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(C)N[S](=O)(=O)C3=CC=C(C=C3)C(=O)N)=O | 8023B2531165BC5C_602C15D064F0215A_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCOC3=C(C=C(C)C=C3)C)=O | B5FBEC1703DE3C4C_A1AB2BDB3CB3F936_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C(=CC=C3)Br)I | C29083EAF5D69C06_59DCEC534982E1D9_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC3(CC)C)=O | 96C7CC337C6C6655_4B64D447D45B9B0D_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C[N](CC3=CC(=CC=C3)F)N=N4 | A0F3E18F826AEDCA_D27934BA95E0BB81_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C[N](C3=CC=C(C)C=C3)N=C4C(C)(C)C)=O | 8CFD29F6904DFAE2_6F7A2D39E7448923_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(CC)O3)C)=O | 145FCC73BD793595_83C17E2F77A10F82_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC4=C(CC3)[NH]C=N4 | 9D4285D396316ADB_A71E04A7A2338482_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3CCC(C(C)(C)C)CC3)=O | EFCE3C63CECE20CA_2061BDF72F7C1FDA_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSC3=NN=C([N]3CC(C)=C)C4=CC=CO4)=O | 4439FFFC532FB3AF_C9B0DF6BE760C933_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)C3=CCCC3)=O | AFEED5F9682A1CA4_6B36269C48833E45_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=NC=C[N]3C=C4 | CFAF30A6A852EEC7_B2BEA3E23BB4923E_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(N(C)C)C3CC3)=O | 8FF18AF7058CB362_258E7511B018EAA0_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)N3CCSCC3)=O | 832B67F923BE21DD_2382FB82FFC1F781_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(N(CC)C)(C)C)=O | CACDB417DB9F6C42_00796908894EA820_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(ON=C3)C4=CC=CO4 | 4C80C22B927FDD8A_0A23C4894E0B0AE6_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)C3=CSC=C3)=O | 0A80577B7FE69962_90A5D9C4D2B4C815_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC(C)C)C3=CC=CC=C3)=O | CC3C88361A16E3E0_A5119E4440944CA4_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C3=CSC(=N3)N)=O)=O | DF76E3CB43EF2D61_AD7BEF175EEE998D_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N)N=CC(=C3)[N](=O)=O)=O | 710FC0A13C2E4EC1_AA7135552E3040EC_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCCCOC3CCCC(C)C3)=O | 777BF5CA72CE2289_7EADF1828B53D001_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COC3CCN([S](C)(=O)=O)CC3)=O | 98CCF3F6D0E87A5D_49AEA8ECE47AB337_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=C4[N]3CCCC4 | C212654DB8B6169E_7A901692D9CFB579_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC(=C(S3)C)C)=O | 93E478FAF2FC42CD_760B1B9DDECDDB87_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3CCCC(C)(C)C3)=O | 7DCF4A8275D368EA_BFABB22B5E943CE1_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(SC)C=C3)=O | B5813D27F6A228F2_0C531AA631C4ED37_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([N](C)N=C3)CC4=CC=CC=C4)=O | 12EC3404F9F1DE88_7529A7A254AF00AB_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCC(CC3)C4=CC=CC=C4 | 1577C5CE0D49CE9A_B2E9E34153664808_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C([N]3N=CC=C3N=C4C)C)=O | 361279C9F8A61F32_BCE7984E99CB3432_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCC3C)=O | 871357A53B69CB05_BBACFF82FDBCDD59_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3N=CC=NC3=CC=C4 | 45356A03139F22A7_A3A3F0F76E19092D_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC)SC=C3)=O | D4B76030C7B8F061_5119692F0BFB190B_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](N=C3C)C4=NC(=CC(=N4)C)C)=O | AC9FBA3B6A7F8F27_EBF0AA99268159F9_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)C4=NOC(=N4)CC(C)(C)C)=O | 