smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CCC)[N](N=N3)CC)=O | 203B997D0CC4DFB9_544FADB1A909CB02_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3CCC(C)C(C3)C)=O | C6F139B01D885C5B_7C027665E512C179_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(F)C3CCC3 | 783BD525CCACE7E2_EDE2DD2FC0DEE4FF_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C3CCNCC3)F)=O | 7F14C78D3F30B2FF_4C106628D7C18FE9_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(F)C3CCOCC3 | DD62B61C554AC8B9_76FABAE25F8CC695_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC)C3CCOCC3)=O | 1F1178200902669C_EC45D0480D1FD75C_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)CN(CCO4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 6E487823A8F10C98_E781D77754E67E63_6038_UN | 44 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3CCCN4CCCC[C@H]34 | 1B336B8F8434FE9E_C2E67F21A1114367_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=N[N](C=C3)C4=CC(=C(C=C4)F)F | 8FF1520AD9791E09_6A485D478B74DBE8_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3C[C@H]3C(OC)=O)=O | 045599608B2A293C_A8ED5787A2BCEA3B_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=NOC(=C3)C4CC4 | C292E0E55A27596E_2B6DEC42BD3B8623_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC4=CC3=C(C=CC=C3)OC4 | 5C2CCDB42A9B3B12_741B42067114A899_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C=N[N]3C)N=C4)=O | 47B7756FC8ACA509_AEC60BB40B8C041C_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=N[NH]3)C4CCOCC4 | C9B01B0235C74E0D_1FBF2804ECD4EF6B_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC(=O)NN3 | A2F8133A577543E1_6E3E5FE58270E93A_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3OC[C@@H]4COCC[C@H]34 | 3E53DC8C882A0221_B5FEA99C322623C4_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C34CC(CN3)OC4)=O | 33222277661DBDCF_AAB25EF76BA89926_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CCCN(C3)C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6 | 7FA0C00B8101394A_AAAA5AA110818479_6038_UN | 39 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C34CC(C3)CN4C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 1CD01B342A2A3233_6325C0832BDCF9D6_6038_UN | 39 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(F)CN(CC34CCC4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 62594D560BD588E1_A0FBD02AF241FD0E_6038_UN | 42 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C3[N](CCN(C)[S]3(=O)=O)N=C4)=O | 29AB0028AA336104_960BC0633E341216_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NN=CS3 | 1FB7623940D05C49_1880D3E054D3965A_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC4=C(C=C3)C=C[NH]4 | DCEED7C598F39ACB_8E709E62E8E57041_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C)C(=C3)C4=CC=C(C=C4)F)=O | 1DD86DD902D5A57F_4D6ADE94233F922D_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C([S](C)(=O)=O)C=C3)=O | F084B18F06327C6F_34BC6000DE54E7E6_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C4(CNC3)CCC4)F)=O | 81568E173E830824_C237D095A89D5A3E_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC4OC3C=C4 | 80C88631C7871625_B1271E6D5D5A3914_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC(C3CC3)C4=CC=CC=C4 | 87AF064CD3400E41_EFEF887A8E5B5D2D_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)[S](=O)(=O)O | D7C936F1A4791814_C391330A8C3AACB3_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN4C(=O)C3CC=CCC3C4=O | C753B94CF29AA4D4_5E83064A6913DAC6_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3CCOC3 | 37025F8CFEFC3F07_9AF66814065BB25D_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3C[C@H]3C(OCC)=O)=O | D4C17E0011519B6C_C131E208243975E3_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3C4=C(C=CN3C(C)=O)C=CC=C4)=O | 8E736F13EFF7A97F_07B89EC6074145D9_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(OCCC(C)C)C3=CC=CC=C3)=O | C516EFAFA2251308_3B6D1484D4B8C75C_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=CC=CC(=C3)[S](N)(=O)=O)=O | 8B877114FF3B4D6E_15EECBFFC33401B4_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)[S](=O)O | 0060EFF53362C964_CC0BE723123077C9_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CCO[C@H]3C4=CC=N[N]4C(C)C)=O | 3FF015BAE02D78FB_1BE563BA9182FE77_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3CC[C@H]3C(O)=O)=O | 2067987922D06132_CE072AA99C727CEA_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC(=CO3)C)=O | 892E1AB39714F96A_4FFC3855A488490D_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C)[NH]N=C3N=C4)=O | 6776DCED6002FB20_E0305DCFF625FC69_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN3NC=C4C(=O)N=CN=C34 | C4B44914C4DA0BD3_55020F639314BD0B_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCSCC3)C#N | A607352029A02C0D_3160F2D3660B59B7_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(CC)(C)C)C=CC=C3)=O | 4218C448D447DE6B_68FF3EEC995A4E6A_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CCNCCC3)=O | AA1D6B861988EB09_B6A541984DAB5A5D_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)C=CO4 | B93ADBA10F625996_74E1B7C856CEFE80_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C#CC3CCCOC3 | 544A96AF9BD71EE6_C11A4A9463A5F397_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(CC)C=C)=O | 0BC4D1099607F001_1972263442F84A11_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)ON=C3CC4=CC=CC=C4)=O | 463994B0AB18C388_D17D990461F40148_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NN=C(O3)C4=CC=NS4 | 58D13FAEA783E9AA_55E5B4E22EEAD098_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C3[N](CCNC3)N=C4)=O | DABB1CECE1CA8D35_0661F77C9AF8610A_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3CC[S](=O)(=O)CC3 | A7353DAECE944D3E_D8F9412175E181EE_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(N=C3)C=N[NH]4 | D136305B9796DB1E_428889DA4A22CC41_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3C4(CC3CC4)C5=CC=NC=C5 | 83BBFF09AB2A3246_413751ED069AECA7_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)C4CCN(CC4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | D5B67B59D78431E6_2A540B1299C9C810_6038_UN | 45 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN(C)[S](N=C3C)(=O)=O)=O | E99A7E5471441062_FE12B6CD0A347EA9_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CC3=C(C=C(C=C3)[S](=O)(=O)Cl)C4 | F435259E41A20881_14AD1D0E895A9D71_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC(=O)NN3 | 8904854B28494248_46DE3788B857B4A6_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3COCC3=CC=C4 | CF7107FA54ECCEA3_7006D5E83B3E551B_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C([S](C)(=O)=O)[NH]3)=O | 284A5ABE8BC0A018_5CDEDB0BE669170E_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3C=NC=NC3=O | 6C75B173F0FAE827_CFA1C2C2B08F537A_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=C([NH]N=C3)S4 | 5E2F06876C3FCB3E_8D55A75208C495A7_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@H]3[C@H]4[C@@H]3[C@@H]5CC[C@H]4C5 | 10FBD73B425F78B4_0BA14CDEC4958C7F_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C4C(=NC=C3)CCCC4 | 746E63D692442C0B_68185D9A45C40212_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CCO[C@H]3C4CCNCC4)=O | 23B10FB934790996_486811A7E1365FEE_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C3CCCCN3)[NH]N=C4)=O | EFF1E7A27CD0F6C9_44363B0CF3F59246_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=N[NH]C4=C3COCC4 | 690D5E8371F8AD6F_4A6112A56BE8F59A_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)C4CCC4 | B994DCDC1D75C9B2_13BF5E49D9CFBF00_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC(=C3)F)OC)=O | 6DE85D56834FE6BC_12F4BD60BF2FAFC2_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN3CCCC(C(OC)=O)C3=O)=O | 8681DE597AA19579_F6331846B8C0664D_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)C(F)C3=CC=CC=C3)=O | B8001F8C01A5B018_681F6A28FE8E7A23_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=CC(=C3)C(OC)=O)C)=O | 4E14E357746D186F_502532BA43FEAA08_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N=C(OC)C=C3)OC)=O | 24CDEA1140626FE3_83DE7DB4CC2A97FA_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3CCC[C@H]3CF | C7A784507D247282_9D41FAAD483EFADB_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(NC)CC3)=O | CD1A6A49829BEB5B_446D7E7C74246D59_6038_DP | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[N]3C(=CN=C3C)[N](=O)=O)=O | 0E5D1F4D0B54883B_2E32ECEFAE6ADE28_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CSC(=C3)C4CCCCC4 | 09963896F3C92E4C_7048F8E7B0D25D79_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(O3)[S](=O)(=O)O | 42280ADCF45D1ACA_19FF0787444D079C_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@H]3CSCN3[S](=O)(=O)CC4CCOC4 | 9B4E050A2BAE2821_A3F4E4C9E484E2B2_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CN3CC(C)CC3CC4)=O | 60D8DEE63FAE4325_73CD50DACB1AC625_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]4C[C@H](NC3CNC3)C4)=O | 660358B012AA59DD_9D587578576A1105_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C(CNC)N=C3)=O | FE69723C89DF9D0D_742C392007711D4A_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3OC=CC3=CC=C4F | AF8AE6E328325511_48196BB0D1D9C3D9_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3CO[C@@H]4CCCC[C@H]34 | BB55EACED52D21CE_D5CD898581D54CA8_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCN(CC)C(=O)OCC4C3=C(C=CC=C3)C5=C4C=CC=C5)=O | A4123E84B2799BDE_351FE3A02E3BC108_6038_UN | 39 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@]34CC[C@H]3CNC4)=O | E28E7D14C5247BD7_9A5D72BC74211E74_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC4CCC3(CCCC3)CC4 | 25B66B810C142971_1453341032C81134_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(F)C3CCCCC3 | D95C478B4286A481_E10E4D94408EC3DF_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3N=C([NH]C3=NC=C4)CC5CC5 | 3F77743DA6F81D30_648DC5370B4B50D4_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C([P](C)(=O)C)C=C3)=O | 78B262ADA2183FDF_778D465223970AAB_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=NC4=C3N=C(CC)[NH]4)=O | 1EAEFBCEE07F838A_286B91AC76B1F2B5_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(F)C3CCOC3 | D413FA6DBA0A5FC6_56FB526E00CFA135_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)C3CCOC3)=O | 6D90BF3E5907F747_212D7FDB215FB542_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C=C(C)C=C3)O4)=O | 69D31C18997B6563_B62D318667D716C2_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)OC(=C3)CNC4CNC4)=O | EBEE1F056F31F376_6287D5679B808334_6038_DP | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=NC3=C(CCNC3)S4)=O | 24AD7B20306DBC97_B8707CD11E162D11_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3C[C@@H]4CCCC[C@H]34 | CBAE28CA4B4B8B0E_3190AC7D1174FFB3_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C]3(C[C]4(C3)C[CH2]C4)C5=CC=NC=C5 | 8FB484F64B81584C_6B553967D0C4D299_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3OC=CC3=C(C=C4)F | 4A3A1007E5C75C7F_EAA1B0463B1EDF43_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC4=C3C=C(C)O4)=O | 3A00D057BE034B94_AF823750C5120C9B_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC4=C(C=C3)CNCCO4)=O | B898DC7D27DD3CD7_DFE1857C937E7A50_6038_DP | 27 |
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