smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
COC(=O)N1CCCC(C1)C(=O)OCC(C)(C)[N](=O)=O | A422630EC11E12A0_1D5F5F42C720E963_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCNC2=CC=C(C=C2)F | 80EEB29139BCE5D0_4304E8E43D6E583E_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC(F)(F)CN2CCNCC2 | 6628F68CA9063DDD_FF828F862D2BB239_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2C[S](=O)(=O)C2 | A653C20E662032ED_3649B1C376189463_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCNC2=CC(=CC=C2)Br | F7BF8FD88735F5B1_C439941D505BDE91_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OC2=C(C)OC3=C(C2=O)C=CC=C3 | F517E4C92727EC77_7D82B415C70C1A97_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=CC=C2)C(F)(F)F | 2B1EBAEDCD35CD91_F269C2A191504A61_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC(CC)OC | 3B20E2DD40BD1D46_B3602AE485A2AA67_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H]2C[C@@H]2C#C | 5B8F20EEDCC0CE1B_851F64B69A2E3877_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC(C(N(C)C)=O)C2=CC=CC=C2 | F5D0897696DE4B7B_9D57FB62C2B35D91_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC(C2=CSC(=N2)C(C)C)N | 0FD351308F3F7EBB_60AC7E4E06980913_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCNC2=C(C=CC=C2)Br | 3EA00F3F5D3D1CDF_7488167AF63B0063_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CN=C([N]2C)Cl | 43404D769ACCD0A8_8ADA8150756671BB_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)N2CCCCC2 | 873DC71D4165C3B1_0E6919BDD9A4DFE8_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCCCC2C | B47BFA27601F4205_DAFE3319AED3195E_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2(C)CC2Br | A1D7C3CA1B54FD7F_8EC5280021DEDC0F_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=C(C=CC(=C2)F)Br | 9A53ECA30B553FFF_DF9D07C19F6C81A1_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C)OC(=C2)C(OC)=O | 72817D1E754ED410_6D946356937BF33A_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCC(C)(C)C#N | 56F078E2A11C390F_5115353D7E462B01_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CN=C(N=C2)C(F)(F)F | DEFD4828704089DD_9972BD83B1585E5D_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCCC2(C)C(=NNC2=O)N | 067821B8BEF52CDA_FC1036882BEFD29C_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC23CC(C2)CN3 | 7E38586CF8072B92_CA5CAF3FD5AAB427_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCSC3=NC2=C(C=CC=C2)O3 | 413E39ED2AE544BE_36F49AA0779E4416_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC3CC2=C(C=CC=C2)N3 | BED4AD49C0CFC15A_C01DDF2F6CBFA990_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC3CCC2(CCCC2)CN3 | 68D43C1B1298B974_03A945B366323C2A_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCOC2(CN)CCOC2 | E2F62A4092F235DC_1581DC9130292001_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCOCCN=[N]#N | 6F0E42FEF419FA47_395B1B76AFD11ACC_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC=C(Cl)Cl | F326623C3B44E288_8A7FFCF78D806A37_6031_UN | 18 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCN(C)C2=O | EBC305F9A96E8BCB_D03FE5F0691115BC_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CC#N)COC2 | 7CB156B355625410_AA05FED50B505421_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCOCC2CCCO2 | 0CC082104C5070FF_ED3275D5CE5EA719_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC(N)C2CCC2 | 72239D3BFC06038C_A5E7E09112801DB8_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=C(C)SC(=N2)Br | BBB9FD8A040D580E_6B81BBCD3D8E33B5_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC(C2=CC=CC(=C2)OC)N | 604E19FC13D973B5_7329A460D18BC972_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCCC#C[Si](C)(C)C | C5FC71747A8DCFBD_DAEDEFE348D3A5F5_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC3=C(OC)N=C2C=CC=CC2=C3 | DE73FFFC163D2445_C928BF33762D1D28_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCCN=[N]#N | 12E7DB2305E95A5E_673E9D817E1CC751_6031_UN | 18 |
COC(=O)N1CCCC(C1)C(=O)OCCCN=[N]#N | 2B174B8A4FBF8935_976FD7E9D773E188_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=CC(=C2)F)OC(F)F | 44DE0B6D33D3837D_6A7235B4222E5613_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCOCCOCCCN | F163B8E403451A8B_0BCDFE26C0454B9F_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCOC2=NOC(=C2C(OC)=O)N | F52B0AD782191BD1_1C12B8E9B3B1DCFC_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)(C)CC(F)(F)F | 40C016AD4D5E0CB3_284CE12EFD86CE18_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC3CCN(C2=CC(=C(C=C2)F)C)C3 | 9966C3179B168AD3_B40D4FD73B538C95_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC2(C(C)N)CC2 | 7CA82A7F18FFC219_2573F173DF854787_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCF | 654E2594DDB6F538_F27DC1A11B5310C5_6031_UN | 16 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=CC=CC(=C2)C | E0339A5A0EDAE133_39DF4ADD62AFD2C9_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OC[C@H]2CCCO2 | EA44140445684870_3C9AE977EE4E0CD4_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC3=N[N]2C=CC=NC2=N3 | CB74AD86AFF61E21_F911F834A83D03A6_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCC3=C2C=CC=CC2=NC=C3 | 15D3798229C37BD6_062B9D149F986BBF_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCSC2=NC=CC=C2 | 10F3625D2528E250_3E4C006C831FE7F1_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(N=C[NH]2)C(F)(F)F | D336520723FBE677_3954FD586985B069_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C[N](C(C)(C)C)N=N2 | 3D2F46A7B987AD90_6575816D536D2A97_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCC(F)CC2 | E59C8B8C9AE70ECF_30639D96D0B34A64_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCOCCI | B57CDE9DD8DA3478_8E4A437E9CDBC160_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCCOCCOCCF | 75C694CD46CBCAC1_9EB3CD2615073392_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=N[N](C)C=C2 | BA558004C8CC7F14_E5C89CD50F868E39_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC3=CC2=C(C=CN=C2)O3 | 954FB2A2FFAD5944_8DC74552461ECC39_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC3=C2OC(OC2=CC=C3)(F)F | 5BABC736F15C490F_F14AF202C12D6923_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCC[S]2(=O)=O | B120A3C46CA14E97_8F3CBDC2D00B2BE5_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H]2C[C@H]2C3=CC=C(OC)C=C3 | E40573E27FE1DEEF_061704B47F9FF39D_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2(C)CC2(F)F | 485763C911A0CCD2_CDEE04F29AB502DC_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCC2NCCCC2C | 836B74C3D93FA462_DE65655A8F8590FA_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)C2CCCCN2 | 72C8E09751AB891D_2D64A668E2D57C0B_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C[N](C)N=C2[N](=O)=O | E4BE36149B97D6B5_4AFC3F50556FD2AC_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCCC(C2)C(F)(F)F | A324C03F38FD8871_802FD327B5599E1C_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)C2CCNCC2 | 33D6394B416A40BD_AD304859B03F25C6_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(OC)C(=CC=N2)Cl | 223EFAA4CF2BD765_4C69A3F815463BE2_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCC2CC2(Cl)Cl | A6958187C005CCEA_339425A7E9AEB6AA_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OC[C@H]2CC2(C)C | 722DC9E8BF89A06A_F6BC7ADF6D931E65_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CCNC2)C3=CC(=CC=C3)F | F86BCA8C6D61AAEC_E5CB31C2BAE70235_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)(C)[N]2C=CC=N2 | 85D0FA50C81DAB1C_DD853D25E2AF621D_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC23CN(CC2)CCC3 | 048717B882053D0B_81498CEA47C4B529_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2OC3=C(NC2)C=CC(=C3)F | 4EBF1AA30779D0A9_8BA7561F30696CCA_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=CSC=N2 | F98E20AC3A3FDB7C_EE9D763A2E6FB9F3_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H](C(OC)=O)N | 6572912FDD7F154E_F267125BAFD5224A_6031_DP | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCC(N)C2=CC=NC=C2 | 677EEDB37ACFA6B8_25ADC2AD70B183F4_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OC[C@H]2C[C@@H](C)NCC2 | 8D77798DBF98196D_EAEE24EB6501BACF_6031_DP | 21 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H]2CCO[C@H]2C3=C[N](C)N=C3 | 5936EEE63E1C6BD8_92821D1124ABEA48_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCC2NC3=C(OC2)C=CC(=C3)F | F934908EA921BEDD_3EC9ED07FD8FB16E_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NN=N[NH]2 | 92948242081AB03C_03C366D81B82C554_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=NC3=C(C=C2)C=CC=C3 | 473AB97A7D75D623_63BC93575BEF63ED_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC=CC=N2 | 3A16B3B8460AB2E1_C4BF5B3F6796F3F0_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC3=NC2=C(C=CC(=C2)C(OC)=O)[NH]3 | B19218E36C8FB8B0_D390A9AF8F893EDC_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=CC(=C2)N)Br | 390EAD99C5742294_0BB693E28A04A454_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H]2CCCO[C@H]2C3=CC=N[N]3CC | 2DE8DE24DCF02777_8BF048DA78380CE9_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC(NC)C2=C(C(=CC=C2)Cl)Cl | D7CC517D3B955F2E_0418A94D87661D76_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC=CCC | 73ECFAABF481AAEC_8E012286A24022BB_6031_UN | 18 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=N[N](C(C)(C)C)N=N2 | B96D5279D6CF138B_747E3C8E2E30B13D_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H](C2=CC=CC(=C2)OC)N | 1B54797F8500B038_04DA104123EAEB3F_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC(N)C(F)(F)F | 5975499E59CB6BC8_B19EFC47793EE3A8_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2COCCN2 | 762F6F90CD89DF5B_1408F90A9D9ECA99_6031_DP | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)N2CCOCC2 | F64B86185CAA6DF6_299BEA26E18CA728_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC3CCN(C2=C[N](C)N=C2)C3 | 22E04921B08D8B9A_3B96C9BA40D982D6_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OC[C@H](CC(C)C)N | AB28EF06E9FDB177_ED31276E76F5231F_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC=C(CC)C | FBEA8B63D03066C9_4CACDE7DAD3645BA_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC(CC)N | 2C9167A7D38422B5_22B8C9AE19B72B62_6031_UN | 18 |
COC(=O)N1CCCC(C1)C(=O)OCC(N)C2=CC=CC=C2 | 53CFF8168A2B2A80_4BA86196228BC368_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(C=C2)OC3CCOC3 | D63E306928AF4229_2447B9897158B039_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(OC(COC)C)C=C2 | 5A52F903A335695F_6632B2A418CC7656_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CN=C(C)O2 | 76548449EEA6B2E8_89B4C0068F639560_6031_UN | 20 |
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