771 |
pubchem:743402 | CCOC(=O)/C(=C/C=C1\Sc2cc(C)c(C)cc2N1CC)C(C)=O | cc32b392947aad7af6955780ddc4bdee0171bb63d859e1ce70bd6146feec4b26 | [
"O=S1(=O)CCN(C(CO)c2ccccc2)CC1",
"C/C=C/c1ccc([C@@H]2[C@H](CO)N(CC3CC3)[C@H]2CNC(=O)c2ccccc2)cc1",
"Cc1cccc(Nc2nc(N)nc(-c3oc4ccccc4c3C)n2)c1",
"O=C(NCC(c1cccs1)N1CCOCC1)c1ccc(OCc2ccccc2)cc1",
"O=C(c1ccccc1F)N1CC[C@@H]2[C@H](CO)Nc3ccc(Br)cc3[C@@H]21",
"O=C(Nc1ccc(F)cc1)N1CCCCN2[C@H](C1)[C@H](c1ccc(-c3cccc(... | [
"f5c82791a5be42a59a6f8432c802bded5a33c60340aa5bcd777164e42c5a8a5b",
"dd7d1a7b21e3b760606423fa4b88219ab8b5f5c61441eb60c4567fd5286b5a05",
"cb0d6e386458407cffde020e2afcb33ceaa2cceefeee77e5ac5a3df7b647928a",
"1714ebb7e3363070b4517f88e9f7cfbae6a11fe9004d5b159b6e18185bdf30aa",
"eb34606b81357a35d517c8a1e2fcc6d04d3... | 1.016815 |
pubchem:743402 | CCOC(=O)/C(=C/C=C1\Sc2cc(C)c(C)cc2N1CC)C(C)=O | cc32b392947aad7af6955780ddc4bdee0171bb63d859e1ce70bd6146feec4b26 | [
"CCOC(=O)C1=CN(Cc2cccc(I)c2)S(=O)(=O)N(C)C1C",
"Nc1[nH]c(C(=O)c2ccccc2)c(-c2ccccc2C(F)(F)F)c1C(=O)NCCc1c[nH]c2ccccc12",
"C#Cc1cc(N2CCN(C(=O)c3ccoc3)CC2)n2nc(-c3cccc(Cl)c3)cc2n1",
"NS(=O)(=O)c1ccc(NNC(=O)c2ccc(Br)o2)c([N+](=O)[O-])c1",
"O=C1c2ccccc2C(=O)N1Cc1cnc(N2CCN(c3ccccc3)CC2)s1",
"O=C(Nc1ccccc1F)N1C[... | [
"a12110e8de232ed6fac8ca9804596df8453076606ba9d48056e07f341ca4f8e3",
"90e494d388911ee36f20a31f3e02fb8b5c383cc4bc066b6b9bdf78899d52bac2",
"170a70493dd6f29e934a921826edec143dab9626d3ebc48147f582cb532e7d02",
"f4e1367a010cb0f71523b8a0eacbfd4efdf4ce2dcdef28b1ed5aeaa17323edb0",
"0e871379fcb68908f98e82644aae9e60fd8... | 1.016815 |
pubchem:743402 | C=c1cc(C)[nH]c1=Cc1c(O)[nH]c2ccccc12 | c6151b37b859aff16c8dcaed8ccb5a7f71c1367b514ef1571b039c0bc224eb3b | [
"CCOC(=O)C1=CN(Cc2cccc(I)c2)S(=O)(=O)N(C)C1C",
"Nc1[nH]c(C(=O)c2ccccc2)c(-c2ccccc2C(F)(F)F)c1C(=O)NCCc1c[nH]c2ccccc12",
"C#Cc1cc(N2CCN(C(=O)c3ccoc3)CC2)n2nc(-c3cccc(Cl)c3)cc2n1",
"NS(=O)(=O)c1ccc(NNC(=O)c2ccc(Br)o2)c([N+](=O)[O-])c1",
"O=C1c2ccccc2C(=O)N1Cc1cnc(N2CCN(c3ccccc3)CC2)s1",
"O=C(Nc1ccccc1F)N1C[... | [
"a12110e8de232ed6fac8ca9804596df8453076606ba9d48056e07f341ca4f8e3",
"90e494d388911ee36f20a31f3e02fb8b5c383cc4bc066b6b9bdf78899d52bac2",
