product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"1E1B06FC14B28195_1820672E00B24960_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCC2CC2(Cl)Cl" | 21 | "49DD8CBBE8A4AED6" |
"5D1469415AECF77E_C52934B3C7734639_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCC2=CSC=N2" | 21 | "49DD8CBBE8A4AED6" |
"A1D57105725764B0_D9D350D246C9DD80_6031_DP" | "CC(C)C(SC1=CC=CC=C1)C(=O)OC[C@@H](C(OC)=O)N" | 21 | "49DD8CBBE8A4AED6" |
"2B8D098F32909A69_EF0B19B68E8A0C3A_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=NC=CC=N2" | 21 | "49DD8CBBE8A4AED6" |
"B38866A9F092C02A_9A2ABECE90221C62_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC(N)C(F)(F)F" | 21 | "49DD8CBBE8A4AED6" |
"7FA86FF01CACBA80_3FBCBB8374823553_6031_DP" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2COCCN2" | 21 | "49DD8CBBE8A4AED6" |
"358E0B37621E1F72_C68565E79FE9DCD5_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OC[C@H](CC(C)C)N" | 21 | "49DD8CBBE8A4AED6" |
"2F21C81D146C1B00_A200828F667F6AAA_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=CN=C(C)O2" | 21 | "49DD8CBBE8A4AED6" |
"600508F7FFD60797_88DC78E8ADF76759_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=C(SC=C2)Cl" | 21 | "49DD8CBBE8A4AED6" |
"A166D0CFBF95764A_132D105683BD1B93_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCC(C)(C)C=C" | 21 | "49DD8CBBE8A4AED6" |
"07866C7FEB69CC41_EA87BBEDDDA6DB36_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCCOCC=C" | 21 | "49DD8CBBE8A4AED6" |
"0E607A85829B4A8D_B3647163C515F9FE_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC3C[C@@H]2C[C@@H]2C3" | 21 | "49DD8CBBE8A4AED6" |
"A9D1DCDC44BA4146_5FE56C5A227B412D_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OC[C@@H](CC(C)C)N" | 21 | "49DD8CBBE8A4AED6" |
"D48F932C4E8D070D_B0C19D152A7F2721_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=C(N=CS2)Cl" | 21 | "49DD8CBBE8A4AED6" |
"2F4E6EE88CD41F89_39DAD5F292C9A764_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCCCC(C)C" | 21 | "49DD8CBBE8A4AED6" |
"D09FA25B937FB543_8522A3D6374E9FBF_6031_DP" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC(CCN)(C)C" | 21 | "49DD8CBBE8A4AED6" |
"6CC5D4CD8AC63255_20A4C6EAE662ADC3_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2[C@@H]3COC[C@H]23" | 21 | "49DD8CBBE8A4AED6" |
"285AAAD323C58B9E_FEB4B37252804052_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC23CC(C2)CO3" | 21 | "49DD8CBBE8A4AED6" |
"BA65E2F7830FB3FF_1B0DEAE8E17F1760_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC(C)C(C)(C)C" | 21 | "49DD8CBBE8A4AED6" |
"5477541A990A6056_B4F2CD7603BC5DE7_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCC(CCC)N" | 21 | "49DD8CBBE8A4AED6" |
"03BB8B0BF2AC95B0_2442F08E87F745EF_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCC(CCC)C" | 21 | "49DD8CBBE8A4AED6" |
"A06E487772A64AEF_962A164DD2A445C3_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC(COC)(C)N" | 21 | "49DD8CBBE8A4AED6" |
"F99107E3E088D85C_951CDC645D6DDB46_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OC[C@H]2CC[C@@H](C)O2" | 21 | "49DD8CBBE8A4AED6" |
"7142C52A1D3F6693_243B70A6C3C60BFF_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC[S](OC)(=O)=O" | 21 | "49DD8CBBE8A4AED6" |
"485CAE61304A886B_A1722D2B9C1EDED0_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2COC(=O)C2" | 21 | "49DD8CBBE8A4AED6" |
