product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"CC40BB4C6E8F7A31_7E16F48816CE7234_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC(C)C(C)(F)F" | 21 | "49DD8CBBE8A4AED6" |
"E5E00EACDA22F791_CE467DA7B005EFCD_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2NCC2(C)C" | 21 | "49DD8CBBE8A4AED6" |
"2C140713D6E59D08_272EEF649841DEF4_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCCOCCC" | 21 | "49DD8CBBE8A4AED6" |
"4CFA8E56F974DBA7_918F725C3D7BB78B_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2CCC(F)C2" | 21 | "49DD8CBBE8A4AED6" |
"0FD0D0C7A97CD96F_5625B893C51E7680_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCOCCON" | 21 | "49DD8CBBE8A4AED6" |
"884609CBD813553E_4957F8ADEE60462D_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OC[C@@H]2CCC[C@H]2C" | 21 | "49DD8CBBE8A4AED6" |
"3D9BDE6A707A22B0_E9A43116B1B757F3_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC(OCC)(C)C" | 21 | "49DD8CBBE8A4AED6" |
"20C8715C31E0E98F_3E66C19C114A8520_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=C(C)OC=N2" | 21 | "49DD8CBBE8A4AED6" |
"FA07806A7BD67BB5_144981E27F822CE5_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCC(CC)(C)N" | 21 | "49DD8CBBE8A4AED6" |
"7445DF82A169F892_4DCC3E9EACE78C95_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2(COC2)C#N" | 21 | "49DD8CBBE8A4AED6" |
"83BBAD203D131D77_889FAC168798F934_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OC[C@H]2OCC[C@H]2C" | 21 | "49DD8CBBE8A4AED6" |
"BE4A760D3D342A82_745A31B868BCA70D_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC(C2(C)CC2)N" | 21 | "49DD8CBBE8A4AED6" |
"E174CC9C052A5194_B8888A8B4150D397_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC(CNC)(F)F" | 21 | "49DD8CBBE8A4AED6" |
"C800D8E54D8EA4A2_6019E09DF4F9C0F0_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2CC=CCO2" | 21 | "49DD8CBBE8A4AED6" |
"7FA86FF01CACBA80_45F941BB389094F0_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2NCCOC2" | 21 | "49DD8CBBE8A4AED6" |
"8ED68D7522C43E0C_49A76BE7BB4732A3_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=CC(=CS2)Cl" | 21 | "49DD8CBBE8A4AED6" |
"9AAEA7BBEE29555B_DF9DB70BDDA2C93A_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCOC2COC2" | 21 | "49DD8CBBE8A4AED6" |
"4C132BCABC677A78_5790863764FDE4A1_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OC[C@H]2NC[C@H](C2)F" | 21 | "49DD8CBBE8A4AED6" |
"1E01132DE6DA37E2_6C7469027E8C9808_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCN(C(C)C)C" | 21 | "49DD8CBBE8A4AED6" |
"2208C6B27B425C38_E97185ABFCF27776_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC(F)(F)CC=C" | 21 | "49DD8CBBE8A4AED6" |
"1355342F0FBF2747_6FD0E3480868B4F4_6031_DP" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCC2(CN)CC2" | 21 | "49DD8CBBE8A4AED6" |
"FA9DA2AF03CF655A_9DFBF64353DB9319_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCC2CC2(F)F" | 21 | "49DD8CBBE8A4AED6" |
"B33E1F366CCB4F3D_74894BEEAAF9B107_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OC[C@H]2[C@@H](CNC2)F" | 21 | "49DD8CBBE8A4AED6" |
"722752E8BE08D503_84CEC2049DE52B7C_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2(CCN)CC2" | 21 | "49DD8CBBE8A4AED6" |
"626D78148571660F_EAB22B8C13246283_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2CNC(=O)O2" | 21 | "49DD8CBBE8A4AED6" |
