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:743025 | COc1ccc(C23c4ccccc4C(=O)N2CCN3C(=O)c2cccc(C(F)(F)F)c2)cc1 | f3a61509c6282c12b089e394e4991200fd4104225061969f3cea47bbeab599d1 | [
"Cc1ccc(C(=O)N2CCN3C(=O)c4ccccc4C23c2ccc(F)cc2)cc1",
"COc1ccc(C23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(C)cc2)cc1",
"Cc1cccc(C(=O)N2CCCN3C(=O)c4ccccc4C23c2ccc(Cl)cc2)c1",
"O=C(c1ccccc1)N1CCCC1c1ccccc1",
"O=C1c2ccccc2C2(c3ccccc3)NCCN12",
"O=C(Nc1ccccc1)N1CCN2C(=O)c3ccccc3C12c1ccccc1",
"O=C1c2ccccc2C2(c3ccc(Cl)cc3... | [
"7f65f083d6f515cdb29087616e3782a362cf7d41421f15c726e85edcfeb824d1",
"62968c338fcf5869ab6e582d330e2c848b434cbffc061b27df71f2b88b1ef82f",
"d112dac9079337f2c26c7c62772f02f94a96cec4dac417418715ce2865d49716",
"12aad4ef044d7dd072d93a5b3ac2c1b0e2c4ac27df7cc27d490f4b98f1e71cfe",
"252bbaf06b9c16edb9aaf6a8a046eb9a466... | 1 |
pubchem:743025 | COc1ccc(C23c4ccccc4C(=O)N2CCN3C(=O)c2cccc(C(F)(F)F)c2)cc1 | f3a61509c6282c12b089e394e4991200fd4104225061969f3cea47bbeab599d1 | [
"O=C(c1ccc(OC(F)(F)F)cc1)N1CCN2C(=O)c3ccccc3C12c1ccc(F)cc1",
"O=C(c1cccnc1)N1CCN2C(=O)c3ccccc3C12c1ccc(Cl)cc1",
"O=C(c1ccc(Br)cc1)c1ccccc1C(=O)N1CCCN(C(=O)c2ccccc2)CC1",
"O=C(c1ccccc1C(F)(F)F)N1CCN2C(=O)c3ccccc3C12c1ccccc1",
"COc1ccc(C23c4ccccc4C(=O)N2CCN3C(=O)c2ccccc2)cc1",
"O=C(NCCNC(=O)c1ccccc1C(=O)c1c... | [
"c9c92a1736d269fa178e8f41d5b778b5999417e7452f82c1957117cd79cbc5ca",
"a55631ffa0ee80de80473bb8a55c351bc511846d4dcccd10f5110fb21239eda2",
"17fcc8bf1d317bc66f9d481dec21aae937e2673b293939f63c9ce80aa4156f3d",
"796cb549624cef57439a90d71da337e0a8b759c66195ac0db7944787d5f09d87",
"19b7466911da17edb045e147be20820a611... | 1 |
pubchem:743025 | Cc1ccc(C23c4ccccc4C(=O)N2CCN3C(=O)c2cc(F)cc(F)c2)cc1 | 398ac7f1a3695df11268c247eac7d462217714fdb19738d9b38be56a1812fa0f | [
"O=C(c1ccc(OC(F)(F)F)cc1)N1CCN2C(=O)c3ccccc3C12c1ccc(F)cc1",
"O=C(c1cccnc1)N1CCN2C(=O)c3ccccc3C12c1ccc(Cl)cc1",
"O=C(c1ccc(Br)cc1)c1ccccc1C(=O)N1CCCN(C(=O)c2ccccc2)CC1",
"O=C(c1ccccc1C(F)(F)F)N1CCN2C(=O)c3ccccc3C12c1ccccc1",
"COc1ccc(C23c4ccccc4C(=O)N2CCN3C(=O)c2ccccc2)cc1",
"O=C(NCCNC(=O)c1ccccc1C(=O)c1c... | [
"c9c92a1736d269fa178e8f41d5b778b5999417e7452f82c1957117cd79cbc5ca",
"a55631ffa0ee80de80473bb8a55c351bc511846d4dcccd10f5110fb21239eda2",
"17fcc8bf1d317bc66f9d481dec21aae937e2673b293939f63c9ce80aa4156f3d",
"796cb549624cef57439a90d71da337e0a8b759c66195ac0db7944787d5f09d87",
"19b7466911da17edb045e147be20820a611... | 1 |
pubchem:743025 | Cc1ccc(C23c4ccccc4C(=O)N2CCN3C(=O)c2cc(F)cc(F)c2)cc1 | 398ac7f1a3695df11268c247eac7d462217714fdb19738d9b38be56a1812fa0f | [
"O=C1c2ccccc2C2(c3ccccc3)N1CCN2C(=O)C1CCCC1",
"O=C(c1ccccc1)N1CCN2C(=O)c3ccccc3C12c1ccccc1",
"O=C(c1ccc(F)c(F)c1)N1CCCN2C(=O)c3ccccc3C12c1ccc(Cl)cc1",
"O=C1CCC2(c3ccccc3)Nc3ccccc3N12",
"COc1cc(C(=O)N2CCN3C(=O)c4ccccc4C23c2ccc(Cl)cc2)cc(OC)c1OC",
"O=C(c1ccc(F)cc1)N1CCCC1c1ccccc1",
"O=C(c1ccccn1)N1CCN2C(=... | [
"89dea74d39f03c213b6a3a5bee0082ad13c525e96c7881399b7c3a3e6cd8dab3",
"7effc73e10129cff9f23ad244f1c2a3a1fa3df10c697fd86840a2a0dc675ba29",
"a2f5ccbf9324537d4a7ee1dff7b6ee6cd2ad47c2ffaeb8199478574004c9adab",
"adabdf01ed4c14b45e5f40972825f145c65b07484851e5d8c009cadd42577657",
"b60c4cf3fb60c634316cdc6e166471e502c... | 1 |
pubchem:743025 | O=C(c1ccc(OC(F)(F)F)cc1)N1CCN2C(=O)c3ccccc3C12c1ccc(Cl)cc1 | 0d3c446b06ff475392bd9c32d99e7242a3b8f0813b7d990cb21678044b14fe24 | [
"O=C1c2ccccc2C2(c3ccccc3)N1CCN2C(=O)C1CCCC1",
"O=C(c1ccccc1)N1CCN2C(=O)c3ccccc3C12c1ccccc1",
"O=C(c1ccc(F)c(F)c1)N1CCCN2C(=O)c3ccccc3C12c1ccc(Cl)cc1",
"O=C1CCC2(c3ccccc3)Nc3ccccc3N12",
"COc1cc(C(=O)N2CCN3C(=O)c4ccccc4C23c2ccc(Cl)cc2)cc(OC)c1OC",
"O=C(c1ccc(F)cc1)N1CCCC1c1ccccc1",
"O=C(c1ccccn1)N1CCN2C(=... | [
"89dea74d39f03c213b6a3a5bee0082ad13c525e96c7881399b7c3a3e6cd8dab3",
"7effc73e10129cff9f23ad244f1c2a3a1fa3df10c697fd86840a2a0dc675ba29",
"a2f5ccbf9324537d4a7ee1dff7b6ee6cd2ad47c2ffaeb8199478574004c9adab",
"adabdf01ed4c14b45e5f40972825f145c65b07484851e5d8c009cadd42577657",
"b60c4cf3fb60c634316cdc6e166471e502c... | 1 |
pubchem:743025 | O=C(c1ccc(OC(F)(F)F)cc1)N1CCN2C(=O)c3ccccc3C12c1ccc(Cl)cc1 | 0d3c446b06ff475392bd9c32d99e7242a3b8f0813b7d990cb21678044b14fe24 | [
"O=C(c1ccc(C(F)(F)F)cc1)N1CCN2C(=O)c3ncccc3C12c1ccccc1",
"O=C(c1cc(F)cc(F)c1)N1CCCN2C(=O)c3ccccc3C12c1ccc(Cl)cc1",
"Cc1ccc(S(=O)(=O)N2CCN3C(=O)c4ccccc4C32c2ccccc2)cc1",
"CC(C)(C)C(=O)N1CCN2C(=O)c3ccccc3C21c1ccccc1",
"O=C(c1ccccc1)N1CCN2C(=O)c3ncccc3C12c1ccccc1",
"O=C(c1cccc(C(F)(F)F)c1)N1CCCN2C(=O)c3ccccc... | [
"691a76422e7670f9fc9ee1fd6087fd982fc7ebc81b76b80a8285bce508346921",
"ccb076d8a3d6098770dc0d5fc4dae4cd62ca113fb9ca455fce531fdd948e0abb",
"62b6888ad1dcf1c5c0166c6866545d7e27221678f3295629e0628f637c27e0df",
"b37ed59269a4ec75f7c69a46a98b4dfb67c2f5bcbf21affef64c31fdc71f3848",
"6fe6436f1896ed9a034c8cdfab7c1c14453... | 1 |
pubchem:743025 | O=C1c2ccccc2C2(c3ccccc3)N1CCN2C(=O)C(Cl)(Cl)Cl | 1be94f72de362c9c234a9218a23a7caf250aa4990a0e93475bfb4edb9934925c | [
"O=C(c1ccc(C(F)(F)F)cc1)N1CCN2C(=O)c3ncccc3C12c1ccccc1",
"O=C(c1cc(F)cc(F)c1)N1CCCN2C(=O)c3ccccc3C12c1ccc(Cl)cc1",
"Cc1ccc(S(=O)(=O)N2CCN3C(=O)c4ccccc4C32c2ccccc2)cc1",
"CC(C)(C)C(=O)N1CCN2C(=O)c3ccccc3C21c1ccccc1",
"O=C(c1ccccc1)N1CCN2C(=O)c3ncccc3C12c1ccccc1",
"O=C(c1cccc(C(F)(F)F)c1)N1CCCN2C(=O)c3ccccc... | [
"691a76422e7670f9fc9ee1fd6087fd982fc7ebc81b76b80a8285bce508346921",
"ccb076d8a3d6098770dc0d5fc4dae4cd62ca113fb9ca455fce531fdd948e0abb",
"62b6888ad1dcf1c5c0166c6866545d7e27221678f3295629e0628f637c27e0df",
"b37ed59269a4ec75f7c69a46a98b4dfb67c2f5bcbf21affef64c31fdc71f3848",
"6fe6436f1896ed9a034c8cdfab7c1c14453... | 1 |
pubchem:743025 | O=C1c2ccccc2C2(c3ccccc3)N1CCN2C(=O)C(Cl)(Cl)Cl | 1be94f72de362c9c234a9218a23a7caf250aa4990a0e93475bfb4edb9934925c | [
"O=C(c1ccc(OC(F)(F)F)cc1)N1CCCN2C(=O)c3ccccc3C12c1ccc(Cl)cc1",
"O=C1c2ccccc2C(c2ccccc2)N1c1ccccc1",
"Cc1ccc(C(=O)N2CCCN3C(=O)c4ccccc4C23c2ccc(Cl)cc2)cc1",
"C[C@H]1CN(Cc2ccccc2)[C@]2(c3ccc(Cl)cc3)c3ccccc3C(=O)N12",
"O=C(c1ccc(F)cc1F)N1CCN2C(=O)c3ccccc3C12c1ccccc1",
"Cc1ccc(C(=O)N2CCN3C(=O)c4ccccc4C23c2cccc... | [
"e78cb41987df40a07ac5f871136f6fe21f7d8a421cb7d3af98db9b400d37ef09",
"a21af95f45587a70ffcea7e29abe5abc97d166571610fac6b3a6288eef699c2e",
"3851b32d511cab013a15a3249da175d440ebf965caf5ec0b38f392780c3d23f6",
"003bb081ba2adcd483ecb12c88def30bc61a3bbf09c4138a049cd11ea89ae4ce",
"401ee4b75f4453fb53816a96bb672cd84e5... | 1 |
pubchem:743025 | COc1ccc(C23c4ccccc4C(=O)N2CCN3C(=O)c2cccc(F)c2)cc1 | 031ca9bcfee5d7066e7a5d50a6aa481b148b886c851e6e1d5b26d57aafda9206 | [
"O=C(c1ccc(OC(F)(F)F)cc1)N1CCCN2C(=O)c3ccccc3C12c1ccc(Cl)cc1",
"O=C1c2ccccc2C(c2ccccc2)N1c1ccccc1",
"Cc1ccc(C(=O)N2CCCN3C(=O)c4ccccc4C23c2ccc(Cl)cc2)cc1",
"C[C@H]1CN(Cc2ccccc2)[C@]2(c3ccc(Cl)cc3)c3ccccc3C(=O)N12",
"O=C(c1ccc(F)cc1F)N1CCN2C(=O)c3ccccc3C12c1ccccc1",
"Cc1ccc(C(=O)N2CCN3C(=O)c4ccccc4C23c2cccc... | [
"e78cb41987df40a07ac5f871136f6fe21f7d8a421cb7d3af98db9b400d37ef09",
"a21af95f45587a70ffcea7e29abe5abc97d166571610fac6b3a6288eef699c2e",
"3851b32d511cab013a15a3249da175d440ebf965caf5ec0b38f392780c3d23f6",
"003bb081ba2adcd483ecb12c88def30bc61a3bbf09c4138a049cd11ea89ae4ce",
"401ee4b75f4453fb53816a96bb672cd84e5... | 1 |
pubchem:743025 | COc1ccc(C23c4ccccc4C(=O)N2CCN3C(=O)c2cccc(F)c2)cc1 | 031ca9bcfee5d7066e7a5d50a6aa481b148b886c851e6e1d5b26d57aafda9206 | [
"Clc1ccc(C2(c3ccccc3)CCCN2)cc1",
"O=C(c1ccc(OCc2ccccc2)cc1)N1CCN2C(=O)c3ccccc3C12c1ccccc1",
"O=C1c2ccccc2C2(c3ccccc3)N(Cc3ccc(F)cc3)CCN12",
"O=C(c1ccc(F)c(F)c1)N1CCN2C(=O)c3ccccc3C12c1ccc(F)cc1",
"O=C(c1ccc(C(F)(F)F)cc1)N1CCN2C(=O)c3ccccc3C12c1ccc(F)cc1",
"O=C(c1ccncc1)N1CCN2C(=O)c3ccccc3C12c1ccccc1",
"... | [
"19ca6f9b09208334c19944886e962375fab0d598cd2e7d3a5caa67f7588e8522",
"baa4676a4be36a64bc925e05a619a46e48df839fbaed403d9a71cdc59f8046c3",
"17897e0ad99ad41974f036410c93dbfcfe2d723023eadb225fdee9cd80e683ca",
"93d5c4173f0ccce7195aa4fe9965fc3a5e67d5253e5763f9b5ac6da06ae762b6",
"0a94dd330f933501ba6d5029ff8c1397e75... | 1 |
pubchem:743025 | Cc1ccc(C23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(SC(F)(F)F)cc2)cc1 | fdc79d77d3c5e1361c0844413c5a0b6e57f82c3ad6ab6c359852b7879e885503 | [
"Clc1ccc(C2(c3ccccc3)CCCN2)cc1",
"O=C(c1ccc(OCc2ccccc2)cc1)N1CCN2C(=O)c3ccccc3C12c1ccccc1",
"O=C1c2ccccc2C2(c3ccccc3)N(Cc3ccc(F)cc3)CCN12",
"O=C(c1ccc(F)c(F)c1)N1CCN2C(=O)c3ccccc3C12c1ccc(F)cc1",
"O=C(c1ccc(C(F)(F)F)cc1)N1CCN2C(=O)c3ccccc3C12c1ccc(F)cc1",
"O=C(c1ccncc1)N1CCN2C(=O)c3ccccc3C12c1ccccc1",
"... | [
"19ca6f9b09208334c19944886e962375fab0d598cd2e7d3a5caa67f7588e8522",
"baa4676a4be36a64bc925e05a619a46e48df839fbaed403d9a71cdc59f8046c3",
"17897e0ad99ad41974f036410c93dbfcfe2d723023eadb225fdee9cd80e683ca",
"93d5c4173f0ccce7195aa4fe9965fc3a5e67d5253e5763f9b5ac6da06ae762b6",
"0a94dd330f933501ba6d5029ff8c1397e75... | 1 |
pubchem:743025 | Cc1ccc(C23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(SC(F)(F)F)cc2)cc1 | fdc79d77d3c5e1361c0844413c5a0b6e57f82c3ad6ab6c359852b7879e885503 | [
"O=C(c1ccco1)N1CCN2C(=O)c3ccccc3C12c1ccccc1",
"O=C(c1ccc(F)cc1Cl)N1CCN2C(=O)c3ccccc3C12c1ccccc1",
"O=C(Nc1ccc(Cl)cc1)N1CCCN2C(=O)c3ccccc3C12c1ccccc1",
"O=C(Nc1cccc(C(F)(F)F)c1)N1CCN2C(=O)c3ccccc3C12c1ccccc1",
"O=C1c2ccccc2C2(c3ccccc3)N1CCN2C(=O)C1CC1",
"O=C(c1ccccc1)N1CCCN2C(=O)c3ccccc3C12c1ccc(Cl)cc1",
... | [
"49806014bd9cd522dadecb4c4d5cdbae87bf46cce403236d8ee673eda661ec10",
"21ccbacbc12a47c2b93e7e932b7c026245998a2a7237ac33174194469c253ddc",
"15bdc6b25917bc9c162c3548bb19216de72df2167010e5ad5a9637f4cc1d2163",
"a142d3cdffe99539c7da77292aa0010c7b5c221b073e692c9729e42bb291afd5",
