product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"6E36ED8F6ABD3D29_7ACFA88CD990435A_6031_UN" | "CC(N)(C(=O)OCCCOCCN)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"D784B430B45E9DD3_7458AA3027F9F216_6031_UN" | "CC(N)(C(=O)OCC1(N(C)C)CC1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"372D171F133D9F8B_DC06BDA2F5FB8D8C_6031_UN" | "CC(N)(C(=O)OCC1CCOC1C)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"11B04B3C445D5E4D_E15DCD8B5A2CBBAB_6031_UN" | "CC(N)(C(=O)OCC1=CSC(=N1)N)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"0946D56E14A3F07F_A94EBC6AF40B8F8D_6031_UN" | "CC(N)(C(=O)OCCN1CCOC1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"8ECD0156E41024EA_55C557524D8F95F9_6031_UN" | "CC(N)(C(=O)OCC(COC)(C)C)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"80BA260A4990222E_DD8C0BA14D14DA6A_6031_UN" | "CC(N)(C(=O)OCC1ON=C(C)C1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"F184F415E20DF0EE_CE7F783E44E2D78E_6031_UN" | "CC(N)(C(=O)OCCOC(NC)=O)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"1B9785C57E4F6479_405AE91A558073D2_6031_UN" | "CC(N)(C(=O)OCCCN(CC)C)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"84154F05FB03931F_60300687FFB76DE6_6031_UN" | "CC(N)(C(=O)OCCN(CC)N=O)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"925D026F797B9CA4_606D969B432DF163_6031_UN" | "CC(N)(C(=O)OCC(C)CN(C)C)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"A34CEB7884538103_61894FA6B46344BC_6031_UN" | "CC(N)(C(=O)OCC1=C[N](C)C=N1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"E6793EE6719D22AB_F0594EB183F76AA4_6031_UN" | "CC(N)(C(=O)OCC1=NC(=C[NH]1)Br)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"8A27E41EABE0A20A_3DC6FF9B0CB4E4DA_6031_UN" | "CC(N)(C(=O)OCCC[S](=O)(=O)F)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"0360488B0B7BE519_B3AD51BAAEF81D2D_6031_UN" | "CC(N)(C(=O)OCC1=N[N](C)N=C1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"608838E109581BA1_B37B6144AE310AFB_6031_UN" | "CC(N)(C(=O)OCC1=CSC(=C1)C)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"B3AB334DCC550602_3E997F46FBA1460F_6031_UN" | "CC(N)(C(=O)OCCNC(CC)C)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"C102996BA5E2FE2D_35EE41598BD25865_6031_UN" | "CC(N)(C(=O)OCCCCCCF)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"B5ABC7A2ADAC851C_0D478F914110674E_6031_UN" | "CC(N)(C(=O)OCC1(F)CCOC1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"DE3989A2C9E8E9C6_29EACD1B8AF49F23_6031_UN" | "CC(N)(C(=O)OCCC1=N[NH]C=C1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"60A40E72D490FEFA_0AF5168E3EC5EFC6_6031_UN" | "CC(N)(C(=O)OCC1=CC(=NO1)C)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"DF3EC3FB7D21B8A4_10E1AD6B9CE8CDF4_6031_UN" | "CC(N)(C(=O)OCC1CCCSC1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"784CA80AF54F640C_BC8AD821FE684608_6031_UN" | "CC(N)(C(=O)OCCCC(C)(C)C)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"34EB2E0F07EC03BE_0145544E99A63A8F_6031_UN" | "CC(N)(C(=O)OCC1=C(C)N=CO1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"77B9CE4DB359D7A7_43E3D15DAF3DD953_6031_UN" | "CC(N)(C(=O)OCC1CCC1(F)F)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"540DA1F0653CD1CF_33373AB097861795_6031_UN" | "CC(N)(C(=O)OCCCCC1CC1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"D1385BC3B9B36F37_D391EA50BE87F152_6031_UN" | "CC(N)(C(=O)OCC1(NC)CCC1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"7DEE287B37BFA54C_D36E433C740FC652_6031_UN" | "CC(N)(C(=O)OC[C@@H](COCC)N)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"71561192166AE030_49D76493DBEF3BC9_6031_UN" | "CC(N)(C(=O)OCC(OC)C(C)C)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"0A413CAD2958729F_705B6717C201DF78_6031_UN" | "CC(N)(C(=O)OCC(C)(C)CC=C)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"B11E3A2C0B95397E_6051FEBECC300A87_6031_UN" | "CC(N)(C(=O)OCC1(OC)CCC1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"1E0BD5AF2E70D70D_973939B75C4869C2_6031_UN" | "CC(N)(C(=O)OCC1=COC(=C1)C)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"61A6E2FF54E50EDC_1F145B60BCFDCD7C_6031_UN" | "CC(N)(C(=O)OCC(CCC)OC)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"F25DB00F859F708F_C6D5C7FBAF8C832E_6031_UN" | "CC(N)(C(=O)OCC1(CNC1)C#N)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"0BF34CE1D0B577DD_36E7613D4F52DB7E_6031_UN" | "CC(N)(C(=O)OCC(C)(C)CCN)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"B88CA91F19A768BA_79B5BD38F23DB1B2_6031_UN" | "CC(N)(C(=O)OCC1=CC=C(C)O1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"CF4CB103495FFC32_F24F133773D034E6_6031_UN" | "CC(N)(C(=O)OCC(CSC)(C)C)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"FD22D5ACE6BE532E_0960FB8D67C4E61D_6031_UN" | "CC(N)(C(=O)OCCC(N)C(F)F)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"B61CC16E149CED38_DAE2C8AF53053D46_6031_UN" | "CC(N)(C(=O)OCCCCC(C)N)