"7726E681DA4D3410_7C64C6FBA67BEA9E_6031_DP" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC(C(C)C)ON" | 21 | "49DD8CBBE8A4AED6" |
"81E10824C2D373A6_016D9FEEC663DAAC_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCN(CC)CC" | 21 | "49DD8CBBE8A4AED6" |
"1E3CA4D9B4D03A31_906C71E24F1C774A_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCNCC(C)C" | 21 | "49DD8CBBE8A4AED6" |
"007315A3DD593950_DAE12F285BA47C75_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2CCCC=C2" | 21 | "49DD8CBBE8A4AED6" |
"366C289397E32C53_AF0D3648CCF2636B_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OC[C@@H]2C[C@H]2CCC" | 21 | "49DD8CBBE8A4AED6" |
"EE3BBA781D6A6A10_432C365F1E8DE8D2_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2CCC=CO2" | 21 | "49DD8CBBE8A4AED6" |
"84703019975B1FA0_B75878F60EE81250_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCC2=CC2(F)F" | 21 | "49DD8CBBE8A4AED6" |
"CBBDBA3369675B1B_54F83CFBCE61A7D8_6031_DP" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC(C(C)C)CN" | 21 | "49DD8CBBE8A4AED6" |
"366EEAA11649EF5D_D2EB83BC8F360AFE_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=C(C)SC=N2" | 21 | "49DD8CBBE8A4AED6" |
"B9E55B5097812480_11BB3D27F822AA1B_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OC2=CC(NN=C2)=O" | 21 | "49DD8CBBE8A4AED6" |
"20EEF40A1E282F96_92E1E16FF622F78A_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OC[C@@H]2OCCNC2" | 21 | "49DD8CBBE8A4AED6" |
"F34CDA15AD067C2F_8E7E3498A4EF4AD0_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2(CC(C)C2)C" | 21 | "49DD8CBBE8A4AED6" |
"A6BD9FE7495271EB_64CA2D423D0C71F5_6031_DP" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=CNCCO2" | 21 | "49DD8CBBE8A4AED6" |
"6A8D1A271B9BA6DB_24585FEE5C9A2F89_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OC[C@H](COC)OC" | 21 | "49DD8CBBE8A4AED6" |
"C400430A35259B7C_A168EAD9A34D8AD8_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=CCOCC2" | 21 | "49DD8CBBE8A4AED6" |
"EC121229D1D4548B_059333750219A27C_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2COC(C)O2" | 21 | "49DD8CBBE8A4AED6" |
"B5A245F53019511C_8BD52E77B89ACE69_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=CN=C(N)O2" | 21 | "49DD8CBBE8A4AED6" |
"71A24E6066EBC8C1_FFC24B59C1F45643_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC[N]2C=CN=N2" | 21 | "49DD8CBBE8A4AED6" |
"1EF89552247E2CDB_80CEBABF11F87615_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCC[S](=O)(=O)Cl" | 21 | "49DD8CBBE8A4AED6" |
"B1881A479AC4A1FA_868CED90B81C7F77_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC(C)C(F)(F)F" | 21 | "49DD8CBBE8A4AED6" |
"DAD25DC078C906BF_7A3460E2D2301CC8_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OC[C@@H](COC)OC" | 21 | "49DD8CBBE8A4AED6" |
"16BFD86C23031C4C_5C95C2D9E5D1F54D_6031_DP" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=CNCCC2" | 21 | "49DD8CBBE8A4AED6" |
"A369B057515CC40F_6DD46E2222D80E75_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=CC(=CO2)C" | 21 | "49DD8CBBE8A4AED6" |
"A804BC5EC5589068_31A81FA23FAA764C_6031_DP" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCC2CC(N)C2" | 21 | "49DD8CBBE8A4AED6" |
"7D62B23F3E7AFCAE_577DDC94F271670F_6031_DP" | "CC(C)C(SC1=CC=CC=C1)C(=O)OC[C@@H]2COCCN2" | 21 | "49DD8CBBE8A4AED6" |
