product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"A5832B6223588E35_C9539A6F01DC94FD_6031_UN" | "CC(N)(C(=O)OCCN1CC(C)C1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
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"CC8A9F3D04332401_61921593A7560FE2_6031_UN" | "CC(N)(C(=O)OCCC(C)(C)C#N)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"B1056A88ABFFEDB9_FADB8F910CBA90C4_6031_UN" | "CC(N)(C(=O)OCC12CC(C1)CN2)C3=C(C=CC(=C3)F)F" | 21 | "52EEEE9CD8A875FF" |
"786668A33520E7EE_9560C03FCB90395B_6031_UN" | "CC(N)(C(=O)OCC(N)C1CCC1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"44F36C94F4FFD1AE_15F4D1DD06956364_6031_UN" | "CC(N)(C(=O)OCC1(C(C)N)CC1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
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"26BBC136B240671B_0313050930BE9249_6031_UN" | "CC(N)(C(=O)OCCC1CC1(Cl)Cl)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"A5028A883A286D51_DE1A5694F77F9D10_6031_UN" | "CC(N)(C(=O)OCCC1=CSC=N1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"455E803B568729F5_C2E032F576C506A9_6031_DP" | "CC(N)(C(=O)OC[C@@H](C(OC)=O)N)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"66B49124FAC7CC32_F4387B91BE86D713_6031_UN" | "CC(N)(C(=O)OCC1=NC=CC=N1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"B4ABE8D96ACDEC50_8119DCE9A02EC74B_6031_UN" | "CC(N)(C(=O)OCC(N)C(F)(F)F)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"418AEEC62474D314_248FD9A4448EEE7A_6031_DP" | "CC(N)(C(=O)OCC1COCCN1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"77FC9DF77AA77B75_DDB607C0AFE507FC_6031_UN" | "CC(N)(C(=O)OC[C@H](CC(C)C)N)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"07F141970189C7E3_B933E0A85673B183_6031_UN" | "CC(N)(C(=O)OCC1=CN=C(C)O1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"25ED14F1F49F3FB9_93EF1ACF9DFBBC70_6031_UN" | "CC(N)(C(=O)OCC1=C(SC=C1)Cl)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"50F704064DA11EC0_081E7271B3B1C0BA_6031_UN" | "CC(N)(C(=O)OCCC(C)(C)C=C)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"91C0B6319BE66370_F1B4D9CAEDAA001F_6031_UN" | "CC(N)(C(=O)OCCCOCC=C)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"DC848025DD332FB0_A8571344F51922D7_6031_UN" | "CC(N)(C(=O)OCC2C[C@@H]1C[C@@H]1C2)C3=C(C=CC(=C3)F)F" | 21 | "52EEEE9CD8A875FF" |
"7A94FA12643F21AE_44D60E7D12779A04_6031_UN" | "CC(N)(C(=O)OC[C@@H](CC(C)C)N)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"3F39F3DBEFFC721F_ABF2FF321A73FC08_6031_UN" | "CC(N)(C(=O)OCC1=C(N=CS1)Cl)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"29FEDF42DE9F9853_22E9B7D5A2C57C4D_6031_UN" | "CC(N)(C(=O)OCCCCC(C)C)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"0BF34CE1D0B577DD_9E11C1F107424496_6031_DP" | "CC(N)(C(=O)OCC(CCN)(C)C)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"C7C3A2CEDD7B50C8_3B97A4CDD66E76EA_6031_UN" | "CC(N)(C(=O)OCC1[C@@H]2COC[C@H]12)C3=C(C=CC(=C3)F)F" | 21 | "52EEEE9CD8A875FF" |
"9E0E74C182E0B81D_E587D155628C9B7B_6031_UN" | "CC(N)(C(=O)OCC12CC(C1)CO2)C3=C(C=CC(=C3)F)F" | 21 | "52EEEE9CD8A875FF" |