"aba42b68e11db836765481d8853699a1bfd... | 1 |
pubchem:743025 | O=C(c1ccc(SC(F)(F)F)cc1)N1CCN2C(=O)c3ccccc3C12c1ccc(Cl)cc1 | c0666193cc1698bd273959ff84a74339e8efd07d7403b208627b64c96fc010d5 | [
"O=C(c1ccco1)N1CCN2C(=O)c3ccccc3C12c1ccccc1",
"O=C(c1ccc(F)cc1Cl)N1CCN2C(=O)c3ccccc3C12c1ccccc1",
"O=C(Nc1ccc(Cl)cc1)N1CCCN2C(=O)c3ccccc3C12c1ccccc1",
"O=C(Nc1cccc(C(F)(F)F)c1)N1CCN2C(=O)c3ccccc3C12c1ccccc1",
"O=C1c2ccccc2C2(c3ccccc3)N1CCN2C(=O)C1CC1",
"O=C(c1ccccc1)N1CCCN2C(=O)c3ccccc3C12c1ccc(Cl)cc1",
... | [
"49806014bd9cd522dadecb4c4d5cdbae87bf46cce403236d8ee673eda661ec10",
"21ccbacbc12a47c2b93e7e932b7c026245998a2a7237ac33174194469c253ddc",
"15bdc6b25917bc9c162c3548bb19216de72df2167010e5ad5a9637f4cc1d2163",
"a142d3cdffe99539c7da77292aa0010c7b5c221b073e692c9729e42bb291afd5",
"aba42b68e11db836765481d8853699a1bfd... | 1 |
pubchem:743025 | O=C(c1ccc(SC(F)(F)F)cc1)N1CCN2C(=O)c3ccccc3C12c1ccc(Cl)cc1 | c0666193cc1698bd273959ff84a74339e8efd07d7403b208627b64c96fc010d5 | [
"Cc1ccc(C(=O)N2CCN3C(=O)c4ncccc4C23c2ccccc2)cc1",
"O=C(c1cccc(F)c1)N1CCN2C(=O)c3ccccc3C12c1ccccc1",
"O=C(c1ccc(Cl)cc1)N1CCN2C(=O)c3ccccc3C12c1ccccc1",
"O=C(c1ccncc1)N1CCN2C(=O)c3ccccc3C12c1ccc(Cl)cc1",
"CCOc1ccc(C(=O)N2CCN3C(=O)c4ccccc4C23c2ccccc2)cc1",
"COc1ccc(C23c4ccccc4C(=O)N2CCN3C(=O)c2cccc(C)c2)cc1"... | [
"4ec462d78305fec277a7d27966be255886cef03906e879f32edc9f625311bbc5",
"5b5c806c3056aa83ba6a918fc717f235676618061f8a5d2dfbaa3910e5d2c7d4",
"bab9b0667f7cbb9589b1af6d790e591f3b22977286df224ff3909c54d747f438",
"68cf2be87dd62ac69a639a43f6297bee8673a890b01ea3204764137db8998f7c",
"120d428ffc55a575404553699ae61f51550... | 1 |
pubchem:743025 | O=C(c1ccc2c(c1)OCO2)N1CCN2C(=O)c3ccccc3C12c1ccc(Cl)cc1 | e0c3c7c8d64a9496858db0af6f75d3f1c6abf0c87650504401291ed21022bc14 | [
"Cc1ccc(C(=O)N2CCN3C(=O)c4ncccc4C23c2ccccc2)cc1",
"O=C(c1cccc(F)c1)N1CCN2C(=O)c3ccccc3C12c1ccccc1",
"O=C(c1ccc(Cl)cc1)N1CCN2C(=O)c3ccccc3C12c1ccccc1",
"O=C(c1ccncc1)N1CCN2C(=O)c3ccccc3C12c1ccc(Cl)cc1",
"CCOc1ccc(C(=O)N2CCN3C(=O)c4ccccc4C23c2ccccc2)cc1",
"COc1ccc(C23c4ccccc4C(=O)N2CCN3C(=O)c2cccc(C)c2)cc1"... | [
"4ec462d78305fec277a7d27966be255886cef03906e879f32edc9f625311bbc5",
"5b5c806c3056aa83ba6a918fc717f235676618061f8a5d2dfbaa3910e5d2c7d4",
"bab9b0667f7cbb9589b1af6d790e591f3b22977286df224ff3909c54d747f438",
"68cf2be87dd62ac69a639a43f6297bee8673a890b01ea3204764137db8998f7c",
"120d428ffc55a575404553699ae61f51550... | 1 |
pubchem:743025 | O=C(c1ccc2c(c1)OCO2)N1CCN2C(=O)c3ccccc3C12c1ccc(Cl)cc1 | e0c3c7c8d64a9496858db0af6f75d3f1c6abf0c87650504401291ed21022bc14 | [
"O=C(c1ccc(Oc2ccccc2)cc1)N1CCN2C(=O)c3ccccc3C12c1ccccc1",
"O=C1c2ccccc2C2(c3ccccc3)N1CCN2C(=S)Nc1cccc(Cl)c1",
"CN(C)c1ccc(C(=O)N2CCN3C(=O)c4ccccc4C23c2ccccc2)cc1",
"COc1ccc(C23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(F)cc2)cc1",
"O=C1c2ccccc2C2(c3ccc(F)cc3)NCCN12",
"O=C(c1ccc(C(=O)C(F)(F)F)cc1)N1CCN2C(=O)c3ccccc3C12... | [
"048b701d3530f6226405496ef9d76fad10045230c4c85fdcb8faccb86dcd654a",
"66373d98017ab0df82636e81ac74b338be70547449f8873d1aa306ca327e2a2b",
"8a8536fe5d4a16798317e55ca2cd70346172c9827bcec3b7dfb875deb7c38764",
"ba7c37f5f8ce88502083343a59fed0b32eda2208d7a5d35e1ca2285cad94d599",
"5b39af5db498ac97b16b8ccc3335ac5ffba... | 1 |
pubchem:743025 | O=C(c1ccc(SC(F)(F)F)cc1)N1CCN2C(=O)c3ccccc3C12c1ccc(F)cc1 | 660f74f445271c3c87cfdac9650c190a92bf968d030a83ed810fac9f0d93c80c | [
"O=C(c1ccc(Oc2ccccc2)cc1)N1CCN2C(=O)c3ccccc3C12c1ccccc1",
"O=C1c2ccccc2C2(c3ccccc3)N1CCN2C(=S)Nc1cccc(Cl)c1",
"CN(C)c1ccc(C(=O)N2CCN3C(=O)c4ccccc4C23c2ccccc2)cc1",
"COc1ccc(C23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(F)cc2)cc1",
"O=C1c2ccccc2C2(c3ccc(F)cc3)NCCN12",
"O=C(c1ccc(C(=O)C(F)(F)F)cc1)N1CCN2C(=O)c3ccccc3C12... | [
"048b701d3530f6226405496ef9d76fad10045230c4c85fdcb8faccb86dcd654a",
"66373d98017ab0df82636e81ac74b338be70547449f8873d1aa306ca327e2a2b",
"8a8536fe5d4a16798317e55ca2cd70346172c9827bcec3b7dfb875deb7c38764",
"ba7c37f5f8ce88502083343a59fed0b32eda2208d7a5d35e1ca2285cad94d599",
"5b39af5db498ac97b16b8ccc3335ac5ffba... | 1 |
pubchem:743025 | O=C(c1ccc(SC(F)(F)F)cc1)N1CCN2C(=O)c3ccccc3C12c1ccc(F)cc1 | 660f74f445271c3c87cfdac9650c190a92bf968d030a83ed810fac9f0d93c80c | [
"CSc1cccc(NC(=S)N2CCN3C(=O)c4ccccc4C32c2ccccc2)c1",
"COc1ccc(C23NCCN2C(=O)c2ccccc23)cc1",
"O=C(c1ccc(F)c(F)c1)N1CCN2C(=O)c3ccccc3C12c1ccc(O)cc1",
"Cc1ccc(C23NCCN2C(=O)c2ccccc23)cc1",
"CSc1ccc(C(=O)N2CCN3C(=O)c4ccccc4C23c2ccccc2)cc1",
"O=C1c2ncccc2C2(c3ccccc3)NCCN12",
"CS(=O)(=O)c1ccc(C23c4ccccc4C(=O)N2C... | [
"feb38b5d80e00a2d793c9266bb1eee13052352c0a17d046b4277da9f347f4fc9",
"fac1e64bb1d001ea635a3646fee5492a2bd9a1470e0db0559802ff146f8f5368",
"eeb3446fb8b63c8edac181cb0728580125bbe6a0d2bd1831a733509cb2a2931b",
"f1b2f555dea37d0fafb7da61e67fc00e26d6fd5c983ad8b2354c45744e0d2d74",
"869b03318b42727178ca936373e4a8a814c... | 1 |
pubchem:743025 | CSc1ccc(C23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(F)c(F)c2)cc1 | 987f69b43b6b65abbe179c98db465be3f7662b010bf4930b03399fc3e1b855af | [
"CSc1cccc(NC(=S)N2CCN3C(=O)c4ccccc4C32c2ccccc2)c1",
"COc1ccc(C23NCCN2C(=O)c2ccccc23)cc1",
"O=C(c1ccc(F)c(F)c1)N1CCN2C(=O)c3ccccc3C12c1ccc(O)cc1",
"Cc1ccc(C23NCCN2C(=O)c2ccccc23)cc1",
"CSc1ccc(C(=O)N2CCN3C(=O)c4ccccc4C23c2ccccc2)cc1",
"O=C1c2ncccc2C2(c3ccccc3)NCCN12",
"CS(=O)(=O)c1ccc(C23c4ccccc4C(=O)N2C... | [
"feb38b5d80e00a2d793c9266bb1eee13052352c0a17d046b4277da9f347f4fc9",
"fac1e64bb1d001ea635a3646fee5492a2bd9a1470e0db0559802ff146f8f5368",
"eeb3446fb8b63c8edac181cb0728580125bbe6a0d2bd1831a733509cb2a2931b",
"f1b2f555dea37d0fafb7da61e67fc00e26d6fd5c983ad8b2354c45744e0d2d74",
"869b03318b42727178ca936373e4a8a814c... | 1 |
pubchem:743025 | CSc1ccc(C23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(F)c(F)c2)cc1 | 987f69b43b6b65abbe179c98db465be3f7662b010bf4930b03399fc3e1b855af | [
"COc1ccc(C(=O)N2CCN3C(=O)c4ccccc4C23c2ccccc2)cc1",
"CN(C(=O)c1ccccc1)C(c1ccccc1)c1ccccc1",
"CCCCCC(=O)N1CCN2C(=O)c3ccccc3C12c1ccccc1",
"Cc1cccc(C(=O)N2CCN3C(=O)c4ncccc4C23c2ccccc2)c1",
"O=C(Nc1ccc(F)cc1F)N1CCN2C(=O)c3ccccc3C12c1ccc(Cl)cc1",
"Cc1ccccc1C(=O)N(C)C(c1ccccc1)c1ccccc1",
"O=C(c1ccc(C(F)(F)F)cc... | [
"4d38dda4a204097282b1df28399ff7f804e44f4d04a9b98bfe3320cc4000772c",
"72dc2fcfedd7c22bf10846c0c7bbcbb653ee468ca59c959a7b847bfb3ed976b6",
"357e3453edbe44e20a965d51d4f566a66c677703525090a0201426b36d3d98f1",
"ee881f84b96f5fc447b58c5d74dc9adff86f459e7520852ef7dcb1a599a5a13d",
"9810694a3dd674d8e3ab5ea398b63767c53... | 1 |
pubchem:743025 | O=C(c1ccc(F)c(F)c1)N1CCN2C(=O)c3ccccc3C12c1ccccc1 | 8a276f42de3ef3d42df7b013b9c2657d42f0d849db2709df1f9090b75e11489d | [
"COc1ccc(C(=O)N2CCN3C(=O)c4ccccc4C23c2ccccc2)cc1",
"CN(C(=O)c1ccccc1)C(c1ccccc1)c1ccccc1",
"CCCCCC(=O)N1CCN2C(=O)c3ccccc3C12c1ccccc1",
"Cc1cccc(C(=O)N2CCN3C(=O)c4ncccc4C23c2ccccc2)c1",
"O=C(Nc1ccc(F)cc1F)N1CCN2C(=O)c3ccccc3C12c1ccc(Cl)cc1",
"Cc1ccccc1C(=O)N(C)C(c1ccccc1)c1ccccc1",
"O=C(c1ccc(C(F)(F)F)cc... | [
"4d38dda4a204097282b1df28399ff7f804e44f4d04a9b98bfe3320cc4000772c",
"72dc2fcfedd7c22bf10846c0c7bbcbb653ee468ca59c959a7b847bfb3ed976b6",
"357e3453edbe44e20a965d51d4f566a66c677703525090a0201426b36d3d98f1",
"ee881f84b96f5fc447b58c5d74dc9adff86f459e7520852ef7dcb1a599a5a13d",
"9810694a3dd674d8e3ab5ea398b63767c53... | 1 |
pubchem:743025 | O=C(c1ccc(F)c(F)c1)N1CCN2C(=O)c3ccccc3C12c1ccccc1 | 8a276f42de3ef3d42df7b013b9c2657d42f0d849db2709df1f9090b75e11489d | [
"O=C(c1ccccn1)N1CCN2C(=O)c3ccccc3C12c1ccc(Cl)cc1",
"O=C1c2ccccc2C2(c3ccccc3)N1CCN2C(=O)c1c(F)cccc1F",
"O=C(c1ccc(-c2ccccc2)cc1)N1CCN2C(=O)c3ccccc3C12c1ccccc1",
"O=C(c1ccc(F)cc1)N1CCN2C(=O)c3ncccc3C12c1ccccc1",
"O=C(Nc1ccc(Cl)cc1)N1CCN2C(=O)c3ccccc3C12c1ccccc1",
"CCCN1C(=O)c2ccccc2C1c1ccccc1",
"O=C1c2ccc... | [
"205adcadb27e06bfe90a5b275ebf3aba53a7f3140574867d00c3ad96a1740acb",
"f47378f69d3f11a4752619e08d1074d5c099a7b6e6607adea11a5a6ca36f41d9",
"f1f18b2c1e71cd9a94a4f946071f2a10b9c80f4ce1cd9fc84d9a336ba1dc2011",
"03748449cf463a89bd5356c626d4082e35fc52f75069dc04892e56ffeff08bed",
"ef18e0992faa6b5cef52c7a21e686983021... | 1 |
pubchem:743025 | Cc1ccc(C23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(F)cc2)cc1 | c5e3a941e15037cbff8e0757fb398efb8999508077260b9eb463fd5b1a2d4fc5 | [
"O=C(c1ccccn1)N1CCN2C(=O)c3ccccc3C12c1ccc(Cl)cc1",
"O=C1c2ccccc2C2(c3ccccc3)N1CCN2C(=O)c1c(F)cccc1F",
"O=C(c1ccc(-c2ccccc2)cc1)N1CCN2C(=O)c3ccccc3C12c1ccccc1",
"O=C(c1ccc(F)cc1)N1CCN2C(=O)c3ncccc3C12c1ccccc1",
"O=C(Nc1ccc(Cl)cc1)N1CCN2C(=O)c3ccccc3C12c1ccccc1",
"CCCN1C(=O)c2ccccc2C1c1ccccc1",
"O=C1c2ccc... | [
"205adcadb27e06bfe90a5b275ebf3aba53a7f3140574867d00c3ad96a1740acb",
"f47378f69d3f11a4752619e08d1074d5c099a7b6e6607adea11a5a6ca36f41d9",
"f1f18b2c1e71cd9a94a4f946071f2a10b9c80f4ce1cd9fc84d9a336ba1dc2011",
"03748449cf463a89bd5356c626d4082e35fc52f75069dc04892e56ffeff08bed",
"ef18e0992faa6b5cef52c7a21e686983021... | 1 |
pubchem:743025 | Cc1ccc(C23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(F)cc2)cc1 | c5e3a941e15037cbff8e0757fb398efb8999508077260b9eb463fd5b1a2d4fc5 | [
"COc1ccc(C(=O)N2CCN3C(=O)c4ccccc4C23c2ccc(Cl)cc2)cc1F",
"COc1ccc(C23c4ccccc4C(=O)N2CCN3C(=O)c2ccccn2)cc1",
"O=C1c2ccccc2C2(c3ccc(Cl)cc3)NCCCN12",
"O=C(c1ccc(F)cc1)N1CCN2C(=O)c3ccccc3C12c1ccc(F)cc1",
"O=C(c1ccccc1)c1ccccc1C(=O)N1CCN(C(=O)c2ccccc2)CC1",
"O=C(c1cc(F)cc(F)c1)N1CCN2C(=O)c3ncccc3C12c1ccccc1",
... | [
"9efeb81a5b41a504bd018f7ff29bd3ea4764c5c4285d29865e8e4b6e2c201d7e",
"da39f162770c9cfca5479d7c3ae51096e1151db4c8aba5396f0f85c8f006c5dc",
