product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"04406ACB8B858A39_950DF306BA7257D6_6031_UN" | "CCSC(C(C)C)C(=O)OCCC1=C(OC)C=CC(=C1)Cl" | 21 | "3AB2C7FECB759A98" |
"22D97518ACE2A186_3E99CBFA29B86697_6031_UN" | "CCSC(C(C)C)C(=O)OCC1CC3(C1)CC2(CCC2)C3" | 21 | "3AB2C7FECB759A98" |
"5C6D2EA1B1A0EE08_12272C94332A1298_6031_UN" | "CCSC(C(C)C)C(=O)OCCC1=CC=C(OCC)C=C1" | 21 | "3AB2C7FECB759A98" |
"8E11955D687D187A_776F0C188D308C43_6031_UN" | "CCSC(C(C)C)C(=O)OCC12CNC(=O)N1CCOC2" | 21 | "3AB2C7FECB759A98" |
"246F203066B92E88_12B8ECED7DD73E58_6031_UN" | "CCSC(C(C)C)C(=O)OCC1CC1CC2=CC=CC=C2" | 21 | "3AB2C7FECB759A98" |
"0AD9A76374A55CD0_A0AF361B3C45F783_6031_UN" | "CCSC(C(C)C)C(=O)OCC[C@H]2[C@H]1C[C@H](C1(C)C)CC2" | 21 | "3AB2C7FECB759A98" |
"9386118C79C85302_50AF6E360BC0208F_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=C(C=CC(=C1)F)[N](=O)=O" | 21 | "3AB2C7FECB759A98" |
"7A1287BEFCE4D779_3D3871591564A6D5_6031_UN" | "CCSC(C(C)C)C(=O)OCC(C(OCC)=O)(CC)CC" | 21 | "3AB2C7FECB759A98" |
"9B649FABBD528CDE_470C442E0FE5193C_6031_UN" | "CCSC(C(C)C)C(=O)OCCC1=CC[C@@H]2C(C)(C)[C@H]1C2" | 21 | "3AB2C7FECB759A98" |
"7F00F21E36E14DD2_DF26E7ADCC2B905E_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=N[N](C(=C1)C(OC)=O)C" | 21 | "3AB2C7FECB759A98" |
"8F5F2ED451DEC1B8_F88D59E77028D215_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=CC(=CC(=C1)F)[N](=O)=O" | 21 | "3AB2C7FECB759A98" |
"10C0A4BB3047F837_669D09DE0FFD8C99_6031_UN" | "CCSC(C(C)C)C(=O)OCC2(CC1=CC=CC=C1)CC2" | 21 | "3AB2C7FECB759A98" |
"785C4AA89AB06928_306119311BCC49C2_6031_UN" | "CCSC(C(C)C)C(=O)OCC2=C([N]1C=CC=CC1=N2)Br" | 21 | "3AB2C7FECB759A98" |
"DFF559ABC652F68B_7296C6828DB70853_6031_UN" | "CCSC(C(C)C)C(=O)OCC2=NC1=C(CCCCC1)S2" | 21 | "3AB2C7FECB759A98" |
"A213AF9B32C23053_EE6AE4B70F5C4116_6031_UN" | "CCSC(C(C)C)C(=O)OCC1CN(C1)C2=NC=CC=C2" | 21 | "3AB2C7FECB759A98" |
"3D4A51B48FBEC82B_47770C91657E6BB0_6031_UN" | "CCSC(C(C)C)C(=O)OCC1CC2(C1)NC(=O)NC2=O" | 21 | "3AB2C7FECB759A98" |
"A2DB5E477C7BB08F_CA33B63826147078_6031_UN" | "CCSC(C(C)C)C(=O)OCC1(N)CCC(CC1)C(F)F" | 21 | "3AB2C7FECB759A98" |
"CA37ABAF2F4413B6_B07530E6B47259A9_6031_UN" | "CCSC(C(C)C)C(=O)OCC12CCC(CN)(CC1)OC2" | 21 | "3AB2C7FECB759A98" |
"BB04D7CF2AE4534F_55450EB333E9AA87_6031_UN" | "CCSC(C(C)C)C(=O)OC[C@H](C)NC1=NC=C(C=C1)Br" | 21 | "3AB2C7FECB759A98" |
"CE4109CF5EB0C328_C221B6B628DA2158_6031_UN" | "CCSC(C(C)C)C(=O)OCC1(CCCO1)C2CCCO2" | 21 | "3AB2C7FECB759A98" |
