product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"9A77B69506406014_5668749AC35931C6_6031_UN" | "CN(C)CCCCC(=O)OCC(CC1=CC=CC(=C1)C)N" | 21 | "637509AE39023DDD" |
"4E95BC54ABCDEF25_ED08AC39EE988E32_6031_UN" | "CN(C)CCCCC(=O)OCC1=CC=CC(=C1)C(C)(C)C" | 21 | "637509AE39023DDD" |
"12D8033607BD1E3F_8B6B52DBA8739AB0_6031_UN" | "CN(C)CCCCC(=O)OCC1(CC1)C2=C(C=CC=C2)Br" | 21 | "637509AE39023DDD" |
"435624DAA38BDA4F_5B03D9A3051A6494_6031_UN" | "CN(C)CCCCC(=O)OCCC1=C[NH]C2=C1C=CC=N2" | 21 | "637509AE39023DDD" |
"5CD7E5CF2EC6E1C4_ECB5A55913B73953_6031_UN" | "CN(C)CCCCC(=O)OCC1=CC(=C(C=C1)[N](=O)=O)F" | 21 | "637509AE39023DDD" |
"1F9B77DDDFB248EC_EC0037F086C2C10B_6031_UN" | "CN(C)CCCCC(=O)OCCC(F)(F)C(F)(F)C(F)F" | 21 | "637509AE39023DDD" |
"BA821C829A758904_0162E171B2E2DFAD_6031_UN" | "CN(C)CCCCC(=O)OCC1(CC=CCO1)C(F)(F)F" | 21 | "637509AE39023DDD" |
"AC820E6936F570CA_69ED12B75CEEA626_6031_UN" | "CN(C)CCCCC(=O)OCC1=N[NH]C2=C1C=C(C=C2)Cl" | 21 | "637509AE39023DDD" |
"A0DD611C5777A376_F318BB33B8C7974D_6031_UN" | "CN(C)CCCCC(=O)OC[C@]1(C)COC[C@@H]2CCCN12" | 21 | "637509AE39023DDD" |
"A9E561CA5D8B4911_2A7DD1042A7ABD24_6031_UN" | "CN(C)CCCCC(=O)OCC(CN)(F)C1=CC=CC=C1" | 21 | "637509AE39023DDD" |
"DF10AA2D6E56F703_C9897E0A46BF13CD_6031_UN" | "CN(C)CCCCC(=O)OCC2=C[N]1C(=CC=CC1=N2)Cl" | 21 | "637509AE39023DDD" |
"13A646439F6B9D93_13B4FD05084BF3FF_6031_UN" | "CN(C)CCCCC(=O)OCC1=C(OCC)C=C(C=C1)Cl" | 21 | "637509AE39023DDD" |
"14BB34121EBDE281_141C75E96E4DCBA1_6031_UN" | "CN(C)CCCCC(=O)OCCC(C1=C(C)C=CC=C1)N" | 21 | "637509AE39023DDD" |
"6D301CA906D7F591_30B22007371936D5_6031_UN" | "CN(C)CCCCC(=O)OCCC1=CSC2=C1C=CC=C2" | 21 | "637509AE39023DDD" |
"8F523A05FB8BEECD_67494967E82FD7D7_6031_UN" | "CN(C)CCCCC(=O)OCCC(N)C1=C(C=CC=C1)Cl" | 21 | "637509AE39023DDD" |
"FDA4CA7909C5AD6D_7CDA3FA84A9D9A59_6031_UN" | "CN(C)CCCCC(=O)OCCC(N)C1=CC(=CC=C1)F" | 21 | "637509AE39023DDD" |
"6D79A9677ADD2C08_AE14A1EB8BB52771_6031_UN" | "CN(C)CCCCC(=O)OCC(CN)C1=CC=C(C=C1)Br" | 21 | "637509AE39023DDD" |
"665B53C3E6EA8E1A_2A86392D2908FA5A_6031_UN" | "CN(C)CCCCC(=O)OCC1CCC(CC1)C(F)(F)F" | 21 | "637509AE39023DDD" |
"E90EF0353216A19E_A0007052E5DFE7D9_6031_UN" | "CN(C)CCCCC(=O)OCC1COCCC1(OC)OC" | 21 | "637509AE39023DDD" |
"8265629959B12662_9160A5432D4FF021_6031_UN" | "CN(C)CCCCC(=O)OCC1=NOC2=C1CCCCC2" | 21 | "637509AE39023DDD" |
