product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"E96EA37835C8A0D9_AD371FDA042DA234_6031_UN" | "COCCNCCC(=O)OCC1CCC(CCCC)CC1" | 21 | "0BBE87B2D07111D9" |
"11D3A9B77DAC4EA2_758D0C3091EA3EB6_6031_UN" | "COCCNCCC(=O)OCC1=C[NH]C2=C1C=C(C=C2)Br" | 21 | "0BBE87B2D07111D9" |
"9BD653027BDB2BDD_B59281E7613A82FA_6031_UN" | "COCCNCCC(=O)OCC2=NC1=C(C=CC(=C1)C)[NH]2" | 21 | "0BBE87B2D07111D9" |
"F72A8FE1E0E0CBE6_F6AA1BB9872F3851_6031_UN" | "COCCNCCC(=O)OCCCNCCCCCCC" | 21 | "0BBE87B2D07111D9" |
"5E1160EE4CDCDE2D_9363EBC6653728BE_6031_UN" | "COCCNCCC(=O)OCC1=NC2=C([N]1C)C=CC=C2" | 21 | "0BBE87B2D07111D9" |
"0115E7369E5E9DF7_87D1551C6399C347_6031_UN" | "COCCNCCC(=O)OCC1=CC=C(OC(C)C)C=C1" | 21 | "0BBE87B2D07111D9" |
"29A6F35934A1A30A_86ACBEA2974E744B_6031_UN" | "COCCNCCC(=O)OCCN(C)C1=CN=C(C=C1)N" | 21 | "0BBE87B2D07111D9" |
"A2240F8CBA7BAD93_19205342EEE610F0_6031_UN" | "COCCNCCC(=O)OCC1=C(CN(C)C)C=CC=C1" | 21 | "0BBE87B2D07111D9" |
"70A0315F2E523913_6144271517B33066_6031_UN" | "COCCNCCC(=O)OCC1(N)CCC2=C1C=CC=C2" | 21 | "0BBE87B2D07111D9" |
"F7E09078C1FB98B5_54678BC6F8CD45FA_6031_UN" | "COCCNCCC(=O)OCCOC1=C(N)C=CC(=C1)F" | 21 | "0BBE87B2D07111D9" |
"759BDD1577D766E7_AF3CC0CA9D6E44F0_6031_UN" | "COCCNCCC(=O)OCCNCC1=C(C=CC=C1)Br" | 21 | "0BBE87B2D07111D9" |
"A0659984423B3B68_2DEBD51A321CFABC_6031_UN" | "COCCNCCC(=O)OCCCOC1=C(C=CC=C1)Cl" | 21 | "0BBE87B2D07111D9" |
"6A553C0D3884BFA2_D8A83B2215AA43BA_6031_UN" | "COCCNCCC(=O)OCC1=CC=C(OCCC)C=C1" | 21 | "0BBE87B2D07111D9" |
"C2DF717891116759_84B3A6E01B2128AD_6031_UN" | "COCCNCCC(=O)OCC(N)C1=C(C=CC(=C1)F)F" | 21 | "0BBE87B2D07111D9" |
"BE2A18A39344BE37_ED3B745195090364_6031_UN" | "COCCNCCC(=O)OCC1=C[NH]C2=CC=CC(=C12)C" | 21 | "0BBE87B2D07111D9" |
"D4BC5E1C4A580BA8_0A1668DD6E0609D0_6031_UN" | "COCCNCCC(=O)OCCOC1=CC=C(CN)C=C1" | 21 | "0BBE87B2D07111D9" |
"8F9C6CC45E2D32BE_DB0D00191C179A48_6031_UN" | "COCCNCCC(=O)OCC1=NC=C[N]1CC(F)(F)F" | 21 | "0BBE87B2D07111D9" |
"3F2B27958F74290B_A451D1BC89F89842_6031_UN" | "COCCNCCC(=O)OCC1=CC=CC(=C1)C(OC)=O" | 21 | "0BBE87B2D07111D9" |
"9FEF1CC6965CDD2B_294668F0F2F177A3_6031_UN" | "COCCNCCC(=O)OCC1=CC(=C(N(C)C)C=C1)F" | 21 | "0BBE87B2D07111D9" |
