product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"1AA2529732E706DC_57567EC7F06606AF_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2=CN=C(C)C=C2)C" | 21 | "82BCC4E1E17351EF" |
"A4C6875047104883_A0D0D8ECC224CA38_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCCCSC(F)(F)F)C" | 21 | "82BCC4E1E17351EF" |
"FE9BF38AB5B511BF_4655F407E1E00F2F_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OC2=C(C)OC=CC2=S)C" | 21 | "82BCC4E1E17351EF" |
"1244339C4C3D670C_BDF2319689F4637D_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2(CN)CCOC2)C" | 21 | "82BCC4E1E17351EF" |
"E69326B84B07631F_8922C123855ACF24_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2=C(N=C(C)O2)C)C" | 21 | "82BCC4E1E17351EF" |
"D0DA2524496B003C_A86F4C745AE7D99C_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2=C(N=CC=C2)Cl)C" | 21 | "82BCC4E1E17351EF" |
"7E420A1762A496C4_EBDB903FF7F37BE5_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2CNCC(C)C2)C" | 21 | "82BCC4E1E17351EF" |
"350D7477F2A4E0F9_B3D588453E62A55F_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2=NC=C(C=C2)F)C" | 21 | "82BCC4E1E17351EF" |
"05D4BAC0C5AC6A30_9F5CFBC636B803A7_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC(C(CCC)C)N)C" | 21 | "82BCC4E1E17351EF" |
"FB09EEC868C08F38_06AB5E6D20884A55_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2=C(C)[N](N=C2)C)C" | 21 | "82BCC4E1E17351EF" |
"FAFBFD1DFE43ED96_12278E8978175FB8_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2(CC(C)C)CC2)C" | 21 | "82BCC4E1E17351EF" |
"B2337B17BB68B40A_7C810E8A4ED6C1EB_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC(CCCC)(C)N)C" | 21 | "82BCC4E1E17351EF" |
"B14223AF2AB1FB74_105A6C51D7D45664_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC(C)(C)CC(=N)N)C" | 21 | "82BCC4E1E17351EF" |
"7ADFAE5DD113B25D_411317AF5117B0AA_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC[C@@H]2C[C@H](N)CC2)C" | 21 | "82BCC4E1E17351EF" |
"5992034CF8993B16_D0081F7C3A436A92_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OC[C@H]2NC[C@H](C)CC2)C" | 21 | "82BCC4E1E17351EF" |
"5A1A6D10C3372061_8FE1951C63860D7E_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2CCCC(=O)C2)C" | 21 | "82BCC4E1E17351EF" |
"DEFF233D239921D6_64BA8206FFA49C06_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCCC2CCC(C)O2)C" | 21 | "82BCC4E1E17351EF" |
