product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"239C646EA5BE3C39_3A8ECFD40E30DDA2_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1CN2CCC1CC2" | 21 | "B25AAEEBC18AA91F" |
"42D98BCAAC8AF9C8_0BE6251ABC779441_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1(COC)CCCC1" | 21 | "B25AAEEBC18AA91F" |
"2A2BAD2B2499337F_92F7289EA7857316_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OC[C@H]1CCCN1C(C)=O" | 21 | "B25AAEEBC18AA91F" |
"6E6572DAACF166BB_49406D8CD582B8FA_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCOCCNC(N)=O" | 21 | "B25AAEEBC18AA91F" |
"54E0F1A5F81BFA54_D7EAC93B3C407880_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(C(=CC=C1)Br)Cl" | 21 | "B25AAEEBC18AA91F" |
"6462CECB803AB6EE_37E6060A58C56843_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC1=CC=CC(=N1)C" | 21 | "B25AAEEBC18AA91F" |
"06C49B5D57356B74_1E305202DED3036D_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=CC(=CC(=C1)I)I" | 21 | "B25AAEEBC18AA91F" |
"F723FBEF769AFA56_71AD511ED8735642_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC1=NC=C(C)C=C1" | 21 | "B25AAEEBC18AA91F" |
"A1627B638E1C6EA4_DF94D0A6102C64B7_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC(N)C1=CN=CC=C1" | 21 | "B25AAEEBC18AA91F" |
"FBDEB2FF8F9C764C_0AEC32637CE68EE2_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(C=CC(=C1)Cl)I" | 21 | "B25AAEEBC18AA91F" |
"DCDF677E1210667F_5B05F6591D487EA8_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=CC=CC(=C1)CC" | 21 | "B25AAEEBC18AA91F" |
"B472EF54D9FF6C53_D4A94770AD2E900C_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCN2CC1(COC1)C2" | 21 | "B25AAEEBC18AA91F" |
"96EBFA37AA85D302_D706E821DBF6EFD7_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC1=NC(=C(S1)C)C" | 21 | "B25AAEEBC18AA91F" |
"063FDC8B493BB37F_563D88F0D3D0F5CD_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC1=CN=CC(=N1)C" | 21 | "B25AAEEBC18AA91F" |
"7B2BEF2F1A5FB927_1B4130E5D120DC9B_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC(C)C1=NC=CC=C1" | 21 | "B25AAEEBC18AA91F" |
"BA6CC175D5896E05_C4B65DBF051F57F5_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(C=C(C=N1)Br)Cl" | 21 | "B25AAEEBC18AA91F" |
"5E873B7F265CF978_33C9D77BA5758C57_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1CC2CCC1CC2" | 21 | "B25AAEEBC18AA91F" |
"41C1F6AA1E15E90B_158E1EC063A55B55_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1CC2CCC1C=C2" | 21 | "B25AAEEBC18AA91F" |
"EA9CFE8B024FB3A9_38079898DB11F079_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC(C)C1=CC=CC=C1" | 21 | "B25AAEEBC18AA91F" |
"4814BF121877B1DB_1F8D9CFB371D9FBB_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(NC)C=CC=C1" | 21 | "B25AAEEBC18AA91F" |
"85419A0ADE02D05C_E2B92559CC602680_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC(CC)CC(F)(F)F" | 21 | "B25AAEEBC18AA91F" |
"3BEAE381BBF74F77_30E12A0EB5CBC6D3_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(C)C=C(N=C1)Cl" | 21 | "B25AAEEBC18AA91F" |
"188412F6C27D8B8B_F6FCA929763205E4_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=CC(=CC(=C1)Br)I" | 21 | "B25AAEEBC18AA91F" |
"0AF648958B21054E_B6644138E7062EE0_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OC[C@@H]1C[C@H]2CC[C@@H]1C=C2" | 21 | "B25AAEEBC18AA91F" |