"2D62C60985BE14B1_712EAA39E0097BDA_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC(C)(N)CCF" | 21 | "49DD8CBBE8A4AED6" |
"0DD7CE177374812D_A0B74E4A018294F7_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCN2CCC=N2" | 21 | "49DD8CBBE8A4AED6" |
"A89F79AE8B9575A4_B97C6519810E8EF0_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC#CC(C)(C)C" | 21 | "49DD8CBBE8A4AED6" |
"B3B6AD227F20E175_377176B248F8D217_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=NN=C(N)O2" | 21 | "49DD8CBBE8A4AED6" |
"62C14C71A0FF2788_7FF18665D26CB213_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCCC(C)(F)F" | 21 | "49DD8CBBE8A4AED6" |
"30F44E6D921988C1_116488C3B7467BEE_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=COC(=N2)N" | 21 | "49DD8CBBE8A4AED6" |
"CF43B6EBF2CD1926_3D16B46D362CD651_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=CSC(=N2)F" | 21 | "49DD8CBBE8A4AED6" |
"F344D44963D3F0D0_089ED29E0512821E_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=C(C)N=NS2" | 21 | "49DD8CBBE8A4AED6" |
"663582BEDA8CC8AE_2CFFCC887651C32E_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC(F)C(F)(F)F" | 21 | "49DD8CBBE8A4AED6" |
"9EA8BEFB1F57E167_99D9115A328865B3_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC=CCC(C)C" | 21 | "49DD8CBBE8A4AED6" |
"76C11F4590FA3151_A87958577358C217_6031_DP" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCCC(CC)N" | 21 | "49DD8CBBE8A4AED6" |
"08F50868920D71EE_32FABFB5C312FC14_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OC[C@@H]2[C@@H](C)C2(F)F" | 21 | "49DD8CBBE8A4AED6" |
"220EE1CC01821F3A_D111E8AEAEAF34C5_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2(CF)CCC2" | 21 | "49DD8CBBE8A4AED6" |
"818A5A60EC93DAA3_8B678AA8FDA0CA79_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=NC(=CS2)Br" | 21 | "49DD8CBBE8A4AED6" |
"7088B54D0B29177C_EE79C5D2F46F0CBF_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=CSC(=C2)Cl" | 21 | "49DD8CBBE8A4AED6" |
"BFDF0ADB3F134589_BE3D1727B6E13DF3_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCC(C(C)C)=C" | 21 | "49DD8CBBE8A4AED6" |
"E9214198CB9D4CD2_BD669BBA3ABCE6EC_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC[S](=O)(=O)C=C" | 21 | "49DD8CBBE8A4AED6" |
"EF7BBB9C00E230A0_D9B0A9A5014D93E0_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2(N)CCSC2" | 21 | "49DD8CBBE8A4AED6" |
"1FC4DCDA6EF349EE_9A9AD4BC528B431D_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2CC(C)(F)C2" | 21 | "49DD8CBBE8A4AED6" |
"C32111A5864D24F5_CB8FA43B82C3802B_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OC[C@H]2COC(=O)N2" | 21 | "49DD8CBBE8A4AED6" |
"19B5476773F361C2_66607BC8378E8EBB_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCC2(CC2)C#N" | 21 | "49DD8CBBE8A4AED6" |
"F2693CAED8B167F3_30C7C76281275955_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=CC(=CO2)Cl" | 21 | "49DD8CBBE8A4AED6" |
"769B7CC24AD18A92_9D597745939CAADD_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OC[C@@H]2COC(=O)N2" | 21 | "49DD8CBBE8A4AED6" |
"410FF16D62E628C3_0EC4FFB4DFBB839F_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC23CC(N)(C2)C3" | 21 | "49DD8CBBE8A4AED6" |
"510C4903FFDE6F9E_761CDFBA64AEC6B4_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=CSN=C2C" | 21 | "49DD8CBBE8A4AED6" |
