smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC(C)C1=C(SN=N1)C(=O)OCC2C(F)(F)C23CCC3 | 11EE9C62EFA67228_2A503819AE8D25E5_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCC(C)(N)C(F)(F)F | 220E47CCFBA06C88_B08663B6809EF873_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CC(=C(OC)C=C2)OC | A2B04C284C724419_7F800E7F5551FB8C_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCC[C@@H]2NCCC2 | 56C70FDEAE983227_40266081323068A7_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCC(N)C2=CC=C(C=C2)Br | 920AD4CA1A0A9F44_E30BC5B6CF2EBD08_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=C(C=NC=C2)F | B07AA89BE449FC0B_8BC932DB302EB825_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CC(=C(C=C2)F)Cl | CCBF870E82D9047B_345033BFD182749C_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCC(C2=CC=CC(=C2)C)N | 34D91D384511A296_4C4D77A3F77D4377_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC3=CC=C(B2OC(C)(C)C(O2)(C)C)C=C3 | D19AC926A1B89B95_25EBE82AA0231720_6031_UN | 27 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(OC=N2)C3CCC3 | 1E7229AD31EE9DDC_EF12C858AED47DAC_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCCNC2CCC3=C2C=CC=C3 | 32D25DF6431043B3_95890B4C8DA4BEAD_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCCCC2CCCC2 | 48CEFA8D3DA39A62_00B1F682958CDEE9_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=CC(=C2)CN)F | F73BF261CBF37B67_D2CDE7E41431B9A5_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCC2(CCN(C)CC2)N | F6E3E372DB1036EA_E25DB54485D6543C_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C[N](C)N=C2C3=CC=C(C=C3)C#N | 818EBDC863708242_FACBC2A3FD60B1C9_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCCOC2=CC(=C(N)C=C2)C(F)(F)F | 7F0E66BA5C4332E6_405929B33A567A4E_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCCCNC(C)C | 27E93A40624ADD90_8738024FAF305A9C_6031_DP | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=CN=C2)C(F)(F)F | BF6D789515E0EBA0_F30A463062A9A627_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCNC2=NC3=C(C=C2)C=CC=C3 | EE2C33E0074BF10F_9141B472FE285FD1_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC(C)C)N | EE071AEA9ADD47F9_F0D4F7C56EB9CD94_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC(C(C)(C)C)N | 36213731E99B057D_2CE1DB0E7AA9D334_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCC2CCCCN2C | 0AD6D46885C7A7EA_A9A13B433B7EF081_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(C(OCC)=O)N | 29E07BC70D4318AB_B5E6DC62E1AD3C75_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC3CCN(CC2=C(N)C=CC=C2)CC3 | E1E7DD1ABC3FDFF0_EC43D00CD00F33E6_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=CO2)C(OC)=O | EAE31F3047142437_253D01A89C8C4B7C_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)N(C)C | 63A1A021ADA95557_F689DE88FAA07AC8_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC(CN)CC2=CC=CC=C2 | FF9FC3EC96DFF361_2FCEC9C0095FADF4_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC3=CC=C(OC2=CC=C(N)C=C2)C=C3 | 3E3F55301933E032_2F14623A67A3D333_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCCOC[N]3C2=C(C(N=C(N)N2)=O)N=C3 | DECAEDCD3CC9D8C6_C745187C30E9BBA4_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCCN(CC)C2=CC=CC=C2 | 3C27256141C3F27E_580C04323522CD13_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCCC2=C(OC)C=C(C=C2)Br | 51A385FAFD19F18B_57EA17FB507DD915_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC[N]3C2=C(N(C(N(C)C2=O)=O)C)N=C3 | 01FBA07973381C8D_6E5442CDE2510EFC_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)NC3=NC2=C(C=CC=C2)[NH]3 | 