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)OCCC4=CC=C(N)C=C4 | 81E182E49A3B0CA4_3DE8A037DD8A3167_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=C(C=C4)N5CCN(CC5)C6=NC=CC=N6)F | DE67DBBC133E5A32_51ACF14D78EBFB6F_6031_UN | 39 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCCCCCCCCC4=C(C)C(C(=C(OC)C4=O)OC)=O | D003841222F67D7C_0872C63BCC6FF0FB_6031_UN | 42 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CN=C5C=CC(=N[N]45)Cl | DCEDB91A06D9D99B_0C5122074EE777C7_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5CNC4(CCC4)C5 | 9A2F68C257B0D6E5_E45CE2118520FFDE_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=NC(=N4)[N]5N=C(C)C=C5C)C | 76D92E578AA2F854_CC8CB80A8F770EE5_6031_UN | 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(N=CC=C4)Cl | 7F5F8C9B7FA12DBC_C53C45B1ABBF65F1_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5CCN(C4=C(N)C=CC=N4)CC5 | A8DF2F1C3C04AA0A_ECA0F2CDD06106D4_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CNCC(C)C4 | F3DD1874A2545525_868899FA06ABC788_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5=N[N]4CCCCC4=C5 | 6380FB6E30FCF7A8_1053A8460979D884_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN4CCC(CC4)=O | 82F8A957AA8DD79E_C7E5F5756466724C_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5=NC4=C(C=CC(=C4)C(F)(F)F)O5 | 2F2179361EDEA168_B585B409FE09DA28_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4OCC(C)N(C4)CC5=CC=CC=C5 | 5F1FCDE69DACBA9D_4CCFDEBFFC15A5F5_6031_UN | 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC=C(C=C4)F | CE72A041C88EA632_DE868180CF3A1932_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCCN4CC5=C(CN)C=CC=C5 | 16680155231D10F8_EB66A20B021AA0A1_6031_UN | 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CC4=CC(=C(OC)C=C4)F)C | F4C05C44341A2E95_5D2E8BE6CBABEC8D_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN4CCNCC4(C)C | 994DED85532B5996_9E14521DCEF1C5F4_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4CCNC4 | 6DD5BEF9E2614E2B_4540283E2EF39667_6031_DP | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H]4OCCNC4 | 456F9EE306AF9127_AE1B65A6DA9E2E35_6031_DP | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(OC)CCNCC4 | ABC5E9C2F81DD1A4_6DBEE41C31141E26_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H]4NCC[C@@H](C(C)(C)C)C4 | FA623E42A40EA7BE_ABE6CE3BFDBDF980_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOC4=C(C=C(C=C4Cl)Cl)Cl | 2CCD397FB9330789_B10D409EB760A239_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C[N](N=N4)C5=NC=C(C=C5)C(F)(F)F | 6B606594A1D4B471_7BEA36FDD5D48461_6031_UN | 35 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC(F)(F)C(F)(F)F | 14DC0636B1C2DAFE_6B70D3F2FC804BC0_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5=CC=C(C4=NN=C(C)C=C4)C=C5 | 7A36A59372865087_3BC328BC95402536_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C(CCC)C)N | 440592594B006AEC_F20FF203C7E0BFCA_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NN=C(S4)C5CC5 | 103206EA87B92015_480AA5034D6A936D_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C)C(=CC=C4)Cl | EF56269D6EC264E1_146DD6768274D3B5_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(COCC5(N4C)CCC5)CN | C3669CD800EE3397_D93177C9B2EA8F71_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(OC)CCNCC4 | ABC5E9C2F81DD1A4_1E750BA61354B619_6031_DP | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(C(OC)=O)CCCC4 | D05808FBD083C6A2_F8E789E5D1CE58E7_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C)[N](N=C4)C | 2524E7854A344C1C_6BF857A8D1D0F638_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCNCC4=CC=C(C)C=C4 | 22B9A195CA7FE4EA_B1327F6DF4E2E0D0_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CC(C)C)CC4 | 9EA1C64E2DC9AB1D_7F74874C894FE3D5_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(OC)(OC)C4=CC=NC=C4 | 74DE8C6F53D2E4EE_C57F69C3E69BDA5A_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=COC(=N4)C5=CC(=CC=C5)C(F)(F)F | AB7325024C85395D_5A17770AB7AB0D46_6031_UN | 35 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C[N](N=N4)C5=CC=CC=C5 | 0072D8744ABBE640_4DC24B28E07085F0_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCC5=C[N]4N=C(C)C(=C4N=C5)C | FF2C1522EF019FA6_E5C57404CDE5BC93_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC(N)C4=CC=C(C=C4)Cl | 777EA4AFBD6C9BDD_91D0D31EE4C07B3F_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CCCC)(C)N | 5D89055C08F535AE_11D2074FBF8E7D86_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC(=CC=C4)OC(F)F | F592DFA85C3B51F2_68206269A37CABF4_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4COC(=O)O4 | 7CB546D09AB48462_ECAEE88F3698AD15_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC(=CC(=C4)Cl)Cl | A846E73009595488_4E05B354AE1E7A13_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5[C@@H]4C[C@@H](C4(C)C)CC5 | 50F4654E2BFDA9D3_B525E5ECF8FC75EF_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CSC(=N4)COC | 0EBE4A861289635E_BF2954E135E85C67_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(OC(=C4)C)C(F)(F)F | 1BDBD3EBFE1A02BA_EE5850FF75C96D9C_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@]4(C)COC[C@H]5CCCN45 | C96B74F26A17CB97_ED675C3E4926428D_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CCCC)CC#C | B91C1B417BDF461F_EB7651DE6600B9F7_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C(N)C4CC4)(F)F | ABF0BBA9A26005A3_8282F1B9A98A0516_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4C(CN4)=C | 818436EFFB9D1021_F4E7FFD680983C52_6031_DP | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCC(CI)OC4 | C2B1E4FBDE6A8115_948A0BBA1AEF9DE2_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4(CC4)C#C | 4C97560366DC70CF_00A8C052E7436303_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)(C)CC(=N)N | E0E942BAFA3CA0E1_7D096594268CEA09_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(N)C[S](CC4)(=O)=O | 3051F05A23FC607C_B01D7B45BBA2E37A_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN(CC)C4(CCCCC4)C#C | E520A07643D29548_8AF5FB2CDB5E9A9B_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CCCCC)CCCCC4 | 1D8ED5B1B0E1143B_257EFB598993061D_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC45CCC(C)(CC4)CO5 | D766FB30FCCFCCEB_45693169FDEF0C25_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CC(F)(F)C4)C5=CC=CC=C5 | C15254EDACD39A80_5BA0FAA2BF5D0A18_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=C(C=C4)C)C(OC)=O | E7C342EDDDD87FEB_F2A7D836507825C7_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[C@@H]4C[C@H](N)CC4 | 2F79D4F78481A09D_2C401E6AA04F0CC7_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCC4=O | F24F45D637681C83_672D898E76B50E9F_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=C(C=C4)OCCN5CCCC5 | 708F9A48C1671DF0_F8792054A0F19ABA_6031_UN | 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CC)N(C)C | 5CCFC76BEF7DC86D_38EBD2FDB1AF59E9_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H]4NC[C@H](C)CC4 | 3B4FDE6DE80A4225_BD5B16B9CB1BD6FF_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CCCCCCCC)CC | 6352C1AFC81F8284_2AAED9576D3F5DF0_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(OC=N4)C(F)F | 05E5090CC77FA6D7_214D3E662CC5FDEC_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4C5CNC4CCC5 | BB406DBE8F80A898_EC1D8F45993C85CA_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=CC=C4)C5=CSC=N5 | 72A1878D7D2BD576_D8495735FDF292D1_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCN(CCN)C4 | D6CDDA91DB1CD2ED_989ADD43E0C96ED9_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCCC(=O)C4 | 3F51439C9EEDE06E_E2B29CD992DEB113_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C4=CC(=CC(=C4)C)C)N | F1D3E743F86029A9_FE0BA8C0644F1C65_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(=C4CNCCC4)F | 6B48DE8833601B6B_A9899BDEA97B06C8_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(N=CC(=C4)Cl)Cl | C883716B74833BBB_BFCE7BCD187EDB4A_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4CCC(C)O4 | 9E93EDDC648770EF_09E98BC30EFC206B_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCC(OC(C)C)CC4 | 2DE8CEB7F900D032_7357AF15E6F14EC6_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4C5CCOC45 | 8E3C9B9AD124A5EE_6C5CBA4306AAD271_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)(C)CNC4CC4 | 3EEA356FC73E8942_03B8162D5E8F01FC_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C=C(C(OC)=O)C=N4)Cl | DB7F80D90F327095_9B08717E41278F07_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC(=C(OC)C=C4)OC | 946F28292AC615A5_E39ED38E54B78D99_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC(=CC=N4)C(F)(F)F | 8D2D26D0E7BC21AB_F9D18413610E2DEB_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOCCCCOCC4=CC=CC=C4 | B08619DC58A614AA_96D1F0B3768E395B_6031_UN | 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H]4O[C@H](OC)CNC4 | 6504F8301DB48805_0BA4FED152F82BAE_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOC4(CN)CCCC4 | 3AFFB79FC89255CB_4026056F2446CE92_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C=NC(=C4)OCC(F)(F)F)Br | BD41DB4BD765FE27_5AFC467B4D65F92C_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOCCOCCOCCN | B8D7D621E95E4169_88B7D9F45A27F175_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C=C(CC(OCC)=O)C=C4)OC | 6C79A42639BE22A2_9887D8EAED6D34B5_6031_UN | 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOCCOCCOCCCl | E5C3E94F61805BF3_CB2D6C2BF0B5A3DD_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CCSC4(C)C | 08B2EBD50E64E22E_1F2B818288CE7486_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(F)CCCOC4 | 1D8E4CAF3282ACEC_AF196F833293164C_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC=C(CC)CC | FC0E24DCC2B2355B_CD11E07ED4368AB9_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=N[N](C=C4)C5=CC=C(C=C5)F | 76268DE8C9368732_E5EDC328AA5C0B33_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4OCCO4 | 662AEA0C68ED9B7C_DA0A8206742B7F8D_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCC(C)(C)N4 | 660E5AEB3FD0A4FA_90BDCFA738F2EAC8_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCCN4CCOC4=O | 522527B9B2983C9F_5FA20C4AEBC2A4C0_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H]4CC[C@@H](N(C)C)C4 | 77B20BE58BC63DDB_80F302E976E48C0D_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C=CC(=C4)N=[N]#N)F | E8FC045B29D0789A_74D28F5110300F00_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5CCC4(CC4)C5 | E70B3910FAA91441_8E0D4A3093CB9FA7_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCCOCC#C | 6A56C19268724E4A_376CFDB61CED67CD_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC(CCC)=C | 68C21420D372BD61_71EDF122E834451F_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CCN)(F)F | FDFC016311CD7E37_E57C465C6B816FC6_6031_UN | 26 |
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