"3F5B731A7CC5CD1D_667D439EA969F960_6031_UN" | "CCSC(C(C)C)C(=O)OCC2(C)CC1=C(C=CC=C1)C2" | 21 | "3AB2C7FECB759A98" |
"95A78FDF44A16F22_7E8D7DD030434D2F_6031_UN" | "CCSC(C(C)C)C(=O)OCCCCCCOC(=O)C=C" | 21 | "3AB2C7FECB759A98" |
"5A42846C51175557_4D14115D56F325CA_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=NC2=C(S1)CC(C)CC2" | 21 | "3AB2C7FECB759A98" |
"D94DFED2A5789581_73A61AC275C655C7_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=COC(=C1C(OC)=O)C" | 21 | "3AB2C7FECB759A98" |
"34C80F51392C0250_0F1B525D509E608B_6031_UN" | "CCSC(C(C)C)C(=O)OCC1(CN)C2(C1)CCOCC2" | 21 | "3AB2C7FECB759A98" |
"2F156A0AEBDFE6B7_60D52560BF518AC2_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=C[N](N=N1)C2CCOC2" | 21 | "3AB2C7FECB759A98" |
"F1751212394D1870_3EDA17D6F8A53136_6031_UN" | "CCSC(C(C)C)C(=O)OCCNC1(C(OC)=O)CCC1" | 21 | "3AB2C7FECB759A98" |
"BD53728F1DF6DEEA_E92CEEFDF1318401_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=CC=NC(=N1)CCOC" | 21 | "3AB2C7FECB759A98" |
"10FDE07C134CDD30_314ACDE0E18AB26D_6031_UN" | "CCSC(C(C)C)C(=O)OCC(N)CC1=CC(=CC=C1)F" | 21 | "3AB2C7FECB759A98" |
"8DE65BCD3B25C679_A216688EEEB54E34_6031_UN" | "CCSC(C(C)C)C(=O)OCCC1=NN=C2CCCC[N]12" | 21 | "3AB2C7FECB759A98" |
"CF83E619BA6D3BF6_E9050674E88BACA7_6031_UN" | "CCSC(C(C)C)C(=O)OCC(CN)C1=CC(=CC=C1)F" | 21 | "3AB2C7FECB759A98" |
"D5D193F6220B61D3_C1B30D1C546AECC6_6031_UN" | "CCSC(C(C)C)C(=O)OCC(C)(C)C1=CN=C(C=C1)Cl" | 21 | "3AB2C7FECB759A98" |
"3845B060B64711A9_B53F136C86DA0F84_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=C[NH]N=C1C(OCC)=O" | 21 | "3AB2C7FECB759A98" |
"F8B83DA9471CB5A5_D7D2CCFD5F35E9DD_6031_UN" | "CCSC(C(C)C)C(=O)OCC1(CC1)C2=CN=C(C=C2)Cl" | 21 | "3AB2C7FECB759A98" |
"14224D0ABAA8B0BA_C4892EA0F252F251_6031_UN" | "CCSC(C(C)C)C(=O)OCC12CC(C(OC)=O)(C1)OC2" | 21 | "3AB2C7FECB759A98" |
"B87EF4FC270FA368_A669042F107C6A57_6031_UN" | "CCSC(C(C)C)C(=O)OCC2=CC1=C(CN(C)C1)C=C2" | 21 | "3AB2C7FECB759A98" |
"3DB7C241FF972841_810A1941488C1EC0_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=CC=CC2=C1N=C(C)O2" | 21 | "3AB2C7FECB759A98" |
"115BAB9725883990_746E29B1256FBB95_6031_UN" | "CCSC(C(C)C)C(=O)OCC1CCC2C(CC1)C2(F)F" | 21 | "3AB2C7FECB759A98" |
"3A337F0F56918257_A84C24041166A364_6031_UN" | "CCSC(C(C)C)C(=O)OCC2=NC1=C(C=CC(=C1)C)S2" | 21 | "3AB2C7FECB759A98" |
"5639EEF6474B3FD2_8DB742DA49811635_6031_UN" | "CCSC(C(C)C)C(=O)OC[C@H]1[C@H](CC(C)(C)C)CNC1" | 21 | "3AB2C7FECB759A98" |