"F486DE15529398E9_F400CE96293F4775_6031_UN" | "CN(C)CCCCC(=O)OCC1(C2(C1)CCNCC2)C#N" | 21 | "637509AE39023DDD" |
"0232CFC5B51E387B_6AFEC7F6FB229B43_6031_UN" | "CN(C)CCCCC(=O)OCC1C2(CNC1)CCOCC2" | 21 | "637509AE39023DDD" |
"E24173B0EF059F27_A9FB8DA80180081B_6031_DP" | "CN(C)CCCCC(=O)OCC1=CC=CC2=C1CCNC2" | 21 | "637509AE39023DDD" |
"5EBD2236B284F4F9_A4832FF493BF9138_6031_UN" | "CN(C)CCCCC(=O)OCC2=N[N]1CCCNCC1=C2" | 21 | "637509AE39023DDD" |
"F486DE15529398E9_12A4D0D22E6CFC76_6031_DP" | "CN(C)CCCCC(=O)OCC1(CC12CCNCC2)C#N" | 21 | "637509AE39023DDD" |
"A44CE3D311FE43FA_2F61C551AC364B79_6031_UN" | "CN(C)CCCCC(=O)OCC2=CC1=C(N=C(N)O1)C=C2" | 21 | "637509AE39023DDD" |
"FEB80C80A60AF605_285A59BE56FB7B84_6031_UN" | "CN(C)CCCCC(=O)OCCOCCN1CCNCC1" | 21 | "637509AE39023DDD" |
"1F5B9F0551FF9A26_711589BAA2F2415E_6031_UN" | "CN(C)CCCCC(=O)OCCCN(CC(N(C)C)=O)C" | 21 | "637509AE39023DDD" |
"725D2293FDC34C1C_CCD51F128C8C27CA_6031_UN" | "CN(C)CCCCC(=O)OCCN(CCCC)CCCC" | 21 | "637509AE39023DDD" |
"0C0ECF7C87B3ED7A_7CECD8AF75CACE52_6031_UN" | "CN(C)CCCCC(=O)OCC(CN)C1=CC(=CC=C1)Br" | 21 | "637509AE39023DDD" |
"E5FB825E06884777_D8312E7A5053EC56_6031_UN" | "CN(C)CCCCC(=O)OCCC1=NN=C2[N]1CCNC2" | 21 | "637509AE39023DDD" |
"F21F001FB9078733_5CF418A0344BD5CB_6031_UN" | "CN(C)CCCCC(=O)OCCC1(COC(C)(C)OC1)C" | 21 | "637509AE39023DDD" |
"F3838FB66AB0A252_96899329495542F9_6031_UN" | "CN(C)CCCCC(=O)OCC1CC2(CN1)CCCCC2" | 21 | "637509AE39023DDD" |
"14BAD10569697E99_541B70C155406319_6031_UN" | "CN(C)CCCCC(=O)OCC1=CC2=C(C=C1)CCOC2" | 21 | "637509AE39023DDD" |
"E64A28E4A7CC1793_87B8ACC7A4167A1D_6031_UN" | "CN(C)CCCCC(=O)OCC1=CC=N[N]1CC(F)(F)F" | 21 | "637509AE39023DDD" |
"EC70EC85464F0359_82C3A206EF19D006_6031_UN" | "CN(C)CCCCC(=O)OCC1=C(C=CC=C1)C2CCC2" | 21 | "637509AE39023DDD" |
"C0EC39D16BF919E6_02157BA0D08D5E63_6031_UN" | "CN(C)CCCCC(=O)OC[C@]12CNC[C@H]1CN(C)CC2" | 21 | "637509AE39023DDD" |
"1391EB5E5EEB9AD4_DAEE41CC50E24899_6031_UN" | "CN(C)CCCCC(=O)OC1=C(N(CCC)C=CC1=O)C" | 21 | "637509AE39023DDD" |
"EE8CB0D03B366242_8DE499F77A433919_6031_UN" | "CN(C)CCCCC(=O)OCC(C)(C(F)(F)F)C(F)(F)F" | 21 | "637509AE39023DDD" |
"0DD9C60C2767FDD0_9E05C18BC2EFC91C_6031_UN" | "CN(C)CCCCC(=O)OCC1(CC(C)C)CCCCC1" | 21 | "637509AE39023DDD" |
