smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C4=C3C=CC=CC3=N[N]4C)=O | DE30D8A680D3B5B3_4808A80E26BA7929_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=C(C=CC=C3)CCC4=CC=CC=C4 | 27AD1D26870E0666_86B6321CF5A75455_6038_UN | 32 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C=CC(=O)N3CCCC4=C3C=CC=C4 | 4740DE8064E4B1D5_2F35CCC67E1C9437_6038_UN | 32 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CC=C(C(OC)=O)C=C3)=O | 157266F24F2BCC12_C7C8F7181CDF4AF4_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=C(N=C[NH]3)C(=O)C4=CC=CC=C4 | 2B52ED46E5E52028_93A0FA0736791528_6038_UN | 31 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C4=CN(CC3=CSC(=N3)C(C)C)C(C=C4)=O)=O | 3DEA8279FD712F0A_A0269661C0EC9DC4_6038_UN | 34 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3(OC)CCCCC3)=O | 2E6099662EB0631F_2FC1203B9BE318BE_6038_UN | 26 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C([C@H](C)OCC3=CC=CC=C3)=O | BD53365370321A82_1B7DAAB90BAB7401_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C[N](CCCC)N=C3C)=O | 9EA635AEFDC9976E_4376F3C215D6D010_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C(C)(C)N4C(=O)C3=C(C=CC=C3)C4=O)=O | 49F53B6FD96D9BAF_390F1863AD210032_6038_UN | 32 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CC[N]3C4=C(N=C3C)C=CC=C4)=O | 8A4B1500A85F0BB5_5755A5F75EDCD05D_6038_UN | 30 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C(C)=C3CNC3)=O | EFB81879522C2395_14B175A6F63479DE_6038_DP | 24 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CCC(=O)C3=NC=CC=C3 | 2BF4655A0D504556_C4984B652902E373_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CCC(=O)C3=CC=CC=C3 | 69BF02582028BBCB_BF5BE01E40865858_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C(C=C(C)C=C3C)C)=O | 9634D6A15903E1DA_F920A17684DDB455_6038_UN | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CCCCC3CCSS3 | 52B0A2BF1865426B_3A28380806C5D549_6038_UN | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3N(CCOC3)CC4CCC4 | BFD88393037CCA89_C54D3ED4831927BF_6038_UN | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C(CC)[N](N=C3)C4=CC=C(C=C4)OC)=O | 76E910CBFE092386_A9E05F990FAD9FCA_6038_UN | 33 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CC=CC(=C3)[S](C)=O)=O | DA6220BC3B0463B3_9CC552B0D869140A_6038_UN | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=C(C=CC=C3)F | F18187403B5D7D0A_61019FB531324424_6038_UN | 25 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C(N)N=CC=N3)=O | 1F76260DAA9B46DA_8F901E0E88630211_6038_UN | 25 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CCC3=CC=C([S](NC)(=O)=O)C=C3)=O | F3CC852FAE0096C6_EA5746350FDE8B63_6038_UN | 31 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=NC=CC(=C3)N(CCCC)C)=O | D3DA51FC54ED2B94_0937DE0FEE803BD1_6038_UN | 30 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CC=CC(=C3[N](=O)=O)SC)=O | F5574AC1F39486A4_CF3794FC6CAF35D6_6038_UN | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CSC3CCNCC3)=O | 90DAA19AFBE77A2B_C9A3FF2A58294E1E_6038_DP | 26 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C5=CC3=C(N=C(S3)N4CCCC4)S5 | 4B08D9305E1D88B9_36AF0715265DFCAC_6038_UN | 31 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=NOC(=C3)CO)=O | BC24DC15FB0AAC73_E621A589D85B5C78_6038_DP | 25 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C4(CCOCC3=CC=CC=C3)CC4 | 4AD8A7E783023BD3_A7A86D46688F1FDE_6038_UN | 31 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C(CC)[N](N=C3)C4=C(C=CC=C4)C)=O | 6BBCBC9BC8789F78_1FBD1724048482BF_6038_UN | 32 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CC=C[N]3C)=O | A6B32A8C62DDECE6_C2FEF21DD9394A7A_6038_UN | 24 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CCC3=CC=C(CC)C=C3)=O | 3BFD8246C59405A9_FB10B8A45DCB3984_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CC(=C(C=C3)[N](=O)=O)C)=O | 763F90C3BD496F36_8FD47899E7ECB76E_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CC3=CN=C[N]3C)=O | E30CA8F6BDFAEEEF_71C66E546C98E0AA_6038_UN | 25 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CC3(N(C)C)CCCC3)=O | 1D176F0445DA49E2_212D48A0EDA60C26_6038_UN | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=N[N](C(=C3)OC)C)=O | C5AF03958DC8320E_D15964548DDCF489_6038_UN | 26 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CCCCC(N)=O)=O | 99672B31E2503877_A07259DD400C872C_6038_UN | 25 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=COC(=N3)COC)=O | DB6682B7B41C1B9A_C7FC29769C587DD4_6038_UN | 26 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3CC3(C(C)C)C)=O | DB99600A82B36D66_5F5D68A9B21A866F_6038_UN | 25 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CC3=C(OC)C=CC(=C3)F)=O | A6CB8D3033BB4582_E0730E20ED1E5D1D_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=C(C=CC=C3)[S](=O)(=O)O | E11537266646D169_C3B5F21ABAC04A91_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CC3=CC(=C(OC)C=C3)F)=O | 22DEC957FE4397A4_94402E9A6400126B_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CC3=C(C=CC(=C3)OC)OC)=O | 3123844D232128ED_4C1AFFC563F10238_6038_UN | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CCC(=O)C3=CC=C(C=C3)C4=CC=CC=C4 | 8316B082872898AB_4DD0BE2614388344_6038_UN | 34 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=CC=[N](C=C3)=O | F077B905BAD8CC0D_E7EF395C273C3811_6038_UN | 25 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C[NH]C=C3C4=C[N](C)N=C4)=O | A982320E2354F221_B22FF21977AEC67D_6038_UN | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CC3=CC=CC(=C3)OCCN(C)C)=O | 39A805D5759FB6C5_B94F9D7F19DC94D0_6038_UN | 31 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CN(C)C(C(=C3)CC)=O)=O | 032DF1D66B9DD748_E678C2690FAAAA65_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CC=CC(=C3)[S](C(C)C)(=O)=O)=O | 94A6C26102D6C4DE_469837D8648E86EA_6038_UN | 30 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=N[NH]C4=C3CNCC4)=O | D1F9248CB83F4DAF_69B11FD96DE98352_6038_DP | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=C(C=C(C=C3)C4=CN=CN=C4)F | D442B36FACF3887C_5D7B9D398536BFCE_6038_UN | 31 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C[NH]C=C3C4=C(C)N=CS4)=O | 5D14DBF81DF18FD4_0C223FE856EC4A1B_6038_UN | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CSC3=NNC(=O)N3 | 69E962E0B70C8777_8E7E7DB1EF5283F1_6038_UN | 26 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CSC3=NC(=CC(=N3)C)C)=O | F6FBA3563633DCB3_2ED735AC4ED0B934_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C4=C3C=CC=CC3=NC(=C4)C5=CC=CC=C5 | FCCEB0ADE8F9BA0C_447DBEFF64D7D75D_6038_UN | 34 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CC(=C(C(=C3)OC)C)OC)=O | 38ED297F6EFFEDB6_BC8FA3010E671BA1_6038_UN | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=CN=C(C=C3)OCC4=C(C=CC=C4)F | EF952DCA979B0B9C_76816AD7DC753399_6038_UN | 33 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=NOC(=C3)CSCC)=O | 578DB0E0E5E491C6_CE03065F1DAC4E6D_6038_UN | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C([C@H](COC)C)=O | E1BC510EC6842353_987C1AD687F9D42F_6038_UN | 23 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CC(=NC=C3)C(N)=N)=O | 8626A47DC5A80ECE_C90692F6C7149632_6038_UN | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CC(=C(OC)C=C3OC)OC)=O | 8BAA820EE78058ED_A948E1DEB544089B_6038_UN | 30 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C4=CN=C(CC3=C(C=CC=C3)F)S4 | 73BF27258F6270B3_D89DBE426CC32E4B_6038_UN | 31 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CC4(N3CCN(C)CC3)CCCCC4)=O | 02EA5D91DAD82809_14CA8193AAA90426_6038_UN | 32 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CCCCCC3=CC=C(C=C3)F | 1A84B1A41EA51714_2A7DDF69E7629BCD_6038_UN | 30 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3CCCC3(C)C)=O | 922B62EAF842A25F_86B1EA68650FB091_6038_UN | 25 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CCC3CC4CCC3C4 | 0DBDC44FDC1B7F07_4EAA1CF9E7CD1086_6038_UN | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3N(C)C(CC3)=O)=O | B03102CF6ADC75B1_74C35BB792D5C9F5_6038_UN | 25 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C(C)C=NC=C3)=O | C56D4B059C81CB6E_BECCE563BB59C3DC_6038_UN | 25 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CC3=NC4=C(C=C3)OCCO4 | B15EED6EC22AE9BD_ECFE5D049C0C56DA_6038_UN | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C4=C[N]3C(=NN=C3C=C4)C(C)(C)C)=O | B0B1722C526DB0A0_37A60B58F5A6CA10_6038_UN | 31 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CC4(CSC3=CC=CC=C3)CC4 | 97011D44A78A5CB6_8F867F6FE3EE8980_6038_UN | 30 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=N[N](C)C(=C3)N)=O | EB4CB872DE749E70_539FFE40CF77673E_6038_UN | 25 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=COC(=N3)C4CCC4 | CC456286660E7305_BB19CBB5FEB3048C_6038_UN | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C[NH]C=C3C4=CSC(=N4)C)=O | 33AF293E8314D114_902DEAD75EEE8B6C_6038_UN | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=CC=C[NH]3 | E00F5738D9317A6C_35CFD8838D0C3077_6038_UN | 23 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C(C3=C(C=C(OC)C=C3)C)C)=O | A2E0503507E11DBE_DC557663B27E6723_6038_UN | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3CCCCCN3)=O | 1F063F932F410B2F_58AF8BE74DD5E5EC_6038_DP | 25 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=C(C(=CC=C3F)F)F | 022B29B0F27239C9_2D050D042C5DA60A_6038_UN | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3CCN(CC[S](N)(=O)=O)CC3)=O | 00AEB33220ABCA41_D46BB477C385735D_6038_UN | 30 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CC(=C(N=C3C)C)C(C)=O)=O | 59D4B33DC024F4AF_7BB806B597B960DC_6038_UN | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3CC(C(C)(C)C)C3)=O | F59DEA1FB04041C8_178FB6FC76114014_6038_UN | 26 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C(OC)[N](N=C3)C4=CC=CC=C4)=O | ACC4E015B9F9CDDA_80D941BEF41380FA_6038_UN | 31 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=COC(=N3)C4CCCC4 | 80652F01CABC87DC_BC4EE43959526520_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=COC4=CC(=C(C=C34)C)C)=O | 9B0FE8763105C779_DCB28AFE11FEFDE7_6038_UN | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CC=CC(=C3)OC)=O | 328EB509C21BFAE9_692B29883228684A_6038_UN | 26 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CC3=CN=CC(=C3)C)=O | F024E57653547E83_44820E5647D15D6A_6038_UN | 26 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C(OC)C4=C(O3)C=CC=C4)=O | 8CDD0D9EA7A38343_C6ADBF7505EC2308_6038_UN | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C(CC=C)C3=CC=CC=C3 | 8EF224A9F64EC81F_BA07CAF631BAB759_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=C(C=CC=C3)SCC=C | 29AD5C5665914E25_70130866E5D040E5_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C(OC)C(C)C)=O | F1BA3D77D9245A44_8FC74F9FE8EFBB4F_6038_UN | 24 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3CC34CC[S](=O)(=O)CC4 | 3865ACD02EA7432F_BE5305CB8A2AA634_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=NC=CN=C3 | 78EC3ED868608C1E_45A5045C310EB6F3_6038_UN | 24 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CC(=CC(=C3)[N](=O)=O)C(OCC)=O)=O | E8B2C2EB336C31DC_41E4D89D7618CA2F_6038_UN | 32 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CCCCC(OC)=O)=O | B17FCE9F2F5F65A8_A2DE5ED22FAC011B_6038_UN | 26 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C(C)ON=C3C4CC4)=O | 22FF4593BE712F58_EBE560C398690132_6038_UN | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C45CC3CC(CC(C3OC)C4)C5)=O | 7C06C25F2F41DD21_1E32109984D46B85_6038_UN | 30 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C(=C)C3CC3 | 232CF2AD540FC1D4_A2DBE2C3B07DE2EA_6038_UN | 23 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CC=CC(=C3)CC(OC)=O)=O | 7CA6C27737828DBB_04CD7C7121ED8845_6038_UN | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=CC4=C(N=C3)SC=C4 | EA6E910D18F5492A_36440FFBEDB0ECB4_6038_UN | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CC(C3=CC=CS3)[N]4C=CC=C4 | 222C9AFEB82FEDCA_AB8936AD69A06D9F_6038_UN | 30 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CC3=C[N](CC)N=C3)=O | 6AAD66C64E422339_AA12CF0EA8763C43_6038_UN | 26 |
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