"820dcb63787ee1421150c367a2b428e14909ab52ebb308a6130e5a53e8648c89",
"f5915b262a63e18f772690bc6493250a34be8ecc9f16e1309d76daa7ab5d5099",
"10ae300574edfa5c60cb61d86a100735ddd... | 1 |
pubchem:743025 | CC(C)Oc1ccc(C(=O)N2CCN3C(=O)c4ccccc4C23c2ccc(Cl)cc2)cc1 | b7db0780aeed0217aca81812dfa5d312c3583be13407bf08fcb7db63c1026c87 | [
"COc1ccc(C(=O)N2CCN3C(=O)c4ccccc4C23c2ccc(Cl)cc2)cc1F",
"COc1ccc(C23c4ccccc4C(=O)N2CCN3C(=O)c2ccccn2)cc1",
"O=C1c2ccccc2C2(c3ccc(Cl)cc3)NCCCN12",
"O=C(c1ccc(F)cc1)N1CCN2C(=O)c3ccccc3C12c1ccc(F)cc1",
"O=C(c1ccccc1)c1ccccc1C(=O)N1CCN(C(=O)c2ccccc2)CC1",
"O=C(c1cc(F)cc(F)c1)N1CCN2C(=O)c3ncccc3C12c1ccccc1",
... | [
"9efeb81a5b41a504bd018f7ff29bd3ea4764c5c4285d29865e8e4b6e2c201d7e",
"da39f162770c9cfca5479d7c3ae51096e1151db4c8aba5396f0f85c8f006c5dc",
"820dcb63787ee1421150c367a2b428e14909ab52ebb308a6130e5a53e8648c89",
"f5915b262a63e18f772690bc6493250a34be8ecc9f16e1309d76daa7ab5d5099",
"10ae300574edfa5c60cb61d86a100735ddd... | 1 |
pubchem:743025 | CC(C)Oc1ccc(C(=O)N2CCN3C(=O)c4ccccc4C23c2ccc(Cl)cc2)cc1 | b7db0780aeed0217aca81812dfa5d312c3583be13407bf08fcb7db63c1026c87 | [
"CC(C)(C)NC(=O)N1CCN2C(=O)c3ccccc3C12c1ccccc1",
"O=C(c1cc(F)cc(F)c1)N1CCN2C(=O)c3ccccc3C12c1ccc(F)cc1",
"O=C(c1ccc2c(c1)CCO2)N1CCN2C(=O)c3ccccc3C12c1ccc(Cl)cc1",
"COc1ccccc1NC(=O)N1CCN2C(=O)c3ccccc3C12c1ccccc1",
"O=C(c1ccc(SC(F)(F)F)cc1)N1CCCN2C(=O)c3ccccc3C12c1ccc(Cl)cc1",
"O=C(c1ccc(F)cc1)N1CCN2C(=O)c3c... | [
"16b94259177ee906295ce01840ff95d9e25a5b6412510ec64c698f60c283217a",
"0ea2392fa97718bc3de2e42315cff4ec72936c2c94b3da967e1901a9966959da",
"27295f01aead37b60472ab50fa5ba0668068f41cb9c98dc2d2004e57cef18e81",
"b628b3a6bd7842940a46a313e80933b23f01f4dab58e5e7c99ce0c091a464e96",
"5c89ac3fa8510a51c2b412b61c52456bbd4... | 1 |
pubchem:743025 | Cc1ccc(C(=O)N2CCN3C(=O)c4ccccc4C23c2ccc(Cl)cc2)cc1 | 0bacdc81705cf51655f27c75b1972909ef6f63c82015cc1b13067ec807f47396 | [
"CC(C)(C)NC(=O)N1CCN2C(=O)c3ccccc3C12c1ccccc1",
"O=C(c1cc(F)cc(F)c1)N1CCN2C(=O)c3ccccc3C12c1ccc(F)cc1",
"O=C(c1ccc2c(c1)CCO2)N1CCN2C(=O)c3ccccc3C12c1ccc(Cl)cc1",
"COc1ccccc1NC(=O)N1CCN2C(=O)c3ccccc3C12c1ccccc1",
"O=C(c1ccc(SC(F)(F)F)cc1)N1CCCN2C(=O)c3ccccc3C12c1ccc(Cl)cc1",
"O=C(c1ccc(F)cc1)N1CCN2C(=O)c3c... | [
"16b94259177ee906295ce01840ff95d9e25a5b6412510ec64c698f60c283217a",
"0ea2392fa97718bc3de2e42315cff4ec72936c2c94b3da967e1901a9966959da",
"27295f01aead37b60472ab50fa5ba0668068f41cb9c98dc2d2004e57cef18e81",
"b628b3a6bd7842940a46a313e80933b23f01f4dab58e5e7c99ce0c091a464e96",
"5c89ac3fa8510a51c2b412b61c52456bbd4... | 1 |
pubchem:743025 | Cc1ccc(C(=O)N2CCN3C(=O)c4ccccc4C23c2ccc(Cl)cc2)cc1 | 0bacdc81705cf51655f27c75b1972909ef6f63c82015cc1b13067ec807f47396 | [
"O=C(c1cccs1)N1CCN2C(=O)c3ccccc3C12c1ccccc1",
"CC(C)(C)NC(=O)N1CCCN2C(=O)c3ccccc3C12c1ccccc1",
"O=C(c1cccc(C(F)(F)F)c1)N1CCN2C(=O)c3ncccc3C12c1ccccc1",
"N#CC1(c2ccccc2)CCCN1C(=O)c1ccccc1",
"O=C(c1ccc(F)c(F)c1)N1CCN2C(=O)c3ncccc3C12c1ccccc1",
"O=C(Nc1cccc(Cl)c1)N1CCN2C(=O)c3ccccc3C12c1ccccc1",
"CN(C)c1cc... | [
"dca5c74d50d794b5969572378dd776d466e927f51e6d73b22a748e2b1adb2fa3",
"df8e9dc6cdb968e3a6000437e90cd0b39ee973bec999bc70becaf966969e5f10",
"dab1344ebaeb25ac2053f1745818796d4ec85fcaaf1b07b1123e0041de57f952",
"e0b6656e1f4f7f75a7eabcfc3eec91bebbfd1a35e121a68bd9a086b6b273fb7d",
"7a6e9016f7c47e0a0c72442f5e482c28324... | 1 |
pubchem:743025 | COc1cccc(C(=O)N2CCN3C(=O)c4ccccc4C23c2ccc(Cl)cc2)c1 | 4261c2bf9c10f4bedbbb23cf16b10caec1ad417d8cc2687f3f9e55a418993060 | [
"O=C(c1cccs1)N1CCN2C(=O)c3ccccc3C12c1ccccc1",
"CC(C)(C)NC(=O)N1CCCN2C(=O)c3ccccc3C12c1ccccc1",
"O=C(c1cccc(C(F)(F)F)c1)N1CCN2C(=O)c3ncccc3C12c1ccccc1",
"N#CC1(c2ccccc2)CCCN1C(=O)c1ccccc1",
"O=C(c1ccc(F)c(F)c1)N1CCN2C(=O)c3ncccc3C12c1ccccc1",
"O=C(Nc1cccc(Cl)c1)N1CCN2C(=O)c3ccccc3C12c1ccccc1",
"CN(C)c1cc... | [
"dca5c74d50d794b5969572378dd776d466e927f51e6d73b22a748e2b1adb2fa3",
"df8e9dc6cdb968e3a6000437e90cd0b39ee973bec999bc70becaf966969e5f10",
"dab1344ebaeb25ac2053f1745818796d4ec85fcaaf1b07b1123e0041de57f952",
"e0b6656e1f4f7f75a7eabcfc3eec91bebbfd1a35e121a68bd9a086b6b273fb7d",
"7a6e9016f7c47e0a0c72442f5e482c28324... | 1 |
pubchem:743025 | COc1cccc(C(=O)N2CCN3C(=O)c4ccccc4C23c2ccc(Cl)cc2)c1 | 4261c2bf9c10f4bedbbb23cf16b10caec1ad417d8cc2687f3f9e55a418993060 | [
"C=CCN1C[C@H](C)N2C(=O)c3ccccc3[C@@]12c1ccc(Cl)cc1",
"O=C(c1ccc(F)cc1)N1CCCN2C(=O)c3ccccc3C12c1ccc(Cl)cc1",
"O=C(Nc1ccc(F)cc1)N1CCN2C(=O)c3ccccc3C12c1ccccc1",
"Cc1ccc(C(=O)N2CCN3C(=O)c4ccccc4C23c2ccc(F)cc2)cc1",
"COc1ccc(C23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(C)cc2)cc1",
"Cc1cccc(C(=O)N2CCCN3C(=O)c4ccccc4C23c2c... | [
"d3fa8400276bbeb132cf1e1b3dc70e6eff6d3daf70d6b4051a1007ed406adf79",
"a2975a54e7e8377a91899f5c9e5d33f97627d1ad62007e2bb3e7a9df0af08909",
"b56cf17e2ddb0d91a08f4a70ee9a0efee142e15d1fb0b0a50b16d4738fa067aa",
"7f65f083d6f515cdb29087616e3782a362cf7d41421f15c726e85edcfeb824d1",
"62968c338fcf5869ab6e582d330e2c848b4... | 1 |
pubchem:743033 | C[C@@H]1O[C@@H](O[C@@H]2C=C3CC[C@@H]4[C@H](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 | 5c26f9cdcaa210c806372e8befe94280dc53c1a164968fb11bdb15d667a508c9 | [
"CCCOC(=O)c1ccccc1O",
"O=C1c2cccc(O)c2C(=O)c2c(O)cc(CO)cc21",
"COc1ccc(Nc2ccccc2)c(C)c1",
"N#CCNCC#N",
"O=C(c1ccccc1)c1ccc(O)cc1",
"N=C(N)NC(=O)c1nc(Cl)c(N)nc1N",
"Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1"
] | [
"1c306d2a10110ad13bfcf043c67f3c015c642c0dda64106ad550fbdc398f25b8",
"efbf2a0765f356e56e5872d9fec2c906a04f350d10674d5a25cf709c33086dd6",
"5a8e0694b8f904a68eb6de544fa2437ab894737fab875c973da943d50dccfd3f",
"84a5651ee95c9492984489e1089045b856cc6ffc65bc0614fc7a1e4611be19e6",
"f4fc0bb29e3c96fa322a582a38564996d8d... | 1.358137 |
pubchem:743033 | C[C@@H]1O[C@@H](O[C@@H]2C=C3CC[C@@H]4[C@H](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 | 5c26f9cdcaa210c806372e8befe94280dc53c1a164968fb11bdb15d667a508c9 | [
"CC1=C2N=C(C=C3N=C(C(C)=C4NC(C(CC(N)=O)C4(C)CCC(=O)NCC(C)OP(=O)(O)O[C@H]4[C@@H](O)[C@@H](n5cnc6cc(C)c(C)cc65)O[C@@H]4CO)C4(C)N=C1C(CCC(N)=O)C4(C)CC(N)=O)C(CCC(N)=O)C3(C)C)C(CCC(N)=O)C2(C)CC(N)=O",
"CN1CCCC(=C(c2cccs2)c2cccs2)C1",
"Cc1nc(NS(=O)(=O)c2ccc(N)cc2)nc(C)c1Br",
"CC#CCC(C)[C@H](O)/C=C/[C@@H]1[C@H]2C/C... | [
"541337e77d0a67c3db1a65b952ed87c2ae44886eb9ed0fcfab157fe922f069c5",
"cc2d8ebb59d13f50407cf5714034be73557cdc8ee0f00637510625e617c5a736",
"3c07282d64d1633bb6b4593e6428f6d75411869ca47fe95429e7de3529fdd4e2",
"c0bd426ba66658d2bc4e55bfdab1263e2049cedb258e2ad51a67edaa682ac3c7",
"23794d91c53ae875c8e247d72561e35d9d0... | 1.358137 |
pubchem:743033 | CC(C)C[C@H](NC(=O)C(Cc1ccccc1)NC(=O)c1cnccn1)B(O)O | 7b6d5e5f115a28897fbac795eb7072615b95291c4ce33a93a894329b6be55e45 | [
"CC1=C2N=C(C=C3N=C(C(C)=C4NC(C(CC(N)=O)C4(C)CCC(=O)NCC(C)OP(=O)(O)O[C@H]4[C@@H](O)[C@@H](n5cnc6cc(C)c(C)cc65)O[C@@H]4CO)C4(C)N=C1C(CCC(N)=O)C4(C)CC(N)=O)C(CCC(N)=O)C3(C)C)C(CCC(N)=O)C2(C)CC(N)=O",
"CN1CCCC(=C(c2cccs2)c2cccs2)C1",
"Cc1nc(NS(=O)(=O)c2ccc(N)cc2)nc(C)c1Br",
"CC#CCC(C)[C@H](O)/C=C/[C@@H]1[C@H]2C/C... | [
"541337e77d0a67c3db1a65b952ed87c2ae44886eb9ed0fcfab157fe922f069c5",
"cc2d8ebb59d13f50407cf5714034be73557cdc8ee0f00637510625e617c5a736",
"3c07282d64d1633bb6b4593e6428f6d75411869ca47fe95429e7de3529fdd4e2",
"c0bd426ba66658d2bc4e55bfdab1263e2049cedb258e2ad51a67edaa682ac3c7",
"23794d91c53ae875c8e247d72561e35d9d0... | 1.353973 |
pubchem:743033 | CC(C)C[C@H](NC(=O)C(Cc1ccccc1)NC(=O)c1cnccn1)B(O)O | 7b6d5e5f115a28897fbac795eb7072615b95291c4ce33a93a894329b6be55e45 | [
"CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1",
"O=CCCl",
"COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2",
"CCc1ccc(S(=O)(=O)O)cc1",
"CC1(C)Cc2cccc(O)c2O1",
"CCCc1cc(=O)[nH]c(=S)[nH]1",
"Cc1ccc(/C(=C\\CN2CCCC2)c2ccccn2)cc1"
] | [
"2f765c330521684589cc74ed27fe80e842fd8ff0a0fd92ff8fe2a39ad52ae4e7",
"5b9f7ba77439fe819215519566522ee8ed451bbc27ecfc4dd5b2512964488953",
"ebda873e14be85b4c6c5944e95e8bc6fd8d7cbc1a294087c46559ecb0befc9b0",
"818423023cd15fce9addcae62d81fdc28820e0069e58c06395af81fd61da6aeb",
"caa1e49477bd1c3956383aff21af134b361... | 1.353973 |
pubchem:743033 | COc1ccc(C(=O)N2CCCC2=O)cc1 | f35c66ae7c876ee6f1674df43206369bfc744dce32e35155877a4a49239948d1 | [
"CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1",
"O=CCCl",
"COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2",
"CCc1ccc(S(=O)(=O)O)cc1",
"CC1(C)Cc2cccc(O)c2O1",
"CCCc1cc(=O)[nH]c(=S)[nH]1",
"Cc1ccc(/C(=C\\CN2CCCC2)c2ccccn2)cc1"
] | [
"2f765c330521684589cc74ed27fe80e842fd8ff0a0fd92ff8fe2a39ad52ae4e7",
"5b9f7ba77439fe819215519566522ee8ed451bbc27ecfc4dd5b2512964488953",
"ebda873e14be85b4c6c5944e95e8bc6fd8d7cbc1a294087c46559ecb0befc9b0",
"818423023cd15fce9addcae62d81fdc28820e0069e58c06395af81fd61da6aeb",
"caa1e49477bd1c3956383aff21af134b361... | 1.352353 |
pubchem:743033 | COc1ccc(C(=O)N2CCCC2=O)cc1 | f35c66ae7c876ee6f1674df43206369bfc744dce32e35155877a4a49239948d1 | [
"COC(=O)/C=C(\\C)OP(=O)(OC)OC",
"S=c1[nH]c(=S)[nH]c(=S)[nH]1",
"COC1=CC(=O)O[C@@H](/C=C/c2ccccc2)C1",
"Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1",
"O=C(O)CC(C(=O)O)C(CC(=O)O)C(=O)O",
"S=C(S)NCCNC(=S)S",
"Nc1cc(S(=O)(=O)O)ccc1O"
] | [
"04e5b05f05c8a6d31eb0c5ef74b631dac8658b842b3ffa744dba60cb0f48f941",
"68f96c98d2ddd7b6d959bb4d0206c96d765d952bd88e50dfa79acdd1ea841b9a",
"56d168285e6417aee7569f8d00fbd1db165e6de3b404cd1ebc99a09a5909a677",
"ab729505b74c0db8fbbd5f44509e86ccfd2e13ed1226d4876fd696eeea91bfc2",
"50f03e9c95721309d5196fc5274a78d0336... | 1.352353 |
pubchem:743033 | C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O | 927d586e7c04158f9a63aa9ee0ad00169ab043746b776c94815a7f3179e30bbc | [
