product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"DAE677275753DB08_1AB92E2207EC040F_6031_UN" | "CN(CCC#C)CC(=O)OCC1=CC=CC(=C1)[S](C)(=O)=O" | 21 | "599D759A643E7E14" |
"D91330514AC7472A_B2200261ABFE82B8_6031_UN" | "CN(CCC#C)CC(=O)OCC1(C(C(C)C)N)CCCC1" | 21 | "599D759A643E7E14" |
"BED0429EB3F0B719_12B3D323FB5C1A9F_6031_UN" | "CN(CCC#C)CC(=O)OCC(CN)C1=CC=C(C=C1)F" | 21 | "599D759A643E7E14" |
"70A0DB322D2C3D9D_00FDC8A0A69B8B12_6031_UN" | "CN(CCC#C)CC(=O)OCC1=C(C=CC=C1)C(F)(F)F" | 21 | "599D759A643E7E14" |
"65F02BF0EA205A1B_E0A646158C7A90EB_6031_UN" | "CN(CCC#C)CC(=O)OCC1=NC2=C(N=C1)C=CC=C2" | 21 | "599D759A643E7E14" |
"3BB5A8B90E30E7D2_0982833C42E9F326_6031_UN" | "CN(CCC#C)CC(=O)OCC1=CC(=C(C(OC)=O)O1)C" | 21 | "599D759A643E7E14" |
"E9AD6D36CF37E823_E185DED779FFA9A2_6031_UN" | "CN(CCC#C)CC(=O)OCC1(CNC1)C2=CC=CC=C2" | 21 | "599D759A643E7E14" |
"9E7AF53766DF18FB_C4E4C5BA6BE4C815_6031_UN" | "CN(CCC#C)CC(=O)OCC1=C(C=C(C(=C1F)F)F)Br" | 21 | "599D759A643E7E14" |
"F23E19BDCED36106_2C159DC846666C44_6031_UN" | "CN(CCC#C)CC(=O)OCC1=CC=C(C(C)(C)C)C=C1" | 21 | "599D759A643E7E14" |
"AB26E3A48A1700D1_65209E1265FAF250_6031_UN" | "CN(CCC#C)CC(=O)OCC1=C(C=C(C=C1)N=[N]#N)F" | 21 | "599D759A643E7E14" |
"7B0FDDE88E0340CD_3E4CE16712331944_6031_UN" | "CN(CCC#C)CC(=O)OCC1(C(C(C)C)N)CC=CC1" | 21 | "599D759A643E7E14" |
"7B4A15479BE43A2F_8649ED652C895947_6031_UN" | "CN(CCC#C)CC(=O)OCC1=C(N=C(SC)N=C1Cl)Cl" | 21 | "599D759A643E7E14" |
"70A4306D6B76F1D9_25A39E7AC414C6B8_6031_UN" | "CN(CCC#C)CC(=O)OCCOCC1=CC=C(N)C=C1" | 21 | "599D759A643E7E14" |
"C4B2917A564C4F28_9AA6E321CF2230D8_6031_UN" | "CN(CCC#C)CC(=O)OCC2=CC1=C(C=CC(=C1)F)[NH]2" | 21 | "599D759A643E7E14" |
"11604655BE213B9F_36B78E0C9D52406B_6031_UN" | "CN(CCC#C)CC(=O)OCCNC1=CC(=C(C=C1)F)F" | 21 | "599D759A643E7E14" |
"A04AE94BE561D6C9_B53036E2F7799453_6031_UN" | "CN(CCC#C)CC(=O)OC[C@]1(C)C[C@H]1C2=CC=CC=C2" | 21 | "599D759A643E7E14" |
"59E3A5AB93BC718A_3D4F672518AC3EFE_6031_UN" | "CN(CCC#C)CC(=O)OCCC1=NOC2=C1C=CC=C2" | 21 | "599D759A643E7E14" |
"BEED30051C960F6E_670FEE8F1D009539_6031_UN" | "CN(CCC#C)CC(=O)OCC1=C(C=C(OCC)C=C1)C" | 21 | "599D759A643E7E14" |
"69BD833ADFA30115_06BE71ABC7650652_6031_DP" | "CN(CCC#C)CC(=O)OCC1=CC=CC2=C1CNCC2" | 21 | "599D759A643E7E14" |
"D5BCC4835E57C86A_EA02164E9D9907F6_6031_UN" | "CN(CCC#C)CC(=O)OCC(=CC1CCC(C)CC1)C" | 21 | "599D759A643E7E14" |