"15C2235E318045F8_4F508F1E6B0AA1D4_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1C(=C1C)[Si](C)(C)C" | 21 | "B25AAEEBC18AA91F" |
"D217E839238901B4_DE5A7964199627EB_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC(C)N1CCCCC1" | 21 | "B25AAEEBC18AA91F" |
"E1C1B769479D718F_3D01150C0E6C5F1A_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCOCC1CCCO1" | 21 | "B25AAEEBC18AA91F" |
"723242DCF5A5428C_BBB2DB14FDBCCBB6_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC1=C(C)SC(=N1)Br" | 21 | "B25AAEEBC18AA91F" |
"CF79C68D40A2A3B5_0ADE8F3A88E15DF6_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCCC#C[Si](C)(C)C" | 21 | "B25AAEEBC18AA91F" |
"7D3AE6EA97CD4E48_F87F81F73DB4361B_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC(C)(C)CC(F)(F)F" | 21 | "B25AAEEBC18AA91F" |
"526F219345A950F5_E9EC2A04A29D2ACA_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC1=CC=CC(=C1)C" | 21 | "B25AAEEBC18AA91F" |
"D2AF907BAEADD2B5_EE7F60B5432D1FF2_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCSC1=NC=CC=C1" | 21 | "B25AAEEBC18AA91F" |
"638FD0E779338AD9_4E80ADFFD535CB91_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCOCCOCCF" | 21 | "B25AAEEBC18AA91F" |
"8F7E5D710ADDB050_0E5605834FB768F9_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC1NCCCC1C" | 21 | "B25AAEEBC18AA91F" |
"C0F8B8357C42BBFD_FD57C6B122E78408_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC(C)C1CCCCN1" | 21 | "B25AAEEBC18AA91F" |
"307E0415590BF486_7D032880700DDDC5_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC(C)C1CCNCC1" | 21 | "B25AAEEBC18AA91F" |
"59542931E3B066F5_0DB65DFC229D9A1E_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC(C)(C)[N]1C=CC=N1" | 21 | "B25AAEEBC18AA91F" |
"8AF2327F6858F94B_517AEC3387F64D2A_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC12CN(CC1)CCC2" | 21 | "B25AAEEBC18AA91F" |
"D803F2B879A4DEAC_DB85F33B4A365C57_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(C=CC(=C1)N)Br" | 21 | "B25AAEEBC18AA91F" |
"34ECA0846448E364_F9A88AFF21BE5F2B_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC(C)N1CCOCC1" | 21 | "B25AAEEBC18AA91F" |
"1CDFCC57642B52F8_9B9B014FE2B93B6B_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC(N)C1=CC=CC=C1" | 21 | "B25AAEEBC18AA91F" |
"BDF570FF3BE086CE_E846212BAACBCF48_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1CNCC1OCC" | 21 | "B25AAEEBC18AA91F" |
"5133A1804544561B_A40FB9F6B84DCB6C_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC1=[N+](C)C=CC=C1" | 21 | "B25AAEEBC18AA91F" |
"DBA766ADA25D2008_0B3828B8F5D06C70_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC1(N)CCOCC1" | 21 | "B25AAEEBC18AA91F" |
"860D91CE059B2D42_8BA688A02DBC0F38_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=CC=C(C=C1)CF" | 21 | "B25AAEEBC18AA91F" |
"59E6AF8D05BE3689_76E6CEFD27F1B654_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCOCCOCC=C" | 21 | "B25AAEEBC18AA91F" |
"3C68A4A7F4221A71_0AC8C0969636B8E9_6031_DP" | "CCCCC[S](=O)(=O)CC(=O)OCC1(CN)COCCN1" | 21 | "B25AAEEBC18AA91F" |
"5A7D4A2CA43F25CE_354980B571A9CB49_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(C(=NS1)OC)Br" | 21 | "B25AAEEBC18AA91F" |
"9D6CE44589B3E8D8_81E5C55D144C4825_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1CCN1C(C)(C)C" | 21 | "B25AAEEBC18AA91F" |
"6F9C31CF3FD4BCD2_9A38158A096D3828_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC(OC)C1CCCC1" | 21 | "B25AAEEBC18AA91F" |
