smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC(C)N1N=C(CCC1=O)C(=O)OCC(C(O)=O)N | 98E874CD4065A37C_9CA217228AECCF40_6031_DP | 19 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2CC(C)(CN2)C | 5579915666242F6D_687640CB49C19053_6031_UN | 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2C3CCC23 | D0D2D793E8EC84DD_48ADA8B86A2A2870_6031_UN | 19 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]3CC2=C(C=CC=C2)CN3 | 236BCB4A0C9970DD_6902B7739EB75C63_6031_UN | 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CCCN2)CCl | 3270F9B8FAC817C9_41C5F0D507ED14E6_6031_DP | 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC23CC(C(OCC)=O)(C2)C4(O3)CNC4 | 99F0EED3F71D2F3D_472EF8FAA45983D5_6031_UN | 28 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2[C@H](N(C)C)CCC2 | C305325210B5E8CD_36F3D440880780C3_6031_UN | 22 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H](N)CF | 121AD383B64EEC2F_48315F76C7647099_6031_UN | 18 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@]23CNC[C@H]2CCCC3 | 24ABB88FFEC7C7EA_A4736999079DCB0B_6031_UN | 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=NO2)C3CCNCC3 | 85461EF0B6D7A9AE_7A1AFD7119D64F1B_6031_UN | 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C(=CC(=C2)Br)Cl)F | 8098242ABACF629E_AC9F241343098CB3_6031_UN | 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(OCCCCC)C=C2 | 0BD0E808C28B279F_4012EE1D965DAA7B_6031_UN | 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=CC(=C2)SCCCC | 367667FDD2092946_B368A5B9C906EBAB_6031_UN | 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=C(NC)C=CC=C2 | 844BE9422C139701_3DCF517B7C797B1F_6031_UN | 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=C(C=C2)F)C3=C(C=CC=C3)F | EB70FA99BDFF3BD1_5D0FBF33D6705241_6031_UN | 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3CC2(CC2F)C3 | 967CE7010E93E971_775C55E09A9B6159_6031_UN | 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC34OC2(CCNCC2)C(C3)(N)C4 | 6A899647928E439A_5F02C474FEF0F010_6031_DP | 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC23OC(C)(C)C(C2)(N)C3 | 6A1AC3A817204FA9_FDE8413605E8B71D_6031_UN | 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=CC(=C2)[N]3N=C(C)C=C3C | D496DD1D967C4754_F13612A7C0F634EF_6031_UN | 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC2=CC3=C(C=CC=C3)Cl | F51E4138DD20C32D_160B89582396F1F2_6031_UN | 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(CC(C)C)C=C2 | B52BDC8DF32AEB0C_86320A93489857C6_6031_UN | 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC2=CC(=C([N]2C)C)C(C)=O | D9D45F4B58CB5B56_0415C2A5D91CCC18_6031_UN | 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=CC=C(C[N]2N=C(C)N=C2C)C=C3 | F872ABE39266C9D9_1F950F95D3450890_6031_UN | 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(OC)CNC2 | 9CA9D76710280656_7ADFD2F8830C6B05_6031_UN | 20 |
CC(C)N1N=C(CCC1=O)C(=O)OC[CH]3C[C]2(C[CH](N)C2)C3 | 11016C7C705CB288_4B7B74F4FF87ACC0_6031_UN | 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(OC)C=CC(=C2)C(C)C | 49C9DAD887FB6F65_F0F3392B7107E8E1_6031_UN | 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=CC(=C2)C3=CC=C(OC)C=C3 | 17698927ECC42165_78740767AC800C9F_6031_UN | 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[C@H](N)C2=C3C(=CC=C2)C=CC=C3 | 6BCB0B9753C5FBCC_E9844A37C15AD4E2_6031_UN | 27 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2C[C@H]3C[C@@H]2C=C3 | 5087BB90DA027107_2FC31673CDA619F9_6031_UN | 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(O)=O | 70A5869E8391F18C_2B823FD7CDB3335F_6031_DP | 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2COC(CN)C2 | 0DFAF803F09CFCF7_C9A0E60D228D6705_6031_UN | 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CCC2)C=C | F9DD1FBA555612DF_0F7A544875B0F531_6031_UN | 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC23CC(N)(C2)C4(O3)CCOCC4 | B01F5F13391B5213_14C11BD187E9F1A8_6031_UN | 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC(=NO2)C3CC3 | 8F4C6307F3FFCF50_F52AA5153434D1B4_6031_UN | 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=CC=C2)C3=CC(=C(C=C3)C#N)F | 0FEDDCF6E0176E23_EBD7895E49DDACF8_6031_UN | 29 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=CC=C2)SC3=CC=NC=C3 | 4191CB9BA7FF48A9_C78675DC5FA38061_6031_UN | 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=CC(=C2)F)C3=CN=CC=C3 | 13788B6CDB3C76C3_4FE763F56E790287_6031_UN | 27 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]3[C@H]2CCC[C@H]2[C@@H]3N | A240E538C00A4504_F7E68A54FD4DE587_6031_UN | 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC23CC(CN)(OC2)CCC3 | 072A9CB03BBAE111_1D8DCB69C296D041_6031_UN | 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3(CCl)CN(CC2=CC=CC=C2)C3 | 36FFD72DE69F12C9_B86AC4C6F1C99EE1_6031_UN | 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3(C)CC2OC2C3 | F1240417B2B1B021_83CCC44BC1BCBC88_6031_UN | 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOC2=C(N)C=CC=C2 | B3CD608A1EDA171C_870E8C316B3DA752_6031_UN | 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[N]2C=C(Br)C=N2 | FB01D3A0517F61F4_E992049E7BEEDD3F_6031_UN | 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=C(C=C2)F)C3=CC=NC=C3 | F18083A2481399E8_101CE8F21DE6C86F_6031_UN | 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=CC=C2)C3=C(C=CC=C3F)F | EC2F391573587DEB_111F6FE1CE820AB3_6031_UN | 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=CC3=C2OC(C)(C)C3 | 981877B39AC258C9_A2642157AEA31A38_6031_UN | 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C[N](C(C)C)C=N2 | 26C576254FF5B23C_2302945D09D7D040_6031_UN | 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=N[N]3C(=C2)C=CC=C3 | 13E90AC13E65B93A_E0F153B6959EC927_6031_UN | 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=CC=C2)C3=CN=C(C=C3)C#N | 7858B9BE3D9321B9_13F079D6DFD0F011_6031_UN | 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=CC(=C2)F)C3=CC=C(C=C3)F | A1F62C8842D8601D_0B8F448D075B6D75_6031_UN | 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N=C(OC)C=C2)C | B211A7F3D7CE5BB3_6A545197FD4D13DE_6031_UN | 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCC=CCC2 | A5339763EA616B1A_20E44A5E555888D0_6031_UN | 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=CC2=C(C=CC=N2)[NH]3 | 7DDE68CB7583F1E2_B7BD96E65C2E6DF0_6031_UN | 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CC(C)(C)C2)CN | EFFF44F3E5402F46_E459633733E32D62_6031_UN | 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=CC(=C2)C3=NN=C(OC)C=C3 | AD2E317A606ACE63_29A32CC1AF648A9C_6031_UN | 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCC23CC(C(OCC)=O)(C2)C4(O3)CCNCC4 | F5A1E9D0B6AEE490_5754B9017CD34963_6031_UN | 30 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@]23CCC[C@H]2NCCC3 | 3481BA613EDFD997_12FEEF0EDD27CA4F_6031_UN | 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CSC=C2C(OC)=O | DB1E478B5FB2384C_FA6E20DF23FDB174_6031_UN | 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2OCCC2C | 181146D48C74015E_F6CD7F5BC8A09D51_6031_UN | 21 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]3[C@@H]2C[C@@H]([C@H](N)C2)C3 | C16D60DFF3C21975_67AAB1C0150D9F54_6031_UN | 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3OCCN(C2=NC=C[N]2C)C3 | C7D98E1D56A7C767_61F20B5D522FCE9F_6031_UN | 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=CC=N2)Cl | BC028295479C3782_38DA277F9314CCB6_6031_UN | 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C=C2)C[N]3C=NC4=C3C=CC=C4 | 04B5C6AD899D3704_70131CAABC599B87_6031_UN | 30 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C2=CC(=C(C=C2)C#N)OC)C | 4D70ABDAFD89774E_BF1FDCFB85727EB5_6031_UN | 26 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2CC=CC[C@H]2C(F)(F)F | E32FF3B2D2CDCC5D_1C95619F1FDD6FFA_6031_UN | 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCCC2C(F)(F)F | 2013609B2D38FF9B_DDB3CD124D4A8945_6031_UN | 24 |