"2A8D317F8CC06B0C_DD467755E5FA9DC1_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=CSC(=N2)Br" | 21 | "49DD8CBBE8A4AED6" |
"400BBFA03169288B_27949544946B8A2C_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2OCC(C)C2" | 21 | "49DD8CBBE8A4AED6" |
"6AC9EE0A447FD5C6_0E21147A535F6C3D_6031_DP" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2(CCNC2)C" | 21 | "49DD8CBBE8A4AED6" |
"9E2F9C54EF25E063_BAAE5A2FAFB1A0CD_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OC[C@@H]2C[C@H]2C3CC3" | 21 | "49DD8CBBE8A4AED6" |
"75940F6F04C81784_8C4B86763992B2D7_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC=C(C(C)C)C" | 21 | "49DD8CBBE8A4AED6" |
"98F97B01D7AE5201_484503049DC93D9F_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2NCCNC2" | 21 | "49DD8CBBE8A4AED6" |
"0D5216A45844646A_235CAC38FB5AFFDB_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=C(C=NS2)Br" | 21 | "49DD8CBBE8A4AED6" |
"88695026926A5DBD_B6116F51E7C80D22_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2CCN2CC" | 21 | "49DD8CBBE8A4AED6" |
"F417EA39EA36D50C_F3A7803E029CB71D_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OC[C@]23C[C@H]2CCC3" | 21 | "49DD8CBBE8A4AED6" |
"514488B26D42F8B7_8B55A1093EA29E94_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCC2=CC=NS2" | 21 | "49DD8CBBE8A4AED6" |
"C85D9DB70E4DAEE4_CFACB8D4E019D8B3_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCCCCCBr" | 21 | "49DD8CBBE8A4AED6" |
"E738198B2F0D6908_15937E1D5B7DBDF8_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCC2NCCC2" | 21 | "49DD8CBBE8A4AED6" |
"F0953B4442FA1155_E3F2732B0AAB5884_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OC[C@H]2CC[C@@H](C)N2" | 21 | "49DD8CBBE8A4AED6" |
"BAB375312F69151A_890A7C19B36D53C1_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OC[C@@H]2CNC[C@H]2C" | 21 | "49DD8CBBE8A4AED6" |
"4E404486178B2708_14ED2044A5F586E1_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCN[S](N)(=O)=O" | 21 | "49DD8CBBE8A4AED6" |
"2BBB30363F49CEF7_785F986C407358C3_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OC[C@@H]2C[C@H](OC)C2" | 21 | "49DD8CBBE8A4AED6" |
"410FF16D62E628C3_BED8FEC892D0E691_6031_DP" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC23CC(N)(C2)C3" | 21 | "49DD8CBBE8A4AED6" |
"3765EB80FD1F3F46_39457E9893816DD2_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2CC23CCC3" | 21 | "49DD8CBBE8A4AED6" |
"F6AA165372CB3713_10BF9A1F650047BF_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC(CC(C)=C)N" | 21 | "49DD8CBBE8A4AED6" |
"39075EF22C5371AB_C5FE8B498A40A706_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCNC(NC)=O" | 21 | "49DD8CBBE8A4AED6" |
"EBAC0684D1272544_77D674C30EF0DEF8_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCN(C)CCN" | 21 | "49DD8CBBE8A4AED6" |
"256BA08C445663C0_A71D3986F65C75FE_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCC2=CC=CS2" | 21 | "49DD8CBBE8A4AED6" |
"419CFB8245C2EF69_D22FCA64A0A797FF_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCCCCCC" | 21 | "49DD8CBBE8A4AED6" |
"AFFC4B8FFA5756F2_C992A5720A67A796_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=CN=NC=C2" | 21 | "49DD8CBBE8A4AED6" |
"7FAE93E0D00DDAB7_A81664C2DA7536A1_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=CC=CC=C2" | 21 | "49DD8CBBE8A4AED6" |