7D913E74AAED5010_D82CB7B91607BC5A_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC=C[N]2CC3=CC=CC=C3 | 406FAB3F30626190_EEF690FB7AEB19F9_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=NC=C2)OCCOC | 3B92049E4EB03FE1_D3F6ADC6AC95A99F_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC#CC2=C(C=C(C=C2)Cl)Cl | 1F623244CB58AB2A_415EF8889DBAF1AD_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C[N](N=N2)C3=CC(=C(C=C3)F)Cl | 9A8170AF35371015_E9D82EC5803CE3EF_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(N=C(C)N=C2)C | FDF68942C5141B20_AE4EF6C224DC8B2F_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCN3C(=NC2=C(C=CC=C2)C3=O)S | B7C66AE10BDC5CCD_B1F2F001B54E95D7_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NN=C(Cl)S2 | B0487554627410B5_EA09396EE37B81D8_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC3=C2OCCC2=CC(=C3)Br | E154674A38D4C6CF_8B64E3110F768071_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCCC(F)(F)F | 31BD9D4482FD57B2_338594655E4C8E48_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCCNCC2=C(C)C=CC=C2 | B8AE4C1B6B25824C_91EF95A8C68FE934_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=CC(=C2)SC(N(C)C)=O | 71FBD1E9C9B9C9A9_AF2647C9808BE9D3_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCCNC2=NC3=C([N]2C)C=CC=C3 | 3F1D5C10A7F53852_B1A7DC36BDD18E36_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCCN3CCC2=C(C=CC=C2)C3 | FD8655CABE14672B_CE8D464D12C334BB_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(N)C=NC=C2 | EABD73466A376243_C426B9BD86383AB2_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCN2CCC(C)C2 | 200B453BF75AF862_FBF66491F1CB013D_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2CNC2 | 2E7E0ABCFA8B738A_A020C566ADC156FB_6031_DP | 16 |
CC(C)C1=C(SN=N1)C(=O)OCC2(COC)CCCO2 | 7CD0A3573EDF0E64_21AAF434EE5A4ED4_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NN=C(N)S2 | 40C2910F18A004AF_AB4B9DC919ADFD38_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=CC(=C2)F)C#N | 027D4572B26B384C_CA62C6BBDD1F7F1E_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=C(C=C2)[N](=O)=O)Br | 1FDE971CA6979E50_E69A77216FF31C83_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCN2CCN(CC2)C3=CC=CC=C3 | 196A1A239EFB6DFD_5400561F139FA79E_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC(=CS2)C | 46CE6E25D0CF355B_F8EAF62C0AC918CA_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC3=C(C(=C2)Cl)OCCO3 | E2E6E217F82D2EF6_C4960EEE67B87358_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CC3=C(C=C2)COCC3 | 67FAADE9D21161D4_CCF75CD490C69F44_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCNC2=C(C=C(C=C2)F)F | 9B2DEC58ECF95C9E_2C312659AEB500F6_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CC)CCCN2C | 8BADABEE5A22DC6E_27E3B2221009E373_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=CC(=C2)N(C)C | 55545C6FFCAE1C46_FDF5AE9A25A3EC0E_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC)NCC2=C(C=C(C=C2)Cl)Cl | 3B300D1FC6812F5D_A68A9C2AB6EFC0FB_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC2=CC=C(C=C2)F)C#N | 241F58065226D3AA_26E0002E3493B5D0_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCN2CCN(CCCCN)CC2 | 0315D4747A82A4E6_CA122A1AD49859C6_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC3(N)CCCN(CC2=CC=CC=C2)C3 | 61B43A5CE16E0E87_1E87D0F84301C550_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCCCN | 3A52A1ED3210AD42_852B3D8D7D07A928_6031_DP | 15 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CN=C(C=C2)Cl | 75867639450B623B_914A2CC9D0A67B9C_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC3CCCN(CC2=C(C=CC(=C2)F)F)C3 | ACCD4189D7100226_3AA5AC2D452D3B4E_6031_UN | 27 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=C(CN)C=C2)F | 40483A22E7DD964F_808D7B952EF71953_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=N[N](C=C2)C3=C(C=CC=C3F)F | B8F3DF7431876AD7_EBE6D33DD45C365D_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCCCCCCCCCCCCCCCC | D8066067914AA46D_DB689B09D74EF746_6031_UN | 27 |