"170a70493dd6f29e934a921826edec143dab9626d3ebc48147f582cb532e7d02",
"f4e1367a010cb0f71523b8a0eacbfd4efdf4ce2dcdef28b1ed5aeaa17323edb0",
"0e871379fcb68908f98e82644aae9e60fd8... | 1.016315 |
pubchem:743402 | C=c1cc(C)[nH]c1=Cc1c(O)[nH]c2ccccc12 | c6151b37b859aff16c8dcaed8ccb5a7f71c1367b514ef1571b039c0bc224eb3b | [
"CCN1CCCC(OC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)C1",
"COc1ccc(-c2ccnc(-c3ccc(O)cc3)n2)cc1",
"O=C1NN(c2cccc(Br)c2)C(=O)C1=Cc1ccc(O)cc1",
"CCCC(=O)NC(c1ccc(Cl)cc1)c1ccc2cccnc2c1O",
"COc1cc2c(-c3ccccc3)c(C)oc2cc1/C=N/NC(N)=S",
"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)NC2CCCCC2)Oc2cc(C#Cc3cccc(F)c3)ccc2S1(=O)=O",
... | [
"3f26f451be45211eb798b447040a76fa3533ffa50156cec7b6faa303d4692032",
"256a2273a393093a14b23eebfc77e8c50d235bb8552268e0f95ad66098d448c1",
"6503ae95bcd19a15351dfa1524e8c6504bee3cf6f5396ecdd84db3749bc2269c",
"b182b95bfff76bcebaab4771678e66bc82a815925cab79a6f0e4d5ad6abbc34f",
"3c9f5f7523025bc9a9422d2b91c7a41a0ba... | 1.016315 |
pubchem:743402 | CC1(C)OC(c2ccccc2)=C/C(=C/C=C2C(=O)NC(=S)NC2=O)O1 | b43c8d616dd879290f860a934d4e14c83f378a15a33a64a7f4b7e7b5edcb5dd3 | [
"CCN1CCCC(OC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)C1",
"COc1ccc(-c2ccnc(-c3ccc(O)cc3)n2)cc1",
"O=C1NN(c2cccc(Br)c2)C(=O)C1=Cc1ccc(O)cc1",
"CCCC(=O)NC(c1ccc(Cl)cc1)c1ccc2cccnc2c1O",
"COc1cc2c(-c3ccccc3)c(C)oc2cc1/C=N/NC(N)=S",
"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)NC2CCCCC2)Oc2cc(C#Cc3cccc(F)c3)ccc2S1(=O)=O",
... | [
"3f26f451be45211eb798b447040a76fa3533ffa50156cec7b6faa303d4692032",
"256a2273a393093a14b23eebfc77e8c50d235bb8552268e0f95ad66098d448c1",
"6503ae95bcd19a15351dfa1524e8c6504bee3cf6f5396ecdd84db3749bc2269c",
"b182b95bfff76bcebaab4771678e66bc82a815925cab79a6f0e4d5ad6abbc34f",
"3c9f5f7523025bc9a9422d2b91c7a41a0ba... | 1.015875 |
pubchem:743402 | CC1(C)OC(c2ccccc2)=C/C(=C/C=C2C(=O)NC(=S)NC2=O)O1 | b43c8d616dd879290f860a934d4e14c83f378a15a33a64a7f4b7e7b5edcb5dd3 | [
"COc1cc(SC)ccc1C(=O)N1CCN(c2ccccc2OC)CC1",
"COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NCC3CCCCC3)c2)cc1",
"C=CCN1c2ccccc2[C@]23CC(C(=O)OC)N(C(=O)c4cccs4)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13",