"4E87B3D6399A66D1_E2F8592F4FDE3313_6031_UN" | "COCCNCCC(=O)OCC(CC)NC1=CC=CC=C1" | 21 | "0BBE87B2D07111D9" |
"349069450D561C47_73B99550C413FD6F_6031_UN" | "COCCNCCC(=O)OCCOC1=C(C)C=CC=C1C" | 21 | "0BBE87B2D07111D9" |
"155608E5057C9D03_B67AB8B657DE9680_6031_UN" | "COCCNCCC(=O)OCCCN(C)C1=CC=CC=C1" | 21 | "0BBE87B2D07111D9" |
"8E21583EBF070770_D5886DF507F5AD76_6031_UN" | "COCCNCCC(=O)OCC1=C(N(C)C)C=CC=C1Cl" | 21 | "0BBE87B2D07111D9" |
"E01688260B7AF87D_E236F6DD482E8E4E_6031_UN" | "COCCNCCC(=O)OCC(CC)(N)C1=CC=CC=C1" | 21 | "0BBE87B2D07111D9" |
"3E8AD959CF996027_19F3027111DFF34B_6031_UN" | "COCCNCCC(=O)OCCCSC1=CC=C(N)C=C1" | 21 | "0BBE87B2D07111D9" |
"E81D83FF17A7CD85_CB9F32307A251121_6031_UN" | "COCCNCCC(=O)OCC1=NC(=NO1)C2=CC=CO2" | 21 | "0BBE87B2D07111D9" |
"C408E3B6D3DAA5AB_E88EA79765FC2B0E_6031_UN" | "COCCNCCC(=O)OCC1CCCN1CCCCN" | 21 | "0BBE87B2D07111D9" |
"BAE80D2A5B247FA3_C60775E294FE41AC_6031_UN" | "COCCNCCC(=O)OCCOCCNCCN(C)C" | 21 | "0BBE87B2D07111D9" |
"79625C6CA94F7361_17BA89DD2B4C7276_6031_UN" | "COCCNCCC(=O)OCCN[C@H](C)C1=CC=CC=C1" | 21 | "0BBE87B2D07111D9" |
"5B16FCCBE8519AA5_1AC92D8E5A235D73_6031_UN" | "COCCNCCC(=O)OCCNCCOCC(F)(F)F" | 21 | "0BBE87B2D07111D9" |
"64F2A7D6FE608C13_4B0C74320E196CF1_6031_UN" | "COCCNCCC(=O)OCCCCOC1=CC=CC=C1" | 21 | "0BBE87B2D07111D9" |
"54DF3C03CC8318F6_B15D7AE4FB9D37CF_6031_UN" | "COCCNCCC(=O)OCCOC1=C(C=CC(=C1)Cl)Cl" | 21 | "0BBE87B2D07111D9" |
"E029C9A6ED1BEA09_994C6EDA2C268632_6031_UN" | "COCCNCCC(=O)OCCCOC1=NC(=CN=C1)Cl" | 21 | "0BBE87B2D07111D9" |
"EC9253CBA0F0EDDC_94418DBB0452DB7B_6031_UN" | "COCCNCCC(=O)OCC1=NC=C(C(OC)=O)C=C1" | 21 | "0BBE87B2D07111D9" |
"5E4791F5A93AA517_CF8685AB4689EE86_6031_UN" | "COCCNCCC(=O)OCCCOC1=C(C=CC=C1)Br" | 21 | "0BBE87B2D07111D9" |
"7D79024419FF4557_FD22A664D67C994B_6031_UN" | "COCCNCCC(=O)OCCC(NC)C1=CC=CC=C1" | 21 | "0BBE87B2D07111D9" |
"26B93FF5D01A5E8C_20D63A5A41CB572E_6031_UN" | "COCCNCCC(=O)OCCOC1=CC=C(C=C1)C#N" | 21 | "0BBE87B2D07111D9" |
"60F72E7B51ABDD9B_8A09B2E8D8ACB7E4_6031_UN" | "COCCNCCC(=O)OCC2=NC1=C(C=C(C=N1)Br)[NH]2" | 21 | "0BBE87B2D07111D9" |