"COC(=O)/C=C(\\C)OP(=O)(OC)OC",
"S=c1[nH]c(=S)[nH]c(=S)[nH]1",
"COC1=CC(=O)O[C@@H](/C=C/c2ccccc2)C1",
"Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1",
"O=C(O)CC(C(=O)O)C(CC(=O)O)C(=O)O",
"S=C(S)NCCNC(=S)S",
"Nc1cc(S(=O)(=O)O)ccc1O"
] | [
"04e5b05f05c8a6d31eb0c5ef74b631dac8658b842b3ffa744dba60cb0f48f941",
"68f96c98d2ddd7b6d959bb4d0206c96d765d952bd88e50dfa79acdd1ea841b9a",
"56d168285e6417aee7569f8d00fbd1db165e6de3b404cd1ebc99a09a5909a677",
"ab729505b74c0db8fbbd5f44509e86ccfd2e13ed1226d4876fd696eeea91bfc2",
"50f03e9c95721309d5196fc5274a78d0336... | 1.347727 |
pubchem:743033 | C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O | 927d586e7c04158f9a63aa9ee0ad00169ab043746b776c94815a7f3179e30bbc | [
"O=Cc1ccc(CO)o1",
"CN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I",
"CC(C)=CCC/C(C)=C/C=O",
"CCn1cc[n+](C)c1",
"Nc1ccccc1-c1ccccc1",
"C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C",
"C[Hg]Cl"
] | [
"96226ba065521a24fc6f4f9f93cfd579afe2560e74fc3d04bcc699df1be1192c",
"fec2b922e8839ee4ee73aa4a91b4e1a9baa6deece97dfcbac38bd8455dc56e75",
"2da89208d327328b3cccec272db716283bbc704d01872fc0a65e43d2a7211e9b",
"cab4c838e652d9a17056b591a5d987574508fa6ba4e1093bb266be519dd8a2b3",
"ee277cabea2cd7dd5c4030a0c632e00960c... | 1.347727 |
pubchem:743033 | On1ccccc1=S | 10f959b19321a10e02951f3980d5cd049a9104c061145bb0f57924d6db2b6a6c | [
"O=Cc1ccc(CO)o1",
"CN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I",
"CC(C)=CCC/C(C)=C/C=O",
"CCn1cc[n+](C)c1",
"Nc1ccccc1-c1ccccc1",
"C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C",
"C[Hg]Cl"
] | [
"96226ba065521a24fc6f4f9f93cfd579afe2560e74fc3d04bcc699df1be1192c",
"fec2b922e8839ee4ee73aa4a91b4e1a9baa6deece97dfcbac38bd8455dc56e75",
"2da89208d327328b3cccec272db716283bbc704d01872fc0a65e43d2a7211e9b",
"cab4c838e652d9a17056b591a5d987574508fa6ba4e1093bb266be519dd8a2b3",
"ee277cabea2cd7dd5c4030a0c632e00960c... | 1.347361 |
pubchem:743033 | On1ccccc1=S | 10f959b19321a10e02951f3980d5cd049a9104c061145bb0f57924d6db2b6a6c | [
"COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC",
"CN(C)CCOCCN(C)C",
"COc1cc(OC)nc(Oc2cccc(Oc3nc(OC)cc(OC)n3)c2C(=O)O)n1",
"C#C[C@]1(OC(=O)CCCCCC)CC[C@H]2[C@@H]3CC=C4CC(=O)CCC4[C@H]3CC[C@@]21C",
"CCOC(=O)CC(=O)c1cc(F)c(Cl)nc1Cl",
"O=CCCc1ccccc1",
"CCCC[n+]1ccccc1"
] | [
"97ff7cd2bef19819eb4075db4d2477cf2089b8e64938e970f43c921409302bba",
"10a91420e161f71e900df1c9108850d4ba3e568b96c434064848f6f83f884dfb",
"3f1825067f59b5dd368c8e7eead89e5befaa1bf34c06a14ed8e93f5a7d0a90f3",
"ca7ca72f5b3a4031ff6f79e1b76a56e5440bac49c8979e2c8695a670d55a45fe",
"3b9878ec6417cb4a8d157156369aa32c60c... | 1.347361 |
pubchem:743033 | C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O | 55034b9dfd025da9ba753f92a9c67764836dc7b117a8e8cb48cd54f08ec24a22 | [
"COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC",
"CN(C)CCOCCN(C)C",
"COc1cc(OC)nc(Oc2cccc(Oc3nc(OC)cc(OC)n3)c2C(=O)O)n1",
"C#C[C@]1(OC(=O)CCCCCC)CC[C@H]2[C@@H]3CC=C4CC(=O)CCC4[C@H]3CC[C@@]21C",
"CCOC(=O)CC(=O)c1cc(F)c(Cl)nc1Cl",
"O=CCCc1ccccc1",
"CCCC[n+]1ccccc1"
] | [
"97ff7cd2bef19819eb4075db4d2477cf2089b8e64938e970f43c921409302bba",
"10a91420e161f71e900df1c9108850d4ba3e568b96c434064848f6f83f884dfb",
"3f1825067f59b5dd368c8e7eead89e5befaa1bf34c06a14ed8e93f5a7d0a90f3",
"ca7ca72f5b3a4031ff6f79e1b76a56e5440bac49c8979e2c8695a670d55a45fe",
"3b9878ec6417cb4a8d157156369aa32c60c... | 1.343656 |
pubchem:743033 | C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O | 55034b9dfd025da9ba753f92a9c67764836dc7b117a8e8cb48cd54f08ec24a22 | [
"O=[N+]([O-])c1ccccc1C(F)(F)F",
"Oc1ccccc1-c1ccccc1",
"CCC(O)OCC(C)OC(O)CC",
"Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O",
"CCCCCCCCCCCCCC(=O)OC",
"C[N+]1(C)CCCCC1",
"CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O"
] | [
"b92238a0e57e585dcf2fbd72725b9fdf1665b23d034fb39f179c02abfa6bb72e",
"7b37e59d2eb1b43f6850dea1491c866d055a17ccf015d65852521bebe85d99a0",
"11a018309ce023b7f6cbc98c284568aae32788cd1fe2e6c397e16085c755b570",
"b3b5c2f67314c012095b5d8e9aa0f834e5a4b1b49ffb3855caa1b2bfab3e67ab",
"4c5fdc6c3711c8f624d7b4aa0312e79ed97... | 1.343656 |
pubchem:743033 | C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O | 53ce46e399eb4faf3b02e9ced2b3c2f04c53c8076c76ee22b976878b939e574d | [
"O=[N+]([O-])c1ccccc1C(F)(F)F",
"Oc1ccccc1-c1ccccc1",
"CCC(O)OCC(C)OC(O)CC",
"Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O",
"CCCCCCCCCCCCCC(=O)OC",
"C[N+]1(C)CCCCC1",
"CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O"
] | [
"b92238a0e57e585dcf2fbd72725b9fdf1665b23d034fb39f179c02abfa6bb72e",
"7b37e59d2eb1b43f6850dea1491c866d055a17ccf015d65852521bebe85d99a0",
"11a018309ce023b7f6cbc98c284568aae32788cd1fe2e6c397e16085c755b570",
"b3b5c2f67314c012095b5d8e9aa0f834e5a4b1b49ffb3855caa1b2bfab3e67ab",
"4c5fdc6c3711c8f624d7b4aa0312e79ed97... | 1.338586 |
pubchem:743033 | C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O | 53ce46e399eb4faf3b02e9ced2b3c2f04c53c8076c76ee22b976878b939e574d | [
"c1cc(OCC2CO2)ccc1Cc1ccc(OCC2CO2)cc1",
"CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@H](C)C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@@]21C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3Cl",
"COC(=O)c1ccccc1S(=O)(=O)NC(=O)N(C)c1nc(C)nc(OC)n1",
"COCC(C)O",
"O=C(Oc1ccccc1)c1ccccc1",
"O=[N+]([O-])c1cccc(C(F)(F)F)c1",
"CC[C@H](c1ccc(O)cc1)[C@@H](CC... | [
"61c96d6d746baa84fe2cc6635f997fa73b8b7abfffb65e6d4e06816c7a99bdcb",
"7a96964d15f4925f87638744afdea7b487abad73e689920d696768fdb50e013d",
"b5a0554dcf96e05e015669ae4c90403e743a076641189f673f49ed2df8a2a2d6",
"43a652b0c3d383fece6067bcc6bd9be16266c8830089074411fd85576049da38",
"4324e925570ad7d142a2f9ae898480b9965... | 1.338586 |
pubchem:743033 | CN(C)C(=S)SSC(=S)N(C)C | 6847e398d88bb14f12298d5d745505866749585d4fe3b53369dde1c0aa962ce0 | [
"c1cc(OCC2CO2)ccc1Cc1ccc(OCC2CO2)cc1",
"CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@H](C)C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@@]21C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3Cl",
"COC(=O)c1ccccc1S(=O)(=O)NC(=O)N(C)c1nc(C)nc(OC)n1",
"COCC(C)O",
"O=C(Oc1ccccc1)c1ccccc1",
"O=[N+]([O-])c1cccc(C(F)(F)F)c1",
"CC[C@H](c1ccc(O)cc1)[C@@H](CC... | [
"61c96d6d746baa84fe2cc6635f997fa73b8b7abfffb65e6d4e06816c7a99bdcb",
"7a96964d15f4925f87638744afdea7b487abad73e689920d696768fdb50e013d",
"b5a0554dcf96e05e015669ae4c90403e743a076641189f673f49ed2df8a2a2d6",
"43a652b0c3d383fece6067bcc6bd9be16266c8830089074411fd85576049da38",
"4324e925570ad7d142a2f9ae898480b9965... | 1.331989 |
pubchem:743033 | CN(C)C(=S)SSC(=S)N(C)C | 6847e398d88bb14f12298d5d745505866749585d4fe3b53369dde1c0aa962ce0 | [
"BrC/C=C/CBr",
"CCCOCCOCCO",
"O=C1NC(=O)c2cc([N+](=O)[O-])ccc21",
"CC(CCc1ccc(O)cc1)NCC(O)c1ccc(O)cc1",
"CSc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl",
"Cc1nc2ccccn2c(=O)c1CCN1CCC(C(=O)c2ccc(F)cc2)CC1",
"O=C(/C=C/c1ccccc1)OCc1ccccc1"
] | [
"6d2a44dd638a72efc7e95cbe048e053dae680df3d5fd81c3cbabdb0b874d18bf",
"57c7553b3cf38bc8e7bde920b69906d77d5a1a75410a143cd7035ccfa598f256",
"21ee156068ec41f578e217e739a57931c2328bafee9eb99bb597d7a190c76a88",
"6489eb6a7cf572a98bfa4f715341a10ccf94859a0c854b9b1731c6ab145315a7",
"19f782e05c692c94100a137e6ec3a12e3fc... | 1.331989 |
pubchem:743033 | C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4C2C3=O)O1 | d68770ba6902c7101e43aa47538818159be40c0d3cbe67347857b03fc8967f1c | [
"BrC/C=C/CBr",
"CCCOCCOCCO",
"O=C1NC(=O)c2cc([N+](=O)[O-])ccc21",
"CC(CCc1ccc(O)cc1)NCC(O)c1ccc(O)cc1",
"CSc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl",
"Cc1nc2ccccn2c(=O)c1CCN1CCC(C(=O)c2ccc(F)cc2)CC1",
"O=C(/C=C/c1ccccc1)OCc1ccccc1"
] | [
"6d2a44dd638a72efc7e95cbe048e053dae680df3d5fd81c3cbabdb0b874d18bf",
"57c7553b3cf38bc8e7bde920b69906d77d5a1a75410a143cd7035ccfa598f256",
"21ee156068ec41f578e217e739a57931c2328bafee9eb99bb597d7a190c76a88",
"6489eb6a7cf572a98bfa4f715341a10ccf94859a0c854b9b1731c6ab145315a7",
"19f782e05c692c94100a137e6ec3a12e3fc... | 1.330335 |
pubchem:743033 | C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4C2C3=O)O1 | d68770ba6902c7101e43aa47538818159be40c0d3cbe67347857b03fc8967f1c | [
"O=C(OCc1ccccc1)C(=O)OCc1ccccc1",
"NC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O",
"O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1",
"CCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1",
"CCNc1nc(Cl)nc(NC(C)(C)C)n1",
"OCCOc1ccc(OCCO)cc1",
"CCCC(CCC)C(=O)O"
] | [
"261cf9339778b10cbbc03a4f3cfc7c47873ec2a371cc67f603598b3956c048de",
"e72a9f67ca7cd5eaa1b63e1b4dceffc8f6bd9e6c331fac8b7753245253f321f9",
"a7859cf80a4a6e3b3d340dc57db52899292999c4639a04f577c33fe92d44fc55",
"ffadb0d25a7954e3979f10efcf41acdf6652b94ec9b404b4ae55e6f1164e4b1b",
"b62e7c70b17a120d8f6637059f7f374a855... | 1.330335 |
pubchem:743033 | CCN=C1C=CC(=C(c2ccc(N(CC)CC)cc2)c2ccc(N(CC)CC)cc2)c2ccccc21 | 080e52faba90d5a3bd9d09687b7eda8d4cc3b31377e9db82544da484e39fdc2c | [
"O=C(OCc1ccccc1)C(=O)OCc1ccccc1",
"NC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O",
"O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1",
"CCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1",
"CCNc1nc(Cl)nc(NC(C)(C)C)n1",
"OCCOc1ccc(OCCO)cc1",
"CCCC(CCC)C(=O)O"
] | [
"261cf9339778b10cbbc03a4f3cfc7c47873ec2a371cc67f603598b3956c048de",
"e72a9f67ca7cd5eaa1b63e1b4dceffc8f6bd9e6c331fac8b7753245253f321f9",
"a7859cf80a4a6e3b3d340dc57db52899292999c4639a04f577c33fe92d44fc55",
