smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=CC=C2)N3CCOCC3 | 87DD60DAA523E8CF_60C1C0703E5EC854_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(OCC)C=CC3=C2C=CC=C3 | 52BCFF1A7B851C3F_4D3B9F4815141CB1_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCCNC2CC2 | A777D31834082362_085FE7D35FED8D57_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCC2 | FBA698EE9A42EDEE_C7458241EA70936A_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCCCC(=O)C2=CC=C(C=C2)F | 558E307D64F9F5E4_79BCAFB6162468BB_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC3=CC(N2C=C(C)C=CC2=N3)=O | 4B601CE53DEDF0AA_44424F4AD77B6DC2_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC3=CC(=O)N2C(=CSC2=N3)C | DAECDB86951BD168_8FEA590E07716E62_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C)[NH]C=N2 | 41DFB296566D41FA_3F9ACE578C3C01BE_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC(C(OC)=O)N | C018158CE5F3E395_BBA63B47B52DC557_6031_DP | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC2=C(C)C=CC=C2)CN | 09A2CEAF8993F6CA_3A8AE6D7A057ED05_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=C(C=C2)OC(F)F)OC(F)F | 0933EB27B35D04AF_57CF1BE547158E82_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC3=C(C=C2)OCCO3 | D3EBAC94DCDCE56F_B38942FF87E0B435_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCCNCC2=C(OC)C=CC=C2 | 16BF51FBC3ABD901_74EB1C0B9107A773_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2CC(F)(F)C2(F)F | ED13F886D67B2B7F_F1369F89EF07ED35_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=CC=C2)Cl | 06E0C5E5F66E4290_FEB3BEF97F3CDF15_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC3CCN(CC2=CC=CC=C2)CC3 | 14A78AA29439A89B_8A3C24223DEFBCB2_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC3=CC(=C2OCOC2=C3)Cl | B6E1CC4C0DCF3491_998BDF366DDFCA20_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C[N](N=C2C3=CC=CC(=C3)OC)CC4=CC=CC=C4 | F82648D25F91656E_A63D0DDEB30176E2_6031_UN | 32 |
CC(C)C1=C(SN=N1)C(=O)OCC3=NC2=C(C=CC=C2)S3 | B8676F3EE48DC31A_3A0F325C87554771_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(Cl)N=C3C=CC=C[N]23 | 881C4294F5E897E1_6C44E9C4152ACE95_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CC=C(C=C2)F | DC3F8DA8AF519AC4_EBB460C7D2BCD314_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCNC2=NC=CC=C2 | 1A36A19664416364_BAA2CFA2D52112FD_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC4=C([N]2CC3=CC=C(C)C=C3)C=CC=C4 | 4DD90D28EB8B448B_CE8546BFC1A93BA2_6031_UN | 29 |
CC(C)C1=C(SN=N1)C(=O)OCC[N]2N=C(C)C=C2C | 8648E17B4CCB5093_F9121F8B67AB9BBF_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(C(OC)=O)CC2=CC=CC=C2 | 397F052820F00353_647507DF733E8ED0_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC[N]3N=C(C2=C(C)C=CC=C2)C=C3N | 22E92264D2C99BB9_9B343EF839313A21_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCCOC2=C(OC)C=C(C=C2)CN | B8E585C91DDEB1F5_AE379608F1DC0726_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCOC2=C(OC)C=CC(=C2)N | D111053CEAD4CB93_24DB5E9F6856240B_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCC(N)CC2 | 5B084A78F38BB06B_49032143A4932ADF_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCNCC2=C(OC)C=CC=C2 | AF8E913EAF90709D_8B5E6B8E8BA6523F_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCNC2=CN=C(OC)C=C2 | 1E49699F44DED795_5A138345A4DED6A0_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC[N]3N=C(C2=CC=CC(=C2)OC)C=C3N | 21AD5DF0E307C36A_FED19E7A81A3055E_6031_UN | 27 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C[N](N=C2)CC3=CC=CC=C3 | 