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(C3=C[N](N=C3C4=C[N](C)N=C4)C)=O | 3651229BC15800C9_2872E4D3FE021F70_6038_UN | 30 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C(CCCCC)(C)CC)=O | E97223D32DC245CE_4022A6A70BB17F5F_6038_UN | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CC3OCCCO3 | 6B30ED85C5303C4C_C6B2CB07B355D945_6038_UN | 25 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C4=C3CCOCC3=CO4 | 4074A5C6B4A38F49_65E9E345F4F78147_6038_UN | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CC3=C(C)OC4=C3C=CC=C4)=O | 781A3FD8EABF9483_CCB7F87890F63548_6038_UN | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=N[N](C=C3)C4=C(C=C(C=C4)F)F | 851454F1D56CDA7A_954055AA8F961D8B_6038_UN | 31 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C4=C3C(NC(C3=CC=C4)=O)=O | 5572B09AF7839910_059D6C9DB867831F_6038_UN | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C[NH]N=C3C4=C[N](CC)N=C4)=O | 563D358C83F5EAC1_D05D29B901C94F46_6038_UN | 30 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C(C)N=C(S3)C4=C(C=CC=C4)C)=O | 82EECD147D2C26D1_2481EBC722D4352A_6038_UN | 31 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CCC3=NC(=NO3)N(C)C)=O | 1141F9206480CDBA_1FDD98FC2C9DA15D_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CCCC(C3=CC(=C(OC)C=C3)OC)=O)=O | CF6314D348CD7037_2ABB513196D90886_6038_UN | 33 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CC(=NC(=N3)SCC)N)=O | E416015099F0F2A6_B677764EC71D2612_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C4=C(N(C)C3=NC=N[N]3C4)C)=O | D6FE806E51EDEF9A_3C2D16D44133F60B_6038_UN | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C(N=C(C)N=C3C)C)=O | F6143F5D3FA1B5D5_C8AC31C7A6BA76C7_6038_UN | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=NOC(=C3)COC4=C(C=CC=C4)F | 3BF7DA3E58AE7D84_9B8C50F4F9EF2807_6038_UN | 32 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=C4C(=NC=C3)C=CN=C4 | 57626D0FE3D55EB5_4AD1FD78638A67EE_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C4(C3CCC(C)CC3)CC4)=O | AACAEE609E78775F_75DDC3CB2B5201ED_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CCN(C)C3CCCCC3)=O | C647FC8968667207_2A124F509C24F087_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C(N3CCCC(C)C3)=O)=O | 8F0065065E40E88C_E1809106238C737E_6038_UN | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=COC(=N3)C4CCOCC4 | 6B149A407E45EEE8_89A78C7388712E93_6038_UN | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CCCC(=O)C3=CC4=C(C=C3)OCCO4 | FC731C9FB4577F28_92FD0607E701499B_6038_UN | 33 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=NC(=C(C)N=C3C)C)=O | 9C993B803709BF7A_A5D7D69C3A3A7B9F_6038_UN | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=C(C=CC=C3F)SC4CCCC4 | E926F9C6CBDEA98D_D3EB501A35CC77CF_6038_UN | 31 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C#CCCN(C)C)=O | 79212E4D975A020F_E16D6DC3FDFED82F_6038_UN | 25 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CCC3=NC=C(C(C)(C)C)O3)=O | C933F87AA756DA25_AC519E78D7CD7E2C_6038_UN | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C(C)ON)=O | 931351980F240CB9_671FA501C670171C_6038_UN | 22 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C(COC)[N](N=C3)C4=CC=CC=C4)=O | B208662E768F7155_33E8F46C56EE4192_6038_UN | 32 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C(C=C(C(OC)=O)C=C3)F)=O | 5C398E22A0AE5C48_89AF7F1606DC29AD_6038_UN | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CCN3CC4=C(CC3)C=CC=C4 | 021E3C193750C62D_00BB61615B009EA4_6038_UN | 30 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C(N3C(CCCC3C)C)=O)=O | B060B80BD18F2723_F432F8E898C84FDC_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3(C)CCCCC3)=O | 4ACDA436C58B7D31_F317028C4CB023BE_6038_UN | 25 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CCC3CN(C(C)=O)C4=C3C=CC=C4)=O | 5918FF1AF4F7FD2E_7955265D9048E86C_6038_UN | 32 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3(C(OC)=O)CC3)=O | D497A69BFCC0981C_4C998E91187135E3_6038_UN | 25 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C(N3CCC(C)CC3)=O)=O | CFDFDE65C49113F6_47A3A5E55C5ADF68_6038_UN | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C4=C(C[S](CC3=C(C)C=CC=C3)=O)C=CO4)=O | FDA8C554113A3F30_96AAFA401F9DAB2B_6038_UN | 34 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C(N3CCCC3CC)=O)=O | 96F7833F664959EC_70F9F3C9C388EB4C_6038_UN | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CSC4=NN=C(C3=CN=CC=C3)[N]4CC5=CC=CO5 | 34417889F72D5B5A_BBB51D0D60A55D6A_6038_UN | 37 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CCN(C3=C(C)C=CC=C3)C(=O)C4=C[N](N=C4)C)=O | B268F5D15CE94653_5F41331427AB02A7_6038_UN | 36 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C(C)[N](N=C3)CC4CCOCC4)=O | 2484B80148DD4B77_956F945337DB4FF0_6038_UN | 31 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3NCCC(C)C3)=O | 3087F6B180F587F3_15B98B14E4580B5C_6038_DP | 25 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3CCC(OC)CC3)=O | 13F7EA8FFE4C6B11_1CCDF9CD2599304F_6038_UN | 26 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C4=NC=C3N=CNC(C3=C4)=O | 17E80BB4060CE980_E80EF51C6709259E_6038_UN | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C([C@@H]3C[C@H]3C)=O | 9C40C71576DB1159_AA4126FD20DA3EAA_6038_UN | 22 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CCC(C3=CC(=NC=C3)OC)=O)=O | 1E0C2F1D51ADC960_E7C83B90DF7843E7_6038_UN | 30 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3CCCN3C4=C(C=CC(=C4)F)[N](=O)=O | 7EE7E15CAB544F27_4E47860E0C687369_6038_UN | 33 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C(C=CC(=C3)C)[N]4C=NN=C4)=O | B67135D89BADA983_A947E03006473558_6038_UN | 30 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3CC=CCC3C(=O)N4CCOCC4 | 53F899BB56934C76_2EE0B1224A602ACB_6038_UN | 32 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C([N](N=C3C)C)[N]4C=NC=N4)=O | 753D1E4CC493CC31_A60A85EE6BBFFE47_6038_UN | 30 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C(OC=C3C)C4=CC=CC=C4)=O | F75179C3DA25E320_958DD364BBC26D04_6038_UN | 30 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C(C(C)C)F)=O | A4FE575101862399_965B2B67003C2798_6038_UN | 23 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=C(C(=NC=C3)F)F | D2647AB11CCD5371_9CE8F716E90B3FA6_6038_UN | 26 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C4(CC3=CC=C(C=C3)F)CC4 | CA3FC734ADD78941_9271529172C7E43E_6038_UN | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C([C@H]3COCCN3)=O | 537DE8ED47BB1EC9_A46E144DF57C2773_6038_DP | 24 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C(C)C4=C(O3)C(=CC(=C4)F)F)=O | C7902F016C99E32D_2DAFC491F0B4D837_6038_UN | 30 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3CC34CCNC4)=O | 7CF7C41B30FAACEA_76EB6FE1F0131275_6038_DP | 25 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3(CC3)C4=CC=C(C=C4)C#N | 84A9F8505382566C_81B8937B64166B9A_6038_UN | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CC=C(N[S](NCC)(=O)=O)C=C3)=O | 20F8495DAF754B89_1D20292421831AE3_6038_UN | 31 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C4=CC=C(C(C3=CC=CC(=C3)OC)=O)C=C4)=O | F6E17CCAE27C0A2F_26A918C8D941592A_6038_UN | 34 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C4=C3C=N[N](C3=NC(=C4)C5=CC=CO5)CC6=CN=CC=C6 | E9C24D5B0B3AB349_FAE077E30F1EB3D3_6038_UN | 39 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CC3=C[NH]C4=CC=CC(=C34)OCC)=O | B60FEA31F38E2B66_2DC5A48F1FC784FA_6038_UN | 31 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C(CCC=C)C3=CC=CC=C3 | 4EE17873C77749B6_F5038F1F831C80EF_6038_UN | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=C([NH]N=N3)C4=CC=CC=C4 | 37FBB516AF780561_4F442F17BDC99558_6038_UN | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=N[N](CCOC)C=C3)=O | EFEE8FA7BA6AED77_98F5A716B4677B36_6038_UN | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C4=C(C3=C[N](C)N=C3)ON=C4)=O | 1A4A707DF039B206_8BD4E1F3D4069E1D_6038_UN | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CC3=CC=CC(=C3)COC)=O | DDF202485B1CC131_8EE1E4B2D8324766_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=C[NH]N=C3C5=CC4=C(C=CC=C4)O5 | C21F376C1C10D8C3_983B5F606CF6763C_6038_UN | 32 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C(OC(C)=O)(C)C)=O | 00B686AB285E811F_AD61F25FB893CBFF_6038_UN | 25 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C4=C([N]3C=C(C)C=N3)[N](N=C4C)C)=O | 6D15CA488FD6FD15_D870230D036338D6_6038_UN | 31 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C4=CC3=C(N(C)CC3)C=C4)=O | 77B3FDECD8A7EA05_3190B38644A7242D_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3CCC(C(C)C3(C)C)=O)=O | F3DF77C48C72DA5E_25557DC1F9F978DE_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C[C@@H]3CCNC3)=O | C49B66B301F4D0DE_8ED7B3A496E93EB2_6038_DP | 24 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=C[NH]N=C3C4=CSC=C4 | F40E29F7273561AC_E9C2403BC37C141B_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C([N](C)N=C3)[N]4C=NN=C4)=O | 55521B5CAF733E3F_FAE62A975B5F449C_6038_UN | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=CC(=NN=C3)C4=CC=CC=C4 | 965C0625C7FD9DF1_E9A688AD14B99857_6038_UN | 30 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C(OC)C=C(C=C3)C)=O | C12E29466FD2BC80_3A45FE478C4C9BFA_6038_UN | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3(CNC3)C)=O | 11553EC48C054DE9_15C3FEE025DC29DC_6038_DP | 23 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CCCSC3=CC=C(OC)C=C3)=O | 53CB454DECE0B904_00871B990CCEB926_6038_UN | 30 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C([C@@H]3OCCNC3)=O | CD51AEE43944D847_86B4077F1093159E_6038_DP | 24 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=C(ON=C3)C4=C[N](N=C4)C5=CC=CC=C5 | 61620B7E050D5483_6C8161DDB295863C_6038_UN | 34 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C([C@H]3CCN3)=O | 03A476349876BD75_3C1915D4E69891B5_6038_DP | 22 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C4=C([N]3N=C(C)C=C3)[N](N=C4C)C)=O | 5B68A1B6DD98FD81_42136EDD4BBF89FD_6038_UN | 31 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C4(CC3=C(C=CC=C3)F)CC4 | F1C237DFFA354CB8_04D727D12C75DD1F_6038_UN | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3CC(C)OC3)=O | FBABFBDA0E0A919E_5141F0A00A81A96B_6038_UN | 24 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3CCCCC3OC)=O | 3DD7C68ECF13676D_CCAD16DF7F854EF4_6038_UN | 26 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C(CCOC)(C)C=C)=O | BF2FD35EE632FD36_E97D2EDCABB41532_6038_UN | 26 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=C(SC=N3)C4=CC=CC=C4 | D83504E2AE79A678_E43D75DC1C26B187_6038_UN | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3(CC3)C(=O)C4=CC=CC=C4 | FA09C7D57FFBE760_4832B195CCF1BB9A_6038_UN | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C4=C(C3=CC=C(C)O3)ON=C4)=O | 6F54C0FF506DBC6F_0E27BA0D7C71FEB2_6038_UN | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CC3=C(COC)C=CC=C3)=O | 4DB488CD040AA753_68A0AB505DB6E9D1_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C([N](N=C3C)C)[N]4C=CC=N4)=O | FEA65B38138F7D95_AC744F59AB690486_6038_UN | 30 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C([C@H]3CCNC3)=O | 5DBC6ED7FAA26BFF_FCB41088D547A8C6_6038_DP | 23 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CCC3=C[NH]C=N3 | CD537701B355FAF5_30CEC82C3B394E64_6038_UN | 25 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C([C@H]3C[C@@H](CN3)F)=O | 6211AD4DB389166F_48DBFA4C45F221E1_6038_DP | 24 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CC(C)N3CCCCC3=O)=O | CB24A2E3B58959A3_0C49A21B92563D07_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C([C@@H]3CCNC3)=O | 2C6EF95063C69639_0E60ABCF201824E6_6038_DP | 23 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C4=C(C3=CC=C(OC)C=C3)OC(=C4)C)=O | AE0A74C00B799F02_E2C3149232B33C4B_6038_UN | 32 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CC3=CC=C(OC(C)C)C=C3)=O | 540F8998091E7C2C_F5A23BF2EEF69195_6038_UN | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CC3CCCNCC3)=O | 1BC79FE45055F599_4BC7D1CC84F6CC6F_6038_DP | 26 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CCCCC(=O)C3=CC=C(C=C3)F | 9BAD1E17BC447D19_F7AAF1B4ED9FCCD7_6038_UN | 31 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CN=C(OCC)C=N3)=O | B8D8FE66E1A3856A_361500405ED72E81_6038_UN | 27 |
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