"ffadb0d25a7954e3979f10efcf41acdf6652b94ec9b404b4ae55e6f1164e4b1b",
"b62e7c70b17a120d8f6637059f7f374a855... | 1.32875 |
pubchem:743033 | CCN=C1C=CC(=C(c2ccc(N(CC)CC)cc2)c2ccc(N(CC)CC)cc2)c2ccccc21 | 080e52faba90d5a3bd9d09687b7eda8d4cc3b31377e9db82544da484e39fdc2c | [
"CNCCCCOc1ccccc1Cc1ccccc1",
"CCCCCCCC/C=C\\CCCCCCCC(=O)OCC",
"CCCCn1cc[n+](C)c1C",
"C=CC(=O)OCCCl",
"CCC(C)Nc1c([N+](=O)[O-])cc(C(C)(C)C)cc1[N+](=O)[O-]",
"CCCC(CCC)C(N)=O",
"CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1"
] | [
"4ffae2d9701edf20cbc0dc191fa70d5d6fbed5425659e3768415af0b0e116be1",
"3f0232c0fdecc8754de6862955ae6b67fa7325b13909d30cab98e65406f256b8",
"6eb5fa42c1b8774ba947471fbce48f407767c6d137b25a92e899983fbb260d4b",
"05ea1eb84a7c20282629b85666d66189f7f3f75dd4b15a5808dcd5fd92a94374",
"0d902a166080b90a5f6bbb606fc864c5deb... | 1.32875 |
pubchem:743033 | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1 | 585572f371657c1c22c476d90579a98c4feb7aeebdefd6c534e5e5ffd78b0ab4 | [
"CNCCCCOc1ccccc1Cc1ccccc1",
"CCCCCCCC/C=C\\CCCCCCCC(=O)OCC",
"CCCCn1cc[n+](C)c1C",
"C=CC(=O)OCCCl",
"CCC(C)Nc1c([N+](=O)[O-])cc(C(C)(C)C)cc1[N+](=O)[O-]",
"CCCC(CCC)C(N)=O",
"CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1"
] | [
"4ffae2d9701edf20cbc0dc191fa70d5d6fbed5425659e3768415af0b0e116be1",
"3f0232c0fdecc8754de6862955ae6b67fa7325b13909d30cab98e65406f256b8",
"6eb5fa42c1b8774ba947471fbce48f407767c6d137b25a92e899983fbb260d4b",
"05ea1eb84a7c20282629b85666d66189f7f3f75dd4b15a5808dcd5fd92a94374",
"0d902a166080b90a5f6bbb606fc864c5deb... | 1.320716 |
pubchem:743033 | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1 | 585572f371657c1c22c476d90579a98c4feb7aeebdefd6c534e5e5ffd78b0ab4 | [
"CCN(CC)CCOc1ccc2c(c1)C(=O)c1cc(OCCN(CC)CC)ccc1-2",
"[O-][Cl+2]([O-])O",
"Cc1ccccc1OCC(O)CO",
"CCOS(C)(=O)=O",
"Cc1cccc(Cc2c[nH]cn2)c1C",
"CC(=O)NC(Cc1ccccc1)C(=O)O",
"CC(=O)Oc1ccc(C(C)=O)cc1"
] | [
"117b4060dc8e0bc8576fb66ac82b3d570dd69d8f5e3531717f4405ddde2e5622",
"442e90fb11679b0a01b1db57dc76a126d54c682eff377dc0a656a1c580484865",
"31783ebcde22e4eb219a352ad0d02220055830ab3c0c7df1fc6d61ff37521c94",
"a8a32ecd92639426d58f9035bf2c21b3171390a5bcd3c842156e09ed1dcc6138",
"32db284cf9ee9fc2a1edbca40d0158a35e4... | 1.320716 |
pubchem:743033 | CC(=O)O[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 7a53c285f6384c7f820009b94f603dfa40519ebae6a1c6633f0b4b39e852af12 | [
"CCN(CC)CCOc1ccc2c(c1)C(=O)c1cc(OCCN(CC)CC)ccc1-2",
"[O-][Cl+2]([O-])O",
"Cc1ccccc1OCC(O)CO",
"CCOS(C)(=O)=O",
"Cc1cccc(Cc2c[nH]cn2)c1C",
"CC(=O)NC(Cc1ccccc1)C(=O)O",
"CC(=O)Oc1ccc(C(C)=O)cc1"
] | [
"117b4060dc8e0bc8576fb66ac82b3d570dd69d8f5e3531717f4405ddde2e5622",
"442e90fb11679b0a01b1db57dc76a126d54c682eff377dc0a656a1c580484865",
"31783ebcde22e4eb219a352ad0d02220055830ab3c0c7df1fc6d61ff37521c94",
"a8a32ecd92639426d58f9035bf2c21b3171390a5bcd3c842156e09ed1dcc6138",
"32db284cf9ee9fc2a1edbca40d0158a35e4... | 1.320716 |
pubchem:743033 | CC(=O)O[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 7a53c285f6384c7f820009b94f603dfa40519ebae6a1c6633f0b4b39e852af12 | [
"CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@H](O)[C@H](O[C@H]3OC(CN)=CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O",
"CCCCCCCCCC(O)=NO",
"O=C(O)Cc1ccc(OCCNC[C@H](O)c2ccccc2)cc1",
"O=C(O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12",
"CCCCCCCCCCCCOS(=O)(=O)O",
"CC(C)CCCCCCc1ccc(O)cc1",
"C[N+]1(CC2COC(c3ccccc3)(C3CCCCC3)O2)CCCCC1"
... | [
"51a4c79152622f9a3814b8e57dc268e623ea399b5a5adaf449bffc459ab2649e",
"17c4bf9de11abef7b9a52523392123a8334ba0573e4a38aae690ac7ce6f50ccf",
"c2e1d4f46e0286c104b54c6d443f8e6bd6a3c8891fbf013e52e35fec2ea57267",
"0dd6d8b12ffb9345ff197f7fb8884ea917e0adf88c1e0a3dcc114396d0dc5419",
"d8c557d6cb72a83b53dcb561f96753fc3df... | 1.320716 |
pubchem:743033 | CC1C[C@H](C)CC([C@H](O)CC2CC(=O)NC(=O)C2)C1=O | f2d856a22c5d353d2dae1732b6dfc580531d90ce855b24bb1a61b6643e8d83e9 | [
"CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@H](O)[C@H](O[C@H]3OC(CN)=CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O",
"CCCCCCCCCC(O)=NO",
"O=C(O)Cc1ccc(OCCNC[C@H](O)c2ccccc2)cc1",
"O=C(O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12",
"CCCCCCCCCCCCOS(=O)(=O)O",
"CC(C)CCCCCCc1ccc(O)cc1",
"C[N+]1(CC2COC(c3ccccc3)(C3CCCCC3)O2)CCCCC1"
... | [
"51a4c79152622f9a3814b8e57dc268e623ea399b5a5adaf449bffc459ab2649e",
"17c4bf9de11abef7b9a52523392123a8334ba0573e4a38aae690ac7ce6f50ccf",
"c2e1d4f46e0286c104b54c6d443f8e6bd6a3c8891fbf013e52e35fec2ea57267",
"0dd6d8b12ffb9345ff197f7fb8884ea917e0adf88c1e0a3dcc114396d0dc5419",
"d8c557d6cb72a83b53dcb561f96753fc3df... | 1.317078 |
pubchem:743033 | CC1C[C@H](C)CC([C@H](O)CC2CC(=O)NC(=O)C2)C1=O | f2d856a22c5d353d2dae1732b6dfc580531d90ce855b24bb1a61b6643e8d83e9 | [
"Cc1cccc2[nH]nnc12",
"CCC(=O)N(c1ccccc1)C1CCN(Cc2cccs2)CC1",
"CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C",
"CN1C(C)(C)CC(O)CC1(C)C",
"CCCC[n+]1ccccc1C",
"CCOP(=O)(OCC)Oc1nc(Cl)c(Cl)cc1Cl",
"CC(=O)C(Cl)Cl"
] | [
"5825351811f8e52e01b4c33cd8ef70d8a877e77e43383199688c8266dd5ce381",
"67c7023ec5d701132ebdf3bc96db53699be6c6f72dd000a332f66aa9ea62b150",
"7f7f92d2fb35dee515c154d67295633da311b8f526e7e37a279acc8e646eb322",
"4459af535161c38444b90740e532720e6651747bd06a49c91514b557bbcdd3f5",
"0ac9c3d0de06db24927a900e0529327f205... | 1.317078 |
pubchem:743033 | CCN(CC)C(=S)SSC(=S)N(CC)CC | 5ef5fef234fae98d5d5f7dc49d339dcf88dc1b3ebdd2862c898540134c612799 | [
"Cc1cccc2[nH]nnc12",
"CCC(=O)N(c1ccccc1)C1CCN(Cc2cccs2)CC1",
"CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C",
"CN1C(C)(C)CC(O)CC1(C)C",
"CCCC[n+]1ccccc1C",
"CCOP(=O)(OCC)Oc1nc(Cl)c(Cl)cc1Cl",
"CC(=O)C(Cl)Cl"
] | [
"5825351811f8e52e01b4c33cd8ef70d8a877e77e43383199688c8266dd5ce381",
"67c7023ec5d701132ebdf3bc96db53699be6c6f72dd000a332f66aa9ea62b150",
"7f7f92d2fb35dee515c154d67295633da311b8f526e7e37a279acc8e646eb322",
"4459af535161c38444b90740e532720e6651747bd06a49c91514b557bbcdd3f5",
"0ac9c3d0de06db24927a900e0529327f205... | 1.316667 |
pubchem:743033 | CCN(CC)C(=S)SSC(=S)N(CC)CC | 5ef5fef234fae98d5d5f7dc49d339dcf88dc1b3ebdd2862c898540134c612799 | [
"Cc1ncsc1CCO",
"O=C(NCO)N(CO)c1c(O)n(CO)c(=O)n1CO",
"CC(Cl)(Cl)C(=O)O",
"Cc1nc2ccccc2s1",
"Cc1ccc(N)c([N+](=O)[O-])c1",
"CC(C)c1ccc2ncccc2c1",
"CCCCN(CCC(=O)OCC)C(C)=O"
] | [
"41d51fc8e8254961ce73bb617f6c8f7373361a7debd971d2d5353c9dba44e515",
"e7af94b40fa526afceefa3d670b37b3e6f0549377815ad9cfedf47675b31eb24",
"2284ab2d6683f1f6d0fd9343a65175ee3fee790ccf1c567b61fd0e0b11439817",
"49ef9058def9738f47a1d38e3aae5d134ede65a678d819c115b161bdf8f8e2a0",
"01f4860b66e6fe03df18cc73e4d0a32837f... | 1.316667 |
pubchem:743033 | CC(=O)O[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](OC4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | fa03e33b71e563fd586ca52a2c9d95c97e3f25a0694fd93900b5a27b6b07116e | [
"Cc1ncsc1CCO",
"O=C(NCO)N(CO)c1c(O)n(CO)c(=O)n1CO",
"CC(Cl)(Cl)C(=O)O",
"Cc1nc2ccccc2s1",
"Cc1ccc(N)c([N+](=O)[O-])c1",
"CC(C)c1ccc2ncccc2c1",
"CCCCN(CCC(=O)OCC)C(C)=O"
] | [
"41d51fc8e8254961ce73bb617f6c8f7373361a7debd971d2d5353c9dba44e515",
"e7af94b40fa526afceefa3d670b37b3e6f0549377815ad9cfedf47675b31eb24",
"2284ab2d6683f1f6d0fd9343a65175ee3fee790ccf1c567b61fd0e0b11439817",
"49ef9058def9738f47a1d38e3aae5d134ede65a678d819c115b161bdf8f8e2a0",
"01f4860b66e6fe03df18cc73e4d0a32837f... | 1.315714 |
pubchem:743033 | CC(=O)O[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](OC4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | fa03e33b71e563fd586ca52a2c9d95c97e3f25a0694fd93900b5a27b6b07116e | [
"CCC[N+]1(C)CCCCC1",
"O=C(O)C(Cc1cc(I)c(O)c(I)c1)c1ccccc1",
"COc1nn(C(=O)NS(=O)(=O)c2ccccc2OC(F)(F)F)c(=O)n1C",
"ClCC(Cl)CCl",
"O=C(O)c1cc(Cl)cc([N+](=O)[O-])c1Cl",
"OCCN1CCOCC1",
"OB(O)O"
] | [
"c57dc96081d76b1229afd16e9392bcdb8c18181c10b62aecbe6d1512678964f2",
"b97dcc3526d022682545f08e9903edb2d574cedad2c9dacac5adf91f39f1cabd",
"6b18de4f5ab2194f8ceb197eb8e3688d6a4e15711800b1f0bba27045232580ac",
"495fad66f5d4eea2df764357611310efe7bce5d6f6f07caf7b506b8c1e3bd7e6",
"22f59abcde84fdd212a1f7f23c7d46274ad... | 1.315714 |
pubchem:743033 | CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1 | 883c68c75ff4f0956517f5495e2205a47bceafe0355d21cca3acc418b2cef78f | [
"CCC[N+]1(C)CCCCC1",
"O=C(O)C(Cc1cc(I)c(O)c(I)c1)c1ccccc1",
"COc1nn(C(=O)NS(=O)(=O)c2ccccc2OC(F)(F)F)c(=O)n1C",
"ClCC(Cl)CCl",
"O=C(O)c1cc(Cl)cc([N+](=O)[O-])c1Cl",
"OCCN1CCOCC1",
"OB(O)O"
] | [
"c57dc96081d76b1229afd16e9392bcdb8c18181c10b62aecbe6d1512678964f2",
"b97dcc3526d022682545f08e9903edb2d574cedad2c9dacac5adf91f39f1cabd",
"6b18de4f5ab2194f8ceb197eb8e3688d6a4e15711800b1f0bba27045232580ac",
"495fad66f5d4eea2df764357611310efe7bce5d6f6f07caf7b506b8c1e3bd7e6",
"22f59abcde84fdd212a1f7f23c7d46274ad... | 1.310332 |
pubchem:743033 | CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1 | 883c68c75ff4f0956517f5495e2205a47bceafe0355d21cca3acc418b2cef78f | [
"Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1",
"CCCCCCCCCCCCCCCCCC(=O)O",
"CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Oc2c(C)c(C)c3c(c2C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O3)C(C)(C)CCC1",
"CN1CCCC1",
"CC(C)N=C=NC(C)C",
"CC(Cl)COP(=O)(OCC(C)Cl)OCC(C)Cl",
"C1CCCNCC1"
] | [
"c46aab0487d992b1d21d04eade477141a5354c1b7e902cfa2d9fa1858f824177",
"49fd924b6c4d2c81b4c358e7eb8882ba5fd6341e0f19f53c669770f4e32b6041",
"7ecc24a406a58c59ab243e52129fed43fe027730866150ba62f2fb6918da8f05",
"6b7bd74471640e5cd709a6e37715498201dde3633fb1d45d8b4cbd06bbd289bc",