CC(C)C1=C(SN=N1)C(=O)OCC[N]2N=C(C(C)(C)C)C=C2N | A4E6ED11A55A40D8_DB68905992796222_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(C)C2=CC=CC=C2 | E4475D4EDA394FC2_82F527BED5B77BB5_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2(NC)CCSCC2 | 8CD9ADB37F1F893E_D5459DE6C4B99B8D_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C[N](C)N=C2 | EC0281FFF76907DD_8C2F0A039EC0D7AC_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC[N]2N=C(C=C2N)C3=CC(=CC=C3)Cl | 9541BB562A093161_B681A1C57EA1FFD4_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC[N]3N=C(C2=C(C)OC=C2)C=C3N | C6DB565627718662_49CF52F55163FACF_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC3=C2C=C[NH]C2=CC=C3 | 8DC293D9400BAE2D_52BAA0A2A0821AD5_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCN(CC(F)(F)F)CC2 | 32A663245AABD761_1DD40020A6CA825C_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCNC2=CC=C(C=C2)C#N | B896CEBDCA6D70D1_AD82C6D7C640C0A3_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H](C(C)C)N | 29EA13D4B98A0BF6_35BCA579872185F5_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCCN(CC(F)(F)F)C(=O)C2CCCNC2 | A345D8A3F850BEF8_B1595C40FECB223C_6031_UN | 27 |
CC(C)C1=C(SN=N1)C(=O)OCC2NCCC3=C2C=CC=C3 | E3FB6698403617F1_8CDCC29F38A816F5_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCCC2=C(C(=CC=C2)F)F | B26F4146B8E08804_2621CC26495FD657_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCCC(=C)Cl | AFDF5A010803F336_BEAE9191B7BD5CB3_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC3=NC2=C(C=CC=C2)[N]3CC=C | 6FB11E572305519A_DBA74B2A3C58A6DA_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CC)CCOCC2 | 81845A3B33EDD5DA_3ECC3D004E65B505_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(C=C2)Cl)C | DBEBA88A9422553C_41A392897E138612_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(N)C2=CC=C(C=C2)C(F)(F)F | 8BB8233CC3FA3BB6_52046157F91ED353_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC3=C(C=C2)N=CC=C3 | 0225092974413A15_11B7A2653D393B67_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C=C2)OCC3=CC=CS3 | A3C1014498F54A55_75E47289FB1F90C8_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OC[CH]=[C]2C[CH2]C2 | A8C91F87BB5D7C04_F6BA1D762E8D2E57_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCCCOC2=CC=C(C=C2)F | 3A7B9F6E6145294A_4D106A80477DF9AD_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=NO2)C(OC)=O | 3260A3B3DC209950_C9643664E6A2FE2A_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCOC2=CC(=NC=C2)Cl | A705DFA6283558D1_A32C1B748C5BBDF9_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CN=CS2 | A47F4EBE108E2197_9A3BE270C4255DA8_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2(N)CCOCC2 | 5D357C18505906F2_6B3ADF5EFDF2C4B2_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CN=C(O2)C3=CC=CS3 | 9D62817A32DBEE51_11B0F80CAE293C26_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCNCC(O)=O | D29DE8ED39CBF53D_D74112F575C33603_6031_DP | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCCN2CCNCC2 | 2D68C84424EA78AD_6E4E29BF74A71099_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2(C(OC)=O)CCNCC2 | EA8AF2EE38AD7A55_E6D2E4FAD78AC1E1_6031_DP | 22 |
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