product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"CCC781AC9DB932E5_F5C8E9A5455C5B34_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=C(C=CC=C2Br)Br" | 21 | "4C1D8C9B80BA8914" |
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"D5838B2314C9D5BC_A1E4B8FEC1436550_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=CC=C(CN)C=C2" | 21 | "4C1D8C9B80BA8914" |
"79D13FFDC78B3F83_9E6D7AE103C11BE4_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCCCCCN=[N]#N" | 21 | "4C1D8C9B80BA8914" |
"1845C1FB4A5A93F5_FAE3CDAB63550F8D_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC(C2=NC(=NO2)C)N" | 21 | "4C1D8C9B80BA8914" |
"CB9D2A1349E6792C_63B30FDDCE65981B_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2CCC(F)(F)CO2" | 21 | "4C1D8C9B80BA8914" |
"805570E5A7F77DA2_08742B1D7A5369C7_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCCC2CCCCO2" | 21 | "4C1D8C9B80BA8914" |
"57971DE6D3C28058_905E9575B93B9E96_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=C(OC=N2)C3CC3" | 21 | "4C1D8C9B80BA8914" |
"9BCDDC52C79A6AF6_3F2EDC0DCF174BD2_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=C(C=CC(=C2)C)F" | 21 | "4C1D8C9B80BA8914" |
"636F967A800B4482_ECB6671C1B448C14_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2(OC)CNCCC2" | 21 | "4C1D8C9B80BA8914" |
"01BF4B1F2B73ACAA_EC6FA5980583BFF2_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2CNCCN(C)C2" | 21 | "4C1D8C9B80BA8914" |
"AD35AB08DF0C32C5_7884C8A402E4F0C0_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2NCC3(C2)CCC3" | 21 | "4C1D8C9B80BA8914" |
"FE7D27855ADCC68C_5B84846B4F11A331_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC=CCCCCCC" | 21 | "4C1D8C9B80BA8914" |
"21F2775AC53D83E3_5743BA7FD7C43358_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCSC2CCCCC2" | 21 | "4C1D8C9B80BA8914" |
"0E80BCE96302E515_102854703B46AC3F_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OC[C@H](C2=N[NH]C(=N2)C)N" | 21 | "4C1D8C9B80BA8914" |
"242C211A5318DCFD_5ECE3604B1E1F1F1_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=CN=C3CCC[N]23" | 21 | "4C1D8C9B80BA8914" |
"C731EAFC6892E590_0290D614510B71DB_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC23CC(CN2)CCC3" | 21 | "4C1D8C9B80BA8914" |
"0C9AA3E72B4CC5E7_2826B33186BA7A06_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCC2CCCC3CC23" | 21 | "4C1D8C9B80BA8914" |
"EF3ADC3E61B3EFB0_1A1D42A0C8ABF052_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2(CC(C)(CC2)C)N" | 21 | "4C1D8C9B80BA8914" |
"82BC94FB59E84C55_6FE54C09A8FCA415_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCC(C)(C)C(F)(F)F" | 21 | "4C1D8C9B80BA8914" |
"BEEB70E7992C7CDC_D3DF1A04D4E31801_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCCC2=C(C)N=CS2" | 21 | "4C1D8C9B80BA8914" |
"C3546DAC162D3EDD_4F46219B018029A4_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2(CN)C3(C2)CCC3" | 21 | "4C1D8C9B80BA8914" |
"2A0F1B533BFE32C7_4B1FEEA295BA3234_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCC2=CN=C(C=C2)Cl" | 21 | "4C1D8C9B80BA8914" |
"E53F03241FA700EE_E65C6D331FA6B33D_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=C(C)N=C(C=C2)Cl" | 21 | "4C1D8C9B80BA8914" |
"79247BC42E77F960_F45683CD0390FEC0_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC(N)CC2CCOC2" | 21 | "4C1D8C9B80BA8914" |