"e1efd725bf9b1c7218ab3ce9601bd0a512d... | 1.310332 |
pubchem:743033 | [O-][n+]1ccccc1SSc1cccc[n+]1[O-] | 03b318291766bb54d2af5bcfcd934b7e9f049429ac9b99d4c958142005fb6279 | [
"Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1",
"CCCCCCCCCCCCCCCCCC(=O)O",
"CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Oc2c(C)c(C)c3c(c2C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O3)C(C)(C)CCC1",
"CN1CCCC1",
"CC(C)N=C=NC(C)C",
"CC(Cl)COP(=O)(OCC(C)Cl)OCC(C)Cl",
"C1CCCNCC1"
] | [
"c46aab0487d992b1d21d04eade477141a5354c1b7e902cfa2d9fa1858f824177",
"49fd924b6c4d2c81b4c358e7eb8882ba5fd6341e0f19f53c669770f4e32b6041",
"7ecc24a406a58c59ab243e52129fed43fe027730866150ba62f2fb6918da8f05",
"6b7bd74471640e5cd709a6e37715498201dde3633fb1d45d8b4cbd06bbd289bc",
"e1efd725bf9b1c7218ab3ce9601bd0a512d... | 1.309045 |
pubchem:743033 | [O-][n+]1ccccc1SSc1cccc[n+]1[O-] | 03b318291766bb54d2af5bcfcd934b7e9f049429ac9b99d4c958142005fb6279 | [
"CCCCCCCCCCCBr",
"Nc1cc(Cl)c(N)c(Cl)c1",
"C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/CC/C=C/C=C/C=C/C=C/[C@H](O[C@H]2O[C@@H](C)[C@H](O)[C@@H](N)[C@H]2O)CC2O[C@](O)(C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)C2C(=O)O",
"CC(=O)Oc1ccc(C(=C2CCCCC2)c2ccc(OC(C)=O)cc2)cc1",
"C=C1C(=CC)c2cc3[nH... | [
"4a6ba8245e4d2235f6995b792d376a8e4f3d958c74accae3457cdd100c568fbd",
"8bd0e966f69e7a1b9eddfb16b449a535a762f1a9fd119aad30d392d26efcbfde",
"a786f9d655590fe42855c02a214deacfbc032c279ee0fc895066896b80039483",
"4b4777be8a4950f4877687c1d32055bc734967521b2aa56d472f9a740e16f181",
"3996df52ed2d2af69d3f4403493bb5adc09... | 1.309045 |
pubchem:743033 | C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1 | 127135326879e50390fe65acf4684f71011d8d6238be3f98b972f807117736a9 | [
"CCCCCCCCCCCBr",
"Nc1cc(Cl)c(N)c(Cl)c1",
"C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/CC/C=C/C=C/C=C/C=C/[C@H](O[C@H]2O[C@@H](C)[C@H](O)[C@@H](N)[C@H]2O)CC2O[C@](O)(C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)C2C(=O)O",
"CC(=O)Oc1ccc(C(=C2CCCCC2)c2ccc(OC(C)=O)cc2)cc1",
"C=C1C(=CC)c2cc3[nH... | [
"4a6ba8245e4d2235f6995b792d376a8e4f3d958c74accae3457cdd100c568fbd",
"8bd0e966f69e7a1b9eddfb16b449a535a762f1a9fd119aad30d392d26efcbfde",
"a786f9d655590fe42855c02a214deacfbc032c279ee0fc895066896b80039483",
"4b4777be8a4950f4877687c1d32055bc734967521b2aa56d472f9a740e16f181",
"3996df52ed2d2af69d3f4403493bb5adc09... | 1.309045 |
pubchem:743033 | C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1 | 127135326879e50390fe65acf4684f71011d8d6238be3f98b972f807117736a9 | [
"CCOC(=O)Oc1c(OC)cc(C(=O)O[C@@H]2C[C@@H]3CN4CCc5c([nH]c6cc(OC)ccc56)[C@H]4C[C@@H]3C(C(=O)OC)[C@H]2OC)cc1OC",
"CC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1",
"CC(C)=CCC/C(C)=C/CO",
"CCC(C)OC(=O)c1ccc(O)cc1",
"O=C(O)C(Cl)(Cl)Cl",
"CCCCC(CC)C(=O)O",
"CCOC(=O)C1=C(COCCN)N=C(C)C(C(=O)OC)C1c1ccccc1Cl"
] | [
"59e45bf36699281e25fe213b935165fdfb10b6099df03d0579d7917ff48074b8",
"3a5dfbc3a4eab0e289e932c47f223dd81332e2745471d9f9d9ffc545a33d0fdc",
"b915af549f884274360fec912e074a189e23c53d0cdf62205cf5cfb76388ff49",
"bafbdb906911fbb0cec63d7bbeb1cabec448699588a1d96ba11a13f3d8eddf5f",
"caafd6ba967acba73e376d3303699b04ea0... | 1.309045 |
pubchem:743033 | C#CCOS(=O)OC1CCCCC1Oc1ccc(C(C)(C)C)cc1 | 848d1a6bc6cbdc351a684d6f7ba7a45571b22f4037bd18acf31cb0b1216ff6e0 | [
"CCOC(=O)Oc1c(OC)cc(C(=O)O[C@@H]2C[C@@H]3CN4CCc5c([nH]c6cc(OC)ccc56)[C@H]4C[C@@H]3C(C(=O)OC)[C@H]2OC)cc1OC",
"CC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1",
"CC(C)=CCC/C(C)=C/CO",
"CCC(C)OC(=O)c1ccc(O)cc1",
"O=C(O)C(Cl)(Cl)Cl",
"CCCCC(CC)C(=O)O",
"CCOC(=O)C1=C(COCCN)N=C(C)C(C(=O)OC)C1c1ccccc1Cl"
] | [
"59e45bf36699281e25fe213b935165fdfb10b6099df03d0579d7917ff48074b8",
"3a5dfbc3a4eab0e289e932c47f223dd81332e2745471d9f9d9ffc545a33d0fdc",
"b915af549f884274360fec912e074a189e23c53d0cdf62205cf5cfb76388ff49",
"bafbdb906911fbb0cec63d7bbeb1cabec448699588a1d96ba11a13f3d8eddf5f",
"caafd6ba967acba73e376d3303699b04ea0... | 1.308648 |
pubchem:743033 | C#CCOS(=O)OC1CCCCC1Oc1ccc(C(C)(C)C)cc1 | 848d1a6bc6cbdc351a684d6f7ba7a45571b22f4037bd18acf31cb0b1216ff6e0 | [
"CC(C)CC(C)CC(O)CC(C)C",
"CN1CCC(N(Cc2cccs2)c2ccccc2)CC1",
"CC(C)CC(NC(=O)C(COC(C)(C)C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]cn1)NC(=O)C1CCC(=O)N1)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NNC(N)=O",
"CC1CN1P(=O)(N1CC1C)N1CC1C",
"CCCCCCNCCCCCC",
"CC(C)C(=O)OCC(C)(C)C(OC(=O)C(... | [
"419faead7a7aaa5f5cddae56fe58a1bc44005ee321e7b13bebf6710966a1ee8f",
"5398650171c255d04ce89179212be993263eb0461debe1555a0bc1ec03f426e4",
"aa4b91bf50abedf951fe4fbf94e7b5dac5fe64455dcf240fb27bfe759b488011",
"24cd4af1b868ed71de331c3397e06629f7167c4b62fe04ec4c7fd726c73d89c4",
"da70315b1f6968c6987b387c5c591d3ceeb... | 1.308648 |
pubchem:743033 | CN(C)C(=S)S | d8ff7e2c2debcfa5994d6de7768155040e191242fd816cbc45dbbe8f3979c579 | [
"CC(C)CC(C)CC(O)CC(C)C",
"CN1CCC(N(Cc2cccs2)c2ccccc2)CC1",
"CC(C)CC(NC(=O)C(COC(C)(C)C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]cn1)NC(=O)C1CCC(=O)N1)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NNC(N)=O",
"CC1CN1P(=O)(N1CC1C)N1CC1C",
"CCCCCCNCCCCCC",
"CC(C)C(=O)OCC(C)(C)C(OC(=O)C(... | [
"419faead7a7aaa5f5cddae56fe58a1bc44005ee321e7b13bebf6710966a1ee8f",
"5398650171c255d04ce89179212be993263eb0461debe1555a0bc1ec03f426e4",
"aa4b91bf50abedf951fe4fbf94e7b5dac5fe64455dcf240fb27bfe759b488011",
"24cd4af1b868ed71de331c3397e06629f7167c4b62fe04ec4c7fd726c73d89c4",
"da70315b1f6968c6987b387c5c591d3ceeb... | 1.308466 |
pubchem:743033 | CN(C)C(=S)S | d8ff7e2c2debcfa5994d6de7768155040e191242fd816cbc45dbbe8f3979c579 | [
"NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1N",
"CC(C)CC(C)CC(C)CC(C)COC(=O)c1ccccc1C(=O)OCC(C)CC(C)CC(C)CC(C)C",
"Nc1c[n+](N2CCOCC2)no1",
"CCCOc1ccc2[nH]c(NC(=O)OC)nc2c1",
"O=C(O)c1ccc(Cl)cc1Cl",
"C=C(C)C(=O)OC(C)C",
"COC(O)=c1cc(O)c(=C(O)OC)cc1O"
] | [
"f0c4c1ccd8c5ba541adb3e5fed2a520de84f21d6cc5ea83788362060be9529f8",
"1161ec04d80539106d6a15a351e7c7203d5082d5456ce2db08188976f57e9e22",
"e11eec1df93433f00d71246cfabb88e2c88e4756f5adfe6b2c4bd20de3f71242",
"cd7abd12070d14fc59ee1e8ee093b3131b3e9405e4c694a71016e7204f03e4be",
"541b4faa6612429ee9778e33d41f6f19dbd... | 1.308466 |
pubchem:743033 | CCc1nn(C)c(C(=O)NCc2ccc(C(C)(C)C)cc2)c1Cl | 14c6583519af1beda4285784150ac5bf14fe23b8cc95b4f52659a080aa2c519a | [
"NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1N",
"CC(C)CC(C)CC(C)CC(C)COC(=O)c1ccccc1C(=O)OCC(C)CC(C)CC(C)CC(C)C",
"Nc1c[n+](N2CCOCC2)no1",
"CCCOc1ccc2[nH]c(NC(=O)OC)nc2c1",
"O=C(O)c1ccc(Cl)cc1Cl",
"C=C(C)C(=O)OC(C)C",
"COC(O)=c1cc(O)c(=C(O)OC)cc1O"
] | [
"f0c4c1ccd8c5ba541adb3e5fed2a520de84f21d6cc5ea83788362060be9529f8",
"1161ec04d80539106d6a15a351e7c7203d5082d5456ce2db08188976f57e9e22",
"e11eec1df93433f00d71246cfabb88e2c88e4756f5adfe6b2c4bd20de3f71242",
"cd7abd12070d14fc59ee1e8ee093b3131b3e9405e4c694a71016e7204f03e4be",
"541b4faa6612429ee9778e33d41f6f19dbd... | 1.307006 |
pubchem:743033 | CCc1nn(C)c(C(=O)NCc2ccc(C(C)(C)C)cc2)c1Cl | 14c6583519af1beda4285784150ac5bf14fe23b8cc95b4f52659a080aa2c519a | [
"CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1ccc(F)c(Oc2ccccc2)c1",
"O=[N+]([O-])C(CO)(CO)CO",
"CCOc1ccc(S(=O)(=O)O)c2cccnc12",
"OCCNCc1ccccc1",
"CC1(CO)CN(c2ccccc2)NC1=O",
"O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21",
"ClCc1ccccc1Cl"
] | [
"e72ffddeaad59118dff402910f05b40da04a557ad4a6e69602a1ca34b61179a6",
"4866f47fe52defd4d7f0c95c54ef52b698adadabd88825c9610c4e7d47764b81",
"3992a98dc75f49c362fc4cf7475ddcbcb36d6d26805dd639b851de275436b4f1",
"d1c96b6b2cf21ed2675af44309978a596f56e75243bf7c522f56def78ad22216",
"b9f62ce9ff5d879093dfea000c051b1b851... | 1.307006 |
pubchem:743033 | c1ccc([Sn](c2ccccc2)c2ccccc2)cc1 | 22c2d7f3f6d18516a7580ad575294dbf512004cb349390cf00d6c7e62c6d5561 | [
"CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1ccc(F)c(Oc2ccccc2)c1",
"O=[N+]([O-])C(CO)(CO)CO",
"CCOc1ccc(S(=O)(=O)O)c2cccnc12",
"OCCNCc1ccccc1",
"CC1(CO)CN(c2ccccc2)NC1=O",
"O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21",
"ClCc1ccccc1Cl"
] | [
"e72ffddeaad59118dff402910f05b40da04a557ad4a6e69602a1ca34b61179a6",
"4866f47fe52defd4d7f0c95c54ef52b698adadabd88825c9610c4e7d47764b81",
"3992a98dc75f49c362fc4cf7475ddcbcb36d6d26805dd639b851de275436b4f1",
"d1c96b6b2cf21ed2675af44309978a596f56e75243bf7c522f56def78ad22216",
"b9f62ce9ff5d879093dfea000c051b1b851... | 1.307006 |
pubchem:743033 | c1ccc([Sn](c2ccccc2)c2ccccc2)cc1 | 22c2d7f3f6d18516a7580ad575294dbf512004cb349390cf00d6c7e62c6d5561 | [
"Nc1nnnn1-c1ccccc1",
"CC(=O)NNC(C)=O",
"COc1cc(CC(C)N)cc(OC)c1OC",
"Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12",
"CCO[Si](OCC)(OCC)OCC",
"CC(=O)Oc1ccccc1C(=O)O",
"CC(C)(C#N)Nc1nc(Cl)nc(NC2CC2)n1"
] | [
"9ec8127abe9530df23af5522f81cc30e83b5f90fbb1fdedf7938546ddd1e2644",
"f1a7ec7f05d36a268bdd34963a70cef76eeef258f985ad090c125b2346aeea46",
"6efe15743dbd394265a60aba2edaba5267abaa38fb89c237fc8d851aa7b2835b",
"bf5b78ecd6540ef5493b45e6eb3cfac075f663b489b1362fb76383c231583e59",
"a366b43c2b03984e24409ea079e2fa23be3... | 1.307006 |
pubchem:743033 | COc1ccc(C2NC(=S)N3C(c4ccc(OC)c(OC)c4)NC(=S)N23)cc1OC | d323e3200180eb7ad0a37b2947225016205bfcdeb36ef5a25216a0590453d1da | [
"Nc1nnnn1-c1ccccc1",
"CC(=O)NNC(C)=O",
"COc1cc(CC(C)N)cc(OC)c1OC",
"Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12",
"CCO[Si](OCC)(OCC)OCC",
"CC(=O)Oc1ccccc1C(=O)O",
"CC(C)(C#N)Nc1nc(Cl)nc(NC2CC2)n1"
] | [
"9ec8127abe9530df23af5522f81cc30e83b5f90fbb1fdedf7938546ddd1e2644",
