smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=CSC4=NC(=C[N]34)C)=O | 5AF912B2A76BD822_C872798D565E9B0F_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)[S](=O)(=O)NC4=CC5=C(C=C4)OCO5 | 050294CE08E23831_4314717CF6EFE2BA_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC(OC)C)=O | 4B7EB3ED87229C40_5A71211D58C5220C_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=CC(=C3)C4=C[N](C)N=C4)F)=O | C35B0FC00D9D4E35_B3F3D30089544B8E_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(ON=C3C)C4CC4)=O | 9E0EB513644A37D1_D26A0C73DC4D3EC7_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(OC3=C(C(C)C)C=CC=C3)C=CC=C4)=O | CD864966281923BD_B0B5E9487F5BC858_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CCN(C)CC3)C)=O | AB098371FBD54FB9_8388A51F59672B61_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3OCCO3 | C05E21CC4A427017_7A74E8C797616EA5_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3OCCO3 | F8A54FB9D1B44F95_D8D2FAA6566715B4_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](C=C3)C)=O | AB9EFC5013B41706_A0B05DF301776B26_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C(=C3)OCC)OCC)OCC)=O | 164CBC6B7A8D6BF7_58F8A06FCEDCA709_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NO3)C(OCC)=O)=O | 03B2ACF8C0B6A923_3322B54C814BF48F_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(SC(C)C(=O)N)C=CC=C3)=O | C25CD6A4E7B70E45_E5DB9F09E1ED4A85_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C=C3[N](=O)=O)OCC4=CSC=N4)OC)=O | 6D03DC0C8C36F809_52985A53E7F3B056_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=NC=C3C=CSC3=C4 | E9281F05B9A1D0B3_043C76E3A9B77051_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCCCC3)C4=CC(=CC=C4)F | 9059EA32A1238E2D_7ECEF2787745A427_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[N]3C(=NC4=C3C=CC=C4)C5=C(C(=CC=C5)Cl)Cl | C29A24FCE1872853_606961933A084D9F_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C4C(C=CC3C)C(N(C4=O)C)=O)=O | AF17D6D30E405DCF_9C5244E9B16F58FF_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H](C)N[S](=O)(=O)C3=C(C=CC=C3)F)=O | E8172B73E2482C21_4AB6BC9154D7F7A9_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCCCC3)C#N | 0C17C5D6E7BF0533_CDF4C990E04B4B05_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C34CCC(CC3)N4CC5=CC=CC=C5 | 04B86CF02163F69E_A59799B6EF427911_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3CC4CC3C5CC45 | 9FB64552589B523D_148DDD0DD3C781F5_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C34CCC(C3)CN(C4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 20BD439769197701_6DD9650B325801B4_6038_UN | 41 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[S](C3=CC(=C(C)C=C3)C)(=O)=O)=O | B03042D284175CBB_B65ECC514958CA36_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@]34CCC[C@@]3(CNC4)F)=O | AE13A0D2465DE2F0_32DB104DE4D39D5F_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C(C=C3C=NC=CC3=C4)F | 90D80FA57BC52455_351155D103516B75_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([N]4C(=C3C)C=NC=C4)C)=O | 489DA239496C4F38_D94D753C16D24564_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=CC(=C3)C)F)=O | A649EAD8852F01D6_6654E76107AF4843_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(C[S](C)(=O)=O)O3)=O | 2D66AAF97740D9E8_ECF935417985E865_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=N[N]3CC4=CC=CC=C4 | D9003CC614160968_666350D187BF180C_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4OC3=C(C)C=CC=C3C4)=O | D86C1130C819964A_DA967A7243C35295_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(CC(OCC)=O)(C)C)=O | 4940A7BEE90BE1EA_886E69548A3A24DB_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C(COC)S3)=O | 667030300454DEF8_A2BF26B1231B9B49_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(CN3CCCC3)C4=CC=CC=C4 | A980C44BC4C84F6B_B3ECD17A2B7D4D48_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CCN([C@@H]3C)C)=O | 63C18392416E080A_A976858DCC947AC8_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H](CC)N(C)C)=O | 47C8D01742CA0059_C6DCD4B9EA42B87C_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COCC3=CN=C(OC)C=C3)=O | 3B8A8302BC0F1DFA_29E22FD4D8683E40_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COC3=C(C=C(CC)C=C3)OC)=O | CC8B64833EC18E4F_64DE8ED9E20D5EB5_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C4=C(N(C)C3)C=CC=C4)=O | 802C7252F23B064A_03B107C497BBCE11_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]4OC[C@H]3[C@@H](C(OCC)=O)[C@H]3C4)=O | E6BAD0FF79838FAF_89B90342D29D9857_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)COC3=CC=C(C=C3)C#C | A5540F278EDB0F05_FEE93BFD0A36813A_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(OC)C3=CC=C(C=C3)OC)=O | 4DF6777C717ED1DE_BAD777D95DB9D265_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3C(N(C)C(S3)=S)=O)=O | 1687E5FDB7032AAA_95B0BF25AF73764A_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4[N]3C=NC=C3CCC4 | 58B3638BBED59A1E_815B2B737DB2B349_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC4=N[N]3CCCOC3=C4 | 291AA249B0906C33_3C1EE79B248E32A6_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC4=C(C=C3)N(C)C(C(=N4)C)=O)=O | BDED4F258F29F1F5_39BDE90F9611C0DD_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(COC)N=C4[N]3C=CC=C4)=O | 398C77A0E276BEF3_C4F94EA25E428276_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C3CCCC(C)[N]3N=C4C)=O | D956D9E7998CDFE5_BB3599BD99BF7D10_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3C[C@H]3C4CNC4)=O | DA928E1618E89435_3F0ED42CDBB53D3C_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=CC(=C3)[P](C)(=O)C)=O | 285C70BB0BBC8DAB_05666019D88911F5_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3C=C[C@H]3C(OC)=O)=O | 8FBAF8FF28186BFE_406DA60953135BD7_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C4=C(C=C3)CCC4)=O | 92D528697165442A_BC974B746D0A695F_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CNC4(CO3)CC4)=O | 970916544B51A3FE_97110104BD736FEF_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CCN(C)CC3)C#N)=O | 389AD840459DC1A0_06245ADB5336900F_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C4CCC(C)C[N]34)=O | EC0BD502814CBA38_E9E7F36C494C6D84_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)C4(CC4)C#N | 8B9B13F59C0481AA_48E2CD87AE4E18ED_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(C)N[S](=O)(=O)C3=C4C(=CC=C3)C=C(C=N4)C)=O | E1B68B03DC977CD7_2DE0610B31412EFC_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=NO3)C4=CC=NC=C4 | 0959AA86FC0EDC73_F35A8132577D353A_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=CC(=C3)C4=CC=CC=C4)=O | B81A9969559AC235_5E6294697463752C_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)C3=N[NH]C=N3)=O | 1E22E3320DCD84B5_C7E8717383AE2AD6_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=N[N]3C4CCC4)C)=O | EEED0FFD55C76C2B_9C64989F3A918D19_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(F)CC3CCCC3)=O | C23B5BB7ED224164_B5ABB4EF169B05E8_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN(C(CCCCCCCCCCCCC)=O)C)=O | 36BF3BE9DDC3F24A_08A2C6D31900D813_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3COC4COCC34 | 4A97CA83E3D74B66_56F17846D7FB2B26_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C34CCC(OC3(C)C)(C)CC4)=O | 6D4B382F33E19ADD_9A8AFE90F71AEC8C_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]4N3C(CC[C@]3(C)SC4)=O)=O | 4ECE37472DC2F68D_DD7543DD37BD6469_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C34CCC(N3)CCC4)=O | 