product_name stringlengths 43 43 | product_smiles stringlengths 23 76 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
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"E847E00FC85C6550_85278FAD08420F55_6003_UN" | "CN(C)[S](=O)(=O)C1=CC(=CC=C1)OC2=CC=CC=C2C#N" | 21 | "7180ECF7CBC62CDA" |
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"5071462BA6B07339_E39CA82B2991F157_6003_UN" | "CN(C)[S](=O)(=O)C1=CC(=CC=C1)OC2=CC=CC(=C2)[N+]#[C-]" | 21 | "7180ECF7CBC62CDA" |
"1D042B95A8BC17FB_BD0FF7AEF493E86D_6003_UN" | "O(C2=C1C=CC=CC1=C(C=C2)C#N)C3=CC=C(C=C3)C#N" | 21 | "71DF9B8E17C24B61" |
"8E2BE587B15D8B72_822F0DA6B50B554C_6003_UN" | "O(C2=C1C=CC=CC1=C(C=C2)C#N)C3=CC=CC=C3[N+]#[C-]" | 21 | "71DF9B8E17C24B61" |
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"5AB491C2A9A2D691_398FBFF4D3974D79_6006_UN" | "CN(C1=CC=CC=C1)C2=NC(=NC(=C2)C)C3=CC=NC=C3" | 21 | "726E282ABA32FC68" |
"E738BF686A1E1A4D_3DE1D85A3B40D5FB_6006_UN" | "C2(=C1C=CSC1=NC(=N2)C3=NC=CC=C3)C4=CC=N[N]4C" | 21 | "733F6CD8CD74C60D" |
"0B0A7089AE38346B_CFF666468D4D69E2_6006_UN" | "C2(=C1C=CSC1=NC(=N2)C3=NC=CC=C3)C4=C[N](C)N=C4" | 21 | "733F6CD8CD74C60D" |
"04FEF86EA6D80B72_09205C02ABA04FAD_6006_UN" | "C2(=C1C=CSC1=NC(=N2)C3=NC=CC=C3)C4=CN=CN=C4" | 21 | "733F6CD8CD74C60D" |
"CB106D466F5887A9_76F3F833A0AD2068_6006_UN" | "C2(=C1C=CSC1=NC(=N2)C3=NC=CC=C3)C4=CC=CC=C4" | 21 | "733F6CD8CD74C60D" |
"2C3C6D339A5D18FB_38DEFB06A4D1771C_6006_UN" | "C2(=C1C=CSC1=NC(=N2)C3=NC=CC=C3)C4=CC=NC=C4" | 21 | "733F6CD8CD74C60D" |
"E868093DFA9D3CFE_B8D45FF625519A9C_6003_UN" | "CC(C(OC1=CC=C(C=C1)C#N)C(=O)O)C2=CC=CC=C2" | 21 | "740433D6C6003990" |
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"6086D61808A08663_712EB3B829FC0B1D_6006_UN" | "CON(C)C(=O)C1=C(C=C(C=C1)[N](=O)=O)C2=CC=CC=C2" | 21 | "74E227534425ED78" |
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"A2B55581EB86A34D_B83EB27E96CD8288_6003_UN" | "O(CCCC2=NC1=C(C=CC=C1)[NH]2)C3=CC=C(C=C3)C#N" | 21 | "74EEDE5E759C2184" |
"9026D5DAB402712E_871E4876D7553FA9_6003_UN" | "O(CCCC2=NC1=C(C=CC=C1)[NH]2)C3=CC=CC=C3[N+]#[C-]" | 21 | "74EEDE5E759C2184" |
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"D7D142996FA2D2BA_C955335EEA25CC9E_6006_UN" | "CC1=C(C(N=C(N1)C2=CC(=NC=C2)C3=C[N](C)N=C3)=O)C" | 21 | "759C39C0AA1C6371" |
"24064AEAF490D987_0F83091ACCC8EAD1_6006_UN" | "CC1=C(C(N=C(N1)C2=CC(=NC=C2)C3=CN=CN=C3)=O)C" | 21 | "759C39C0AA1C6371" |
"1FFC80A87B82CF02_7050AD2BC7C58514_6006_UN" | "CC1=C(C(N=C(N1)C2=CC(=NC=C2)C3=CC=CC=C3)=O)C" | 21 | "759C39C0AA1C6371" |
"06393875B8B17E57_3E7DAE1EC3B9D260_6006_UN" | "CC1=C(C(N=C(N1)C2=CC(=NC=C2)C3=CC=NC=C3)=O)C" | 21 | "759C39C0AA1C6371" |
"852DC776BB04DFD2_3B4394B058179AFF_6006_UN" | "CCOC(=O)CC(=O)C1=CC(=C(C=C1)F)C2=CC=N[N]2C" | 21 | "759D2032AE238909" |
"0ABF0E6B544013B5_C9542AACEE1A26E6_6006_UN" | "CCOC(=O)CC(=O)C1=CC(=C(C=C1)F)C2=C[N](C)N=C2" | 21 | "759D2032AE238909" |
"5AC0450B88532D26_0F8210E8C8F700A9_6006_UN" | "CCOC(=O)CC(=O)C1=CC(=C(C=C1)F)C2=CN=CN=C2" | 21 | "759D2032AE238909" |
"5071F90816611CB9_7051B4D9C3FA6F6C_6006_UN" | "CCOC(=O)CC(=O)C1=CC(=C(C=C1)F)C2=CC=CC=C2" | 21 | "759D2032AE238909" |
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