smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN5CCC4(CCCCC4)CC5 | 35D20F2C2435BC71_FDA475845F6F2B6D_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H]4CNC(=O)N4 | 5DD30E46C4F64447_6D63AD084D4E735C_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=C(C=C4)OCC5=CC(=CC=C5)C#N)OC | 76E82562F48501E6_378EB8E4C95685F1_6031_UN | 38 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CN(C)C)CCCCC4 | A0FDFBFC7D057E29_062990440E2210C3_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCSC(C(C)C)=O | 9D7DF71D4D3A9258_EF146D1AD359AA33_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H]4CCCN4 | F00D42207E72638D_42F85FBBFBEA4522_6031_DP | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC6OCCN(C4=NC=NC5=C4C=C(N)C=C5)C6 | 2092BF9E5EB22B8E_553DC5684F02C4E5_6031_UN | 37 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H]4CCCN4C(C)=O | 6B8DE7ACCDA7F541_D9B44E950F5999DA_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCSCC(OC)=O | 76F5A827C61C68E5_7E1D3DAED713172E_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(C)CCC=C4 | 87312ED867111B96_C6EA1023DEB9B3CA_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(N(CCC)CCC)(C)C | EDCC368A62C84BA7_C6015A586D9BDD48_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4COC(CI)C4 | E9D5A9BC23949F6C_22975D3938DE2FB9_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CN(CCC)C)(C)C | 8954512606A60F58_50188D1B1FB54163_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOC(C(C)(C)C)CN | D99B5A8D2AC47558_116D77C4B6989A2E_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=NO4)CC5=CC=CC=C5 | CC3BBF2CC41A919F_BAA5234B3502BB9B_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H]4C[C@H](C(C)(C)C)CNC4 | E7437EDD1BE5AA2E_70F29CB0E668BD44_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC=C(C=C4)OCCF | 16ABD1CE5D6B7B52_051B42D564E981EC_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCCC4=CC5=C(C=C4)OCO5 | 5BEE06EC6BBBA5C6_22107ACC90FBDFA5_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[S](=O)(=O)O | ACECFAC4AD1E149D_F13B14C02E700531_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(ON=C4Br)C5CC5 | A7A90A7F9BAD61C6_8F18FC04D0BAE220_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC57C4C8C6C4C5C6C78 | 046BCADC00A7ED3F_EE2846393370148D_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CCCCC4)C(F)(F)F | A23C73B87B07BD2D_360F17F05A8EDD4A_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCN(CC4)C(=O)C=C | C0C9B4F86D0F14BF_53AD975CA88E0390_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(C)NCC(C4)(F)F | 7596C4DE5689035F_9A1559ACA05FECF2_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H]4CCO4 | C0C7548FEB52BEB8_7A4C4527EEA2A90C_6031_UN | 24 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CN(CC(C)C)C)(C)C | 013F7C86D2C064F5_890CD78A23492ECA_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN4C[C@@H](C)NC[C@@H]4C | 5413FAE9D9966A07_96D4829CBFBE4337_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC56CC4CC(CC(C4)O5)C6 | 122D1DB24407D1EB_A9E55428B2C322D6_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(C)CCCC5=C4C=CC=C5 | 749B15F8B145CA8D_90F4A3003E0BF6A4_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=NO4)C(N(C)C)=O | 433B94BC755E9DFF_F71C750FDDDDAB6F_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C4CCNCC4)F | 7C2CD7F98806A39A_323E7633CB41B6D4_6031_DP | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCC[N]4C=CN=C4 | E66B0F2EC1B7ECF3_672890BEE088C007_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=N[N](C(=C4)C)C(F)F | CED6F66E355B0C01_068E9B23F434CB79_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5=C[N]([C@H]4[C@H](CN)COC4)N=N5 | 49FC811687DBE8D7_F72DB03195BB306C_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)C(C)N(C)C | 4C7FB1ED048A00FB_80306FA1CB28AB44_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN4CC(C)C(C4)C | 9ECDB4E321379ABB_448C4614133D334F_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CCOCC4)NCC5=CC=CC=C5 | 8AED2DF173AF8084_EF78BA2646DF4D80_6031_UN | 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5C[C@@H]4CCCC[C@H]4O5 | 5320FC705A21FDEB_7F92D065E4930A9A_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[C@H](N)C4=CC=C(C=C4)C5=CC=CC=C5 | 69E5CAD59F4925E0_6F8D21CFFE478256_6031_UN | 35 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@]45CCN(C)C[C@H]4CNC5 | 2B1D6A5B3047F8B0_1CDF48BCF788E19C_6031_DP | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=CC(=C4C(F)(F)F)C | 1B54AEBA675B6BB5_8C0004D7D9F4DEF2_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H]4CNC(=O)N4 | 1DDB73D25A4B521C_16B8C06AE0170DE3_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCSCC(F)(F)F | 0A8235E06C0DE4C7_84342296962F1E51_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC=C[N]4CC5CCOC5 | D1BF383B556EF8AF_68D093BBBC393946_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5=CC=C(C4=C[N](C)N=C4)C=C5 | 1556A770F2B6D494_A1C542034D487EA1_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)[N]4C=CN=N4 | 6D885B37B7DF37E1_17EBDED1ED3D5987_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CCCC4)C5=N[NH]C=C5 | F52CD4A50FC49011_163DC10D973C0944_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CCOC)CC4 | 6B8494E66ED319FD_ADFF4163C71F1C9D_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=C(C)N=CC=C4 | 9C8D183B47C08B8B_DCEE14E586509BD5_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC(C)C(F)F | 414C19A9580B374D_77FFEF03875BDD74_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C)N=C(S4)C5=CC=C(C=C5)Cl | C7AEA0970B9A1A29_997A9C8C78E17991_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC5=C(C=C4)C=CC(=C5)CC#N | 2F4117030461F282_1DAA61A993230949_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C(=C(C=C4)Cl)F)F | A643F1B6158931A4_A4F8D8E35215BADF_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)(N)C(F)(F)F | B0E6637D7581F6AF_30B91038AF2985D1_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(N)CC(C4)(F)F | 03AC9FDEFC9A251E_B608B21D73A7E8A4_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5CCC4=C(C=CC(=C4)F)O5 | A9D334C68FF8BD10_C4BC7FE417481167_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C([S](C)(=O)=O)C=CS4 | 47E4CB9F2E25AB82_D9CFA87DB716092A_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H]4[C@@H]5CC[C@H](C4)N5 | 9722306FABEC41B5_497AB51D6B0ECBDD_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C(O)=O)N | 09872DAE57C5E148_0A09B997702D9A52_6031_DP | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H]4CC(C)(CN4)C | 8B61B4C6B6C5A5D5_FEDDEE7EB300C541_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4C5CCC45 | CF91CF15D0C9CA14_DE06060D90EB7D62_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H]5CC4=C(C=CC=C4)CN5 | 2827590D9B74D2E0_FFA919C664760971_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CCCN4)CCl | 069F0B7772EFC163_D76E5E60FD2C41F4_6031_DP | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC45CC(C(OCC)=O)(C4)C6(O5)CNC6 | ED8E61968A69230C_D185564F5E98D6C7_6031_UN | 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H]4[C@H](N(C)C)CCC4 | 9DD931B9BB6BECEB_A0587AF572C6D5D1_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H](N)CF | 03E4A7A8666C21FD_DE9AF1C33DA5258B_6031_UN | 24 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@]45CNC[C@H]4CCCC5 | C79AC1E6DAA675EA_32D8C72CFD5C9E19_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=NO4)C5CCNCC5 | F3FE1A08E6BB99A1_ECB153C4E3171A09_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C(=CC(=C4)Br)Cl)F | 61DFEC6DB66A5B8B_3A348AA6B9C8D9A1_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=C(OCCCCC)C=C4 | CBA6F4B3D27A605C_D6B940A86C9CFF69_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=CC(=C4)SCCCC | 45D33C3BAEAA41DF_25C30B0C33C7BEB9_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=C(NC)C=CC=C4 | 12EF21758847957C_AB64FFCE86B82E0D_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=C(C=C4)F)C5=C(C=CC=C5)F | BC8FC43BED429B38_CBA411862CB10753_6031_UN | 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5CC4(CC4F)C5 | E4242E29EB1628F3_E1F7FB55605A344B_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC56OC4(CCNCC4)C(C5)(N)C6 | 11983880CB8BE3EC_C9A96AC10431A502_6031_DP | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC45OC(C)(C)C(C4)(N)C5 | 9FD71416D90F4FCE_6B43EF83FF29E20F_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=CC(=C4)[N]5N=C(C)C=C5C | 6A72A9C28173D7CE_679DBC123A3761FD_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CC4=CC5=C(C=CC=C5)Cl | 903313A519BC4AC3_80A027EDD957A4E0_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=C(CC(C)C)C=C4 | 7BBCBC8D0AC4B564_1099A426B25902D4_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCC4=CC(=C([N]4C)C)C(C)=O | 425EC06F86F0E02F_92BE6C1023DD990A_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5=CC=C(C[N]4N=C(C)N=C4C)C=C5 | B3A9E0A75825CDF4_893EA12029845D82_6031_UN | 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(OC)CNC4 | 0B257BC94BC1973C_EC747C4D79CD3E17_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[CH]5C[C]4(C[CH](N)C4)C5 | 97D1ACE8BE5E6FB3_DDD0DA410546F9D2_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(OC)C=CC(=C4)C(C)C | 644550932D72D9F2_6658979E8BC6BDF3_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=CC(=C4)C5=CC=C(OC)C=C5 | BF7D157AE4B49EF2_EEDFA9D25641598D_6031_UN | 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[C@H](N)C4=C5C(=CC=C4)C=CC=C5 | CD864E7F7F0A55F9_7F2FE4823B9B81F0_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H]4C[C@H]5C[C@@H]4C=C5 | DD059E99CC25D7D3_B968B8C637674CEB_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC(O)=O | 00BCDB5E8125B8BF_BD2991623772664D_6031_DP | 24 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4COC(CN)C4 | 0E1F91956E3577FC_5F0B48B8D84C3217_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CCC4)C=C | 37CDA4D566043E26_99D1FAFD8F71A023_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC45CC(N)(C4)C6(O5)CCOCC6 | 496DDF6F4021264B_826AB5647D28A4BA_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CC(=NO4)C5CC5 | EED6C99E7266B46F_63810BA0CEF584A6_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=CC=C4)C5=CC(=C(C=C5)C#N)F | 5CA009F8C6C946B4_7D7C27EBB31CF9EA_6031_UN | 35 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=CC=C4)SC5=CC=NC=C5 | F930452B1DB7D300_512DDB69A562D573_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=CC(=C4)F)C5=CN=CC=C5 | 9708C4365E8BFB3F_D94CCD4094B85795_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H]5[C@H]4CCC[C@H]4[C@@H]5N | CD09FE5038A01AA5_614D24E1078CB095_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC45CC(CN)(OC4)CCC5 | 96F211C3206CE773_8B2665DC38578553_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5(CCl)CN(CC4=CC=CC=C4)C5 | 94AB5D3D07F7C6BF_2EC16A730B08CBF3_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5(C)CC4OC4C5 | 3A2859FB8ED1B9D4_15676AFE3B7DE99A_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOC4=C(N)C=CC=C4 | F725E66B64434589_11A5228491FCF240_6031_UN | 29 |
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