"359CCCCE00F11FCD_678F7730CC1797A8_6031_UN" | "CCSC(C(C)C)C(=O)OCC1(CCCC1)C2CCCO2" | 21 | "3AB2C7FECB759A98" |
"75D63D10BA76DD32_AC103A3C7F19AB79_6031_UN" | "CCSC(C(C)C)C(=O)OCCOC[C@H]1CCC[C@@H](C)N1" | 21 | "3AB2C7FECB759A98" |
"4FD43D6D8CC4B966_37D4822A927CBC3F_6031_UN" | "CCSC(C(C)C)C(=O)OCC1CC(C)(C)OC(C1)(C)C" | 21 | "3AB2C7FECB759A98" |
"8533CFC49E26B86D_FB4175FFA285A967_6031_UN" | "CCSC(C(C)C)C(=O)OC1=C(CC)N(C=CC1=O)CC" | 21 | "3AB2C7FECB759A98" |
"E85F59CD18627344_68292A89436FC8F0_6031_UN" | "CCSC(C(C)C)C(=O)OCC(COC(C)=O)OC(=O)C" | 21 | "3AB2C7FECB759A98" |
"1B06B612705A2B06_D29CA148C8511B31_6031_UN" | "CCSC(C(C)C)C(=O)OCCC(C1=CC=C(C)C=C1)N" | 21 | "3AB2C7FECB759A98" |
"A9156EBD6FC4A767_AC377A9F3CAED4D2_6031_UN" | "CCSC(C(C)C)C(=O)OC[C@@H]1C[C@@H](CC[C@H]1C(C)C)C" | 21 | "3AB2C7FECB759A98" |
"7C6F23269D466412_B6ACE18F6C79B45B_6031_UN" | "CCSC(C(C)C)C(=O)OCC1NCC2(C1)CCOCC2" | 21 | "3AB2C7FECB759A98" |
"461B327814FF25DF_D06A11C1D0FA5383_6031_UN" | "CCSC(C(C)C)C(=O)OCC1(CN)CC2CCC1CC2" | 21 | "3AB2C7FECB759A98" |
"8F832476CC41373A_BCC62FBBCD8E2210_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=CN(C(OC)=O)CCC1" | 21 | "3AB2C7FECB759A98" |
"E6FE6EA4A8397CDB_01C9AAD193ED8086_6031_UN" | "CCSC(C(C)C)C(=O)OCCNCC1=CC(=CN=C1)Br" | 21 | "3AB2C7FECB759A98" |
"2BA3B126B8540634_7AE0B32D575892A0_6031_UN" | "CCSC(C(C)C)C(=O)OC[C@H]1[C@@H](CNC1)C2=CSC=C2" | 21 | "3AB2C7FECB759A98" |
"A1A83622EED3BD5C_934D92F900BF1AC7_6031_UN" | "CCSC(C(C)C)C(=O)OCC12CCC(CC1)(C#C)CC2" | 21 | "3AB2C7FECB759A98" |
"5740EF3537E33849_DBA2464F06E0DCA0_6031_UN" | "CCSC(C(C)C)C(=O)OCC2=NC1=C(C(=CC=C1)Cl)[NH]2" | 21 | "3AB2C7FECB759A98" |
"B9442721A5272BB5_1510D6B73F2DFAE2_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=C(CCC)[N](N=N1)CC" | 21 | "3AB2C7FECB759A98" |
"0A9073E1764FCBBD_E7B069C29A5FA9A8_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=NC(=CS1)CC(OC)=O" | 21 | "3AB2C7FECB759A98" |
"FCBA70537A979204_8EA40D3EA5071804_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=CN=C[N]1CC(F)(F)F" | 21 | "3AB2C7FECB759A98" |
"5C67FE0B7782D3B5_DB90C4DD27C1FE81_6031_UN" | "CCSC(C(C)C)C(=O)OCC(CN)CC1=CC=NC=C1" | 21 | "3AB2C7FECB759A98" |
"C3EDEBAFF5B91150_F763039A48FAB30A_6031_UN" | "CCSC(C(C)C)C(=O)OCC1ON=C(C(OCC)=O)C1" | 21 | "3AB2C7FECB759A98" |
"81857F5327127348_F8EB3F79798A5121_6031_UN" | "CCSC(C(C)C)C(=O)OC[C@@]1(CCC[C@@H](N(C)C)C1)N" | 21 | "3AB2C7FECB759A98" |