"1EB6E7A1EB4A7754_727888477996C8EB_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2=CCSC2(C)C)C" | 21 | "82BCC4E1E17351EF" |
"D9E89411B00EF2EE_C24A6646C3CBAA21_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2(F)CCCOC2)C" | 21 | "82BCC4E1E17351EF" |
"EA5A882E0C03075A_FDEEC662C9AA56A5_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2CCC(C)(C)N2)C" | 21 | "82BCC4E1E17351EF" |
"28C7059F2BA383A5_E35E43F5629323CA_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC3CCC2(CC2)C3)C" | 21 | "82BCC4E1E17351EF" |
"624329641617D559_5A3FF473EDB5DBA0_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCCCCOCC#C)C" | 21 | "82BCC4E1E17351EF" |
"BB3D47BE3E4C0E57_CAD4C39AF580E0CB_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCCOCCC2CC2)C" | 21 | "82BCC4E1E17351EF" |
"3F131A681FE19DB0_9E2D13115FFA437F_6031_UN" | "CN(CCC#C)CC(=O)OCC1=C(C2=C(S1)C=CC=C2)Cl" | 21 | "599D759A643E7E14" |
"9E19744A561A779B_E06C37A6A3B82398_6031_UN" | "CN(CCC#C)CC(=O)OCC1=C(N(C)C)C=C(C=C1)Br" | 21 | "599D759A643E7E14" |
"9F00169A3FF8F1EC_73B445948D7DEA4E_6031_UN" | "CN(CCC#C)CC(=O)OCC1=C(C)N=C2[N]1C=C(C)S2" | 21 | "599D759A643E7E14" |
"1A946EBC9FA1F986_392107462340AB38_6031_UN" | "CN(CCC#C)CC(=O)OCCC2=NC1=C(C=CC=C1)S2" | 21 | "599D759A643E7E14" |
"4C6CE2A783216BD9_DA2B18FA9A41AB27_6031_UN" | "CN(CCC#C)CC(=O)OCC1=C(C=CC=C1)SC(F)F" | 21 | "599D759A643E7E14" |
"A2418A45D897A3F5_CFB83231E0A80E0B_6031_UN" | "CN(CCC#C)CC(=O)OCCC1=C[NH]C2=C1C=CC=C2" | 21 | "599D759A643E7E14" |
"985B60F1FEE62CF2_5DC05D6035F3FD68_6031_UN" | "CN(CCC#C)CC(=O)OCC2=C(C=C1OCOC1=C2)Cl" | 21 | "599D759A643E7E14" |
"FAC8D166038183FF_19816F618283EC1A_6031_UN" | "CN(CCC#C)CC(=O)OCC2=CC1=C(C=C(C=C1)Br)[NH]2" | 21 | "599D759A643E7E14" |
"F3EC505D3855F236_7904D25B3141C62E_6031_UN" | "CN(CCC#C)CC(=O)OCC1=CC(=C(O1)C)C(OC)=O" | 21 | "599D759A643E7E14" |
"7C0303EFFE4E26E9_DF83729A6FF25D7B_6031_UN" | "CN(CCC#C)CC(=O)OCC1=CC(=C(C=C1)Cl)[N](=O)=O" | 21 | "599D759A643E7E14" |
"2A3166F5783812A1_E738079E107254C1_6031_UN" | "CN(CCC#C)CC(=O)OCCNC1=C(C=CC=N1)C#N" | 21 | "599D759A643E7E14" |
"20A51B6C4B9F2327_61AC84E7FE8E9526_6031_UN" | "CN(CCC#C)CC(=O)OCC2=C1OCCOC1=CC=C2" | 21 | "599D759A643E7E14" |
"394A5C2EC997FA47_E3FA4435B4C3DD7F_6031_UN" | "CN(CCC#C)CC(=O)OCC1=CC2=C(C=C1)OCCO2" | 21 | "599D759A643E7E14" |
"0072436BF4BBF64C_C9F8D9FC5EFCA36A_6031_UN" | "CN(CCC#C)CC(=O)OCC2=CC(=C1OCOC1=C2)Cl" | 21 | "599D759A643E7E14" |