CC(C)N1N=C(CCC1=O)C(=O)OC[CH]2C[C]3(C2)C[C](F)(F)C3 | 04EE91E07BDDD9BB_D3DBCC03A6984EBF_6031_UN | 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCO[S](C2=CC=C(C)C=C2)(=O)=O | 396010364978332C_5281B82A06C6B847_6031_UN | 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=CC=C2)C3=CC=C(C=C3)F | E294F792C85CBBFC_92597D954694576F_6031_UN | 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=CC(=C2)SCCC | AD2A8ED54287131A_ACB350234ACD3AB1_6031_UN | 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2OCC2(C)C | 0A5DFA62E2B53079_D19C59316E4444CF_6031_UN | 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=CC=C2)C#CC3=CC=CC=C3 | 128C912EA573CFCF_8FF813639AF61FC1_6031_UN | 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(SCC(C)C)C=C2 | C9A4625D6936CB02_BFA99B916A632A2F_6031_UN | 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=NC2=C(C=CC=C2)[N]3C4CCNC4 | 3151D13B61DBE8C1_B29EAFDDB3FEDE9A_6031_UN | 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOC(C(SC(OCC)=S)(C)C)=O | C23B49D23021C020_4E1C37C24BF72601_6031_UN | 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NOC(=C2)CC3=CC=CC=C3 | FB3850197391EA0C_DF1FADBB0A00148A_6031_UN | 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3(CCOC)CC2OC2C3 | 1FD757BB14849AB8_E25D863F5469ADDB_6031_UN | 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCN(CC2)C3=CC=C(C=C3)C(F)(F)F | B70EE8131E4216C6_CAAE7D1760FDB732_6031_UN | 30 |
CC(C)N1N=C(CCC1=O)C(=O)OCC34OC2(CNC2)C(C3)(N)C4 | A698594444AC1F73_9D92124A0D56CBE2_6031_DP | 24 |
CC(C)N1N=C(CCC1=O)C(=O)OC[CH]3CC[C]2(C[CH](N)C2)CC3 | 16E3EC66A9CCD86F_31748E1BCBCEF5FD_6031_UN | 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C=C2)SC#C | 923BA59117686B35_5C6A3328CC008D22_6031_UN | 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NN=CO2 | 1ED0A2933C242B2F_1A093A10BFA39118_6031_UN | 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NN=C(C(C)(C)C)S2 | 37D924C590AD6100_D766F930F19C27DA_6031_UN | 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC2CCC2 | 2BDD5ECE0367B485_46FA0A99CF2AC58A_6031_UN | 20 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2C[C@H]2C#N | 298AC6A63C0766EC_B937586339B91022_6031_UN | 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NOC=C2C | 000F8179D1DF2225_DFCE815E2DC517F7_6031_UN | 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC23CCCN(CCC2)C3 | F92D00E96681D709_E801CD76E951CD9A_6031_UN | 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2C3CCCC23 | 0B755C7B3E25D47A_BFF94AB39FF31B5D_6031_UN | 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2C=CCN2 | 9D128C0522CA40D1_1705E0736F93EE74_6031_UN | 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=CS2)C3=CC=C(C=C3)F | BE27834291B67954_6475F63AF45045D0_6031_UN | 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC3=C(C(=C2)Cl)OCCCO3 | 39730B900D27CB25_ED41D00E0964A3ED_6031_UN | 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CN)COC2 | FDC03231E3AF759E_8E159C12C5F60044_6031_DP | 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=NC=C(C2=C(OC)C=CC=C2)O3 | ADDBF977E852820B_692D0CF0291BF3A7_6031_UN | 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C(CN)N)C=C2 | DAEAD3CC1E4A4698_5B9E331E5AE0CCCD_6031_UN | 24 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@]23CCC[C@H]2CNC3 | 640B3C7573CA0A68_73D71527D75E8B81_6031_DP | 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC=C(CCC=C(C)C)C | B9EBAC05E19DEBC5_55E5485AC8EF22F5_6031_UN | 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CCOC)CCC2 | 17B6E693D312321D_3E8FE0C7F77D7A06_6031_UN | 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(C2=CN=C[N]2C)CN | 47D8016C383A2F37_59AD3415451D2038_6031_UN | 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3CN(C2=CC=CC(=C2)C)C(O3)=O | 69627CE99D8F87C9_E96F88A731921871_6031_UN | 27 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@]23CCCN[C@H]2CCCC3 | 4525FAF197014879_539FFEBFF95C374D_6031_DP | 24 |
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