"612E4CD092A15F91_E30B15C84863BDBD_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OC[C@H]3N[C@H]2CCC[C@H]2C3" | 21 | "4C1D8C9B80BA8914" |
"32DDA79BF0984CD9_22EF775A0973814C_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2(CC=C)CC=CC2" | 21 | "4C1D8C9B80BA8914" |
"0A215AE1D7C0A689_21A6D4F03972DF85_6031_DP" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2CC3(CCN2)CC3" | 21 | "4C1D8C9B80BA8914" |
"C327AD6528FB2F44_BB77739D795DB7FF_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC[N]2N=CC(=C2N)Br" | 21 | "4C1D8C9B80BA8914" |
"1B2C195DBE548F3E_A31A2B2A6D92C183_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC[N]2C=C(C#N)C=N2" | 21 | "4C1D8C9B80BA8914" |
"4DEE067B8E0C359A_144C8049436EB335_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2CNCC23COC3" | 21 | "4C1D8C9B80BA8914" |
"B345E136236AB9B9_AEE78DDB048EE80E_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2(COC)CC=CC2" | 21 | "4C1D8C9B80BA8914" |
"F8FEBFBE89882525_2CC8381D20C7FE5F_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC23CCC(CC2)CN3" | 21 | "4C1D8C9B80BA8914" |
"5C67271EB5ADA4CA_67E364581E897B95_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OC[C@H]2[C@@H](CNC2)C3CC3" | 21 | "4C1D8C9B80BA8914" |
"0CA3F4FC665BCE73_928436049FF63552_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=C[N](C(C)C)N=C2" | 21 | "4C1D8C9B80BA8914" |
"C1DB7BEEA266199D_ABA10F3F63299F65_6031_DP" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCCN2CCNCC2" | 21 | "4C1D8C9B80BA8914" |
"5A5FD823201E4532_4F394F94813E1E5A_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OC2=C(C)N(C=CC2=O)C" | 21 | "4C1D8C9B80BA8914" |
"343013D26D2774ED_EC13E8470FDC545E_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC(N)C2CCC=CC2" | 21 | "4C1D8C9B80BA8914" |
"DA2ECC6BBDA21FF2_0E5A3EDDEE411FBE_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2(CC(F)F)CCC2" | 21 | "4C1D8C9B80BA8914" |
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"C2C4C55372B6A426_69ACB001C262CA28_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=C(N)C=C(C=C2)F" | 21 | "4C1D8C9B80BA8914" |
"A7AB7A307E29AA6A_FB3D440C47D350C3_6031_DP" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2C(CCNCC2)N" | 21 | "4C1D8C9B80BA8914" |
"E1E0C33D1CC1858E_80992D51EA016E5D_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC[C@H]2CCCC[C@H]2N" | 21 | "4C1D8C9B80BA8914" |
"43CF146EFEF1078E_371CD2D174CF5F1B_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC(C)C2CCCCO2" | 21 | "4C1D8C9B80BA8914" |
"22863382140A92E2_86BEA13C5DDE37A6_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OC[C@@H]2CCC3=NC=N[N]23" | 21 | "4C1D8C9B80BA8914" |
"3C68AA6C6F520744_DF75ADFF609DDFB4_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2(CN)COCCN2" | 21 | "4C1D8C9B80BA8914" |
"3D399E442F38D17A_08102ECE5F9EEEB4_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2(NC)CCOCC2" | 21 | "4C1D8C9B80BA8914" |
"C0599FA043730683_623D9154B4AEA8A5_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=C(C=CC=C2F)Cl" | 21 | "4C1D8C9B80BA8914" |
"CD3F8CECD9F9D7A9_68A8EAAF17CB771B_6031_DP" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2C(CCNC2)(F)F" | 21 | "4C1D8C9B80BA8914" |
"1EEB7704600623AC_3FD5804C540E47B6_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=C(N)N=CC(=C2)Br" | 21 | "4C1D8C9B80BA8914" |
"F9D4A4918A970DE8_9D705C3886ADF6F6_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCNC2CCCC2C" | 21 | "4C1D8C9B80BA8914" |