760682F36CC5264B_B1735020B88A9F63_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C[N](N=C2)C3=CC=CC=C3 | 814C7E3971E2131A_88AB458AB28B5D79_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC3=CC2=C([N](C)N=N2)C=C3 | 46C8844CBE822268_60AB0C18A6972ABE_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC3=NC2=C(C=CC=C2)[N]3C(F)F | 683580E43A862E91_749F168F9857535C_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CSC(=N2)C3=CC=C(OCC)C=C3 | 3CC828FBADD87961_9EE9D154B238084B_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC3=CC(=O)N2C=CSC2=N3 | F0777521368638FD_8E00B794B0CFC4CF_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC34CC2CC(CC(C2)C3)C4 | D8F3D488B5E7B6ED_150AAD19C55E942E_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCC3=CC2=C(C=CC(=C2)Br)O3 | CE0BFF05E9532E5F_661E094721625252_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCC(CCCC)CC2 | 9C2BA0E7C7157FC9_AF67EB388341A4B3_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC3=C([N]2CCCCC)C=CC=C3 | 2CDD0D1E23A0DCAE_5C7C56EB629099F3_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC3=NC2=C(C=CC=C2)[N]3CC4=CC=CC=C4 | E48AE1330CE88FD5_B1BFCDAAA4F69A10_6031_UN | 28 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CN=C(N)C=C2 | 6A1C2F2A4F3EBEBD_00CDD5451D0E6DB3_6031_DP | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=NC=C2)Cl | D03379439ECBF435_DC8E9FB9FF2375DF_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2(N)CCCCC2 | 23AA6E645A2985D3_AFD9BD0B63DDA509_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC=C[N]2CC | 6171B1BE789854B1_6292B4A290C29063_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C[NH]C3=C2C=C(C=C3)Br | 74211FD22364F5DB_77DDF8D216863831_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC3=NC2=C(C=CC=C2)[N]3CC4=C(C=CC=C4)F | B5751BA60EE72836_6CAD25C58FC22350_6031_UN | 29 |
CC(C)C1=C(SN=N1)C(=O)OCC3=NC2=C(C=CC(=C2)C)[NH]3 | 09866D225DA9F130_B7C27505E656847D_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCCC3=C(C(OCC)=O)[N]2N=CC(=C2N=C3)C#N | 96A57675BDACF211_C48B9821BEE306E2_6031_UN | 30 |
CC(C)C1=C(SN=N1)C(=O)OCCCC3=C(C(OCC)=O)[N]2N=C(C=C2N=C3)C | A4BFAA1FFC609C2F_B0D21B9E0884DDD3_6031_UN | 29 |
CC(C)C1=C(SN=N1)C(=O)OCCCNCCCCCCC | 668F63DB00F26C47_F4FAEF5B00433ED6_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C=C2)N3CCCC3 | 016D39133A1A6F1F_AF68DDEA396022EA_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC3=NC2=C(C=CC=C2)[N]3CC4=CC=C(C=C4)Cl | FB3C2C00F5F909BA_6068D11657E67512_6031_UN | 29 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC3=C([N]2C)C=CC=C3 | DA6BDE2332EB8D25_91331F24E25B2E39_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC3=C([N]2CC)C=CC=C3 | D6E2C2570C65E052_5332FF9CD546C652_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC3=C([N]2CCC)C=CC=C3 | 0691438E92C55AEA_F0FDD128F677050B_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CSC(=N2)CN(C)C | F3034FBB5D50BB67_8CE588B8FD3B43BC_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCOC2CCCCC2 | 3AC1D9B827D0458A_388CE6A37F6E7A04_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCCOC2CCCC2 | 03E139AFAA2204E6_DFE0019A48862FA1_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCCOC2CCCCC2 | 8E795AB0EDB5B35D_C46D1BF9519648EC_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCNCCCCCC | 5C10995DAD432E30_E3634EAD2ADCB4F6_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)CN | F9A3959300FC34B9_8BC9780D58E8CEA2_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(OC(C)C)C=C2 | 20F7E8577B0FE554_8581A1FEE4F5C5C0_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=NC=CN=C2 | FFB7A4EA5AF9F206_8F543C6DBB99BF92_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC3=C([N]2CCC(C)C)C=CC=C3 | 4BF59D3956AA02B0_42B6EA12E3A8FCD2_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCCC(OC)=O | 2C505CFAFDF066F1_19A3B3899FD6A44A_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCNCC2 | B8B8577782C760C4_C5BE34B08308E74D_6031_DP | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCN(C)CC2 | 058828E4A2FEB6CE_325077AE086E11A5_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCCC3=NC2=C(C=CC=C2)S3 | 48463D27262FD887_F6F5C76B4AD5A112_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCOCCC(C)C | B3F882AAF1E4F2FF_4F2ADD7ABD56DE9E_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCCC3=C(C(OCC)=O)[N]2N=C(N=C2N=C3)C(=O)OC | 5CAD2BD765EC79BB_A5A103D60B1AB4F6_6031_UN | 32 |
CC(C)C1=C(SN=N1)C(=O)OCC[N]2N=CC3=C2CCCC3N | AE9EED870CE339EE_6E65F772CC794EED_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC(=CS2)C3=CC=CC=C3 | AAB7F4B4EA44DD9D_A1333D55DFC87B6E_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCN2CCOC2=O | 1BBC5CC244DEE117_274D9C30E23E5B9D_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCN3C(=O)NC2=C(C=CC=C2)C3=O | E0FDC196B323AD0C_5D9E3240C7405DC7_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC=C[N]2C=C | B5163E87345807E7_0ABD4CCC4A482901_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCCOC | 486CE036CCDD113C_D0A80C3E7997623A_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCCOC2 | 16325DE4C840A4D5_24E38AAA00CC4F1A_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC[N]2N=C(C)C(=C2)CCCN | 4BDB2AC187D1AEE6_91D315A8CBAC4287_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCN(C)C2=CN=C(C=C2)N | E79BCB02241F6BB9_84FC4A40102272CC_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(CN(C)C)C=CC=C2 | B389E97BA743EBD6_1B70A7A0698A1677_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC[N]2C=NC=N2 | 9EE41E135F356879_33BB031B936209D0_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC[N]2C=CC=N2 | 8275275DCBB0066E_323051616BCA13D5_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCC(OCC)=O | AEFE8533B34B7418_DDE657B9F484BD20_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCN2C=CC=CC2=O | BDBB96D23251ECF6_926610B76E660773_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2(N)CCC3=C2C=CC=C3 | BFE8C789C09C2FD7_6314D3F790DF36E1_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC)(C)N | 8933385FA75B1872_7555C8DCDCF9DC6F_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(N)N=C2)Cl | AE23BDE67E0BF243_B9C799D270549358_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCOC2=C(N)C=CC(=C2)F | 0AA3D67CE7B44243_56377F247FA1437D_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC[N]2C=C(N)C=N2 | EE1E6AFDA8418A66_0B3BAC9417FC8C98_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(OC)C=CC(=C2)N | 2B31437C7809CDBD_E1DD2DE238D44C95_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=COC(=N2)C3=CC=CC=C3 | CD5963BBBE127DCE_7BFE299FCE578974_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCNCC2=C(C=CC=C2)Br | DF02296956D61B4F_AD6C34281A024277_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCC(N(C)C)=O | 74FC9321E93BAFC0_02EB0704C687FBAD_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCCNCC2=CC(=C(C=C2)Cl)Cl | 6CCAA9BD8AF2C277_A7F783FCAB8FD389_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCCC2=CC=C(OC(C)C)C=C2 | 2F8D94A8871E5971_35542C6B3B0DB5FB_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCCOC2=C(C=CC=C2)Cl | E8D7256A0833C1E0_2FBB21F8B570FC3B_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCCOCCCN2CCCCC2 | F5141CB9897EFE54_5CC0F7187E4E69F7_6031_UN | 24 |
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