product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"98A847259417728D_A6EEF9FAD70814D9_6031_UN" | "CC(CC(=O)OCC1=NN=C(C=C1)Cl)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
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"7E9A0A5494124CCC_CAC3DBF1105699C3_6031_UN" | "CC(CC(=O)OCC1(CCCC1)C#N)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"5BE909C7AF7B2F4D_2BA3E4E2BC52A5AF_6031_UN" | "CC(CC(=O)OCC1CCCC(N)C1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"F897DBC1907389AC_AE260EFFB32CA99F_6031_UN" | "CC(CC(=O)OCCCC1CCCO1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"79E7FE3EB9E775A1_6809D04DF57D67EB_6031_UN" | "CC(CC(=O)OCC1=CC=C(CN)O1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"2A65799916BE196C_384B5B02708A3B8C_6031_UN" | "CC(CC(=O)OCC1CC=CCC1C)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"9F7AC05C8220FFA0_324BF80002927918_6031_UN" | "CC(CC(=O)OCC1=CC=C(C)C=C1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"F6D8E2F0BE2A3E03_D0CE72C1B954D917_6031_UN" | "CC(CC(=O)OCC1=C(N=C[N]1C)Br)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"DC55802481E97D3C_D820E34545CABD14_6031_UN" | "CC(CC(=O)OCC1=NN=C(CC)[NH]1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"F2951C6AC3B1CDEE_E0CBE12CDD62222E_6031_UN" | "CC(CC(=O)OCC1(C)CCNCC1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"D3F7208F811A2C7F_29F6E28EAB21261C_6031_UN" | "CC(CC(=O)OCC1=C(C=NC=C1)Cl)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"7E410F2937D63516_E72113D4E1415435_6031_UN" | "CC(CC(=O)OCCCC1=CSC=C1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"9EED8B2C7F5AA864_B08A580D2B48E3CF_6031_UN" | "CC(CC(=O)OCC1=CC=C(C=C1)S)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"A3349E44F0BCFD63_DD7D4A10C7C6CF6A_6031_UN" | "CC(CC(=O)OCC1=C(C)N=CN=C1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"67CD3CE3CF29D5E7_69023826C8BAB07C_6031_UN" | "CC(CC(=O)OCCC1CCCCO1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"9A2998075D1675AB_6A02E6BDFE0E4650_6031_UN" | "CC(CC(=O)OCC1CCCNCC1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"099078BCC3E87025_3A84DB2BED694D8E_6031_UN" | "CC(CC(=O)OCC1=CSC(=N1)CN)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"9694509BDB31D5BE_0C24FD05A62B9D19_6031_UN" | "CC(CC(=O)OCC1=C(C)C=CC=N1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"DE913897092E7CBF_3CA62BBCCB90C8D1_6031_UN" | "CC(CC(=O)OCC1=C[N](=CC=C1)=O)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"9880F01A8794080B_A5150AF138AC8FC6_6031_DP" | "CC(CC(=O)OCC1=NOC(=C1)CO)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"B048D8E0F467E9B9_8B7348680D23EC1F_6031_UN" | "CC(CC(=O)OCC1(C)CCOCC1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"3DF10CE014707B6C_7FCB70F340408095_6031_UN" | "CC(CC(=O)OCC1CC1(C(C)C)C)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"FCA99A3C6190420D_1452027F92E236BB_6031_UN" | "CC(CC(=O)OCCC1=CN=C[N]1C)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"B49B33C5A35EBDF2_6D82028AA6A940BB_6031_UN" | "CC(CC(=O)OCC(N)C1=CSC=C1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"893D1575A4F24275_335608B9F25BC8BF_6031_UN" | "CC(CC(=O)OCC1(CN)CCCC1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"31BC450247428080_35C478D7CF4E064F_6031_UN" | "CC(CC(=O)OCCC1=NN=C[N]1C)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"099078BCC3E87025_EA5E18021E14C43F_6031_DP" | "CC(CC(=O)OCC1=CSC(=N1)CN)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"837F7A03B285C6BC_16D14B29CA0C9694_6031_UN" | "CC(CC(=O)OC1=COC(=CC1=O)C)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"F7BCCC51A8CB363C_2816AABA971510A4_6031_UN" | "CC(CC(=O)OCC[N]1C=CN=C1C)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