"46E1CBBC24B8A98B_002D283D3B2DDDF8_6031_UN" | "COCCNCCC(=O)OCC(C(C)C1=CC=CC=C1)N" | 21 | "0BBE87B2D07111D9" |
"05F8F1A959B48C5A_11997FC32291397A_6031_UN" | "COCCNCCC(=O)OCC#CC1=CC=CC(=C1)OC" | 21 | "0BBE87B2D07111D9" |
"8F69EF9F2AB495B9_D1F52CA8B0BBEB7B_6031_UN" | "COCCNCCC(=O)OCC1CCN(C1)C2CCCC2" | 21 | "0BBE87B2D07111D9" |
"4B1E5F0E69B4D415_1EB207C4BB5983D9_6031_UN" | "COCCNCCC(=O)OCC2=C1C=CC=C[N]1C(=N2)C" | 21 | "0BBE87B2D07111D9" |
"51BF132F5EEC40BB_811955E12A34EBFB_6031_UN" | "COCCNCCC(=O)OCC[N]1N=CC2=C1C=CC=C2" | 21 | "0BBE87B2D07111D9" |
"EAB699D497EC2209_A4C5F17A6FB5B37F_6031_UN" | "COCCNCCC(=O)OCC(C1=C(OC)C=CC=C1)N" | 21 | "0BBE87B2D07111D9" |
"55326215131D1876_80E48DDC73D90704_6031_UN" | "COCCNCCC(=O)OCCOCC[N]1N=C(N)C=C1" | 21 | "0BBE87B2D07111D9" |
"AB8EC3160E1325F8_CA8CE5D266F3E513_6031_UN" | "COCCNCCC(=O)OCC(N)C1=C(C=CC=C1F)F" | 21 | "0BBE87B2D07111D9" |
"0B3AE071FA8C4BCA_690E9A4D223439A6_6031_UN" | "COCCNCCC(=O)OCC1=C(C)C2=C(O1)C=CC=C2" | 21 | "0BBE87B2D07111D9" |
"1C0F52F98BF0CCC9_9A05E6AE7CE8C38D_6031_UN" | "COCCNCCC(=O)OC[C@@H](C)NCC1=CC=CC=C1" | 21 | "0BBE87B2D07111D9" |
"A2B09942F334CEA0_984074032097577E_6031_UN" | "COCCNCCC(=O)OCC1(CC(CC(C)C1)(C)C)N" | 21 | "0BBE87B2D07111D9" |
"FE801C0456E7247C_14974A50DDDBB8E3_6031_UN" | "COCCNCCC(=O)OCCCC1=CC=CC(=C1)OC" | 21 | "0BBE87B2D07111D9" |
"CA4F42826E08F773_6B7733CD46014637_6031_UN" | "COCCNCCC(=O)OCC(C)COC1=CC=CC=C1" | 21 | "0BBE87B2D07111D9" |
"C439F4E930C40BE3_B798AC0640A3BCA5_6031_UN" | "COCCNCCC(=O)OCCN1CC2=C(C1)C=CC=C2" | 21 | "0BBE87B2D07111D9" |
"4EE1C1311ECBD0AA_8FE5D5561D898880_6031_DP" | "COCCNCCC(=O)OCC1CCCN1C(C)C(=O)O" | 21 | "0BBE87B2D07111D9" |
"9B3312BAAD0BEB33_402E65FEC1E388BF_6031_UN" | "COCCNCCC(=O)OCC(CC1=CC=CC=C1)C#N" | 21 | "0BBE87B2D07111D9" |
"12DD43F3BF44D914_47142AB1D9417654_6031_UN" | "COCCNCCC(=O)OCCCNCC1=CC=NC=C1" | 21 | "0BBE87B2D07111D9" |
"A4239830213EE1A9_AC8D66C9A7039C2C_6031_UN" | "COCCNCCC(=O)OCC1=C(OC)C=CC=C1OC" | 21 | "0BBE87B2D07111D9" |
"EC61393DE496A36B_AA49870821B3FB0D_6031_UN" | "COCCNCCC(=O)OCC1=CC=CC(=C1)CN(C)C" | 21 | "0BBE87B2D07111D9" |
