smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC(C)C1=C(SN=N1)C(=O)OCC2(CC)CNCCC2 | 58FC85486B204FBD_F513A7E0CFF44F45_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=CC=C2Cl)N3CCCC3 | 2B4D12D36B90437C_17D1560509A772DB_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC[N+](CCCCCCCCCCCCCCCC)(C)C | D04DA6B260A10737_976FE961E3BAEF07_6031_UN | 32 |
CC(C)C1=C(SN=N1)C(=O)OCC[N]2C=C(C=N2)[N](=O)=O | 218F7474939EA315_37BF741C1B0BCB02_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2CCCNC2 | A14E085DB3361B9A_51AE06206B7AFF10_6031_DP | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC)(C)C=C | A9A62E52DC71852F_B049865B82CCAA47_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCNC2CCOCC2 | 3D8C94620A25F32C_E222221F5B11A6AA_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(C)C=C2)Br | AB312E49AF25A7D7_3A79006B5C654D80_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCCC2=NC=C[N]2C | 6599A1C559C3E9D9_413216BF9242D036_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CC(OCC)C2(C)C)N | 607B1844BDA1218C_9E7641C22FAF7967_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC(=CS2)C(F)(F)F | BE20AF28016857A3_5A6F7336739AE992_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC3=C2C=CC=NC2=CC=C3 | AC05FCCFE192F7FA_EC69789536CECC2B_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=CC(=C2)NC | A8EA91FAC7F61D9F_7D444D224C349A00_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCC2OCCNC2 | 487D9D18B53923FB_AE44B0C04BA45D6C_6031_DP | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=C(C=C2)C#N)Cl | 1480E806E81AC337_9F0CEA07B9822746_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCNCC2=CC=CC(=C2)OCC | 9786772FF5F50ECB_BD4DD89F63C0A6D2_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H](N)CC2=CC=CC=C2 | 7CA74264812E41F4_AA59C08CACA023FE_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CCCCO2 | F97994C40EB0DB62_56D6FD719D25BD2F_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)NC2CCN(C)CC2 | 6F57DEE137332684_1D2723D2D9325B52_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2CC[C@H](N)CC2 | E984280ABDFE54E6_EA657F558973C532_6031_DP | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC=C(C=C2)Cl | ACAE478C65DE6F2F_C5D3488617802F20_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)NCC2CCC2 | 3B1798DB55B3146C_1BBBF74BEE40FAAC_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC23C(C2)CNC3 | 42B45D36386744B0_DFBE388BC3C22D3E_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCNC2(CCCCC2)C#N | DC1AEEF9CA5A0663_E65EDE9CA5BB57F5_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCNC2CCC2 | 00F54B4FE95E095A_1C48030D8F7324CE_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC(CCOC)(C)C=C | 6B90FC2F64754935_CF500D4F4D4165CC_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCNCCCOC | 67B7FAD299F88CED_2E0BEB67A47B1CC4_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CSC3=C2C=CC=C3 | 520C0015245993B5_ACA0DBA169465AC1_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(C(OC)=O)(C)C | 0DFA0F587FB7DBBE_BB35C59DFACD5F3C_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC(=C)Br | CF7541A903068650_814F55DF602FB8AE_6031_UN | 15 |
CC(C)C1=C(SN=N1)C(=O)OCC(NC)(C)C2=CC=CC=C2 | EA2CEBA6F1D855C8_28845DFDC211D762_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC3=CC2=C(CNC2)C=C3 | A504832A18530E5A_ED5FAF7A44801EE7_6031_DP | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=N[N](C=C2)C3=C(C=CC=C3)F | 405FD496829CD6B0_AB4D5F5BB8B02E79_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(OC(C)C)N=C2)Cl | 3D2C5FD060800FCA_AB45E568A91FCE0E_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H](CC)N | B4A6EB3DFE79B06F_ACAD3E8C10715EF6_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(N)C2=CC=CC=C2 | 3C5E3537220E3578_FECFA9AB39A4299A_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(NCC)C2=CC=CC=C2 | 37A377B67D439938_76B12AE4E91A7FEF_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)NCC2=CC(=CC=C2)Br | 9EA1E9BEBE6F2611_86E8509332DE456B_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=NC=C2)N | 88EB7EF05089B87D_7E446599DACD4166_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCC2CCC3(CC2)OCCO3 | DAB2DB530C409912_60C8F02A99490C5D_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCN(CCCOC)CC2=CC=CC=C2 | 811C19CB3BA4D6F9_125BAAA589B8444A_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(C)NCC2CCC2 | 974D26284643D6A4_67F8EB05D2AC6B92_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CNC)CC2 | E84E9D142504D55D_65F8F9D19961DFAF_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2CCCCN2 | D4501406EDE6C4C3_3B293DF57A738FAE_6031_DP | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCCC(C)NCC2=C(C=CC=C2)F | 171004C435C7873C_2F18D4F200448C61_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=C[N](CC)N=C2 | 436A8C182B98BF6C_53039B7B9B745C9D_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(C=C2)Br)Cl | 4D08761AEE13B506_4444331997E379D6_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2NCC[S](C2)(=O)=O | 9B6B99206DAF0146_3A739C385F604414_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CN=C[N]2CC3=CC=CC=C3 | C32900F51240D1FD_D53EDD7A0AEC1A91_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H](C)N3C(=O)C2=C(C=CC=C2)C3=O | FCC6361821899102_450A91A27C114453_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=NC=C2)NC | 