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"030AADB553716822_97991A8AB911C715_6031_UN" | "CC(N)(C(=O)OCC1=NOC(=C1)C)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"F9C04B34BF15C129_C54792955054CCFE_6031_UN" | "CC(N)(C(=O)OCCC1CCOC1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"6D1854574769856A_997F9A0EE1C1D217_6031_UN" | "CC(N)(C(=O)OCC1CC(F)(F)C1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"ACFD0DB65C585D45_5080444E4FDFD89D_6031_UN" | "CC(N)(C(=O)OCCCSC1CC1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"9439990A919144DA_7703AC3B7EC35ECB_6031_UN" | "CC(N)(C(=O)OCCCC(C)CN)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"6B10E6E89B8AD64B_B8CB9F28A66E3AD1_6031_UN" | "CC(N)(C(=O)OCC1=CN=C(Br)S1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"26A6424796F1D93B_FD9986FE0F82764E_6031_UN" | "CC(N)(C(=O)OCCOCC1CO1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"7E72BDD105D3776C_EA8D2CF29AA6B66C_6031_UN" | "CC(N)(C(=O)OCC1=CC=NC=C1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"33A0A8D5F165F26E_9791C7BB9D2819F9_6031_UN" | "CC(N)(C(=O)OCC1=CSC=C1Br)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"35FC23AE3233E11E_401ED39C1BFF1F63_6031_UN" | "CC(N)(C(=O)OCC(CC)(S)CC)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"E76692A21D756168_7DA08CEE8DB823C9_6031_UN" | "CC(N)(C(=O)OCC(C(C)C)ON)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"FF83284A47E9ACFB_1EE7CC445FC131B5_6031_UN" | "CC(N)(C(=O)OCCC(C)CCN)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"22E4CECED0E888AF_53D7E2D572C3B06B_6031_UN" | "CC(N)(C(=O)OCC1=CSC=C1C)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"68CEF9F571251793_F0EC20BADA7E33E4_6031_UN" | "CC(N)(C(=O)OCCSCCOC)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"AD419E25409A227C_B81E3AD7FA8EF523_6031_UN" | "CC(N)(C(=O)OCC(CN(C)C)N)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"83F364DF1A91423C_666B4FC04C2CB024_6031_UN" | "CC(N)(C(=O)OCC(C(C)C)(C)N)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"7D285ACFD525E6C5_9F6EBCB2090B7024_6031_UN" | "CC(N)(C(=O)OCC1=CN=N[N]1C)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"A1620517577E0139_683230C74B27BCE0_6031_UN" | "CC(N)(C(=O)OCC1CCC=CC1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"0625065C20A6ECDB_225DFFA91398E885_6031_UN" | "CC(N)(C(=O)OCCC1=CON=C1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"789A09B47825FBDC_1F83B4ED325BA4BF_6031_UN" | "CC(N)(C(=O)OCC(CNC)(C)C)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"58A66627C80F816D_C305289E7A734A45_6031_UN" | "CC(N)(C(=O)OCC1=NC=N[N]1C)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"79D2FB3E3CE5159A_A46B8B5B33ED9B2E_6031_UN" | "CC(N)(C(=O)OCCNCCCC)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"90A8BFE7BA93C889_7F4D4649EF0BE2E5_6031_UN" | "CC(N)(C(=O)OCC1=CN=C(Cl)S1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"10D1CE024D843C72_0E7B2531E9F07F20_6031_UN" | "CC(N)(C(=O)OCC(C)(C)CC#C)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"12271B58E0E3183D_03CE2066A317DEA7_6031_UN" | "CC(N)(C(=O)OCCC1(CN)CC1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"D5D490AA24E52A14_64D2728A7957E154_6031_UN" | "CC(N)(C(=O)OCC(CC=CC)N)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"43AA855C085C4837_AEF2433D13F8E4DC_6031_UN" | "CC(N)(C(=O)OCC(C(C)=O)(C)C)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"130275C3BD4B3854_3420E05316F38406_6031_UN" | "CC(N)(C(=O)OC[C@H](C(C)(C)C)N)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"6B9C6444C80E920B_0EC9C67621FCE243_6031_UN" | "CC(N)(C(=O)OCC1=C(C)OC=C1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"54B5FC2F11E89C71_8BA7F327C7DF9536_6031_UN" | "CC(N)(C(=O)OCCC(CSC)N)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
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"2D98F982BDFABB39_D3BDD69730881740_6031_UN" | "CC(N)(C(=O)OCCCCCOC)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"CC73FFD5FB80786B_122AA2AF493F49C3_6031_UN" | "CC(N)(C(=O)OCC1(CC#N)CC1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
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"157C5DA2E9FA24D5_2FFB2EF1ADFEF27E_6031_UN" | "CC(N)(C(=O)OCC1(N)CCCC1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
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"B813BB60737DD546_2A9D43D56DAB0631_6031_UN" | "CC(N)(C(=O)OCCC(COC)C)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"35E4690F4A701EB9_954637C3E8340DE9_6031_UN" | "CC(N)(C(=O)OCC(OC)(C)CN)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"D5B69D129CEC591B_6A27B327F65027E7_6031_UN" | "CC(N)(C(=O)OCC(C(CC)C)Cl)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"01A2C297A6663BC7_A5B80A90624E7A98_6031_UN" | "CC(N)(C(=O)OCC(CC#CC)N)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
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