7CF6674796482ECA_42854CAC5A66AFEF_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CCC[C@H]3C(C)C)=O | 107F3F390CD9E7FA_E96F27510682FE35_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CSC(=N3)CN4CCN(C)CC4)=O | 2D59E7A5B385A398_BDF403B28B1FEA8C_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C4=C(N(CC)C3)C=CC=C4)=O | D233D31178B7283B_6E9FC675289F5DC5_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@]34C[C@H]3[C@@H](C4)N=[N]#N | DADCEBF8AE0963AE_8D56E035BE531BF8_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC4=C(C=C3)COCC4 | 52B2943630F5E905_346468E7AC481D73_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C4C(C)CCC[N]34)=O | 4F25DF5E2913105C_4701A2C6CCAA9881_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CCC)[N]3C=CC(=N3)C4CC4)=O | E0BB11344A396C49_53F6C5E1F805CFCD_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3C[C@@H]4CCCCC[C@H]34 | CBAB48C59FBF15C2_3BB9C213D224FE76_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC(C3CC3)C4=CC(=C(C=C4)F)F | 0E433E20ACB11F4A_735E01B1B81B1DF5_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC4=C3N=C(N(C)C)O4)=O | 4C8CC384B22EFFBD_2FD357F8934E6EE8_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NN=C[N]3C4CC4 | 57DF755A1C23E419_BE934B94A2C28D08_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC)[NH]C(=N3)C)=O | CA3267BF6F054FFA_3C9538DAB0D0C970_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3CN(C[C@H]3C4CCCCC4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 33DD738FF9B9E057_50C3BD11B955EE33_6038_UN | 44 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NN=C4[N]3C=CC=C4 | D19E71CC30101542_46E8EDE4A61A55D8_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=N[N]3C(C)CCCC3=C4)=O | C4662453118E99D6_7CD249032729376B_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CC(CC3CC3)C4 | AAB0D44CCFA819A0_543DD64DF89FEB6E_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)C(=O)CF | FEDFED9F3DEE2025_59BEF4C715F40B19_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC(CN3)(C)C)=O | 69DA2FB5D8679156_CDA3F3E2670069CB_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(=CC3=CC(=C(OC)C=C3)F)C)=O | 1A5C2091DBD5F1FC_F8C708BF15CBA2CF_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C3=CC=CC(=C3[NH]4)CC)F)=O | 64E75AD88C50ED72_2272E77A229F6E25_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3CCC[C@@H](N(C)C)C3)=O | 07E9E18EBF92ABAA_F6AC39AB42385A04_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=CN=CC(=C3C=C4)C(OC)=O)=O | A02A33FB3C706137_219C3FC6B58462F4_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[N]4N=C3CCCCC3=N4 | 050E5AAC79C9D201_BDE8D95640EF29B0_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3[C@@H](C(OC)=O)C3(C)C)=O | C7F1A9484E3715AB_BDC06EE33CF952C2_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSC3=C[N](C)N=C3)=O | 32CD17703E70E106_FE207B487F9ACAF6_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC(C)(C)OC3)=O | E4D5C296C9617A4F_5ECD80BC1F33975A_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CCNC3)C4CCC4)=O | 767258843CB41EDA_554D8CD53BC85A9E_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CCCC=C(C)C)=O | 15E131CCE732318D_FD2BCF20580B3B65_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCN(C)N=O)=O | 2B6B11C6E4914E02_11AA11D77C42F8BD_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(C[N]3C=C(C)C=N3)C=C4)=O | E3665C05F3CD2591_158A26639478DDB7_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(=CC3=CN=C[NH]3)F | FEFFF9F36DEE4AFD_78780E2C1ACAE488_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC)N=C(S3)C4=NN=C[NH]4)=O | 3D4550C38B73D019_CEC568492E58FA00_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3C[C@H]3F | 2689006A408204DA_27AA0BCAF6D8DE40_6038_UN | 20 |
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