"308E0405C5829687_003E88CFD173CC49_6031_UN" | "CC(N)(C(=O)OCC(C)C(C)(C)C)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"39AD29A2CC6A5E00_AFC1AF5133B086CE_6031_UN" | "CC(N)(C(=O)OCCC(CCC)N)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"9DBAB979B6E234C1_3F7192A9B7FB9EC6_6031_UN" | "CC(N)(C(=O)OCCC(CCC)C)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"4242E4318B265E17_8D19746AE2A89EEA_6031_UN" | "CC(N)(C(=O)OCC(COC)(C)N)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"5100D80999D7A028_8E2FBE436D61006F_6031_UN" | "CC(N)(C(=O)OC[C@H]1CC[C@@H](C)O1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"E82F8BC659B0A6A8_3F081281F3CAD0D6_6031_UN" | "CC(N)(C(=O)OCC[S](OC)(=O)=O)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"9401C79A644CB056_BA414F0CAC1205F9_6031_UN" | "CC(N)(C(=O)OCC1COC(=O)C1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"4ECD2E6A9ADA8C40_C6751572D5F646E8_6031_UN" | "CC(N)(C(=O)OCC1=CSC(=N1)Br)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"36C10C9CA1F15471_3CA7F763A4675105_6031_UN" | "CC(N)(C(=O)OCC1OCC(C)C1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"76E9C60E813FB44A_1512765D6353B714_6031_DP" | "CC(N)(C(=O)OCC1(CCNC1)C)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"19B609478C36364D_A19D38089FBD7BE4_6031_UN" | "CC(N)(C(=O)OC[C@@H]1C[C@H]1C2CC2)C3=C(C=CC(=C3)F)F" | 21 | "52EEEE9CD8A875FF" |
"68C3A49F73A6184F_9778E451099E69FE_6031_UN" | "CC(N)(C(=O)OCC=C(C(C)C)C)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"1DF3AC73EBA1BD05_53766123ADC5E6B6_6031_UN" | "CC(N)(C(=O)OCC1NCCNC1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"CBA719F2D3256AD6_386FCE1FCB5624F2_6031_UN" | "CC(N)(C(=O)OCC1=C(C=NS1)Br)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"2182EE540D455C42_AD220D76D7C4D60B_6031_UN" | "CC(N)(C(=O)OCC1CCN1CC)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"6D618D427D962A4E_E894E21932906C34_6031_UN" | "CC(N)(C(=O)OC[C@]12C[C@H]1CCC2)C3=C(C=CC(=C3)F)F" | 21 | "52EEEE9CD8A875FF" |
"5A9EF91D4935DE43_9066C32E0EAE45BD_6031_UN" | "CC(N)(C(=O)OCCC1=CC=NS1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"376CE82E19E11415_D49FDAF3D015039A_6031_UN" | "CC(N)(C(=O)OCCCCCCBr)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"207A2A1584CA1AC6_0EA01C3A6B7166D1_6031_UN" | "CC(N)(C(=O)OCCC1NCCC1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"07253EFF0B5A1D7B_F8C1110C3AA783AD_6031_UN" | "CC(N)(C(=O)OC[C@H]1CC[C@@H](C)N1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"195236B7BACD34C8_92391E3E836188E8_6031_UN" | "CC(N)(C(=O)OC[C@@H]1CNC[C@H]1C)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"9F32B359E3040EAB_0FDE426395F95DC8_6031_UN" | "CC(N)(C(=O)OCCN[S](N)(=O)=O)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"6159BBD922E091F0_636CFA4B707F83EA_6031_UN" | "CC(N)(C(=O)OC[C@@H]1C[C@H](OC)C1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"2D15B6769A15B7E0_A5EB9CEFA2DC3DB8_6031_DP" | "CC(N)(C(=O)OCC12CC(N)(C1)C2)C3=C(C=CC(=C3)F)F" | 21 | "52EEEE9CD8A875FF" |
"AA977D2754C66850_22761CBFA38DB6FB_6031_UN" | "CC(N)(C(=O)OCC1CC12CCC2)C3=C(C=CC(=C3)F)F" | 21 | "52EEEE9CD8A875FF" |
"4F03C319028C3D0A_0B8CF838550C9C96_6031_UN" | "CC(N)(C(=O)OCC(CC(C)=C)N)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"C96BF61ABE48674A_DECDE96EBA4C7C2F_6031_UN" | "CC(N)(C(=O)OCCNC(NC)=O)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"FDBF91D3DD637FA3_6CE516E43EFC05D1_6031_UN" | "CC(N)(C(=O)OCCN(C)CCN)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"8412EDEFA594CEFB_BC2E5BA1C650AED7_6031_UN" | "CC(N)(C(=O)OCCC1=CC=CS1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"D75E7FC1B79E5074_C91CA84390AB4CD6_6031_UN" | "CC(N)(C(=O)OCCCCCCC)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"DC6AB2C228C2ABA9_D2A1C7553A6B7CBF_6031_UN" | "CC(N)(C(=O)OCC1=CN=NC=C1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"E575835EB4BD8399_B32506E5EA79ED88_6031_UN" | "CC(N)(C(=O)OCC1=CC=CC=C1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"ED55E3474E948AF2_0107DAA000882758_6031_UN" | "CC(N)(C(=O)OCC1=CSC(=N1)S)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