"76C11F4590FA3151_928FB2A6E578F963_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCCC(CC)N" | 21 | "49DD8CBBE8A4AED6" |
"37408F62EE22160B_4BB7F3CA71F4D00C_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=CN=C[N]2C" | 21 | "49DD8CBBE8A4AED6" |
"CB81C3246CF6B33C_0672644B2BEB3678_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2CCNCC2" | 21 | "49DD8CBBE8A4AED6" |
"79834BFCB6AB8F11_30A76CD0CE22653D_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OC2=COC=CC2=S" | 21 | "49DD8CBBE8A4AED6" |
"4950F2C61D8A0270_1EAA1718937028D3_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2(C)CC=CC2" | 21 | "49DD8CBBE8A4AED6" |
"90D8B57F4AF9B110_8EB81BAFC79B6FE8_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2(CN(C)C2)C" | 21 | "49DD8CBBE8A4AED6" |
"959209586E0FC1BE_263F08612DAB25DA_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2CC(C)NC2" | 21 | "49DD8CBBE8A4AED6" |
"D1BE51A4D55E714F_B19CF11E9BF81246_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC(C)O[N](=O)=O" | 21 | "49DD8CBBE8A4AED6" |
"C62EEF6131201A3A_CB51EC97B5C13008_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OC[C@H]2CNC(=O)N2" | 21 | "49DD8CBBE8A4AED6" |
"46A64CF99392A61C_60D851BC2636F09E_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2(C)CCC=C2" | 21 | "49DD8CBBE8A4AED6" |
"9B319CD27BDA25AA_B08A81F518984EB7_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OC[C@@H]2CNC(=O)N2" | 21 | "49DD8CBBE8A4AED6" |
"0275738AF44CD565_D1CDAE9C7FD49E20_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCC(C)C(F)F" | 21 | "49DD8CBBE8A4AED6" |
"55A9F09057A44FC4_4A463DD281427D43_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2(OC)CNC2" | 21 | "49DD8CBBE8A4AED6" |
"F40A2414877AA49C_3FE3BB6277FEE377_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2(CCC2)C=C" | 21 | "49DD8CBBE8A4AED6" |
"6FF4573A2BB2369C_E105B61B6C0A5289_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2OCC2(C)C" | 21 | "49DD8CBBE8A4AED6" |
"DF3A85A1C558BB48_7663E5B3CD64D3CC_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCCC2CCC2" | 21 | "49DD8CBBE8A4AED6" |
"7F5EB586558BFC2B_EF576E742F8B01B1_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=NOC=C2C" | 21 | "49DD8CBBE8A4AED6" |
"56F7D0154A4C66D9_8F60A5999DBD0D1B_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2C3CCCC23" | 21 | "49DD8CBBE8A4AED6" |
"F4F2BF85AD47B602_BE8C7338C7B81602_6031_DP" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2(CN)COC2" | 21 | "49DD8CBBE8A4AED6" |
"CF5A50F395B4554B_813E238C1843EB53_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCCCNCC" | 21 | "49DD8CBBE8A4AED6" |
"C2D8AFCDACA4BEE5_AE1CFA1826EF5809_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2CC[S]2(=O)=O" | 21 | "49DD8CBBE8A4AED6" |
"CD96730639591AE1_5750535C0AEB6764_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=C[NH]C(=N2)Cl" | 21 | "49DD8CBBE8A4AED6" |
"23CB3D3FA3C8FCD6_6C1C21AED8AB43B9_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=NN=C(Br)S2" | 21 | "49DD8CBBE8A4AED6" |
"A2D8AFB43F559D95_E0C46AF0B5B8EDA0_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCN(C)C(=O)C" | 21 | "49DD8CBBE8A4AED6" |
"D974EC06D70BFBE1_6FF21C015B1D2529_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2CC(=O)CO2" | 21 | "49DD8CBBE8A4AED6" |
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