"4638D135C1C22347_1A34B8873084FC71_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=CSC(=N2)S" | 21 | "49DD8CBBE8A4AED6" |
"47BB2EBFAB1C7894_B91E667E0AC5EC05_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC(F)(F)C(F)F" | 21 | "49DD8CBBE8A4AED6" |
"8AE6D1511DE60BD9_3D5F4AC367EB13B7_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCN2CCCC2" | 21 | "49DD8CBBE8A4AED6" |
"0711A636CABBDC27_BA398C2F96FF77FD_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2CCCNC2" | 21 | "49DD8CBBE8A4AED6" |
"BDB459C21713C8D8_6CD50D389B219C58_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=CN=CC=C2" | 21 | "49DD8CBBE8A4AED6" |
"3E0099610DDD3157_F386362CE2CE94EE_6031_DP" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCCNC2CC2" | 21 | "49DD8CBBE8A4AED6" |
"3292A36BE2534D2E_3DC4FFF5ED069F3B_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=NC=CC=C2" | 21 | "49DD8CBBE8A4AED6" |
"3184870F77FEC5EC_C74F54D3A19653B7_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCC(C)(C)CBr" | 21 | "49DD8CBBE8A4AED6" |
"A804BC5EC5589068_EA50001797184887_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCC2CC(N)C2" | 21 | "49DD8CBBE8A4AED6" |
"25EBC1FA7D43A5A6_E2C457A259407915_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCC2CNCC2" | 21 | "49DD8CBBE8A4AED6" |
"7DEA57AE84334498_797D4491202B7E97_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC(COC)(F)F" | 21 | "49DD8CBBE8A4AED6" |
"F1A33742E629FF70_B3022ED63BF36020_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2CCC(=O)O2" | 21 | "49DD8CBBE8A4AED6" |
"04910E2D3E473919_FA1584DBBB2815F0_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=CC(=N[NH]2)C" | 21 | "49DD8CBBE8A4AED6" |
"87723B984F239B07_86218F73DA1F68DC_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCOCCC=C" | 21 | "49DD8CBBE8A4AED6" |
"58394D35031C47B3_9A7E201F9E930469_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OC[C@@H]2CCCN2C" | 21 | "49DD8CBBE8A4AED6" |
"57E292EDDF543F35_B19E8557AB92C549_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=COC(=N2)Br" | 21 | "49DD8CBBE8A4AED6" |
"806BECFDFF36F8C6_BFD2DC1F9E90FDB8_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2(CC2)C3CC3" | 21 | "49DD8CBBE8A4AED6" |
"3BE1858D4880864E_8522B1F47C932C8E_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCCC2(C)CC2" | 21 | "49DD8CBBE8A4AED6" |
"7573150EE8AABFE8_D130C264BC352873_6031_DP" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC(=C2CNC2)F" | 21 | "49DD8CBBE8A4AED6" |
"6AC9EE0A447FD5C6_11E3170256F071FD_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2(C)CNCC2" | 21 | "49DD8CBBE8A4AED6" |
"E0BD29B4550E8EC1_EFB40C789114E8FD_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCC2(N)COC2" | 21 | "49DD8CBBE8A4AED6" |
"A014091B1C0BDD65_419F387C5263B278_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC(CN)C2CC2" | 21 | "49DD8CBBE8A4AED6" |
"577F4F35D0B940D5_0983A3EE5A794E15_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OC[C@H]2OCCNC2" | 21 | "49DD8CBBE8A4AED6" |
"51E4C4B5989FCF16_5CC2A006528EECD5_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OC[C@H]2CCCNC2" | 21 | "49DD8CBBE8A4AED6" |
"5ABCB964ADCEA373_82E022B863D18CFC_6031_DP" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC[C@H]2CCCN2" | 21 | "49DD8CBBE8A4AED6" |