"29AA32888DBCCF53_1C5BB1E001F69E5E_6031_DP" | "CCCCC[S](=O)(=O)CC(=O)OCC1CCC2(CN1)CC2" | 21 | "B25AAEEBC18AA91F" |
"1D4610C71643BD39_8A2766BE9FDDE534_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC(C(CC)(F)F)(C)C" | 21 | "B25AAEEBC18AA91F" |
"0F26FC9BBF412610_59CBFB47783037F2_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC(C1=CN=C[N]1C)N" | 21 | "B25AAEEBC18AA91F" |
"93979B227FBFB8E7_4BA37A7AC1BEDB17_6031_DP" | "CCCCC[S](=O)(=O)CC(=O)OC[C@@H](N)C1=CC=CC=C1" | 21 | "B25AAEEBC18AA91F" |
"BB720D36752B97E9_5A3FC4E5868C853D_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=CC(=NN=C1C)C" | 21 | "B25AAEEBC18AA91F" |
"1E065397C3F4D965_22C9799D386F62C7_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=CC(=NC=C1)OC" | 21 | "B25AAEEBC18AA91F" |
"E55C6695BC41CB99_EE0EFE11672CD2B5_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(CC)N=CC=C1" | 21 | "B25AAEEBC18AA91F" |
"87945998BE0B89C7_916F2D740D35FBBC_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1(C(OCC)=O)CC1" | 21 | "B25AAEEBC18AA91F" |
"49B3B958E058B565_9EA1DA91BB0F92A0_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=CC(=CS1)COC" | 21 | "B25AAEEBC18AA91F" |
"5D379659F5E6A91F_E7171FED32AC779A_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1C2CCC(C1)CN2" | 21 | "B25AAEEBC18AA91F" |
"605228FC5AB43CD0_ACBBBA25945D2A5E_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCSCC1=NC=CS1" | 21 | "B25AAEEBC18AA91F" |
"19469CD6F7654C34_78EA4B1542A9DC44_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1CCCCC1(C)C" | 21 | "B25AAEEBC18AA91F" |
"1E6322508071ABC0_D97EAA83205A8698_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1CCC(C)(C)CN1" | 21 | "B25AAEEBC18AA91F" |
"FB7BF2D50D323AEB_DAAE6F2A95718610_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC1=C(C)SC(=C1)C" | 21 | "B25AAEEBC18AA91F" |
"2EE77E6B09F742CE_3B3A2F8C8C01D184_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=NN=C(C(C)C)S1" | 21 | "B25AAEEBC18AA91F" |
"D2E18903FC36F8EB_59B4AAEFFE86AE4A_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=CC(=C(C=C1)F)Cl" | 21 | "B25AAEEBC18AA91F" |
"25F339517CCA9A72_1C4D763EC44705D8_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(C)N=CC(=C1)F" | 21 | "B25AAEEBC18AA91F" |
"E28FBD4DE5AD0682_82C50892CC351CF2_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OC[C@@H]1CCCN1C(N)=O" | 21 | "B25AAEEBC18AA91F" |
"1E6322508071ABC0_E5D9792D8CACC25C_6031_DP" | "CCCCC[S](=O)(=O)CC(=O)OCC1CCC(CN1)(C)C" | 21 | "B25AAEEBC18AA91F" |
"874096588074118C_A66A89EED7C23C86_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(N)C=CC=C1I" | 21 | "B25AAEEBC18AA91F" |
"08703C974292AC63_EAD9181627676C12_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=NC(=NO1)C(F)F" | 21 | "B25AAEEBC18AA91F" |
"0A0019DFD3CAD143_C49BADF562278399_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC#CC1=CC=CC=C1" | 21 | "B25AAEEBC18AA91F" |
"E4396398CF6E298A_11E663A8A8102BE7_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=CN=C(O1)C2CC2" | 21 | "B25AAEEBC18AA91F" |
"D6B4DAC9E833F1A9_762874952BEEBE6F_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OC[C@]12CCC[C@H]1CNC2" | 21 | "B25AAEEBC18AA91F" |
"27F60136BC687428_5965D664AB4A391F_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OC[C@@H](N)CC1=C[NH]C=N1" | 21 | "B25AAEEBC18AA91F" |