5C731D484ABFD351_8E082B4C38608BB5_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2CNCC(C)O2 | 745AD1303961E215_48A501093FCABBAC_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)N2CCCNCC2 | B20FCF7E21891F50_104DC946C63051BE_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC2=CC=C(C)C=C2)N | 8B742522D6202323_8092B05FA6DF9EB5_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2(C)CCCCN2 | E18D9D439C7D5D57_F7244B1DF98827C7_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(OCC#CC)C=C2 | 5A850BC7A47F07CA_74AF42DBF5069C51_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2NCCC2C | 8927EC54049C2498_62665FA9940C7B4A_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=CC=C2)C3CCNCC3 | 2E382353C4FC6808_B27FE93684469B68_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(C)F | 6F2BDBB0F8710D52_659A4848E5198D59_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCCOCCNC2CCC2 | 04A3238515C44545_55439E61F8DAE54A_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCNC2CCN(C(OCC)=O)CC2 | EB9134443AA14D06_723C4E592AE09C36_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCCCNCC2=NC=CC=C2 | 757EF8588E4883F8_2322CAFB5D535177_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCOCCNCCC2=CC=CC=C2 | 10B37424429192D5_8B5816CCF3213856_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=C(C=C2F)C(F)(F)F)F | 4DB9D172921CBDBC_7187337BB2A1DC27_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCNC2CCCCCCC2 | FCE693681318FB01_ED1542AF99BAE36A_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=C(C=C2)OC(F)(F)F)F | D2EB223BD5ABB230_7ED0178C2A40682E_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCNCC2=CC=C(C=C2)Cl | 1C22DB1AC15473EE_418861F3978F674A_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC3COC2=C(C=C(N)C=C2)N3 | AF5F7139DC593C8F_6B7E45ECA8FBE684_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=C(C=C2)Br)N3CCOCC3 | 0CFCFF1DAF6D068F_8C59F686643E02A2_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC3=NC2=C(N=C(C=C2)Cl)[NH]3 | 9F4F75E6E5065A34_EF6C482153396E1D_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC3(CC2=CC=CC=C2)CCCN3 | 3DEBA54216FB1102_A6DDC248781B3454_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CCCC2)C3=CC=CC=C3 | BB94A9BE427C445B_69C61555B4E4BC7F_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCNCC2=CC=C(OC)C=C2 | 4D3A59F8A7957CCC_23B425838D6D9CE4_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCNCC2=CC(=C(OC)C=C2)OC | 6E5BA2AE1A10EC7D_BA60042A711E1EAA_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCCNCC2=CC(=C(C=C2)F)Br | 9B7EC403C3D37183_0899BDBA8CDE0414_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C(=C(C)C=N2)[N](=O)=O)C | 44E14DA0B3C7B8BE_DC2E36AD0F67C380_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(C=C2)I)Cl | C2910AA24F92E8A3_6A117A1A71773748_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCN(C2=NC=NC3=C2C=N[N]3C)C4CCCC4 | 95CCABF2670DB5A8_24696386CF777255_6031_UN | 29 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(CN)CC2=CC=CC=C2 | F6306E13C823A805_0BEE1EA809016638_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OC2=C(OC(C)C2=O)C | 3D918B34BF096CA7_0C4E11F3D8504F8E_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(OC(CC)C#C)C=C2 | 5E4BC54A2AC21F9D_D2EB2800576DF5A6_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCC(C)(C)O2 | 3BD90BB3CAEBF1F5_67F96760BAD1F683_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCCNCC2=CC=C(OC)C=C2 | DFE1F2B65C556535_988DC04087DF96B1_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CC)CCCN2 | CA64B3A93B9F9CC4_0F184C69BDBF3FCF_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCN(CC2)C(=O)OCC4C3=C(C=CC=C3)C5=C4C=CC=C5 | 794880E602A86A7D_B17B7CB097FC2B3C_6031_UN | 35 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC)NCC2=C(C=CC=C2)Br | B6452464F15ECC13_51E4E6A1F77AC6BB_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C[N](C)C(=C2)C#N | 92B64B30606F90A8_DC5F4054AAD72D2F_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC2=C(C)C=CC=C2)N | A6501EC6C3C3896D_6BD56AD4682421A2_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCOCC(F)(F)C(F)(F)F | BC0BDF327C61AA0C_1058014B92C8DCAA_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCCCNC | 9594B218FA97C231_985A553DD723FB6B_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC(=CO2)C(C)(C)C | 93640CA66229018A_AF46BA137BB51D27_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CN)C(C2)C3=CC=C(C=C3)F | 794C626220824823_73B443CA52D10662_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(C(=C2)F)Br)F | DE54AA0D48EECFAF_34DF5F12B107E7A4_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCCN(C2)C(=O)OCC4C3=C(C=CC=C3)C5=C4C=CC=C5 | F867E25329823116_BD4B334488AC739D_6031_UN | 35 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)NC(=O)OCC3C2=C(C=CC=C2)C4=C3C=CC=C4 | 276A6FC4386E9703_A6D6469BEF47D3A7_6031_UN | 32 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=CC=C2)NC(=O)OCC4C3=C(C=CC=C3)C5=C4C=CC=C5 | 2074343B3C38B639_8317BEB15BEB89E0_6031_UN | 36 |
CC(C)C1=C(SN=N1)C(=O)OCC(CCC)C | 6E567A13CA0272CF_B9B57D0F33A234AD_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC(COC(C)=O)N | E6FC8FE60943211F_249B21CA8A43AC86_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CCC)CCCN2C | 034FDDD86866025D_6AE9DF4795B4AB7B_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCCOCCOC | F6BE7F9151DE6E3C_649A9F7956E134AC_6031_UN | 19 |
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