"F5ACAC73F4FC6AE9_FC5505F5F120238F_6031_UN" | "COCCNCCC(=O)OCC2=C[N]1C=CN=C1C(=C2)Cl" | 21 | "0BBE87B2D07111D9" |
"AB7ECEFA6A299764_2378D6ECC6D31AC7_6031_UN" | "COCCNCCC(=O)OCC1=CSC(=N1)C(OCC)=O" | 21 | "0BBE87B2D07111D9" |
"22E40E717F5187A3_CE7E2CFC6324EC00_6031_UN" | "COCCNCCC(=O)OCC2=C(C=C1OCOC1=C2)Br" | 21 | "0BBE87B2D07111D9" |
"C43DD9568544F36D_12C1708EC4AB9C01_6031_UN" | "COCCNCCC(=O)OCC2CSC1=C(C=CC=C1)O2" | 21 | "0BBE87B2D07111D9" |
"9E00D185048752B6_88FCC8E198E94880_6031_UN" | "COCCNCCC(=O)OCC2=NC1=C(C=C(C=C1)F)O2" | 21 | "0BBE87B2D07111D9" |
"32BD1F4AD9AD1B64_3C65AC110E31A877_6031_UN" | "COCCNCCC(=O)OCC1=C(C=C(C=C1)B(O)O)Cl" | 21 | "0BBE87B2D07111D9" |
"A2C3FB5DE0E2B6EA_EC848781A31EA90B_6031_UN" | "COCCNCCC(=O)OCC2=NC1=C(C=CC(=C1)N)O2" | 21 | "0BBE87B2D07111D9" |
"008C83E08078092E_097A3BDF33CB8AEE_6031_UN" | "COCCNCCC(=O)OCCCCC1=CC(=CC=C1)Br" | 21 | "0BBE87B2D07111D9" |
"7576C9E2DD4E4FF8_23BF06FFC253E1C8_6031_UN" | "COCCNCCC(=O)OCC2CCC1=NN=C(C)[N]1C2" | 21 | "0BBE87B2D07111D9" |
"45DD44A3243365C6_7EA551E33D407C8F_6031_UN" | "COCCNCCC(=O)OCCN(C(CCCC)=O)CC" | 21 | "0BBE87B2D07111D9" |
"2C23147D18967822_40816444BAE0F3CA_6031_UN" | "COCCNCCC(=O)OCCCNCC1=CC=CC=C1" | 21 | "0BBE87B2D07111D9" |
"4F06FC95EF7E2C09_8851ED1D8E699AFD_6031_UN" | "COCCNCCC(=O)OCCCNCC1=CN=CC=C1" | 21 | "0BBE87B2D07111D9" |
"2D17D789D34E0B59_02D352125AF58C83_6031_UN" | "COCCNCCC(=O)OCC2=CC1=C(C)C=CC=C1[NH]2" | 21 | "0BBE87B2D07111D9" |
"4ECA1E95A56562EC_A7625BF4083AEAA5_6031_UN" | "COCCNCCC(=O)OCCSCC1=CC(=NC=C1)N" | 21 | "0BBE87B2D07111D9" |
"2DF98B7BC37AC116_9E30CDB43D401D3E_6031_UN" | "COCCNCCC(=O)OCC1=CC=C(C=C1)OC(F)F" | 21 | "0BBE87B2D07111D9" |
"A2BBE6C8CA9C99E9_173FA4A5F3C65232_6031_UN" | "COCCNCCC(=O)OCCCCCCCCCCC" | 21 | "0BBE87B2D07111D9" |
"E7CC5D6E25263A52_6AEFFAA49B8FE54E_6031_UN" | "COCCNCCC(=O)OCC2=CC(=C1OCOC1=C2)Br" | 21 | "0BBE87B2D07111D9" |
"5CD187AADEFCC666_415AFA6B39AEDCF1_6031_UN" | "COCCNCCC(=O)OCC1=NC(=NO1)C2=CSC=C2" | 21 | "0BBE87B2D07111D9" |
"647E769666631A8A_7C18BFD51DB6DE76_6031_UN" | "COCCNCCC(=O)OCCNCCC1=CC=CC=C1" | 21 | "0BBE87B2D07111D9" |