"f1a7ec7f05d36a268bdd34963a70cef76eeef258f985ad090c125b2346aeea46",
"6efe15743dbd394265a60aba2edaba5267abaa38fb89c237fc8d851aa7b2835b",
"bf5b78ecd6540ef5493b45e6eb3cfac075f663b489b1362fb76383c231583e59",
"a366b43c2b03984e24409ea079e2fa23be3... | 1.304047 |
pubchem:743033 | COc1ccc(C2NC(=S)N3C(c4ccc(OC)c(OC)c4)NC(=S)N23)cc1OC | d323e3200180eb7ad0a37b2947225016205bfcdeb36ef5a25216a0590453d1da | [
"N#CCCOCCOCCC#N",
"CCc1occc(=O)c1O",
"Cc1cc(NC(=O)C2C(=O)c3ccccc3S(=O)(=O)N2C)no1",
"O=S(=O)(O)c1ccc2cc(O)ccc2c1",
"C/C=C(\\C)C#N",
"CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1",
"Cc1[nH]n(-c2cc(S(=O)(=O)O)ccc2Cl)c(=O)c1N=Nc1ccccc1"
] | [
"37df165a45538b58d45f265ad4b14ee8217fba6fe6f973846e6215379937c902",
"c24ffa8675f80930c4ec3699bf32c5c26c653b261d8ec84ac7ab8a35780d9e07",
"7dbbe26775fdf1323632dff1c09a4eda963d1d53d698605b7217f7597e635c12",
"1683aec6c372a8a076138331d6ee900058592908bfbbfcf641d9c3aa02cc0451",
"6f57ab2549474f6f6f0d3250eff0eb2cd7a... | 1.304047 |
pubchem:743033 | c1ccc([Sn+](c2ccccc2)c2ccccc2)cc1 | eea5f0862fc8c70baa2ad66e4509690ebb1a0da955deeb2d09d5acdd9faf61f7 | [
"N#CCCOCCOCCC#N",
"CCc1occc(=O)c1O",
"Cc1cc(NC(=O)C2C(=O)c3ccccc3S(=O)(=O)N2C)no1",
"O=S(=O)(O)c1ccc2cc(O)ccc2c1",
"C/C=C(\\C)C#N",
"CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1",
"Cc1[nH]n(-c2cc(S(=O)(=O)O)ccc2Cl)c(=O)c1N=Nc1ccccc1"
] | [
"37df165a45538b58d45f265ad4b14ee8217fba6fe6f973846e6215379937c902",
"c24ffa8675f80930c4ec3699bf32c5c26c653b261d8ec84ac7ab8a35780d9e07",
"7dbbe26775fdf1323632dff1c09a4eda963d1d53d698605b7217f7597e635c12",
"1683aec6c372a8a076138331d6ee900058592908bfbbfcf641d9c3aa02cc0451",
"6f57ab2549474f6f6f0d3250eff0eb2cd7a... | 1.303671 |
pubchem:743033 | c1ccc([Sn+](c2ccccc2)c2ccccc2)cc1 | eea5f0862fc8c70baa2ad66e4509690ebb1a0da955deeb2d09d5acdd9faf61f7 | [
"Cc1ccc(C)c(N)c1",
"CC(C)(C#N)N=NC(C)(C)C#N",
"CCOP(=S)(OCC)SCCl",
"CC1=C(C(=O)Nc2ccccc2)S(=O)(=O)CCO1",
"CCCCCCCCCCCCO",
"CC(=O)O[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C",
"CCCCOC(=O)c1ccc(O)cc1"
] | [
"983f12ecf5b0c7b75ef0d0da50fbb6f5fc25b34f11ba94d2a5ae04f3b2727cb4",
"2733ec78adfc658676d1b49871602d59ce17d65a9f281178b896378f9978cd9a",
"0e339d6f44300661f004e78af21cce16895110fdfc8cf0928ccaf290e841b68b",
"5123a3d900b1ac1a83ae00f283595cf12cf2b7fcd17f20789c4d8138d10a7216",
"644dce7ca85a119876d6d761df0aae4c449... | 1.303671 |
pubchem:743033 | Oc1cccc2cccnc12 | 64ea0c1a0edd331ccac8b074f3c1703eab63512bec5f34e27a79dcf899bf954f | [
"Cc1ccc(C)c(N)c1",
"CC(C)(C#N)N=NC(C)(C)C#N",
"CCOP(=S)(OCC)SCCl",
"CC1=C(C(=O)Nc2ccccc2)S(=O)(=O)CCO1",
"CCCCCCCCCCCCO",
"CC(=O)O[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C",
"CCCCOC(=O)c1ccc(O)cc1"
] | [
"983f12ecf5b0c7b75ef0d0da50fbb6f5fc25b34f11ba94d2a5ae04f3b2727cb4",
"2733ec78adfc658676d1b49871602d59ce17d65a9f281178b896378f9978cd9a",
"0e339d6f44300661f004e78af21cce16895110fdfc8cf0928ccaf290e841b68b",
"5123a3d900b1ac1a83ae00f283595cf12cf2b7fcd17f20789c4d8138d10a7216",
"644dce7ca85a119876d6d761df0aae4c449... | 1.302773 |
pubchem:743033 | Oc1cccc2cccnc12 | 64ea0c1a0edd331ccac8b074f3c1703eab63512bec5f34e27a79dcf899bf954f | [
"Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl",
"N#CCCN(CCO)CCO",
"ClC(Cl)Cl",
"C=COC(=O)C(C)(CC)CCC(C)C",
"CC1=CC(C)C(C=O)CC1",
"Nc1c2c(nc3ccccc13)CCCC2O",
"C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5"
] | [
"49815a0f992a277c4fa0fb1c544fbeea838996e1696b5634505ac3f3741e4cf0",
"adae747a54e7e764b913d093843f56b8e9c0b6be7212ac0a9594f62016ed1bcb",
"eed613903157d0527b1068ea8a12c7d27d040778512fa9dac5346f78818e66b7",
"243c711dbe4913310355f884655e6b32241e2fd6e6e9627bf794b29b17a11bc4",
"5aa1e1d0fdf4e8459c40d0c2fbf30afeca6... | 1.302773 |
pubchem:743033 | C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3C[C@@H](O)[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1 | 6c94c7a862e23337642c7eef92a7226b9b6a98e991c2bebba492b36c17e5d4a3 | [
"Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl",
"N#CCCN(CCO)CCO",
"ClC(Cl)Cl",
"C=COC(=O)C(C)(CC)CCC(C)C",
"CC1=CC(C)C(C=O)CC1",
"Nc1c2c(nc3ccccc13)CCCC2O",
"C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5"
] | [
"49815a0f992a277c4fa0fb1c544fbeea838996e1696b5634505ac3f3741e4cf0",
"adae747a54e7e764b913d093843f56b8e9c0b6be7212ac0a9594f62016ed1bcb",
"eed613903157d0527b1068ea8a12c7d27d040778512fa9dac5346f78818e66b7",
"243c711dbe4913310355f884655e6b32241e2fd6e6e9627bf794b29b17a11bc4",
"5aa1e1d0fdf4e8459c40d0c2fbf30afeca6... | 1.302379 |
pubchem:743033 | C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3C[C@@H](O)[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1 | 6c94c7a862e23337642c7eef92a7226b9b6a98e991c2bebba492b36c17e5d4a3 | [
"CC(=O)C1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)C3C(=O)C[C@]12C",
"CCOS(=O)(=O)OCC",
"C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O",
"OCCN1CCN(CCO)CC1",
"O=[N+]([O-])c1cccc2cccc([N+](=O)[O-])c12",
"O=[N+]([O-])c1cccc(S(=O)(=O)NCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1",
"CC(=O)C(C)=CC1... | [
"6967e4029724770d10468bfb562800a4b17310533018f455d74d5b611f8a7928",
"da1a9f6ec5ce0e9b1d113e68f92a00867f7694b0bc490d003184662dffd7daf2",
"2c8c5177f005621b782b80dcec03f3d1915d441433be0e571212e9f4a88daeea",
"75cd1df7d0072540db9aab185e1de34860961c8155e8f5c9dd9ae230281db048",
"6eeea66fe563b848282ab169334eee23e7e... | 1.302379 |
pubchem:743033 | O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1Nc1ncc(C(F)(F)F)cc1Cl | 1c552051be5a7065d54fe8b57b69535adc330a1766b8a627375a10c1a84db8d9 | [
"CC(=O)C1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)C3C(=O)C[C@]12C",
"CCOS(=O)(=O)OCC",
"C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O",
"OCCN1CCN(CCO)CC1",
"O=[N+]([O-])c1cccc2cccc([N+](=O)[O-])c12",
"O=[N+]([O-])c1cccc(S(=O)(=O)NCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1",
"CC(=O)C(C)=CC1... | [
"6967e4029724770d10468bfb562800a4b17310533018f455d74d5b611f8a7928",
"da1a9f6ec5ce0e9b1d113e68f92a00867f7694b0bc490d003184662dffd7daf2",
"2c8c5177f005621b782b80dcec03f3d1915d441433be0e571212e9f4a88daeea",
"75cd1df7d0072540db9aab185e1de34860961c8155e8f5c9dd9ae230281db048",
"6eeea66fe563b848282ab169334eee23e7e... | 1.302001 |
pubchem:743033 | O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1Nc1ncc(C(F)(F)F)cc1Cl | 1c552051be5a7065d54fe8b57b69535adc330a1766b8a627375a10c1a84db8d9 | [
"Cc1cc(S(=O)(=O)O)c(N)cc1Cl",
"COC(=O)C1=C(C)N=C(COC(N)=O)C(C(=O)OC(C)C)C1c1cccc(Cl)c1Cl",
"O=S(=O)(O)c1cc(I)c(O)c2ncccc12",
"CCCOC(=O)c1ccccc1O",
"O=C1c2cccc(O)c2C(=O)c2c(O)cc(CO)cc21",
"COc1ccc(Nc2ccccc2)c(C)c1",
"N#CCNCC#N"
] | [
"f643e8764186eea994e47f4e68a117c63a472c8674ffd519935d28fd8f6069d2",
"91d1133ee2a80f6c57a32ee32f76360347001ca5c1390b23049e4f329916c6b6",
"a4d1e2daf1abee817e0bb81174db7434d11153bc05a225ab13812dae724a8b35",
"1c306d2a10110ad13bfcf043c67f3c015c642c0dda64106ad550fbdc398f25b8",
"efbf2a0765f356e56e5872d9fec2c906a04... | 1.302001 |
pubchem:743033 | COc1cc([C@@H]2c3cc4c(cc3C(O[C@@H]3O[C@@H]5COC(c6cccs6)O[C@H]5[C@H](O)[C@H]3O)C3COC(=O)C32)OCO4)cc(OC)c1O | d43fc7c22b84425f04e9e4c66e204b4415b61bb91aef3c890157aa44822a9b92 | [
"Cc1cc(S(=O)(=O)O)c(N)cc1Cl",
"COC(=O)C1=C(C)N=C(COC(N)=O)C(C(=O)OC(C)C)C1c1cccc(Cl)c1Cl",
"O=S(=O)(O)c1cc(I)c(O)c2ncccc12",
"CCCOC(=O)c1ccccc1O",
"O=C1c2cccc(O)c2C(=O)c2c(O)cc(CO)cc21",
"COc1ccc(Nc2ccccc2)c(C)c1",
"N#CCNCC#N"
] | [
"f643e8764186eea994e47f4e68a117c63a472c8674ffd519935d28fd8f6069d2",
"91d1133ee2a80f6c57a32ee32f76360347001ca5c1390b23049e4f329916c6b6",
"a4d1e2daf1abee817e0bb81174db7434d11153bc05a225ab13812dae724a8b35",
"1c306d2a10110ad13bfcf043c67f3c015c642c0dda64106ad550fbdc398f25b8",
"efbf2a0765f356e56e5872d9fec2c906a04... | 1.30071 |
pubchem:743033 | COc1cc([C@@H]2c3cc4c(cc3C(O[C@@H]3O[C@@H]5COC(c6cccs6)O[C@H]5[C@H](O)[C@H]3O)C3COC(=O)C32)OCO4)cc(OC)c1O | d43fc7c22b84425f04e9e4c66e204b4415b61bb91aef3c890157aa44822a9b92 | [
"O=C(c1ccccc1)c1ccc(O)cc1",
"N=C(N)NC(=O)c1nc(Cl)c(N)nc1N",
"Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1",
"CC1=C2N=C(C=C3N=C(C(C)=C4NC(C(CC(N)=O)C4(C)CCC(=O)NCC(C)OP(=O)(O)O[C@H]4[C@@H](O)[C@@H](n5cnc6cc(C)c(C)cc65)O[C@@H]4CO)C4(C)N=C1C(CCC(N)=O)C4(C)CC(N)=O)C(CCC(N)=O)C3(C)C)C(CCC(N)=O)C2(C)CC(N)=O",
"C... | [
"f4fc0bb29e3c96fa322a582a38564996d8de748740f993eda32ad7736450c1e5",
"8d18dca25de52dc1f5977b0de22e3b44a274b742bee2591b33f04b2934732ef8",
"592ec5df7dee64837fc540a87b2d7332af104ad2ca7759914b03a89dab4115ad",
"541337e77d0a67c3db1a65b952ed87c2ae44886eb9ed0fcfab157fe922f069c5",
"cc2d8ebb59d13f50407cf5714034be73557... | 1.30071 |
pubchem:743033 | CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC | 286e7f5a3b95a2ac95e9f54e0d72c9fe3b686c40a07fd03bcc8a7a5b0ec18fb7 | [
"O=C(c1ccccc1)c1ccc(O)cc1",
"N=C(N)NC(=O)c1nc(Cl)c(N)nc1N",
"Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1",
"CC1=C2N=C(C=C3N=C(C(C)=C4NC(C(CC(N)=O)C4(C)CCC(=O)NCC(C)OP(=O)(O)O[C@H]4[C@@H](O)[C@@H](n5cnc6cc(C)c(C)cc65)O[C@@H]4CO)C4(C)N=C1C(CCC(N)=O)C4(C)CC(N)=O)C(CCC(N)=O)C3(C)C)C(CCC(N)=O)C2(C)CC(N)=O",
"C... | [
"f4fc0bb29e3c96fa322a582a38564996d8de748740f993eda32ad7736450c1e5",
"8d18dca25de52dc1f5977b0de22e3b44a274b742bee2591b33f04b2934732ef8",
"592ec5df7dee64837fc540a87b2d7332af104ad2ca7759914b03a89dab4115ad",
"541337e77d0a67c3db1a65b952ed87c2ae44886eb9ed0fcfab157fe922f069c5",
"cc2d8ebb59d13f50407cf5714034be73557... | 1.300363 |
pubchem:743033 | CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC | 286e7f5a3b95a2ac95e9f54e0d72c9fe3b686c40a07fd03bcc8a7a5b0ec18fb7 | [