"0F399F4447BF3DCF_A22D04593AC9372C_6031_UN" | "CC(N)(C(=O)OCC(F)(F)C(F)F)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"7E7BAE1A18F4E15B_266C28E457E7C89E_6031_UN" | "CC(N)(C(=O)OCCN1CCCC1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"CF59393D19F34D30_A10AEE08A6F3ACD4_6031_UN" | "CC(N)(C(=O)OCC1CCCNC1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"DE10CFA4B67B59CD_77E66F1FAB2D4771_6031_UN" | "CC(N)(C(=O)OCC1=CN=CC=C1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"5366AA442389546F_E8B5540BD2C24FC7_6031_DP" | "CC(N)(C(=O)OCCCNC1CC1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"6E5E254F01DFAC2C_26F79DD2DD0A4412_6031_UN" | "CC(N)(C(=O)OCC1=NC=CC=C1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"BDC0F39EC326CCFC_DC7C36F4919A889E_6031_UN" | "CC(N)(C(=O)OCCC(C)(C)CBr)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"4C6BBFB6792A0AC7_F1636230A71493AE_6031_UN" | "CC(N)(C(=O)OCCC1CC(N)C1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"BE8F303EFA8A0310_F9F73585694CA23C_6031_UN" | "CC(N)(C(=O)OCCC1CNCC1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"574B28C39FA7D7D1_624E26B61027A5BE_6031_UN" | "CC(N)(C(=O)OCC(COC)(F)F)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"314B7C1A0FAD588E_A8314CF10BFFBB09_6031_UN" | "CC(N)(C(=O)OCC1CCC(=O)O1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"88B02208A902DEC9_E126E6FC8B24CED9_6031_UN" | "CC(N)(C(=O)OCC1=CC(=N[NH]1)C)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"0C8531B0C098308F_9D12ED54EA13B3F5_6031_UN" | "CC(N)(C(=O)OCCOCCC=C)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"7981FF9BDA3B139B_814D4238AE9FDF40_6031_UN" | "CC(N)(C(=O)OC[C@@H]1CCCN1C)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"F4A864B2401A4610_AAADE7709B9E1E60_6031_UN" | "CC(N)(C(=O)OCC1=COC(=N1)Br)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"0F9CAB552EE3B6BC_A4E1BE38AE9C2691_6031_UN" | "CC(N)(C(=O)OCC1(CC1)C2CC2)C3=C(C=CC(=C3)F)F" | 21 | "52EEEE9CD8A875FF" |
"2D8BCCDF1A15E2F6_9E11D3D34C9FF7A7_6031_UN" | "CC(N)(C(=O)OCCCC1(C)CC1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"CDB766A9651B0D01_CA03A0438C39F35A_6031_DP" | "CC(N)(C(=O)OCC(=C1CNC1)F)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
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"94CC240E5F99D349_2EF3A9DA217D2D8C_6031_UN" | "CC(N)(C(=O)OC[C@H]1CC[C@@H](N)C1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
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"8E8E2DF2A2110BA1_B9C8209533F7E40E_6031_UN" | "CC(N)(C(=O)OCCCC1(N)CC1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"8F995CFA8DD22CA3_66CC3ABCAD1FE662_6031_UN" | "CC(N)(C(=O)OCCC1CC1(C)C)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
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"D064D6D5A67A0B34_60AEF417D0B5CD14_6031_UN" | "CC(N)(C(=O)OCCCNCCC)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"8D56005BF8AC7E6F_99CE0E54237FF9E8_6031_UN" | "CC(N)(C(=O)OCCOC(CC)=O)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"9D4ADECC688F9A4A_A07533FF748A1588_6031_DP" | "CC(N)(C(=O)OCC1C(CN1)(C)C)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"4725E4D1EA532C9A_DC389F832085383D_6031_DP" | "CC(N)(C(=O)OCCCNC(C)C)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"092B8E065A4F384E_ABD46A09E10CAF35_6031_UN" | "CC(N)(C(=O)OCC(CC(C)C)N)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"657DAA1758E66D5A_77E146C2F51CB195_6031_UN" | "CC(N)(C(=O)OCC(C(C)(C)C)N)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
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