"EEAAD9B7AC8B8837_346BF1A58B7511A9_6031_UN" | "CN(CCC#C)CC(=O)OCC1=C(OCC)C=CC(=N1)C" | 21 | "599D759A643E7E14" |
"031CEAF10E918D21_7C06C7FABF6EB92C_6031_UN" | "CN(CCC#C)CC(=O)OC[C@@H]1CCCN[C@@H]1C(F)(F)F" | 21 | "599D759A643E7E14" |
"0EAF83171889FED5_4629D5A61DFC3271_6031_UN" | "CN(CCC#C)CC(=O)OCC1=C(C)C(=N[NH]1)C(F)(F)F" | 21 | "599D759A643E7E14" |
"AD5483EBB6B39AD3_EECD773D2B6298FD_6031_UN" | "CN(CCC#C)CC(=O)OCCC(N)C1=C(C=CC=C1)F" | 21 | "599D759A643E7E14" |
"DD5721A8B4A8C2FF_C19A795A6B4148F8_6031_UN" | "CN(CCC#C)CC(=O)OCCOCC1=CC(=CC=C1)F" | 21 | "599D759A643E7E14" |
"1A9872D3DA525629_0864788A48A7BA81_6031_UN" | "CN(CCC#C)CC(=O)OCCC1=NSC2=C1C=CC=C2" | 21 | "599D759A643E7E14" |
"7D178E183BADD4B0_4A6619FFA885F99D_6031_UN" | "CN(CCC#C)CC(=O)OCCCC1=C(C=CC=C1F)F" | 21 | "599D759A643E7E14" |
"E4A976F29A1A2099_80B9C1DE74298A3F_6031_UN" | "CN(CCC#C)CC(=O)OCC1CN(C(C)(C)C)C(C1)=O" | 21 | "599D759A643E7E14" |
"0C1757C0432F0D2A_FFE75A40D78B5FF4_6031_UN" | "CN(CCC#C)CC(=O)OCC1=C(C2=C(O1)C=CC=C2)Br" | 21 | "599D759A643E7E14" |
"A69C9BCADC92E43A_760DAE6266212036_6031_UN" | "CN(CCC#C)CC(=O)OCC(C1CC(OC)CCC1)N" | 21 | "599D759A643E7E14" |
"38A72A35B54DBEA1_C476342E48AD9D31_6031_UN" | "CN(CCC#C)CC(=O)OCC(F)(F)CN1CCNCC1" | 21 | "599D759A643E7E14" |
"975C06384905BB65_C99D7909F4D66569_6031_UN" | "CN(CCC#C)CC(=O)OCC1=CC(=CC=C1)C(F)(F)F" | 21 | "599D759A643E7E14" |
"84C6E73A2297B398_5B58C5E6631E261B_6031_UN" | "CN(CCC#C)CC(=O)OCC(C1=CSC(=N1)C(C)C)N" | 21 | "599D759A643E7E14" |
"401202C7853F1376_5660D8FEF6FDDC32_6031_UN" | "CN(CCC#C)CC(=O)OCC1=C(C)OC(=C1)C(OC)=O" | 21 | "599D759A643E7E14" |
"530F844077C73FE1_A286062BD4DE7155_6031_UN" | "CN(CCC#C)CC(=O)OCC1=CN=C(N=C1)C(F)(F)F" | 21 | "599D759A643E7E14" |
"864CCE41D0AE2FA3_C7E48D204E69FD94_6031_UN" | "CN(CCC#C)CC(=O)OCCCC1(C)C(=NNC1=O)N" | 21 | "599D759A643E7E14" |
"5F9303556A37DAF3_385DFE1B03B41322_6031_UN" | "CN(CCC#C)CC(=O)OCC2CCC1(CCCC1)CN2" | 21 | "599D759A643E7E14" |
"D6C81ACA90B66360_48DD1FC8B40DE67A_6031_UN" | "CN(CCC#C)CC(=O)OCC(C1=CC=CC(=C1)OC)N" | 21 | "599D759A643E7E14" |
"23BC40D6A268B433_BBDB688FD0DFB114_6031_UN" | "CN(CCC#C)CC(=O)OCC1CCCC(C1)C(F)(F)F" | 21 | "599D759A643E7E14" |
"E5A36871BB3F434A_4F8A87264BB69E35_6031_UN" | "CN(CCC#C)CC(=O)OCCC1=N[N](C(C)(C)C)N=N1" | 21 | "599D759A643E7E14" |