"EBF85C09193C21DB_3C37EF0E2609A7DF_6031_UN" | "CN(CCC#C)CC(=O)OCC1=C(Cl)N=C2C=CC=C[N]12" | 21 | "599D759A643E7E14" |
"57FD5DFFDE3D6A34_0A60858F97FDBFEA_6031_UN" | "CN(CCC#C)CC(=O)OCCNC1=CN=C(OC)C=C1" | 21 | "599D759A643E7E14" |
"08BAA0542C665F13_30D80AD295B443F4_6031_UN" | "CN(CCC#C)CC(=O)OCC2=CC1=C([N](C)N=N1)C=C2" | 21 | "599D759A643E7E14" |
"661E19CAB9143B1D_DE73B15E83ECAD85_6031_UN" | "CN(CCC#C)CC(=O)OCC2=CC(=O)N1C=CSC1=N2" | 21 | "599D759A643E7E14" |
"7518DD2CB4F9301B_4579ABD3F67DFD64_6031_UN" | "CN(CCC#C)CC(=O)OCC23CC1CC(CC(C1)C2)C3" | 21 | "599D759A643E7E14" |
"6C98DEF73C5E31BC_FF14EDF2B062CDF9_6031_UN" | "CN(CCC#C)CC(=O)OCC1CCC(CCCC)CC1" | 21 | "599D759A643E7E14" |
"F9D1713F7C1624C7_27AEFE1825A5517B_6031_UN" | "CN(CCC#C)CC(=O)OCC1=C[NH]C2=C1C=C(C=C2)Br" | 21 | "599D759A643E7E14" |
"089B5D2FB05DDC01_E7B173CFD575ED37_6031_UN" | "CN(CCC#C)CC(=O)OCC2=NC1=C(C=CC(=C1)C)[NH]2" | 21 | "599D759A643E7E14" |
"95C58407E302A748_A489E9913360579C_6031_UN" | "CN(CCC#C)CC(=O)OCCCNCCCCCCC" | 21 | "599D759A643E7E14" |
"CFBEAED99A18140C_C14019EED1784773_6031_UN" | "CN(CCC#C)CC(=O)OCC1=NC2=C([N]1C)C=CC=C2" | 21 | "599D759A643E7E14" |
"F94584A1C2F37E0B_D5F2A734D7D6AC8A_6031_UN" | "CN(CCC#C)CC(=O)OCC1=CC=C(OC(C)C)C=C1" | 21 | "599D759A643E7E14" |
"B988762C5075A63B_D48F4C8A23011B86_6031_UN" | "CN(CCC#C)CC(=O)OCCN(C)C1=CN=C(C=C1)N" | 21 | "599D759A643E7E14" |
"58D0787DD2249E23_4B03A16A5AA97F3D_6031_UN" | "CN(CCC#C)CC(=O)OCC1=C(CN(C)C)C=CC=C1" | 21 | "599D759A643E7E14" |
"AF73C73E8DCEAC8C_3367D53DA3FC5FAB_6031_UN" | "CN(CCC#C)CC(=O)OCC1(N)CCC2=C1C=CC=C2" | 21 | "599D759A643E7E14" |
"2E93442351F60941_064479EE4C822A37_6031_UN" | "CN(CCC#C)CC(=O)OCCOC1=C(N)C=CC(=C1)F" | 21 | "599D759A643E7E14" |
"E693860DC6360A30_FD1F32E229212B3D_6031_UN" | "CN(CCC#C)CC(=O)OCCNCC1=C(C=CC=C1)Br" | 21 | "599D759A643E7E14" |
"455AB30CAE4467F3_7FC8273286539571_6031_UN" | "CN(CCC#C)CC(=O)OCCCOC1=C(C=CC=C1)Cl" | 21 | "599D759A643E7E14" |
"451272BB5FC484F1_8A8BC90AA1E52C77_6031_UN" | "CN(CCC#C)CC(=O)OCC1=CC=C(OCCC)C=C1" | 21 | "599D759A643E7E14" |
"97D3BE76F4AE4820_D69054C8AF6E4760_6031_UN" | "CN(CCC#C)CC(=O)OCC(N)C1=C(C=CC(=C1)F)F" | 21 | "599D759A643E7E14" |
"C5F1F5E701FE1C29_BF18867921466CA9_6031_UN" | "CN(CCC#C)CC(=O)OCC1=C[NH]C2=CC=CC(=C12)C" | 21 | "599D759A643E7E14" |
"DC157B2435554E86_58359AF5DA49661D_6031_UN" | "CN(CCC#C)CC(=O)OCCOC1=CC=C(CN)C=C1" | 21 | "599D759A643E7E14" |
