smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
COC(=O)N1CCCC(C1)C(=O)OCC2(C)CSC2 | D995B1733FF57C99_A78504FA7FE62800_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCCCCCCCCCCCNC | 1EFF9D4F8046C26A_6E297FD7B1158562_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCCCCCCCC=C | C9A1F7B70EF5543F_3257D797C39940B9_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CN=N[N]2C3=CC=CC=C3 | 4FDA13D77A4A333A_B115CB32B73A600D_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2N(C)C(OC2)=O | 455381E4E281BF9B_CE116FBAA4299CA7_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCN2CCOC2 | 9DDF0AE4D0E471BE_99C99CC42D1BAB6E_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC(COC)(C)C | FE88307773F90654_654277FC949FB11A_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC[N]2C(=C(N)C=N2)N | 8149DFC91E58EF60_393E9AE8EB019A5E_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCC2(OC)CCC2 | C5570394165435FC_86180202CC49E55C_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCCCC=C | 1618AFE16E66A1E0_4B749FC94613E036_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCCCC2=COC=C2C | D8415ED4151B2CFF_850B402A4A9271BB_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=C(C=C2)C#N)F | B92DFAF195B0CDF2_192DFE52F8F4304F_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2ON=C(C)C2 | 9A9C88F763419E08_ED0B2B0F9404FE89_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC(CN)C2=CC(=CC=C2)Cl | D0DC79172187FF3F_B9A45B91A8F87D08_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)(CN)C2=CC=CC=C2 | 961AD52201FAA3F2_929D3C7345AF6302_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCN(CC(F)F)CC2 | 29DC39D6F145DE20_57DE3375FD605D6A_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCC3=C[N]2C=CC=CC2=N3 | 50071D5AA4460443_4C8D255CBDB82F72_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCOC(NC)=O | F7D43958C126A68E_FEF858909DF2F36D_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCCN(CC)C | CDE772F6351C791A_70DDC9B48C905731_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCN(CC)N=O | E7E8EEBB9AE4759B_50B7262926A74905_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(OC)C=CN=C2 | 732F65626AE8CB3E_550D023907B96968_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=C(C=C2)Br)C(F)(F)F | 069750A1FBADC737_E5867103D9CC7B8B_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)CN(C)C | 8CBB571C3632CCBB_50EAB6359A3DD580_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C[N](C)C=N2 | F675427A5BE19725_510E6F086D73605F_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCOC2(CCOCC2)C#N | C9DC7D0193A1037D_AE8AB3D599B6411A_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC(=C[NH]2)Br | 310B0750AA44AEAC_C0DE6E1F5AE74E47_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCC2(N)CCCC2 | 80E26DB9CBC98835_3551A1B931FB8619_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC3=N[N]2CCCOC2=C3 | 6C9C0934964AF68F_623AAA70EF37169B_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCC[S](=O)(=O)F | B49C482212F9750F_0D41DF35D5A4C039_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OC[C@H]2CC[C@H](CC2)C#N | BD085CB9A91A1339_F42E9EA980E5D63A_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC3=CC2=C(C=CC(=N2)Cl)O3 | 2EEFC5AB1264C2D9_D2676512BA35C66E_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(N=CC=C2)N3CCCC3 | C004B754BCB931BA_CC0BAAB32C27C1F6_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)(C)N(CC2=CC=CC=C2)CC3=CC=CC=C3 | 673CCDBCECCBA041_A369F8FC3860D8F5_6031_UN | 32 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H](CC)NC2=NC=C(C=C2)Br | 2410720F2FA220AD_8E7FF69A6BA79746_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCCCNC2=NC=C(C=C2)Br | 947EE2BB8237C4CF_6C69E0A9C3AD7F95_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC(N)CN2CCCC2 | D60B5A14F23255E2_9ED3EFBBCC6E0727_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC(N)CN2CCCCC2 | 715F7876DF158D08_95E6E9F9D895E7C2_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=N[N](C)N=C2 | 7F6FF69C77312CEA_832A711477E839CE_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCOCCOCCN | 68DF77973681B2E2_74E77C013523728D_6031_DP | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CSC(=C2)C | A7D9AB6AC8BBB818_83FC41EA77212E18_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC=CC2=CC(=C(C=C2)F)F | 013A68406468F702_7560F53BFCC7E5D2_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCNC(CC)C | A0CB7DCCDB04A275_0E1E5FE822B162EC_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC=NC(=C2)Cl | 0E92C591C4F9D835_181923378844202B_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(CNCC(C)=C)O2 | 96EB2FE1B94F1896_560C285D8487B96C_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCN(CC2=C(C=CC(=C2)C)C)CC3=CC=CC=C3 | FDA80E946C4B4FCD_8610EE3D2CED0725_6031_UN | 32 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC=C(C(=C2)Cl)Br | E2C7CF1B3A8CD329_A5A040D6B4A4A275_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCCCCCF | 46AF05979CFC99E3_056961F752C27C86_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCCCCCCCN | C429B36D54A3A3FB_59330F85E49C05A9_6031_DP | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCOC(C)(C)CN | 2718DAADF7B7D836_299F076E6E942F93_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H]3C[C@H](NCC2=CC=CS2)C=C3 | D7F78E57A3E01571_6EC4E87F410B85C0_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCCCNC3=N[N]2C=CN=C2C=C3 | 9A6D6FDB378EC549_0DAE6CB2667A6046_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC3(C(N)C2CCCO2)CCC3 | 9334DEBE3D557533_1716C369E0B0B714_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2(F)CCOC2 | 4A7A6B1D98C15896_3DC0AF3F980043AD_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCNCC2=C(C=C(C=C2)F)C(F)(F)F | BBF44BA5552AC04E_8F670AC10DD0428D_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCC[N]2C=CC3=C2C=CC(=C3)Cl | A88D3FABDC4F72BF_5F9E77B8CC35B184_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=N[NH]C=C2 | 2F38DA4FF94F999C_196DEDB553E4BBC0_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCSCC#C | C80085CA3C136D0B_99047A54BC941E79_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)(C)C(N)C2=CC=CS2 | 380385347FCE22D5_6B249ABBAEA28161_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OC[C@H](C)NCC(C)C2=CC=CC=C2 | BE62F2E6CED9831B_3201ED7FB9D6C3D2_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCCC(C)NC2=NC=C(C=C2)Br | C931251A751EBE60_300F742EDCA0EED9_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=NC=C(N)C=C2 | 13AF9E8CE6F7763A_0C089910F12D293A_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OC(C)=C2C(=NC(=C2C)C)C | A05905661889E4BC_72D2A92CB2FE165D_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C(=CC(=C2)Cl)Cl)[N](=O)=O | CD01733A5A398FCA_BA696CC0D43E30C8_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)(C)C(N)C2CC2 | 76AD9885306D64D4_21AE57F442B956F4_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=CNC(N=C2)=O | 30D7945565D5A715_1B34B3AA9209D587_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(N(C)C)N=CC=C2 | F08813A8C76D1A93_A68CD0E13D7C2502_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=NO2)C | 3F0755284C2A0571_3A723620E7D5CB25_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCCSC2 | 8BE50631C61EE999_20668DC545F8E917_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCCC2=CC(=CS2)Br | DC44ED6224B0C931_4C31649FED4E7A18_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=C(C=C2)Br)C | DF0037E6A807177C_764887F75C034600_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C([S](C)(=O)=O)C=C2 | 7A9419A8960D05CA_690928ADAFD81E35_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(OC)N=C(C=C2C)C | 77E68CD106BE98C3_981C1FF0DE75FC6B_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)=CC2=CC(=CC=C2)C(F)(F)F | 19522EE15E2B537F_0A793EB35CB8ACF3_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=CC(=C2)SC3CCN(C)C3=O | DE05A21B270C01DE_C3F69AA07BC1C3A6_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCCCOC2=C(C=C([S](C)(=O)=O)C=C2)N | 311F59A79189DF8C_5BB05F90A5980A01_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCCOC2=C(C=C([S](C)(=O)=O)C=C2)N | 4134E3E4C6C9FC7C_FE7FC67C5CCD6684_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC3(C)CC2CC2C3 | 9BF3FC6D1368B6E8_59F3D0A47CB5F1F6_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCCC(C)(C)C | A441EC7B9FBBAA7D_8C0DF88F277862EB_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C)N=CO2 | 0652FE6E4DD908EF_31C274E040B61E6C_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCOCC=C | F256BBDC790706CF_CD9166BAA99C37A2_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC2CC2(C)C | 4E81C929FA9AA3EC_CF3DA38AEBD17CDE_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC(CC(OCC)=O)N | FD6696221DD916BD_FF68531687E23F93_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CSC(=N2)C3=CC(=CC=C3)[N](=O)=O | 398168F9F83F9447_134DECFF8D4505F7_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCCCNC3=N[N]2C(=CN=C2C=C3)I | 921D58151F17969B_C7D1D0FE0062276E_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=C(C)N=CC=N2 | B7E157851491FAAE_CE4BACC947612DDD_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCN(C2)C3=C(C=CC=C3)Cl | E9BC9DF00A24D3E4_D314EAACFA3DA3B5_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC(N)CC#C | 1B382213D3E8E6D4_EE014934B92B3F53_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC2(C(OCC)=O)CCC2 | D300972C66820A12_B6216B95A86A2134_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(N=C(CCC)O2)C | 32A779EAE77FDFDA_6059CA485A6FA33C_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC(CN(CC)CC)(C)C | BA16385944DC940B_F7EAA9BC74A62829_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=N[N](C)C=C2Br | B4FA922F82E1F91B_621E3F92E8D581B0_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(N=N[N]2C)Br | 4E0E00132F06460A_7C07D62A55473906_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCC2(F)F | 2AE5D29D6B1016CB_7364F1F3762DFDB0_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC(N)C2CCCC2 | 304D363CD401CD9C_2555216AC20A7DCE_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCCCC2CC2 | 29FBB9A18CB837EB_03B01A1E4E963376_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2CNCCC2(F)F | E148718B21661E7B_04DC78C053B55C91_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCC#CBr | E4C17838DBE95E3A_BA9267448FEFABC4_6031_UN | 18 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=NC=C2)OC(C)C | 599E40840E04F4EB_9C2721436E9EF3A5_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C[N](C)N=C2Cl | A6D282C643A7840E_00F745E3763B11B7_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC[N]2N=C(C)C(=C2N)[N](=O)=O | E596DF4B41CCA282_A323F44296194386_6031_UN | 25 |
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