"702655500D7D2CAA_286EA963702956F3_6031_UN" | "CN(C)CCCCC(=O)OCC1=CC=CC2=C1OC(=N2)C" | 21 | "637509AE39023DDD" |
"BA674138DD36DDB8_8AB354CE270BC09C_6031_UN" | "CN(C)CCCCC(=O)OCC1(CN(C)C)CCCCC1" | 21 | "637509AE39023DDD" |
"5A632CD1CE8CC93B_4A9B9ED244B20D17_6031_UN" | "CN(C)CCCCC(=O)OCC(N(CCC)CCC)(C)C" | 21 | "637509AE39023DDD" |
"62255F91E7C58F7A_FC68583ACF416D1B_6031_UN" | "CN(C)CCCCC(=O)OC[C@@H]1C[C@H](C(C)(C)C)CNC1" | 21 | "637509AE39023DDD" |
"6DA35B004422098A_8981865F4DC051B3_6031_UN" | "CN(C)CCCCC(=O)OCC1=NC=C(C=C1)OCCF" | 21 | "637509AE39023DDD" |
"827C1BA5A05D3932_BA95D37A73A70D15_6031_UN" | "CN(C)CCCCC(=O)OCC1(CCCCC1)C(F)(F)F" | 21 | "637509AE39023DDD" |
"4ECDADE157603010_DF3753D681A7D3CF_6031_UN" | "CN(C)CCCCC(=O)OCC1CCN(CC1)C(=O)C=C" | 21 | "637509AE39023DDD" |
"E891B80E24951329_059613000A60FE95_6031_UN" | "CN(C)CCCCC(=O)OCC(CN(CC(C)C)C)(C)C" | 21 | "637509AE39023DDD" |
"CA1E7B5F3CA57227_257F90A29BEAF289_6031_UN" | "CN(C)CCCCC(=O)OCC23CC1CC(CC(C1)O2)C3" | 21 | "637509AE39023DDD" |
"683C91588FD1E858_7B86B185F4F47B30_6031_UN" | "CN(C)CCCCC(=O)OCC1=CC(=NO1)C(N(C)C)=O" | 21 | "637509AE39023DDD" |
"2C11DD0FB42E3289_90458C36DEA131C3_6031_DP" | "CN(C)CCCCC(=O)OC[C@@]12CCN(C)C[C@H]1CNC2" | 21 | "637509AE39023DDD" |
"D44BC22D8AF75BE4_9AA70587BE15D91B_6031_UN" | "CN(C)CCCCC(=O)OCC1(CCCC1)C2=N[NH]C=C2" | 21 | "637509AE39023DDD" |
"2A8044E777C88D31_7333DD4C4D5FD92E_6031_UN" | "CN(C)CCCCC(=O)OC[C@H]2CC1=C(C=CC=C1)CN2" | 21 | "637509AE39023DDD" |
"D1CC92DCD6D965E4_9C0360AC9B70D28B_6031_UN" | "CN(C)CCCCC(=O)OCC1=CC=C(CC(C)C)C=C1" | 21 | "637509AE39023DDD" |
"AB04428B0CB96D13_07BCA156117E550C_6031_UN" | "CN(C)CCCCC(=O)OCC12CC(CN)(OC1)CCC2" | 21 | "637509AE39023DDD" |
"14D0F4E5DB49B8B2_06A40BA0CC35EAB7_6031_UN" | "CN(C)CCCCC(=O)OC[C@@H]1CC=CC[C@H]1C(F)(F)F" | 21 | "637509AE39023DDD" |
"5F70011F86DE2B8B_C782A72D9EA20C08_6031_UN" | "CN(C)CCCCC(=O)OCC1CCCCC1C(F)(F)F" | 21 | "637509AE39023DDD" |
"58FE782837588F19_B6823A1C9925BFFC_6031_UN" | "CN(C)CCCCC(=O)OCC1=CC=CC(=C1)SCCC" | 21 | "637509AE39023DDD" |
"C19BC18FE0559895_F86CEC0087812896_6031_UN" | "CN(C)CCCCC(=O)OCC2(CCOC)CC1OC1C2" | 21 | "637509AE39023DDD" |
"9254D43A15AA01CD_87A37875DEBE4EAF_6031_DP" | "CN(C)CCCCC(=O)OCC23OC1(CNC1)C(C2)(N)C3" | 21 | "637509AE39023DDD" |