"0E589848B7154AB7_892EF231A858F585_6031_UN" | "CN(CCC#C)CC(=O)OCC1=NC=C[N]1CC(F)(F)F" | 21 | "599D759A643E7E14" |
"A447528F6E9CFC4B_F67223943DB7F78F_6031_UN" | "CN(CCC#C)CC(=O)OCC1=CC=CC(=C1)C(OC)=O" | 21 | "599D759A643E7E14" |
"1FE2596525022ADC_7B659AD846BE186E_6031_UN" | "CN(CCC#C)CC(=O)OCC1=CC(=C(N(C)C)C=C1)F" | 21 | "599D759A643E7E14" |
"88EC04AB4F682E4B_B0DBAB07FB915CDE_6031_UN" | "CN(CCC#C)CC(=O)OCC(CC)NC1=CC=CC=C1" | 21 | "599D759A643E7E14" |
"4948C407B4CA58AD_219A6778705C92A2_6031_UN" | "CN(CCC#C)CC(=O)OCCOC1=C(C)C=CC=C1C" | 21 | "599D759A643E7E14" |
"BEB67DACC0F97BAD_E4594A9EE391F94D_6031_UN" | "CN(CCC#C)CC(=O)OCCCN(C)C1=CC=CC=C1" | 21 | "599D759A643E7E14" |
"2B6381A8C8B169F0_87AB9FDDB3BAC2BB_6031_UN" | "CN(CCC#C)CC(=O)OCC1=C(N(C)C)C=CC=C1Cl" | 21 | "599D759A643E7E14" |
"DC930D25EB4C8FB5_B01504F5FC61E183_6031_UN" | "CN(CCC#C)CC(=O)OCC(CC)(N)C1=CC=CC=C1" | 21 | "599D759A643E7E14" |
"9998CA14CCF0C131_4BD0F059A5909C86_6031_UN" | "CN(CCC#C)CC(=O)OCCCSC1=CC=C(N)C=C1" | 21 | "599D759A643E7E14" |
"4E93A8CDEEAF0E50_99BCC018CE6A7EEC_6031_UN" | "CN(CCC#C)CC(=O)OCC1=NC(=NO1)C2=CC=CO2" | 21 | "599D759A643E7E14" |
"9C38B7CCF22F4FA6_BAAD55BFD1B344C3_6031_UN" | "CN(CCC#C)CC(=O)OCC1CCCN1CCCCN" | 21 | "599D759A643E7E14" |
"EE141B3E2192C3D2_942487CA20B12E61_6031_UN" | "CN(CCC#C)CC(=O)OCCOCCNCCN(C)C" | 21 | "599D759A643E7E14" |
"7B6E3AA456386574_45997BF59F031DBB_6031_UN" | "CN(CCC#C)CC(=O)OCCN[C@H](C)C1=CC=CC=C1" | 21 | "599D759A643E7E14" |
"5B470175D4BD2685_48EADFA6EE6C32BE_6031_UN" | "CN(CCC#C)CC(=O)OCCNCCOCC(F)(F)F" | 21 | "599D759A643E7E14" |
"13DB5DCE3AD43137_192F861ABA56033C_6031_UN" | "CN(CCC#C)CC(=O)OCCCCOC1=CC=CC=C1" | 21 | "599D759A643E7E14" |
"5B999F3EB6982B56_E37E88CC4FD25802_6031_UN" | "CN(CCC#C)CC(=O)OCCOC1=C(C=CC(=C1)Cl)Cl" | 21 | "599D759A643E7E14" |
"197E2135A5060530_CB6F9CF29869E9FF_6031_UN" | "CN(CCC#C)CC(=O)OCCCOC1=NC(=CN=C1)Cl" | 21 | "599D759A643E7E14" |
"A5C39AC360B2B8F7_C6627F93B01DB4B6_6031_UN" | "CN(CCC#C)CC(=O)OCC1=NC=C(C(OC)=O)C=C1" | 21 | "599D759A643E7E14" |
"4EDB106CE8801599_9DA57783F2C6814B_6031_UN" | "CN(CCC#C)CC(=O)OCCCOC1=C(C=CC=C1)Br" | 21 | "599D759A643E7E14" |
"015C244DE292685D_AF01544C6233F686_6031_UN" | "CN(CCC#C)CC(=O)OCCC(NC)C1=CC=CC=C1" | 21 | "599D759A643E7E14" |
"B272B5C973CE5D51_72F5C872F58438E3_6031_UN" | "CN(CCC#C)CC(=O)OCCOC1=CC=C(C=C1)C#N" | 21 | "599D759A643E7E14" |