"78D48CA10EF5E09C_E758C26765BA7443_6031_UN" | "CC(CC(=O)OCC1NCC(C1)(F)F)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"C79CB4643DDE4985_F901D3CA96C9D66F_6031_UN" | "CC(CC(=O)OCC1=NC(=NC=C1)Cl)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"58C4F217749A3323_E929E79018F16F5F_6031_UN" | "CC(CC(=O)OCC1CCCCNC1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"BA7F40AB83C75AA6_6CAB79EDADC668ED_6031_DP" | "CC(CC(=O)OC[C@H]1CC[C@H](N)CC1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"200ECA7D289FEC32_928318FD3D841B18_6031_UN" | "CC(CC(=O)OCCC1CCCC1N)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"1C6F644474B17F32_CD06632D553573E7_6031_DP" | "CC(CC(=O)OCCC1OCCNC1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"4D52CF5846F92839_8927ACB897E2EBB9_6031_DP" | "CC(CC(=O)OC[C@@H]1CC[C@H](N)CC1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"162CAFC81A02A1B5_A6919B6B091101AB_6031_UN" | "CC(CC(=O)OCC1=NC=C(C=C1)Cl)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"94B972C9EFF527F4_4D49388ABAEA324F_6031_UN" | "CC(CC(=O)OCCNCCCOC)C1=C(C=CC=C1)F" | 21 | "6AACA0BD498C39D5" |
"22FD9DD8ED934FD5_D8771670E45C71B7_6031_UN" | "CC(CC(=O)OCC(C(OC)=O)(C)C)C1=C(C=CC=C1)F" | 21 | "6AACA0BD498C39D5" |
"A76137981FCEB52C_1D06B674C45C6FED_6031_UN" | "CC(CC(=O)OCC1=CC(=NC=C1)N)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"B89D0780BC39FD27_2BE7D2E4215B9527_6031_UN" | "CC(CC(=O)OCC1CNCC(C)O1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"F3C57902ABBFD6D8_946698F0E719094C_6031_UN" | "CC(CC(=O)OCC1(C)CCCCN1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"5D60F1703F50D7CD_6F0CC21EC6C16105_6031_UN" | "CC(CC(=O)OC1=C(OC(C)C1=O)C)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"AD13DEC312BA2869_04BBB48DA440D808_6031_UN" | "CC(CC(=O)OCC1CCC(C)(C)O1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"5D684881B974CC8D_6C5A9F84A32E1144_6031_UN" | "CC(CC(=O)OCC1(CC)CCCN1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"65B5B7706CCC34AC_47D9F22794D2820D_6031_UN" | "CC(CC(=O)OCC(COC(C)=O)N)C1=C(C=CC=C1)F" | 21 | "6AACA0BD498C39D5" |
"260CCD721125685A_07D84C9448701A27_6031_UN" | "CC(CC(=O)OCCCOCCOC)C1=C(C=CC=C1)F" | 21 | "6AACA0BD498C39D5" |
"2698E03F9FFA2B77_DE50D84421EFE07E_6031_UN" | "CC(CC(=O)OCC1(OC)CCCC1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"6641AEE6B07F8D38_35A2C41B1CC801CC_6031_UN" | "CC(CC(=O)OCCCNC1CCC1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"BC4C0EFF7833C201_24AE42C6CCC52515_6031_UN" | "CC(CC(=O)OCC1=CC=C(SC)S1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"D50E9DC740258C44_0DC2A373D666FD3A_6031_DP" | "CC(CC(=O)OCC1(N)CCNCC1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"2600387B76E51440_AA39EF20FCEDDFB0_6031_UN" | "CC(CC(=O)OCC1=C(N=CC=C1)Br)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"FA1A3D69E63F3BDF_D056345A14F14660_6031_UN" | "CC(CC(=O)OCCC1(N)CCOC1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"B2ADB94EC9DA6FA3_85FCBFB9B1732CB9_6031_UN" | "CC(CC(=O)OCC(N)C1CCCO1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"F21587B78A627B74_750913328E4166F2_6031_UN" | "CC(CC(=O)OCC1=C(N=C(S1)Cl)Cl)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"14EACB015C86BE6F_9E58903E44E2C120_6031_UN" | "CC(CC(=O)OCCCOCC(F)F)C1=C(C=CC=C1)F" | 21 | "6AACA0BD498C39D5" |
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"EA58A65148BF133C_E683FCF88AC70387_6031_UN" | "CC(CC(=O)OCC(C1CC1)C2CC2)C3=C(C=CC=C3)F" | 21 | "6AACA0BD498C39D5" |
"A08A86D1F486434E_EDCB7CD20C07E44D_6031_UN" | "CC(CC(=O)OCC1([S](C)(=O)=O)CC1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
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"B1474FB533DCFFCD_D7436535EAD2C44A_6031_UN" | "CC(CC(=O)OCCOCCNCC)C1=C(C=CC=C1)F" | 21 | "6AACA0BD498C39D5" |