"78E19A77F669CE10_2ED2B247E0298010_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1(CC=C)CCCC1" | 21 | "B25AAEEBC18AA91F" |
"7728C3E71C23AA5A_86EC4A29D95954B4_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=N[N](C(=C1Br)C)C" | 21 | "B25AAEEBC18AA91F" |
"BC0FF4D1DDA62ABC_B1BD007DB3272EF9_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1(CCN(C)C1=O)C" | 21 | "B25AAEEBC18AA91F" |
"01E62964EFDFB872_A96A68E4FBCE9BE4_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC[N+](CC)(CC)CC" | 21 | "B25AAEEBC18AA91F" |
"DF4DCB8F3878D88A_58FC8D3D89A021A0_6031_DP" | "CCCCC[S](=O)(=O)CC(=O)OCCCC1CCCNC1" | 21 | "B25AAEEBC18AA91F" |
"1286496401F7A1D5_3C505B396AA2BE4E_6031_DP" | "CCCCC[S](=O)(=O)CC(=O)OCCNC1CCCNC1" | 21 | "B25AAEEBC18AA91F" |
"39C81D8543382321_27047B1B64A7EC17_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(C=C(C=N1)Br)F" | 21 | "B25AAEEBC18AA91F" |
"BB7F99460EA90696_C02FBD246BD81517_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=COC(=N1)C2CC2" | 21 | "B25AAEEBC18AA91F" |
"FA1A64954B8E3FB6_80FD2A1426B715F5_6031_DP" | "CCCCC[S](=O)(=O)CC(=O)OCCC1(N)CCCCC1" | 21 | "B25AAEEBC18AA91F" |
"59B5FD35C10C7119_05E4B55497647E75_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC12CCCC1OCC2" | 21 | "B25AAEEBC18AA91F" |
"785E3BA796783A4D_E5E56FC7B8490C1B_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1(NCC(OC)C1)C" | 21 | "B25AAEEBC18AA91F" |
"785E3BA796783A4D_97B1AE74B1363580_6031_DP" | "CCCCC[S](=O)(=O)CC(=O)OCC1(NCC(OC)C1)C" | 21 | "B25AAEEBC18AA91F" |
"8B28ECCE5E3DB04D_F140157D27B4AE3F_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=N[N](C(=C1)OC)C" | 21 | "B25AAEEBC18AA91F" |
"6A287CE58C2930E5_94B7F529E797675A_6031_DP" | "CCCCC[S](=O)(=O)CC(=O)OCCNC1CCNCC1" | 21 | "B25AAEEBC18AA91F" |
"6F0C5A89C21678B0_1C858AF2D229CD84_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC2CC1(CCC1)CO2" | 21 | "B25AAEEBC18AA91F" |
"A20809307B62624A_555BA891A31C68EA_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC1=CN=C(N=C1)S" | 21 | "B25AAEEBC18AA91F" |
"A32FDE1C15E56A57_7C94E56F19B68D78_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=CC=N[N]1C(F)F" | 21 | "B25AAEEBC18AA91F" |
"6D79F88466E67E07_25053BEE7FF6467E_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC(=C)C1=CC=CC=C1" | 21 | "B25AAEEBC18AA91F" |
"25E8DED71F2319B3_F96056E1DD49B0A1_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(C=CC(=C1)C)Br" | 21 | "B25AAEEBC18AA91F" |
"304613311F681D32_EEA28A7FE2899E04_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC(N)CC1=CN=CS1" | 21 | "B25AAEEBC18AA91F" |
"D8934EB49A923060_1F9CE77569461BF6_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(N=N[N]1CC)Br" | 21 | "B25AAEEBC18AA91F" |
"D71F7325046018D3_3D57CB49B393AE71_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(N=C(OC)S1)Cl" | 21 | "B25AAEEBC18AA91F" |
"E568BBC1127680C3_437A504D4EC1DB18_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC(CCCCCC)C" | 21 | "B25AAEEBC18AA91F" |
"894036F26ADD5852_FC69BD04D4F9FF4E_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(N=C(C=C1)F)Br" | 21 | "B25AAEEBC18AA91F" |
"45BFE061914CFBB5_67649A39EB929C74_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC12CCC(CC1)CC2" | 21 | "B25AAEEBC18AA91F" |
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