"8BE6F978F1F1D939_2B45E424182670B0_6031_UN" | "CN(C)CCCCC(=O)OC[CH]2CC[C]1(C[CH](N)C1)CC2" | 21 | "637509AE39023DDD" |
"226B9A2D4928CCA4_41AF592189084980_6031_UN" | "CN(C)CCCCC(=O)OCC1=CC=C(C(CN)N)C=C1" | 21 | "637509AE39023DDD" |
"1583BA41B77EFF15_439C5E2A96F5A575_6031_UN" | "CN(C)CCCCC(=O)OCCC(C1=CN=C[N]1C)CN" | 21 | "637509AE39023DDD" |
"DB7A9AAE6BD6AA48_49AE94802AB4B200_6031_DP" | "CN(C)CCCCC(=O)OC[C@@]12CCCN[C@H]1CCCC2" | 21 | "637509AE39023DDD" |
"3F5942CEA10EF2C8_20F6A7E53A592FC4_6031_UN" | "CN(C)CCCCC(=O)OCC1=CC=CC2=C1N=N[N]2C" | 21 | "637509AE39023DDD" |
"0C07C350BBDAD375_D2B3A51D7E29F77A_6031_UN" | "CN(C)CCCCC(=O)OCC1=N[N](C)C2=C1CCNC2" | 21 | "637509AE39023DDD" |
"17E6F3CB43ED1FE6_60EDD5A3413D260C_6031_UN" | "CN(C)CCCCC(=O)OCC1=CC=CC(=N1)C(C)(F)F" | 21 | "637509AE39023DDD" |
"C1B49FBCBFF7BB01_87A79B460BA837A0_6031_UN" | "CN(C)CCCCC(=O)OCC1CCC(C(C)(C)C)CN1" | 21 | "637509AE39023DDD" |
"E55C4DD4BFBC201F_1D5839DBE1C321B0_6031_DP" | "CN(C)CCCCC(=O)OCCC1(N)CCC(F)(F)CC1" | 21 | "637509AE39023DDD" |
"C25A10EC04B8DC00_13E63A4CB5D7E2BA_6031_UN" | "CN(C)CCCCC(=O)OCC12CCC(CN)(CC1)CO2" | 21 | "637509AE39023DDD" |
"B30B4ED6930AA0E9_C121CE3843278DC6_6031_UN" | "CN(C)CCCCC(=O)OCC1=N[N](C)C2=C1CNCC2" | 21 | "637509AE39023DDD" |
"CB6FEDBB76DA5802_CA23B968518ED7EB_6031_UN" | "CN(C)CCCCC(=O)OCC12CC(N)(C1)C3(O2)CCC3" | 21 | "637509AE39023DDD" |
"A5B299B449404A59_71E590F3DE58FB2B_6031_UN" | "CN(C)CCCCC(=O)OCC1=CC2=C(C=C1)OC(=N2)S" | 21 | "637509AE39023DDD" |
"D8A07CD049F73EF5_9D62B69488BE773B_6031_UN" | "CN(C)CCCCC(=O)OCC2C[N]1N=CC=C1CNC2" | 21 | "637509AE39023DDD" |
"E0BFFEAA3AF00340_C25523B51DFE8F70_6031_UN" | "CN(C)CCCCC(=O)OCC12CC(N)(C1)C3(O2)COC3" | 21 | "637509AE39023DDD" |
"681D2D814C9CD40D_30F4D296C66D358F_6031_UN" | "CN(C)CCCCC(=O)OCC1=NN=C(OC(C)C)C=C1" | 21 | "637509AE39023DDD" |
"22DEEC93F9AAB491_9DAA6CEDA47096A6_6031_UN" | "CN(C)CCCCC(=O)OCC1CNCC(O1)C(F)(F)F" | 21 | "637509AE39023DDD" |
"FCA93A49837586C9_0F189B2AE091A74A_6031_UN" | "CN(C)CCCCC(=O)OCC1=C2C(=CC=C1)NCCO2" | 21 | "637509AE39023DDD" |
"C8118EE5353E78C3_A51BF0A31815D112_6031_UN" | "CN(C)CCCCC(=O)OCCN1C(N=C(C)C=C1C)=O" | 21 | "637509AE39023DDD" |
"0C7DB47C3D4A299C_4CC1A3B12B51CC72_6031_UN" | "CN(C)CCCCC(=O)OCC1(CCCCO1)C(F)(F)F" | 21 | "637509AE39023DDD" |