"D2C80EBBB18320BE_1B489C2011C3A46E_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=NC=C(C=C1)C(F)(F)F" | 21 | "3AB2C7FECB759A98" |
"F241E796C6922773_31D4E72C395A2D73_6031_UN" | "CCSC(C(C)C)C(=O)OCCC2=C[N]1CCCCC1=N2" | 21 | "3AB2C7FECB759A98" |
"CB0D10BBE89F21F7_0FAFBACA312E9683_6031_UN" | "CCSC(C(C)C)C(=O)OCC(CC1=CC=CC(=C1)C)N" | 21 | "3AB2C7FECB759A98" |
"595A662FC42EB69E_B4CF62691CEF2977_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=CC=CC(=C1)C(C)(C)C" | 21 | "3AB2C7FECB759A98" |
"C89556F7F04F9C71_D2AC9C8B5A043DF5_6031_UN" | "CCSC(C(C)C)C(=O)OCC1(CC1)C2=C(C=CC=C2)Br" | 21 | "3AB2C7FECB759A98" |
"F2FB602D70A96BF3_02C417F3F76DC3D1_6031_UN" | "CCSC(C(C)C)C(=O)OCCC1=C[NH]C2=C1C=CC=N2" | 21 | "3AB2C7FECB759A98" |
"91FA95B21AC0EEB2_B5726B09E1C09E16_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=CC(=C(C=C1)[N](=O)=O)F" | 21 | "3AB2C7FECB759A98" |
"7AB1B6BFF7FEAC8D_B5C7F9A074B5664E_6031_UN" | "CCSC(C(C)C)C(=O)OCCC(F)(F)C(F)(F)C(F)F" | 21 | "3AB2C7FECB759A98" |
"C9BDF0A22513F87B_58A52F21409578E8_6031_UN" | "CCSC(C(C)C)C(=O)OCC1(CC=CCO1)C(F)(F)F" | 21 | "3AB2C7FECB759A98" |
"CC165FFF16C21BF2_302ADCE7AE990163_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=N[NH]C2=C1C=C(C=C2)Cl" | 21 | "3AB2C7FECB759A98" |
"57BDF5C4E94F2004_AADF75634AB03008_6031_UN" | "CCSC(C(C)C)C(=O)OC[C@]1(C)COC[C@@H]2CCCN12" | 21 | "3AB2C7FECB759A98" |
"8F6D807C66F53CC3_73BA1F54D80D1A61_6031_UN" | "CCSC(C(C)C)C(=O)OCC(CN)(F)C1=CC=CC=C1" | 21 | "3AB2C7FECB759A98" |
"5DB674F46CE8FC8C_904EB05AB4C8B488_6031_UN" | "CCSC(C(C)C)C(=O)OCC2=C[N]1C(=CC=CC1=N2)Cl" | 21 | "3AB2C7FECB759A98" |
"0CAF686A54D76B99_4A733355FA3C54BA_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=C(OCC)C=C(C=C1)Cl" | 21 | "3AB2C7FECB759A98" |
"D98EF0BABA243CBF_4DDBBBB99C3A6CE4_6031_UN" | "CCSC(C(C)C)C(=O)OCCC(C1=C(C)C=CC=C1)N" | 21 | "3AB2C7FECB759A98" |
"769C153E5EF9A112_6975EE57C56E9190_6031_UN" | "CCSC(C(C)C)C(=O)OCCC1=CSC2=C1C=CC=C2" | 21 | "3AB2C7FECB759A98" |
"4E4678A9E76D42CE_3E8E87371A587092_6031_UN" | "CCSC(C(C)C)C(=O)OCCC(N)C1=C(C=CC=C1)Cl" | 21 | "3AB2C7FECB759A98" |
"38E7C6A6EA29F052_251DF1F8B8EA3D1C_6031_UN" | "CCSC(C(C)C)C(=O)OCCC(N)C1=CC(=CC=C1)F" | 21 | "3AB2C7FECB759A98" |
"E474BA26DCB816E6_F7D36FBB79C28034_6031_UN" | "CCSC(C(C)C)C(=O)OCC(CN)C1=CC=C(C=C1)Br" | 21 | "3AB2C7FECB759A98" |
"DA3E8251B543546A_7341F77DDB7F5D1F_6031_UN" | "CCSC(C(C)C)C(=O)OCC1CCC(CC1)C(F)(F)F" | 21 | "3AB2C7FECB759A98" |