"AE4B2721FB93A3D0_CF9D9CA5E252CBA2_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=COC(=N2)OCC" | 21 | "4C1D8C9B80BA8914" |
"7729F59AF40881BC_E30306BAC0B203F0_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC(N)CC2=COC=C2" | 21 | "4C1D8C9B80BA8914" |
"E3AF23BFB3385EEC_7E51DCC1209D98B6_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCC2=C(N=CC=C2)F" | 21 | "4C1D8C9B80BA8914" |
"1B2B93B4CC6E3518_4BB1F02E45865F15_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC(C)(C)C2CCCN2" | 21 | "4C1D8C9B80BA8914" |
"EB1A0DC839792CC4_1F6D492747A0934B_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=C(C(=CC=C2)Br)F" | 21 | "4C1D8C9B80BA8914" |
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"652E968C464E4ACC_3B92565E2700BE30_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OC[C@H]2NCC[C@@H](CC)C2" | 21 | "4C1D8C9B80BA8914" |
"A31449F93605972F_C164318A8A78C5A7_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCC2=CN=C(C=C2)F" | 21 | "4C1D8C9B80BA8914" |
"917B689AF1B0CD38_99F41A3674080224_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=C(N=CN=C2Cl)Cl" | 21 | "4C1D8C9B80BA8914" |
"CE287D9BC628A769_86212A283F524AD2_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2C3(CNC2)CCC3" | 21 | "4C1D8C9B80BA8914" |
"01B5391FEFE4784E_E304644729277B99_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=C(N=CC(=C2)Br)F" | 21 | "4C1D8C9B80BA8914" |
"D7042786A2F2B50B_010D3579AED2848B_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2CC(C(C)(C)C)C2" | 21 | "4C1D8C9B80BA8914" |
"8E32DC7EA9610477_102B327A45679F56_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2C(N(C)CCN2)=O" | 21 | "4C1D8C9B80BA8914" |
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"F29D46741D45F0FA_628FCAE62B3CA28B_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OC[C@@]23[C@@H](CNC2)CCO3" | 21 | "4C1D8C9B80BA8914" |
"93A893620FB8AF54_0F3428CEF8443F9B_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=NC=C(CC)C=C2" | 21 | "4C1D8C9B80BA8914" |
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"C3BAB7FF3A4F9FB7_232B4D9894213CF6_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC#CC2=NC=CN=C2" | 21 | "4C1D8C9B80BA8914" |
"386B22295A6C8768_F1CFF77EB2938020_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=C(C=CC(=C2)N)F" | 21 | "4C1D8C9B80BA8914" |
"1DE8C81003103389_BE1A07F1E9E28066_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC#CC2=NC=CC=N2" | 21 | "4C1D8C9B80BA8914" |
"79D87E0C922D5ECC_ED06A542786C6838_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCOCCNCCN" | 21 | "4C1D8C9B80BA8914" |
"193D4E8172A078EA_B57E4AD13B2A6B88_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=NN=C3CCC[N]23" | 21 | "4C1D8C9B80BA8914" |
"455CDB0C3A4190C3_0D55C1502C458062_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCCC2=C(N)[NH]N=C2" | 21 | "4C1D8C9B80BA8914" |
"A38827DF89B97018_81ACFDE159628E6C_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2CC(C2)C(F)(F)F" | 21 | "4C1D8C9B80BA8914" |
"BB74E814A16AC9E6_3FB3BDC35B1B5D1C_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCC2=C(N)C=CC=C2" | 21 | "4C1D8C9B80BA8914" |
"687A947616682933_699C33EBC6D126EA_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCC2(N)C[S](C2)(=O)=O" | 21 | "4C1D8C9B80BA8914" |
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