"0D894921808E5D29_3F2EABE9466CC437_6031_UN" | "CN(CCC#C)CC(=O)OC[C@@H](C1=CC=CC(=C1)OC)N" | 21 | "599D759A643E7E14" |
"8B4A317AB55629B1_F1557705948C7475_6031_UN" | "CN(CCC#C)CC(=O)OCC2CCC1=NN=N[N]1CC2" | 21 | "599D759A643E7E14" |
"F7F5ADE607B52881_6E0261916B192ED5_6031_UN" | "CN(CCC#C)CC(=O)OCC(C[S](C)(=O)=O)(CN)CCl" | 21 | "599D759A643E7E14" |
"4B54AF9E15E9E9CB_A794FFE3FCF058A4_6031_UN" | "CN(CCC#C)CC(=O)OC[C@@H]1C[C@H]1C2=CC=C(C=C2)F" | 21 | "599D759A643E7E14" |
"40951E257184AA3E_95A33F05EFE9F24F_6031_UN" | "CN(CCC#C)CC(=O)OCCCOCCOCCOC" | 21 | "599D759A643E7E14" |
"A26CF85AB69FF65F_32B1ABFAEDC506BA_6031_UN" | "CN(CCC#C)CC(=O)OCC(N)C1=C(C=C(C=C1)F)F" | 21 | "599D759A643E7E14" |
"C3E3E5D7BBADD8D6_1114559DFF8DEB31_6031_UN" | "CN(CCC#C)CC(=O)OCCC1CCC2=C1C=CC=C2" | 21 | "599D759A643E7E14" |
"F2E511CBF3FA104B_B28B5AFBBB95266A_6031_UN" | "CN(CCC#C)CC(=O)OCC1=CC2=C(C=C1)OC(C)C2" | 21 | "599D759A643E7E14" |
"1327D56BCC824CC6_228A59BC4DA28B99_6031_UN" | "CN(CCC#C)CC(=O)OCC1=CN=C(C(C)(C)C)N=C1" | 21 | "599D759A643E7E14" |
"25A5832B846A566E_5A926C228E3E2D4F_6031_UN" | "CN(CCC#C)CC(=O)OCC1=CN=C(C(OC)=O)C=N1" | 21 | "599D759A643E7E14" |
"25BE22D79681784F_6A289D21C2897E71_6031_UN" | "CN(CCC#C)CC(=O)OCCC1=CC2=C(C=C1)OCC2" | 21 | "599D759A643E7E14" |
"B1AB84E2649179C9_5DDF3025482EDEF1_6031_UN" | "CN(CCC#C)CC(=O)OCC1=NN=C2CCOCC[N]12" | 21 | "599D759A643E7E14" |
"387C34E123631AAC_55C48972D90B97C9_6031_UN" | "CN(CCC#C)CC(=O)OCC1=C(C=C(SCC)C=C1)Br" | 21 | "599D759A643E7E14" |
"837E8738D3E55ED4_F8E5C9BF45382E0F_6031_UN" | "CN(CCC#C)CC(=O)OCC#CC1=C(C(=CC=C1)F)F" | 21 | "599D759A643E7E14" |
"F1B461E9DE45F574_85232C817A3214C3_6031_UN" | "CN(CCC#C)CC(=O)OCCCCC1=CC(=CC=C1)Cl" | 21 | "599D759A643E7E14" |
"1AFA9DFF8285C58F_EB4CB494588B7CF0_6031_UN" | "CN(CCC#C)CC(=O)OC[C@@H]2CC1=C(C=CC=C1)CO2" | 21 | "599D759A643E7E14" |
"418A0499D40BB791_633D93142DFF0A54_6031_UN" | "CN(CCC#C)CC(=O)OCC2CCC1(CCOCC1)O2" | 21 | "599D759A643E7E14" |
"D18AFB5D5A7C4473_9E1689C072F12D43_6031_UN" | "CN(CCC#C)CC(=O)OCC(OC)C1=CC=C(C=C1)F" | 21 | "599D759A643E7E14" |
"B0AE8001CA562A32_B72625EA2B5604BC_6031_UN" | "CN(CCC#C)CC(=O)OCC1CCN1C2CCCCC2" | 21 | "599D759A643E7E14" |
"064A793A5A47D1BF_0DC5F64BD421B059_6031_UN" | "CN(CCC#C)CC(=O)OCC(N)C1=C(C(=CC=C1)Cl)Cl" | 21 | "599D759A643E7E14" |
