smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C3=CC=CC(=C3)C)=O)=O | 8465C184B9714194_73135D1F59D97647_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[NH]C4=C3C=CC=C4)=O | A2A3EB77353DDA60_1F7BCD7A4F6A31FE_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CC=C(N[S](C)(=O)=O)C=C3)=O | 3DA233B4A1999E4D_28C26FD26AFFDE30_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3[C@@H](C)C4=C(CC3)[NH]N=C4)=O | C72143EA3CD604DF_C6720C1A1E7C8D04_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC4=CC3=C(N(C)CCC3)C=C4)=O | 97E33075E388F5A0_36D2DF37768FAED5_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](C=C3C)C)=O | 81D44D29C03B450C_CA64EBB89AD5F6A9_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NN=C(N)S3)=O | 5EC654668DD0CC53_8B5A5B5A1FF6D137_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NN=C(O3)C4=NC=C(C=C4)F | 663283FFAEA8045D_BA57D94FDEA97716_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CC(=C(C=C3)OCC=C)OC)=O | 0C023DCFF54A55F0_B9F04B70D85ED371_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C(CC(C)C)S3)=O | BC580F43D3EA419B_978DA24CA69A71C7_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=N[N]3C4CCC4 | 00C738DEFC23E89F_21CA99FF94177E13_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CCO[C@H]3CC)=O | 9F473095F1276942_AB9A1DBDD4D009C0_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=CC(=C3)CC)F)=O | 96E1026EFFCFFE91_0A588B5265B930F6_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@H]3CCCN3C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6 | ED8F3FAF3B19B7C6_5D26AD7C2A8E92C6_6038_UN | 38 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(SC(=C3)C)C4CC4)=O | 5ED800E18D6C5744_F553F93765ED376D_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C(C)C)COC3)=O | 9DC228F72F4AD877_B1314A081806BDD3_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=N[NH]C(=N3)C4CC4 | F968C9CD563FFC1C_03D9EED716E29140_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C6CN(C(=O)OCC4C3=C(C=CC=C3)C5=C4C=CC=C5)C7=C6C=CC=C7 | 97E72CC9763D2786_5663E719AD582A23_6038_UN | 42 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C7=CC3=C(CN(C3)C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)S7 | C72A6F69CA0B100E_2D8A22CA2630C651_6038_UN | 41 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(OCCC)C3=C(C=C(C=C3)F)C)=O | 0D10669E82C44BC1_9546F83FFDA8715B_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CC(=C(C)CC3)C)C)=O | 921CD981C48DB031_E22C76ABA8DE7295_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(CN3CCN(C)CC3)S4)=O | 20E51BBC598A72E2_EDB14A5DBA24061B_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(CCC(N3C)=O)C=C4)=O | C17B25668C730543_37C89D04E220DF44_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C3C(=CC=C[N]3N=C4)OC)=O | 4377E5A7F8F8EE9D_435817531FCA2D26_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[N]3N=CC=C3N)=O | AA28F9110334DEC4_FC4EDDAAFE10031B_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=C(C)C=N3)C)=O | C7FC9977745A1033_CCB60EC5592888EC_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3OCCO[C@H]3C)=O | 43CEA57AC8EBB9D6_C16E49EF793C6DAE_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(=C(OC)C=C3)Cl)F)=O | F06D2167446EA176_5C39B14E5773C8A9_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCCC3F | A1410A3418120840_78D756CAD8F03A86_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC4(C3)C[S](=O)(=O)C4 | F532F70498C37FEF_7758554C0C0893CA_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CN=C(C(N)=O)C=C3)=O | 8119DA524796531C_0F6345F914D96B86_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC(=C4C=CC=C[N]34)[S](N)(=O)=O)=O | F74C5C13E3EEC3FF_599B10DECF78203C_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=C(C=CC(=C3)F)[N](=O)=O | 08C36FE6BBD79FA0_E94BA4598C8588C8_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=CC=C(C=C3)F | 63CF24B7F53E5820_9767E6F4C7B374FC_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC[C@H]3OC[C@@H](C(OC)=O)C3)=O | 2CAFF4547D19DD7A_55C12400BBBD66EA_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CN(CC(C)C)C3=O)=O | 8F1E2BF29C899F8D_772EC4BB2E051C1A_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3[C@@H]4C[C@H]3CN4)=O | 4B0B5BC68033820C_75ADBE58CB2ED548_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3CC=C[C@H](C3)N=[N]#N | A300EF445576B2BB_B81D416CE3DEE55A_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCCCCCC=CCC=CCCCCC)=O | 25D100167BC762A4_41E1FD181801770B_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C4C(C)NCC[N]34)=O | 215D73DB3F91C76A_8D14C560219FE010_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C[N]3C=CC=C(C)C3=C4)=O | DF71C801E69E4B82_EAC794D0F1C006FD_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(CN(C)C(=O)C3CCSC3)C=C4)=O | A384099DD6B4C0E1_8BF9B5E432C1D323_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC4=C(C=C3)OC=N4 | B55C8DD8AAF9097F_B6CC48F36B8A475D_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CCCNC3)CC=C)=O | 94D8AF0080470C0A_F0440CCDBD6927E6_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=C(OC(CC)C)C=CC=C3)=O | D32CE1D0ECAFD82E_794964E4C1F9C741_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=CC=C(S3)C4=CC=C(C=C4)F | D555B0679ECD8CE2_945F70E4F3CCEB19_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C45OC3C6COCC3C4C56 | 56231F46A38B0CD4_6FC6A5EA52ED6675_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CN=C(C(C)(C)C)S3)=O | 9D3A117331EC5CE6_FE1AF1C4A58778A5_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=CC(=CC=C3)OC4CCCC4 | ADDF6C03A74B87CC_465411396B0AF48A_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)C4=NNC(=O)N4 | B8F7801FD282A8C9_1BECA779C7BCC8F8_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)C4=NNC(=O)N4 | DABBE56608BD9E69_3CD6DF47C8A998CE_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=NOC(=C3)C)=O | 5A007E2D41BCBA7D_5E860027669B5570_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C(O)=O)CCSCC3)=O | 913786F21CA57503_5C565B0799A132F6_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[N](N=C3)C4CCC4 | 98403D91A9A020C8_D39470545074BAE4_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=C(C3=CC=C(CC)C=C3)C)=O | 9BA85D0263B26EC2_9ECE65C19C940AD4_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=CC(=CN=C3)F | 1A9FE39368300EDE_450C2556052EE084_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3[S](CCNC3)(=O)=O)=O | 5DE906DDF1BF327A_B56D048129C20064_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=NC=CC(=C3)C#N | BE9B94A53D4D7C92_83FDAF6E15A35075_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC5=C(C=C3)C(=O)C4=C(C=CC=C4)S5 | E457CB1A4BB80076_A117BBC3F18452E2_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COC3=C(C)OC=CC3=O)=O | C684122FD9940C1F_546F6EF672AD0B64_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C4C(=CC=C3)[NH]C(=N4)C5=CN=CC=C5 | E1DD0F1098C2610C_41E471AF91DA4CA9_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(OC)N=CN=C3[N]4CC=C)=O | C4F8DD888740A56A_06BDA16170FC734D_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4NC3=CC(=C(OC)C=C3C4)OC)=O | 79D825FFE218CF45_B8B9D0EF947504F8_6038_DP | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N)N=CC=N3)=O | B799B491CD10C572_703F8E0C2718517B_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(OC)CCN(C3)C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)=O | 85F60931FE550AD0_AD761A25C93BE8E2_6038_UN | 40 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3CNC4=C3C=CC=C4)=O | 52D8DAB1F55AF22A_620AA539D7FB0410_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C(C)C)=C)=O | AFAEDBF1E2CD5385_B18E67EE95AC1B87_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=C(CCCC)OC4=C3C=CC=C4)=O | 3B5E1920F02A3EC8_3B9EF0276CD41D81_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3CN(CC[S]3(=O)=O)C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6 | E7FBEE45F2420A94_84ACB4AA89D510E4_6038_UN | 42 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC(=N[N]3C)CC)=O | C660B6A88F71958D_F654EE2337AC5575_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C3=C(C)C=CC=C3)C=CC=C4)=O | B35A3F7DF05BC27F_0FC1A835BE8CD0A4_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=CC=C[NH]3 | 6E6F45FCF562E896_8AAB5D9C899CA29D_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC4=C(OCC)C=C3CC(OC3=C4)C)=O | 6F3E7EA19FAB1E04_4DF861CCF2282E12_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(OC(=C3)C4CC4)C5CC5 | 78695CD37E8B253C_06F0E66FA562B044_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC(=NC=C3)C4=CN=CC=C4 | 4041E64A71E23AD0_137DE5C74A4CF32F_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4COC3(CCCCC3)N4C(=O)OCC5=CC=CC=C5 | D42FBB84B4595868_662390E57916B71A_6038_UN | 36 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=C(NC3=O)C4CCOCC4 | 59CCD875080FC59B_81801C1B0BC8763B_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C(N=C3)N4CCOCC4)=O | 8C4EB9F8FCB58385_D0A69C36A86E854E_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC=C(CCC)C=C3)=O | CC1A4A130FDB841E_B420A429870422CC_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=C(C(C)C)C)=O | A9F5A0757F582452_3EC546FAD89A4DB7_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@H]3O[C@H](CC3)CN4CCOCC4 | FD025604BCA58A9C_60F10E0996CD09AF_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[S](CCCC)(=O)=O)=O | 5E044E5000B30B47_AE7E4AF2E47BFD17_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CN(CCOC)C3=O)=O | 3D13940FBB8E0AAD_3005F5C3528733C2_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CSC(=N3)N(CC)CC(C)C)=O | A5B205FDED78605E_CB69269B964D124F_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C[N]([C@@H]3COC[C@H]3OCC)N=N4)=O | 6878026F11D269A0_65F18FA34B8F11CE_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CC3=C(OC)C=CC(=C3N4)F)=O | DC2172991A343A5D_6ED0B5F6E6ACB88C_6038_DP | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=C(C)N=CS3)=O | 25118E064544CE37_EE2E60100DCEBBE3_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C(C)NC4=C3C=CC=C4)=O | 5FE7F5839CE06FD5_CB5F649A7F60B2DA_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C#CC3CCCN3)=O | E525CC52FE96FC1B_76E886BBE503ADC3_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3[C@@H](CNC3)C4CC4)=O | 08895E3510D06532_83B4435B307F643F_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[NH]C(=N3)C4CCNCC4)=O | 0E8DFF1EE4AE43D6_88B855546762EEE8_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C)C=C3)B4OC(C)(C)C(C)(C)O4)=O | 515781DB17E33BBE_C75CD0C4667DACB3_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3C[C@]3(C)C4=CC=CC=C4)=O | 60E87C5FE5664C60_4A926290A242BBFC_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C3CSCCC3=N[N]4C)=O | 64A4AEBE071C7741_3F6E58B8379EE888_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(OC)CCNC3)=O | 7583F5730B8245B4_2D9DF2F558933A3C_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CSC4=C3C(=NC(=N4)C5=NC=CC=C5)N6CCOCC6 | 9E763B7AE03C9226_62632FDE69EA4809_6038_UN | 37 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COCC3=CC(=NC=C3)OC)=O | 40FF71EF60F41C4E_EEC323A50CA6C7E5_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C4=C(C(OC3(C)C)=O)C=CC=C4)=O | 78DCDBAE5B0C3020_7D5A61AE3D56CBFA_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)CF | 0CF2EEB657F5C739_8EDE36EB61CD3704_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(CCC3=CC=CC=C3)C4=CC=CC=C4 | 8C5355175FD4EC96_2632157931450F9B_6038_UN | 31 |
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