"27CD07618A8081B8_D82A40C06CE3D829_6031_UN" | "CN(CCC#C)CC(=O)OCC2=NC1=C(C=C(C=N1)Br)[NH]2" | 21 | "599D759A643E7E14" |
"69F27747414577FA_520EDA158F62B235_6031_UN" | "CN(CCC#C)CC(=O)OCC(C(C)C1=CC=CC=C1)N" | 21 | "599D759A643E7E14" |
"8A9B2F5BCA572BC4_43BA8DEB96DE56B7_6031_UN" | "CN(CCC#C)CC(=O)OCC#CC1=CC=CC(=C1)OC" | 21 | "599D759A643E7E14" |
"16DC3FFD75AA1687_83D6DE8004F484B6_6031_UN" | "CN(CCC#C)CC(=O)OCC1CCN(C1)C2CCCC2" | 21 | "599D759A643E7E14" |
"D7576766B4651305_4C91F5EC0F16EC14_6031_UN" | "CN(CCC#C)CC(=O)OCC2=C1C=CC=C[N]1C(=N2)C" | 21 | "599D759A643E7E14" |
"0ABDC3A56DDC98BD_D33AA7C99E7B8436_6031_UN" | "CN(CCC#C)CC(=O)OCC[N]1N=CC2=C1C=CC=C2" | 21 | "599D759A643E7E14" |
"6A3BC762627CD7C2_F6E60352DBFADCB2_6031_UN" | "CN(CCC#C)CC(=O)OCC(C1=C(OC)C=CC=C1)N" | 21 | "599D759A643E7E14" |
"CE322DD6532787C1_D2C77FF4C79668C9_6031_UN" | "CN(CCC#C)CC(=O)OCCOCC[N]1N=C(N)C=C1" | 21 | "599D759A643E7E14" |
"F378AF8D505054BA_98AF17FAD2BC8ADE_6031_UN" | "CN(CCC#C)CC(=O)OCC(N)C1=C(C=CC=C1F)F" | 21 | "599D759A643E7E14" |
"B59F102711524CE9_3B2D6865967B566B_6031_UN" | "CN(CCC#C)CC(=O)OCC1=C(C)C2=C(O1)C=CC=C2" | 21 | "599D759A643E7E14" |
"563E8D2AC51F855F_C8261486C8A7AC40_6031_UN" | "CN(CCC#C)CC(=O)OC[C@@H](C)NCC1=CC=CC=C1" | 21 | "599D759A643E7E14" |
"777E12D1F8AA3115_CA63862B94D838B3_6031_UN" | "CN(CCC#C)CC(=O)OCC1(CC(CC(C)C1)(C)C)N" | 21 | "599D759A643E7E14" |
"F7B9143756B6DA63_46B4B8786994D72E_6031_UN" | "CN(CCC#C)CC(=O)OCCCC1=CC=CC(=C1)OC" | 21 | "599D759A643E7E14" |
"A1D0C07C60869072_3954C1E5F24E29FA_6031_UN" | "CN(CCC#C)CC(=O)OCC(C)COC1=CC=CC=C1" | 21 | "599D759A643E7E14" |
"29849BBFD2C7FF4D_E5BB5E2EF4ECD368_6031_UN" | "CN(CCC#C)CC(=O)OCCN1CC2=C(C1)C=CC=C2" | 21 | "599D759A643E7E14" |
"900230D6F738231A_DDC6277EA9C6E74D_6031_DP" | "CN(CCC#C)CC(=O)OCC1CCCN1C(C)C(=O)O" | 21 | "599D759A643E7E14" |
"6D3FDCB6EC17AD5E_120D97D675ACE772_6031_UN" | "CN(CCC#C)CC(=O)OCC(CC1=CC=CC=C1)C#N" | 21 | "599D759A643E7E14" |
"A59033B6E15E46A4_1537D8996D0E1999_6031_UN" | "CN(CCC#C)CC(=O)OCCCNCC1=CC=NC=C1" | 21 | "599D759A643E7E14" |
"2F2A7C829880E033_FEAE94E1134CF3E1_6031_UN" | "CN(CCC#C)CC(=O)OCC1=C(OC)C=CC=C1OC" | 21 | "599D759A643E7E14" |
"957329D7F6B68540_F86A752095FC94C0_6031_UN" | "CN(CCC#C)CC(=O)OCC1=CC=CC(=C1)CN(C)C" | 21 | "599D759A643E7E14" |
"48146DB296F9DABF_AE76F7DD456F4C42_6031_UN" | "CN(CCC#C)CC(=O)OCC2=C[N]1C=CN=C1C(=C2)Cl" | 21 | "599D759A643E7E14" |
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