"39AC899D7DED6356_F9C7BE0217A8409C_6031_UN" | "CCSC(C(C)C)C(=O)OCC1COCCC1(OC)OC" | 21 | "3AB2C7FECB759A98" |
"CF56E05AE6475B70_C8A76B13DF385764_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=NOC2=C1CCCCC2" | 21 | "3AB2C7FECB759A98" |
"65DFF8A14C362798_ADC700C6DB48E030_6031_UN" | "CCSC(C(C)C)C(=O)OCC1(C2(C1)CCNCC2)C#N" | 21 | "3AB2C7FECB759A98" |
"1C4EE42198FE9C2D_333909A609553C06_6031_UN" | "CCSC(C(C)C)C(=O)OCC1C2(CNC1)CCOCC2" | 21 | "3AB2C7FECB759A98" |
"4DDCCE5B584AB895_F03C43F8F3F7AF5E_6031_DP" | "CCSC(C(C)C)C(=O)OCC1=CC=CC2=C1CCNC2" | 21 | "3AB2C7FECB759A98" |
"9772D36D230B47E0_FD44E1A461C8367D_6031_UN" | "CCSC(C(C)C)C(=O)OCC2=N[N]1CCCNCC1=C2" | 21 | "3AB2C7FECB759A98" |
"65DFF8A14C362798_4B631E82DC1B5B33_6031_DP" | "CCSC(C(C)C)C(=O)OCC1(CC12CCNCC2)C#N" | 21 | "3AB2C7FECB759A98" |
"B0762772EEA2D6B9_76A60B015E41EC3C_6031_UN" | "CCSC(C(C)C)C(=O)OCC2=CC1=C(N=C(N)O1)C=C2" | 21 | "3AB2C7FECB759A98" |
"F70B0F2F00D6B006_719D97EEA48CDCC1_6031_UN" | "CCSC(C(C)C)C(=O)OCCOCCN1CCNCC1" | 21 | "3AB2C7FECB759A98" |
"7600461741775542_28D247EA5085E61B_6031_UN" | "CCSC(C(C)C)C(=O)OCCCN(CC(N(C)C)=O)C" | 21 | "3AB2C7FECB759A98" |
"07C59F4937354F5A_9512D1427EFB808F_6031_UN" | "CCSC(C(C)C)C(=O)OCCN(CCCC)CCCC" | 21 | "3AB2C7FECB759A98" |
"C611110E1556412C_252B16FF87BD6917_6031_UN" | "CCSC(C(C)C)C(=O)OCC(CN)C1=CC(=CC=C1)Br" | 21 | "3AB2C7FECB759A98" |
"6F5B0D2916480E0B_81F6E02AA2244B13_6031_UN" | "CCSC(C(C)C)C(=O)OCCC1=NN=C2[N]1CCNC2" | 21 | "3AB2C7FECB759A98" |
"3664E913A043315F_0533D6F0C63C728E_6031_UN" | "CCSC(C(C)C)C(=O)OCCC1(COC(C)(C)OC1)C" | 21 | "3AB2C7FECB759A98" |
"95F7AC99278B7C64_CF4E5D79BB22E5BC_6031_UN" | "CCSC(C(C)C)C(=O)OCC1CC2(CN1)CCCCC2" | 21 | "3AB2C7FECB759A98" |
"5D516145582F2B4F_0DDCBE91A737C45C_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=CC2=C(C=C1)CCOC2" | 21 | "3AB2C7FECB759A98" |
"EE4BC9972F730E30_DE7F62975661DD58_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=CC=N[N]1CC(F)(F)F" | 21 | "3AB2C7FECB759A98" |
"3CBF8463B4707E4E_DB046C561D6E7743_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=C(C=CC=C1)C2CCC2" | 21 | "3AB2C7FECB759A98" |
"08994A7DB4A60931_5BD2B5F022FAF926_6031_UN" | "CCSC(C(C)C)C(=O)OC[C@]12CNC[C@H]1CN(C)CC2" | 21 | "3AB2C7FECB759A98" |
"815C7006C5F16ABC_83298F9CA295EFDC_6031_UN" | "CCSC(C(C)C)C(=O)OC1=C(N(CCC)C=CC1=O)C" | 21 | "3AB2C7FECB759A98" |
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