"AAE3F2183148042B_A2F7B76A3C612857_6031_UN" | "CN(CCC#C)CC(=O)OCC2=N[N]1C=C(C=NC1=N2)Br" | 21 | "599D759A643E7E14" |
"1BCAD1F19D5B30EE_1745EAA1EE27CF09_6031_UN" | "CN(CCC#C)CC(=O)OCCC1=CC2=C(C=C1)CCC2" | 21 | "599D759A643E7E14" |
"6B1B267255264763_6F565D1BC5B7336A_6031_UN" | "CN(CCC#C)CC(=O)OCC1=CN=C2C=CC(=C[N]12)F" | 21 | "599D759A643E7E14" |
"74B4A0513BF2F96B_432AC4607A3B0F77_6031_UN" | "CN(CCC#C)CC(=O)OCCC1=CC(=CC(=C1)OC)Cl" | 21 | "599D759A643E7E14" |
"463AAD2A43D391A1_7C5737D66897C2D0_6031_UN" | "CN(CCC#C)CC(=O)OCC2CCC1(CCCCC1)O2" | 21 | "599D759A643E7E14" |
"19D553495B6BFD9D_46745AC881A1687D_6031_UN" | "CN(CCC#C)CC(=O)OCCOC1=C(C=C(C=C1)Br)Cl" | 21 | "599D759A643E7E14" |
"7D43B6A6870A04D4_FBDD8E4695185351_6031_UN" | "CN(CCC#C)CC(=O)OCC1=CC(=NO1)C(OCC)=O" | 21 | "599D759A643E7E14" |
"C5FCAE81F4869250_E62BB22A6B6679F9_6031_DP" | "CN(CCC#C)CC(=O)OCC2=C[N](C1CCNC1)N=N2" | 21 | "599D759A643E7E14" |
"90C4E93765A85633_F7C52DF80CBF1BA9_6031_DP" | "CN(CCC#C)CC(=O)OCC(N)(C)CC1=CC=CC=C1" | 21 | "599D759A643E7E14" |
"EFF51C5322FD083A_47BC4A4CE653EDCB_6031_UN" | "CN(CCC#C)CC(=O)OCC1OCCC2=C1C=CC=C2" | 21 | "599D759A643E7E14" |
"60B96FC60A966772_AA3DC278804C534D_6031_UN" | "CN(CCC#C)CC(=O)OCC1CC2(CO1)CCNCC2" | 21 | "599D759A643E7E14" |
"BEF5FDC83E13A29D_B6E881D73CA99944_6031_UN" | "CN(CCC#C)CC(=O)OCC1CC2(CO1)CCOCC2" | 21 | "599D759A643E7E14" |
"F77883A4663F80F2_70AC560464F840B9_6031_UN" | "CN(CCC#C)CC(=O)OCC1=CSC(=N1)C2CCCO2" | 21 | "599D759A643E7E14" |
"03BDB72C1D6D818E_E9FC1784B2478734_6031_UN" | "CN(CCC#C)CC(=O)OCCCCCN1CCNCC1" | 21 | "599D759A643E7E14" |
"E41DDAD5BC43AE80_B19405D947043F40_6031_UN" | "CN(CCC#C)CC(=O)OCC2=C1N=CC=CC1=CC=C2" | 21 | "599D759A643E7E14" |
"29F2CB0564E6E7F3_CEB7E100A303FD2A_6031_UN" | "CN(CCC#C)CC(=O)OCCC1=CSC(=C1)C(OC)=O" | 21 | "599D759A643E7E14" |
"19174D4B9324842C_B0D82D4D0C1F991F_6031_UN" | "CN(CCC#C)CC(=O)OCCC2=CC1=C(C=CC=C1)[NH]2" | 21 | "599D759A643E7E14" |
"A51AA85141329620_56247978D2F99398_6031_UN" | "CN(CCC#C)CC(=O)OCC(C)(N)C1=CC(=CC=C1)N" | 21 | "599D759A643E7E14" |
"9C6FD3C3FC0D0891_0513141697C92D25_6031_UN" | "CN(CCC#C)CC(=O)OCC1=CC(=C(OC)C(=C1)Br)Br" | 21 | "599D759A643E7E14" |
"FFBCC56A5763DADB_7D52E7A2F182555B_6031_UN" | "CN(CCC#C)CC(=O)OCC2(CC1CO1)CCOCC2" | 21 | "599D759A643E7E14" |