"NO",
"O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F",
"CC(CC(C#N)(c1ccccc1)c1ccccc1)N(C)C",
"CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1",
"O=CCCl",
"COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2",
"CCc1ccc(S(=O)(=O)O)cc1"
] | [
"23794d91c53ae875c8e247d72561e35d9d06ee07c70c9e0dbcc977a6d161504a",
"3ce02b646a88a2d9cc5d4a90327a61751515cd44b9705493f0373511f924d67e",
"6303ce3b8e370fc26665807f0c2ef98af448f173f4b071f12ea9efa6b4f27fcb",
"2f765c330521684589cc74ed27fe80e842fd8ff0a0fd92ff8fe2a39ad52ae4e7",
"5b9f7ba77439fe819215519566522ee8ed4... | 1.300363 |
pubchem:743033 | CCN(CC)C(=S)S | 443d2271b8cb07a1ca7ad283226d6ab3426d3b023975455485d6823b368ceb60 | [
"NO",
"O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F",
"CC(CC(C#N)(c1ccccc1)c1ccccc1)N(C)C",
"CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1",
"O=CCCl",
"COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2",
"CCc1ccc(S(=O)(=O)O)cc1"
] | [
"23794d91c53ae875c8e247d72561e35d9d06ee07c70c9e0dbcc977a6d161504a",
"3ce02b646a88a2d9cc5d4a90327a61751515cd44b9705493f0373511f924d67e",
"6303ce3b8e370fc26665807f0c2ef98af448f173f4b071f12ea9efa6b4f27fcb",
"2f765c330521684589cc74ed27fe80e842fd8ff0a0fd92ff8fe2a39ad52ae4e7",
"5b9f7ba77439fe819215519566522ee8ed4... | 1.298794 |
pubchem:743033 | CCN(CC)C(=S)S | 443d2271b8cb07a1ca7ad283226d6ab3426d3b023975455485d6823b368ceb60 | [
"CC1(C)Cc2cccc(O)c2O1",
"CCCc1cc(=O)[nH]c(=S)[nH]1",
"Cc1ccc(/C(=C\\CN2CCCC2)c2ccccn2)cc1",
"COC(=O)/C=C(\\C)OP(=O)(OC)OC",
"S=c1[nH]c(=S)[nH]c(=S)[nH]1",
"COC1=CC(=O)O[C@@H](/C=C/c2ccccc2)C1",
"Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1"
] | [
"caa1e49477bd1c3956383aff21af134b361da778d367080895ed252b1348218e",
"274711b114d6c63d34bde87ff1c964d42ebbb0f3656e34efc28e3ad08661c032",
"bdb80fab9c120a255a7e38e425542c78e5e6a0ce9b98493d0679820c3804faba",
"04e5b05f05c8a6d31eb0c5ef74b631dac8658b842b3ffa744dba60cb0f48f941",
"68f96c98d2ddd7b6d959bb4d0206c96d765... | 1.298794 |
pubchem:743033 | CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC | a87bf7a6221b6ab108615862e1fe42ad064eb51f20c35573a3f9967cbdd5e0c9 | [
"CC1(C)Cc2cccc(O)c2O1",
"CCCc1cc(=O)[nH]c(=S)[nH]1",
"Cc1ccc(/C(=C\\CN2CCCC2)c2ccccn2)cc1",
"COC(=O)/C=C(\\C)OP(=O)(OC)OC",
"S=c1[nH]c(=S)[nH]c(=S)[nH]1",
"COC1=CC(=O)O[C@@H](/C=C/c2ccccc2)C1",
"Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1"
] | [
"caa1e49477bd1c3956383aff21af134b361da778d367080895ed252b1348218e",
"274711b114d6c63d34bde87ff1c964d42ebbb0f3656e34efc28e3ad08661c032",
"bdb80fab9c120a255a7e38e425542c78e5e6a0ce9b98493d0679820c3804faba",
"04e5b05f05c8a6d31eb0c5ef74b631dac8658b842b3ffa744dba60cb0f48f941",
"68f96c98d2ddd7b6d959bb4d0206c96d765... | 1.298685 |
pubchem:743033 | CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC | a87bf7a6221b6ab108615862e1fe42ad064eb51f20c35573a3f9967cbdd5e0c9 | [
"O=C(O)CC(C(=O)O)C(CC(=O)O)C(=O)O",
"S=C(S)NCCNC(=S)S",
"Nc1cc(S(=O)(=O)O)ccc1O",
"O=Cc1ccc(CO)o1",
"CN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I",
"CC(C)=CCC/C(C)=C/C=O",
"CCn1cc[n+](C)c1"
] | [
"50f03e9c95721309d5196fc5274a78d0336affe0f01a1defe88080043fd58004",
"8b2f276bfde16085ee4800446d914b7c60ec94a869a7560c836838f45d1526ee",
"4386a35d0c4c0259af36f0dfad028f4a163b5e4f5db2097bf712e3eb48f154fa",
"96226ba065521a24fc6f4f9f93cfd579afe2560e74fc3d04bcc699df1be1192c",
"fec2b922e8839ee4ee73aa4a91b4e1a9baa... | 1.298685 |
pubchem:743033 | CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1 | 0916572182d89c344dfde8057a8dea8c9d5280fd80217168759a10ae3b734a33 | [
"O=C(O)CC(C(=O)O)C(CC(=O)O)C(=O)O",
"S=C(S)NCCNC(=S)S",
"Nc1cc(S(=O)(=O)O)ccc1O",
"O=Cc1ccc(CO)o1",
"CN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I",
"CC(C)=CCC/C(C)=C/C=O",
"CCn1cc[n+](C)c1"
] | [
"50f03e9c95721309d5196fc5274a78d0336affe0f01a1defe88080043fd58004",
"8b2f276bfde16085ee4800446d914b7c60ec94a869a7560c836838f45d1526ee",
"4386a35d0c4c0259af36f0dfad028f4a163b5e4f5db2097bf712e3eb48f154fa",
"96226ba065521a24fc6f4f9f93cfd579afe2560e74fc3d04bcc699df1be1192c",
"fec2b922e8839ee4ee73aa4a91b4e1a9baa... | 1.298668 |
pubchem:743033 | CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1 | 0916572182d89c344dfde8057a8dea8c9d5280fd80217168759a10ae3b734a33 | [
"Nc1ccccc1-c1ccccc1",
"C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C",
"C[Hg]Cl",
"COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC",
"CN(C)CCOCCN(C)C",
"COc1cc(OC)nc(Oc2cccc(Oc3nc(OC)cc(OC)n3)c2C(=O)O)n1",
"C#C[C@]1(OC(=O)CCCCCC)CC[C@H]2[C@@H]3CC=C4CC(=O)CCC4[C@H]3CC[C@@]21C"
] | [
"ee277cabea2cd7dd5c4030a0c632e00960c04db8f2f5f392384f0cad868b9985",
"992451a1a66d3007deef4f51691987eee819317bc1b94ccd3ce862f169da753e",
"b97e715af1205e7384c5761edead78ac42d6330832f3f17056ba9ca4604ab181",
"97ff7cd2bef19819eb4075db4d2477cf2089b8e64938e970f43c921409302bba",
"10a91420e161f71e900df1c9108850d4ba3... | 1.298668 |
pubchem:743033 | CCCCCCCCCCCCn1cc[n+](C)c1 | ab52baeef953c54e49796098ac152545fdc6c1fa9a5526e61dbfc24a166b0285 | [
"Nc1ccccc1-c1ccccc1",
"C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C",
"C[Hg]Cl",
"COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC",
"CN(C)CCOCCN(C)C",
"COc1cc(OC)nc(Oc2cccc(Oc3nc(OC)cc(OC)n3)c2C(=O)O)n1",
"C#C[C@]1(OC(=O)CCCCCC)CC[C@H]2[C@@H]3CC=C4CC(=O)CCC4[C@H]3CC[C@@]21C"
] | [
"ee277cabea2cd7dd5c4030a0c632e00960c04db8f2f5f392384f0cad868b9985",
"992451a1a66d3007deef4f51691987eee819317bc1b94ccd3ce862f169da753e",
"b97e715af1205e7384c5761edead78ac42d6330832f3f17056ba9ca4604ab181",
"97ff7cd2bef19819eb4075db4d2477cf2089b8e64938e970f43c921409302bba",
"10a91420e161f71e900df1c9108850d4ba3... | 1.298556 |
pubchem:743033 | CCCCCCCCCCCCn1cc[n+](C)c1 | ab52baeef953c54e49796098ac152545fdc6c1fa9a5526e61dbfc24a166b0285 | [
"CCOC(=O)CC(=O)c1cc(F)c(Cl)nc1Cl",
"O=CCCc1ccccc1",
"CCCC[n+]1ccccc1",
"O=[N+]([O-])c1ccccc1C(F)(F)F",
"Oc1ccccc1-c1ccccc1",
"CCC(O)OCC(C)OC(O)CC",
"Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O"
] | [
"3b9878ec6417cb4a8d157156369aa32c60c88444238370b59a1061660660d650",
"3d25c908430685e0a066a3cfc205bb3ad6d2e88ec30b5f59ed0d37cbcec8c628",
"a12c83b0c8ca07f8df0c4e2dd80687d5f78463bd1fb361f9580523988db4d31d",
"b92238a0e57e585dcf2fbd72725b9fdf1665b23d034fb39f179c02abfa6bb72e",
"7b37e59d2eb1b43f6850dea1491c866d055... | 1.298556 |
pubchem:743033 | CCCC[Sn](Cl)(Cl)CCCC | d356445fd4dd712b5dfcb005dddbec096782628302bd97ca917b681f002aa4ed | [
"CCOC(=O)CC(=O)c1cc(F)c(Cl)nc1Cl",
"O=CCCc1ccccc1",
"CCCC[n+]1ccccc1",
"O=[N+]([O-])c1ccccc1C(F)(F)F",
"Oc1ccccc1-c1ccccc1",
"CCC(O)OCC(C)OC(O)CC",
"Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O"
] | [
"3b9878ec6417cb4a8d157156369aa32c60c88444238370b59a1061660660d650",
"3d25c908430685e0a066a3cfc205bb3ad6d2e88ec30b5f59ed0d37cbcec8c628",
"a12c83b0c8ca07f8df0c4e2dd80687d5f78463bd1fb361f9580523988db4d31d",
"b92238a0e57e585dcf2fbd72725b9fdf1665b23d034fb39f179c02abfa6bb72e",
"7b37e59d2eb1b43f6850dea1491c866d055... | 1.297002 |
pubchem:743033 | CCCC[Sn](Cl)(Cl)CCCC | d356445fd4dd712b5dfcb005dddbec096782628302bd97ca917b681f002aa4ed | [
"CCCCCCCCCCCCCC(=O)OC",
"C[N+]1(C)CCCCC1",
"CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O",
"c1cc(OCC2CO2)ccc1Cc1ccc(OCC2CO2)cc1",
"CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@H](C)C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@@]21C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3Cl",
"COC(=O)c1ccccc1S(=O)(=O)NC(=O)N(C)c1nc(C)nc(OC)n1",
"COCC(C)O"
] | [
"4c5fdc6c3711c8f624d7b4aa0312e79ed97c2b11b3d82fdc43ee95c57a204545",
"87c80162c658a4571394c0ebf6d25dc56471510e64156479088834db63961eaa",
"5427d41ce55da3d3a555c0d59544af66d3dfd2eda5468bbfbcdfda4830ab760f",
"61c96d6d746baa84fe2cc6635f997fa73b8b7abfffb65e6d4e06816c7a99bdcb",
"7a96964d15f4925f87638744afdea7b487a... | 1.297002 |
pubchem:743033 | O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O | bb69b67fa1c8b86776834f97bf0ff84d8b2598347ee87d216353773f73d9141f | [
"CCCCCCCCCCCCCC(=O)OC",
"C[N+]1(C)CCCCC1",
"CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O",
"c1cc(OCC2CO2)ccc1Cc1ccc(OCC2CO2)cc1",
"CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@H](C)C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@@]21C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3Cl",
"COC(=O)c1ccccc1S(=O)(=O)NC(=O)N(C)c1nc(C)nc(OC)n1",
"COCC(C)O"
] | [
"4c5fdc6c3711c8f624d7b4aa0312e79ed97c2b11b3d82fdc43ee95c57a204545",
"87c80162c658a4571394c0ebf6d25dc56471510e64156479088834db63961eaa",
"5427d41ce55da3d3a555c0d59544af66d3dfd2eda5468bbfbcdfda4830ab760f",
"61c96d6d746baa84fe2cc6635f997fa73b8b7abfffb65e6d4e06816c7a99bdcb",
"7a96964d15f4925f87638744afdea7b487a... | 1.295337 |
pubchem:743033 | O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O | bb69b67fa1c8b86776834f97bf0ff84d8b2598347ee87d216353773f73d9141f | [
"O=C(Oc1ccccc1)c1ccccc1",
"O=[N+]([O-])c1cccc(C(F)(F)F)c1",
"CC[C@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(O)cc1",
"BrC/C=C/CBr",
"CCCOCCOCCO",
"O=C1NC(=O)c2cc([N+](=O)[O-])ccc21",
"CC(CCc1ccc(O)cc1)NCC(O)c1ccc(O)cc1"
] | [
"4324e925570ad7d142a2f9ae898480b99651c9aff96c2788ed6c2ce847692ea1",
"e147721d324fde17e9141433940473035796ff9a92ecd8893c7c0d64e2e98e83",
"86b59d159a6a0ac718b45f3dd16140b32f68a3fee91190f5e43b26b96b475889",
"6d2a44dd638a72efc7e95cbe048e053dae680df3d5fd81c3cbabdb0b874d18bf",
"57c7553b3cf38bc8e7bde920b69906d77d5... | 1.295337 |
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