"C8D9B44147515ECB_275ECC403F9A23CD_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2CO[S](=O)O2" | 21 | "49DD8CBBE8A4AED6" |
"09D66E41A895F21F_50C4FED9092ED342_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OC[C@@H]2CCCNC2" | 21 | "49DD8CBBE8A4AED6" |
"347BA1717DC298CF_35C0CBFD1171F6A5_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OC[C@H]2CC[C@@H](N)C2" | 21 | "49DD8CBBE8A4AED6" |
"347BA1717DC298CF_81BD4479509885D6_6031_DP" | "CC(C)C(SC1=CC=CC=C1)C(=O)OC[C@H]2CC[C@@H](N)C2" | 21 | "49DD8CBBE8A4AED6" |
"E9F1C1781D2D7EEE_E936E3D120DADD6A_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=NC(=C[NH]2)C" | 21 | "49DD8CBBE8A4AED6" |
"776DFBAC15287EF9_DC4BC6467E42364A_6031_DP" | "CC(C)C(SC1=CC=CC=C1)C(=O)OC[C@H]2COC[C@H]2N" | 21 | "49DD8CBBE8A4AED6" |
"4770119C3F7E6516_677245600B59860C_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OC2=COC=CC2=O" | 21 | "49DD8CBBE8A4AED6" |
"D5123A7074D0AF38_9F6C22F4499161F9_6031_DP" | "CC(C)C(SC1=CC=CC=C1)C(=O)OC[C@H]2CCC[C@H]2N" | 21 | "49DD8CBBE8A4AED6" |
"215E8BD92A2B437A_A2FB42B203FB3F27_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCCC2(N)CC2" | 21 | "49DD8CBBE8A4AED6" |
"E7DB95A176943618_7DFF589B9D133D4B_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCC2CC2(C)C" | 21 | "49DD8CBBE8A4AED6" |
"0D13997DA4939817_B5A6040391547FFA_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC(C(C)N)(C)C" | 21 | "49DD8CBBE8A4AED6" |
"79512C07BF3C3133_7B9D9630E0B9163D_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCCNCCC" | 21 | "49DD8CBBE8A4AED6" |
"9FF2DA06CCE02AAA_82FD6C73137322C1_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCOC(CC)=O" | 21 | "49DD8CBBE8A4AED6" |
"E5E00EACDA22F791_BB4651D84486CEA1_6031_DP" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2C(CN2)(C)C" | 21 | "49DD8CBBE8A4AED6" |
"EBCAF332315032DA_C70BFDA41089E314_6031_DP" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCCNC(C)C" | 21 | "49DD8CBBE8A4AED6" |
"360F5688DCBB6C38_B0E7082ED100741C_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC(CC(C)C)N" | 21 | "49DD8CBBE8A4AED6" |
"EBD3CEC886DCE966_6CD224E5C5106ABC_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC(C(C)(C)C)N" | 21 | "49DD8CBBE8A4AED6" |
"476BB066C1ACC7BD_AA3AC6855CC23850_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=NN=C(Cl)S2" | 21 | "49DD8CBBE8A4AED6" |
"D6659521A85FC97B_73B66B8EE1F537C0_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCCC(F)(F)F" | 21 | "49DD8CBBE8A4AED6" |
"E94F1588BDC5A27B_EB786222A61444B0_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=NN=C(N)S2" | 21 | "49DD8CBBE8A4AED6" |
"148A7791A6D1823B_B8D909C7B570A142_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=NC(=CS2)C" | 21 | "49DD8CBBE8A4AED6" |
"7CE2C63ED56D765F_CC1CF5E821796E24_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=C[N](C)N=C2" | 21 | "49DD8CBBE8A4AED6" |
"9A7C8B2E162F093A_9772ED1ECA7A8F8B_6031_DP" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCNCC(O)=O" | 21 | "49DD8CBBE8A4AED6" |
"4422110D1F31933A_648ABF089BC12ED3_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2[C@@H]3CNC[C@H]23" | 21 | "49DD8CBBE8A4AED6" |
"31B1A6EA628F243B_DA9B77898053BFA0_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=N[NH]C(=N2)C" | 21 | "49DD8CBBE8A4AED6" |
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