"F9FB045FB11538F6_1770EB6B5BE41CA2_6031_UN" | "CN(CCC#C)CC(=O)OCC1=CC2=C(C=C1)C=NC=C2" | 21 | "599D759A643E7E14" |
"4F706B71BF2BD2CE_706EB76599F26C5B_6031_UN" | "CN(CCC#C)CC(=O)OCC1=CC(=C(SC)C(=C1)F)F" | 21 | "599D759A643E7E14" |
"7E3CDD37D6666B6E_26C37D9D2638B033_6031_UN" | "CN(CCC#C)CC(=O)OCC(NC)C1=C(C=CC=C1)C" | 21 | "599D759A643E7E14" |
"4BD9A15EB9BACA6B_EC04D83736A68A8E_6031_UN" | "CN(CCC#C)CC(=O)OCC1=NC(=CS1)C2OCCO2" | 21 | "599D759A643E7E14" |
"F989DD141F4C9B98_E7551A4F860FB265_6031_UN" | "CN(CCC#C)CC(=O)OCC1=C(N=CC(=C1)[N](=O)=O)Br" | 21 | "599D759A643E7E14" |
"95EECED3841C7C2D_87BD9EE4408112F0_6031_DP" | "CN(CCC#C)CC(=O)OC[C@@H]1CNC[C@H]1C2=CSC=C2" | 21 | "599D759A643E7E14" |
"A524640953E7405D_F6FD600396743605_6031_DP" | "CN(CCC#C)CC(=O)OCC1(CN)COCC(C)(C)N1" | 21 | "599D759A643E7E14" |
"88560AA13015FAC7_278B650DA7836590_6031_UN" | "CN(CCC#C)CC(=O)OCC1=NOC2=C1C=CC(=C2)Cl" | 21 | "599D759A643E7E14" |
"1E3706C7FDF45E31_36BD1DEBB4AA82B0_6031_UN" | "CN(CCC#C)CC(=O)OCC1=CC(=C([NH]1)C)C(OC)=O" | 21 | "599D759A643E7E14" |
"4C1D1A5F3725A2BF_E7AA0926A390DC91_6031_UN" | "CN(CCC#C)CC(=O)OCC1(CN(C)C)COCCN1" | 21 | "599D759A643E7E14" |
"7BE94945F23E5B58_353D6D8CA471194A_6031_UN" | "CN(CCC#C)CC(=O)OCC1=NC(=C(N(C)C)O1)C#N" | 21 | "599D759A643E7E14" |
"62D07AEAAE1A328F_30D6BC728E6DF8D9_6031_UN" | "CN(CCC#C)CC(=O)OC[C@@H]1C2=C([C@H](N)C1)C=CC=C2" | 21 | "599D759A643E7E14" |
"268632DBEFC48A1A_AA5FB010A70AACE7_6031_UN" | "CN(CCC#C)CC(=O)OCC1=NN=C([N]1C)C(F)(F)F" | 21 | "599D759A643E7E14" |
"54D159067242F3E1_2970D52090A0F81E_6031_UN" | "CN(CCC#C)CC(=O)OCC1=CC=CC(=C1OC)OC" | 21 | "599D759A643E7E14" |
"A43131412B97D97D_37F59CE5407CEAAB_6031_UN" | "CN(CCC#C)CC(=O)OCC1=CC(=C(C(=C1)C)CN)C" | 21 | "599D759A643E7E14" |
"D0AC063F54E2AADF_A3D862C165D38CC5_6031_UN" | "CN(CCC#C)CC(=O)OCC1=C(C=CC(=C1)OC)OC" | 21 | "599D759A643E7E14" |
"A503E5811621796B_8B8A41B6C7942E6E_6031_UN" | "CN(CCC#C)CC(=O)OC[C@H](N)CCC1=CC=CC=C1" | 21 | "599D759A643E7E14" |
"F6685659EF112FF0_2F178E3E79F99F7F_6031_UN" | "CN(CCC#C)CC(=O)OC[C@@H](N)CCC1=CC=CC=C1" | 21 | "599D759A643E7E14" |
"10CCA03E1870E871_3AE1772EAAC23245_6031_UN" | "CN(CCC#C)CC(=O)OCC12CCCC1(OC)OCC2" | 21 | "599D759A643E7E14" |
"785F9AA474A5DB48_011F99C7E9D66029_6031_UN" | "CN(CCC#C)CC(=O)OCC1=CC2=C(C=C1)C=CC=N2" | 21 | "599D759A643E7E14" |
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