"A4EAC571A6B558F8_56C5849115550F8E_6031_UN" | "CC(CC(=O)OCCCC1=CSC=N1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"9A4C7B89704F5339_640E8840530F6B12_6031_UN" | "CC(CC(=O)OCC(CN)C1CCC1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"CF2D795B491B84AB_6067757EAEC59429_6031_UN" | "CC(CC(=O)OCCC1=CSC=C1Br)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"A69790925F7F51D5_48FADDC243FB6204_6031_UN" | "CC(CC(=O)OCC1(N(C)C)CCC1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"DB637F020D807E3E_8740CEC744138B83_6031_UN" | "CC(CC(=O)OCC1=CC=C(C=C1)I)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
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"211E5445F1289910_C6D40135EC1DF46E_6031_UN" | "CC(CC(=O)OCC1N(C)C(OC1)=O)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"0F01E5E6822C0841_8EDD6C8D847D8D95_6031_UN" | "CC(CC(=O)OCCC1(OC)CCC1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"7E710D25DB61420C_3D94CF3679CFEED0_6031_UN" | "CC(CC(=O)OCCC1(N)CCCC1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"766D7CAF46EF1959_10DC4DB8C07048E2_6031_UN" | "CC(CC(=O)OCC1=NC=NC(=C1)Cl)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"40ACA697795E3BDC_215A69E126A0475A_6031_UN" | "CC(CC(=O)OCCOC(C)(C)CN)C1=C(C=CC=C1)F" | 21 | "6AACA0BD498C39D5" |
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"0A70A53EE6C38DBC_74C2B8A51D7351CF_6031_UN" | "CC(CC(=O)OCC1=C(N=N[N]1C)Br)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"B3A4CD92638578AF_2D904FE58A3E1507_6031_UN" | "CC(CC(=O)OCC(N)C1CCCC1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"61E01A6AD7804A21_08322B6C3E0F797E_6031_UN" | "CC(CC(=O)OCC1=C[N](C)N=C1Cl)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"A652F478BA14D966_50EA6C9EB14DB676_6031_UN" | "CC(CC(=O)OCCC(N)C(F)(F)F)C1=C(C=CC=C1)F" | 21 | "6AACA0BD498C39D5" |
"711785D788402078_20B36E0096090E07_6031_UN" | "CC(CC(=O)OCC(OC)(C)C1CC1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"46817EC02BA4731D_AFE181940F154CAF_6031_UN" | "CC(CC(=O)OCC[N]1N=C(N=C1)Br)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"9BF640A31829B5EC_4C6BD98C8B1DFBF1_6031_UN" | "CC(CC(=O)OCC1=NC=C(N=C1)Br)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"12EF872C24842102_1123640CD78A5D2F_6031_UN" | "CC(CC(=O)OCC1=CC=C(C=C1)Br)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"A1DFC20C40F39C17_29CF346A841A2F94_6031_UN" | "CC(CC(=O)OCCC#C[Si](C)(C)C)C1=C(C=CC=C1)F" | 21 | "6AACA0BD498C39D5" |
"95D7FCF43D03FF91_247C5A77E191BE15_6031_UN" | "CC(CC(=O)OCCC1CCOC1=O)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"BFE8B2C0117D62CD_C31F4F89450BF8F6_6031_UN" | "CC(CC(=O)OCCN(C)C1CCC1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"4EBA6A7536F98234_EAF984F2AE44A8A1_6031_UN" | "CC(CC(=O)OCCCC1=CON=C1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"1BD3BFA688E7B6BD_F2921DF9EF74884D_6031_UN" | "CC(CC(=O)OCC1=C(C)N=CC=C1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"90DA4796F06B6314_9F908B19D004E005_6031_UN" | "CC(CC(=O)OCC1=C(C(=NS1)Cl)Cl)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"C00FEE122C4CC2F1_9CC0ED402533E39C_6031_UN" | "CC(CC(=O)OCCC1CCOCC1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"857BC6250DBF09D2_8F10FF79CE656575_6031_DP" | "CC(CC(=O)OCCC1CCCNC1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"8AD9B9BF66ED0577_CF3D81C259B822C0_6031_UN" | "CC(CC(=O)OCC1=C[N](CC)N=C1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"2584D9220AD703E1_D71FDC7A761240C2_6031_UN" | "CC(CC(=O)OCC1=C(C=N[N]1C)Cl)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
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