23896F671E8E7D92_FE972EFC088B0F3A_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(OC=N3)C4=CC5=C(C=C4)OCCO5 | C042A51D740ABE3A_4CBF7807B3C8DB73_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3CC(C(C)C)OCC3)=O | D33311903D76573F_6F4343809D05CDFD_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC)(C)OC)=O | 82BBDCDA164B7F86_95D928E7E33D4038_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C([N](CC)N=C3)N=C4C)=O | 705AA80C0AEA23C5_64D90B82410DD340_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)COC3=NOC=C3 | 5FD8250B25B076CD_223B53290D5C962C_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CN(N)C(C3)=O)=O | ACB15C9392EEB322_8F6E9A5E6FFD7F81_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)C3=CC4=C(C=C3)C=CC=C4)=O | 9FC888790B71C589_9BC49761078F9E24_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(ON=C3C)C)=O | 7105867EE7FF380F_3E27DD858359F8F4_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=CC=CC=C3 | 98C178669E18F37B_BD1C169617D1D598_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=NC4=C3N=N[N]4C)=O | ABEE4E6F32BE17AB_F15DFC8B9319AD6F_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC(=CC=C3)[S](=O)(=O)Cl | 721FEDC4AA8E8661_5B1BE84A7F004F10_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(S3)[S](=O)(=O)N)OC)=O | 01FEB6A82F4DE3F7_E9CF53AE54DF5EAC_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=C(C=C3)[S](=O)(=O)Cl)F | F151AC383176DC5A_B9B4F2F72AAB400E_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN(C)C3=C(C=CC=C3)[N](=O)=O)=O | 2282EA36936C4B21_08F86776D9EF8B87_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN=[S](C)(=O)C)=O | B32946A0B8AEF89F_5ECAD04A6F7EFF2A_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(N=NS3)C4CC4 | E0FABC2E8A7B1A8A_9B2778DFC30A84FB_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(C)C3=CC(=C(C=C3)F)Br)=O | 0FA9686ED852BCB7_0A2657FF1A3AAD77_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C(=CC(=C3F)F)F)F | D40237C4F9204090_5430D4BEAFF97480_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN[S](CCOC(C)C)(=O)=O)=O | 6CA9328B984C3607_A6FDBF0EEE6A65E8_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CCN(C(CC3=C([N](N=C3C)C)C)=O)CC4)=O | 52573DFCCE61F53A_29C83ED0491238FA_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC)OC3=CC(=CC=C3)C)=O | 48310D21DC87FBE7_2BA69D560DAE3C4E_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[NH]C(=C3)C#N)=O | C6C0E8E8BDCC2C33_384938D3A8BCAA8D_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C[N](CC3CCCN3)N=N4)=O | 2ADCE974BCBA89D0_D63D8760FCF0FDB1_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3[C@H](N(CC)C(CC3)=O)C4=CC=NC=C4)=O | A3AE2DFB25C4841B_482F557321B972EC_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3OCC[C@H]3C)=O | 96DA113140AEA43D_B54DECF3C192A602_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C34C(C3)C4 | 26FAD37A9021C126_27A8939149AC0FC7_6038_UN | 20 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C(CC)=O)CC3)=O | A11E2D7E6CEFF9E1_2380F075255C5AAB_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4C3=C(N=C[N]3C)NC(C4)=O)=O | 8CBF7BA786019011_7817656C40B286C6_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)OCC3=CC=NC=C3)=O | E6FBD02615A36A49_FDEB49969A438860_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]4CCC(=O)N(C3CC3)[C@H]4C5=CC=NC=C5 | 92622DB7FD49535F_A427A8A0E1753263_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]4[C@H](C3=CN=C[N]3C)C4)=O | B2B0EB456B5A0530_F2BDEE113E7E68A4_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=C[NH]N=N3 | 9922A7B6BE876841_7CADD7471307B54D_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C(=C3)F)C#N)OC)=O | F152D74428F06EDC_C49B8B29AC92F388_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NN=C(C)S3)=O | 7C45285F056B437D_9FB83B4BE6F0DD7F_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3CCO[C@H]3C=C | 7F8F7853796C99DC_B0F7D4774285B698_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCCC3C4CCCO4 | 70D91BDFA2289A53_A38EC10D4890076F_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3C[C@H]3CC(C)C)=O | D0EBAE43AF2E371E_67F9A0B4B91E0B5C_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3C[C@H]3CC)=O | 4FCB2AFA41B6CD9D_F374E8501B9DB19A_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN(C)C(=O)C=C)=O | E7AF916B8279AE95_A4DEBAEB87CDF2C0_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC4=C(C=C3)OC(=O)N4 | 7B0273FF83DD4567_4D3F771E9FA615BA_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](C)N=C3C4=COC=C4)=O | 1C3C7E976CEBE5B9_DB0D9701BC5BF639_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)N4C=CC3=C(C=CC=C3)C4=O)=O | 5BCD1554B52104CE_BED65CA76A92363B_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN[S](=O)(=O)C3CC3 | 64F15DEA3D600B15_3AC1B0757490E690_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC=NC(=C3)N4CCCCC4 | B9F231DB0FAC2987_6FB2AE08DDBEF16E_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCN3C(C=C(C)N=C3)=O)=O | A3B5A986E1F49A7E_9B0965DDD8F5BE25_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CN(C(C)(C)C)CC3)F)=O | F096E209BC10A5E0_EB80BBA00CA0F2A6_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=CC(=C3)[S](=O)(=O)Cl)C(N)=O)=O | CA003DCEFB095534_960831AFB3CD422B_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCN3C(=O)OC4=C3C=CC(=C4)[S](=O)(=O)N5CCCC5 | 36CF1A72F959E9CA_9E2CD389CB7C102C_6038_UN | 36 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3[C@H](N(CC)C(C3)=O)C4=CN=CC=C4)=O | AD855ABDC9143A55_6EC76C98318F6F7D_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C=C([N]3N=NN=C3C)C=C4)F)=O | 7F74E2E7C4F75BA0_3A241F3D682CEAE2_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C([N]3C)C#N)=O | 65722224BCC77246_F101A6F5F314A3D5_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=C(N=CS3)C4=CC=CC=C4 | F6CA308D1A23294A_0DB43435FECF712A_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3C)[N](=O)=O)=O | 5BDD27D474F2FFB3_F22F8EEF0D3E6134_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C(N(C)C(C3)=O)C4=CC=N[N]4C)=O | 9DBC0BB12A374D58_974DEE9AAA8733BB_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=C(C=C(C(=C3)F)Cl)[N](=O)=O | F7AFD1BA05E4D01A_30BF3D37283081CE_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C#CC3CCOCC3 | 9505620AB9853A32_ABE38BED49A6AD4E_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN4CCC3=C(C=CC=C3)C4=O | 24C7F33E567FD531_1221FAE1C0C4E36B_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3N(CCCC)CCCC3)=O | 7E75F0E4478A8047_1CD8981B2090EDCC_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=CC4=C3N=CC=C4C)C)=O | E566784C7CE17C80_3036ECE5B0B2D3D3_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)SC4=C(C=CC=C4)C#N | 9CFE5830D6ABD4DF_3F67F13912633FBF_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC(=NC=C3)F | EA4660B21101B9E4_5BC19AB314555D5D_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCN([S](N)(=O)=O)C3)=O | 1A8F8FA046524A09_40CB19EDAE863413_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN3CC(C)(C3)C)=O | 219D5E033C9A568B_062E0FFF020AA0FD_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)C3=CC4=C(C=C3)OCO4)=O | 8F5854B8CC67CEA0_29B9C828C632280A_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(COB3O)C=C4)=O | 7610D26BD493DA79_D7A50C90387E0FA7_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C(C=C3)F)F | FF832325C0E89C14_9FD38134A6599DEE_6038_UN | 24 |
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