"CDB587F2E5ABF1B6_2029F4D35D94DF09_6031_DP" | "CN(C)CCCCC(=O)OCC1(CC12CCNCC2)CN" | 21 | "637509AE39023DDD" |
"DB7A9AAE6BD6AA48_07A1C4422B1F8E94_6031_UN" | "CN(C)CCCCC(=O)OC[C@]12CCCC[C@@H]1NCCC2" | 21 | "637509AE39023DDD" |
"A90BD19E9919CFF1_459E611C5F287F4A_6031_UN" | "CN(C)CCCCC(=O)OCC1=C([N](C)N=C1)C(F)(F)F" | 21 | "637509AE39023DDD" |
"5F500C413F974C86_C75A94D809B986F9_6031_UN" | "CN(C)CCCCC(=O)OCC1=NOC(=C1)C2CCCC2" | 21 | "637509AE39023DDD" |
"D3958E706520213C_4C199BCA3A3EE68A_6031_UN" | "CN(C)CCCCC(=O)OCC1=C(C=C(OC)C=C1Cl)Cl" | 21 | "637509AE39023DDD" |
"BF897791D86B90FD_564BEC07F224FD8C_6031_UN" | "CN(C)CCCCC(=O)OC[C@]1(COC[C@@H](C)N1C)CN" | 21 | "637509AE39023DDD" |
"C754F2E4472194AA_2DC69E9992704F94_6031_UN" | "CN(C)CCCCC(=O)OC[C@H]1[C@@H](N)C2=C(C1)C=CC=C2" | 21 | "637509AE39023DDD" |
"6CAA6F37EFE08B8D_F20EED83F5584B84_6031_UN" | "CN(C)CCCCC(=O)OCC1(CCOCC1)C(F)(F)F" | 21 | "637509AE39023DDD" |
"7F05E3D6B7ADFB9C_C16129455D327804_6031_UN" | "CN(C)CCCCC(=O)OCC1=NC2=C(C=C1)OCCN2" | 21 | "637509AE39023DDD" |
"09817CEE298C069A_DB1014557447CB20_6031_UN" | "CN(C)CCCCC(=O)OCC1NCC2(C1)CCSCC2" | 21 | "637509AE39023DDD" |
"6506AC5A233A947A_6E223878EC62401E_6031_UN" | "CN(C)CCCCC(=O)OCC1CNCCC12CN(C)C2" | 21 | "637509AE39023DDD" |
"4125D1C16CBFAC53_77C220C5BB122687_6031_UN" | "CN(C)CCCCC(=O)OC[C@H]1[C@@H](CN1)C2=CC=CC=C2" | 21 | "637509AE39023DDD" |
"1EDF6F3587993977_A8D932DCE2FE2E42_6031_UN" | "CN(C)CCCCC(=O)OCC2CCN(CC1CC1)CC2" | 21 | "637509AE39023DDD" |
"457B070A89A3E6CE_8A04BD26B47B5B79_6031_UN" | "CN(C)CCCCC(=O)OCCNCC1=CC=C(C=C1)F" | 21 | "637509AE39023DDD" |
"C3FC6861BF6E1B60_434AAC4B16DC3315_6031_UN" | "CN(C)CCCCC(=O)OCC1(C(OC)=O)CC=CCO1" | 21 | "637509AE39023DDD" |
"D2DE3D4A297F3294_C71E39BC6F8311BD_6031_UN" | "CN(C)CCCCC(=O)OCC1=CN=C(C=C1)C(F)(F)F" | 21 | "637509AE39023DDD" |
"A949192C2358E207_F0E49D4BF6D119EF_6031_UN" | "CN(C)CCCCC(=O)OCC1(C)CNC2=C1C=CC=C2" | 21 | "637509AE39023DDD" |
"0D69B45D202C0770_FBCB804591978588_6031_UN" | "CN(C)CCCCC(=O)OCCCNC(=O)N1CCCC1" | 21 | "637509AE39023DDD" |
"6AF65F7177866D49_12D62EE689C910C8_6031_UN" | "CN(C)CCCCC(=O)OCC2(C1=CC=C(N)C=C1)CC2" | 21 | "637509AE39023DDD" |
"5665DF732DCB30D0_38C6F3A7EE437E2A_6031_UN" | "CN(C)CCCCC(=O)OCC1CNC2(C1)CCOCC2" | 21 | "637509AE39023DDD" |
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