"Cn1cc(C(=O)N/N=C/c2ccc3c(c2)OCO3)c2ccccc21",
"O=C(NN=Cc1cc(Br)cc(Cl)c1O)c1ccc2c(c1)OCO2",
"N#CCC(=O)N/N=C/c1cn(Cc2cccc3ccccc23... | [
"20be647b80efbe94b2694da99af7ff61a31f2e90a39fc7bf249a72c89366691d",
"244e6d4eff656079f9a0c17d2aea1554cf7adb0781f385f19ed56578aee69b89",
"e7dfbb042e906ae2f6c34955950c095f83c6c9d9f403ce617b6c30e60e969e85",
"a18f5b7a721c1aac1d651ab710e86ad28933fba96ab6d8bd671f0c4807cfcb8f",
"8ee74723bee84c4af8a23d750e5dd58853b... | 1.015875 |
pubchem:743402 | N#C/C(=C\c1ccccn1)c1nc2ccccc2s1 | 2fcbc072661a751a6f60339b58a0c2f79f0d26ce5e49962b82435d7cd7fedadc | [
"COc1cc(SC)ccc1C(=O)N1CCN(c2ccccc2OC)CC1",
"COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NCC3CCCCC3)c2)cc1",
"C=CCN1c2ccccc2[C@]23CC(C(=O)OC)N(C(=O)c4cccs4)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13",
"Cn1cc(C(=O)N/N=C/c2ccc3c(c2)OCO3)c2ccccc21",
"O=C(NN=Cc1cc(Br)cc(Cl)c1O)c1ccc2c(c1)OCO2",
"N#CCC(=O)N/N=C/c1cn(Cc2cccc3ccccc23... | [
"20be647b80efbe94b2694da99af7ff61a31f2e90a39fc7bf249a72c89366691d",
"244e6d4eff656079f9a0c17d2aea1554cf7adb0781f385f19ed56578aee69b89",
"e7dfbb042e906ae2f6c34955950c095f83c6c9d9f403ce617b6c30e60e969e85",
"a18f5b7a721c1aac1d651ab710e86ad28933fba96ab6d8bd671f0c4807cfcb8f",
"8ee74723bee84c4af8a23d750e5dd58853b... | 1.015703 |
pubchem:743402 | N#C/C(=C\c1ccccn1)c1nc2ccccc2s1 | 2fcbc072661a751a6f60339b58a0c2f79f0d26ce5e49962b82435d7cd7fedadc | [
"Oc1ccc2ccccc2c1N=Nc1nccs1",
"COc1ccc(NC(=O)N(C)C[C@H]2Oc3c(cccc3N(C)C)C(=O)N([C@H](C)CO)C[C@H]2C)cc1",
"COC(=O)c1ccc(/C=C/c2c(-c3ccc(OC)cc3)oc3ccc(N4CCOCC4)cc23)cc1",
"COCCOC(O)c1[nH]c2cc(-c3cccs3)cc(O)c2c1C",
"COc1ccccc1C#Cc1ccc2c(c1)O[C@H](CN(C)Cc1cccnc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O",
"Cc1ccc(S(=O)(... | [
"7a7ec5d666ad8d434f2f4b0f60f0f3dd98f28291fb1d1c7b271288feee6c126a",
"21942a13a8889395610644e7ea53330aa7ecfe3d046e7935d2c9fd627cf45292",
"7a45a38913e8c894885871afeebb546279655ab0f9c5bf7f3743db35146fe1ad",
"918bbea65d76c65e84915dbb75c8c78f91aa2003f3cc8b6b5dca2b8751ef2da2",
"db203f96d8d85d1847972ffb9e972a689f7... | 1.015703 |
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