"3F956DA3FBE9F72C_727E40E9F9A6C9D1_6031_UN" | "COCCNCCC(=O)OCCC(N)C1=CC=C(C=C1)F" | 21 | "0BBE87B2D07111D9" |
"7DC0568A2C200B16_BF7410BFBC421007_6031_UN" | "COCCNCCC(=O)OCC1CCCC2=C1C=CC=C2" | 21 | "0BBE87B2D07111D9" |
"913C20FD26091A13_DE242050A93EE1A5_6031_UN" | "COCCNCCC(=O)OCC1=CN=C(O1)C2=CC=CO2" | 21 | "0BBE87B2D07111D9" |
"7E9A6195B4956E68_3A4BEA82F57DC1F0_6031_UN" | "COCCNCCC(=O)OCCN1CCC(CNC)CC1" | 21 | "0BBE87B2D07111D9" |
"007DBBA16C4F2B92_ABA2F218AD9F6471_6031_UN" | "COCCNCCC(=O)OCC2CC1=C(C=CC(=C1)Br)O2" | 21 | "0BBE87B2D07111D9" |
"666CB762C5ABDB0F_02ECFEC73BD588F2_6031_UN" | "COCCNCCC(=O)OCC1=NC2=C(C=C1)C=CC=C2" | 21 | "0BBE87B2D07111D9" |
"A1419CE7B98CFA0D_3BEE1B0AFB881ED2_6031_UN" | "COCCNCCC(=O)OCC1=CC=C(CN(C)C)C=C1" | 21 | "0BBE87B2D07111D9" |
"105197A92C31DD1F_1E20C0779636D67F_6031_UN" | "COCCNCCC(=O)OCC1=CC=C(C=C1)SC(F)F" | 21 | "0BBE87B2D07111D9" |
"26FD6D9B92A136A8_B1FC4EA72026EFA6_6031_UN" | "COCCNCCC(=O)OCC2CNC1=C(C=CC=C1)C2" | 21 | "0BBE87B2D07111D9" |
"AC52CDAE1F96F803_49FAE2B8C986D71E_6031_UN" | "COCCNCCC(=O)OCC(CCC)N1CCNCC1" | 21 | "0BBE87B2D07111D9" |
"399E53CCDC809FFC_92E6AB715C89F40C_6031_UN" | "COCCNCCC(=O)OCCCOC1=CC=C(C=C1)Br" | 21 | "0BBE87B2D07111D9" |
"162AB66A7A04590F_9255DE56B515CB13_6031_UN" | "COCCNCCC(=O)OCC2=CC1=C(C=CC=C1Cl)[NH]2" | 21 | "0BBE87B2D07111D9" |
"70011968D79E35FB_01184363980CC490_6031_DP" | "COCCNCCC(=O)OCC1CCCN1C(C(O)=O)=O" | 21 | "0BBE87B2D07111D9" |
"45A5522E21E1B6F2_E4DFE9FE35413D32_6031_UN" | "COCCNCCC(=O)OCCCOC1=CC(=CC=C1)Br" | 21 | "0BBE87B2D07111D9" |
"249E04C396A55EAA_359415613C33A8C1_6031_UN" | "COCCNCCC(=O)OCC1OC2=C(NC1)C=CC=C2" | 21 | "0BBE87B2D07111D9" |
"D043A9772435E9B9_07A4EBCC699C0FF9_6031_UN" | "COCCNCCC(=O)OCCOC1=C(CN)C=CC=C1" | 21 | "0BBE87B2D07111D9" |
"58E7A9034EABB2F3_740E525BF22584DF_6031_UN" | "COCCNCCC(=O)OCC(C1=CC=C(OC)C=C1)C" | 21 | "0BBE87B2D07111D9" |
"D8AC63F6CFF764BC_62F7B9A620576D3F_6031_UN" | "COCCNCCC(=O)OCC1=CC=C(C(CC)C)C=C1" | 21 | "0BBE87B2D07111D9" |
"551940F9E02E3DB9_0538FE4C27581CE0_6031_UN" | "COCCNCCC(=O)OCC1=CC=C(C=C1)OCC#N" | 21 | "0BBE87B2D07111D9" |
"6AD7368366FF86F3_1470386A968888FD_6031_UN" | "COCCNCCC(=O)OCC(NC)C1=CC(=CC=C1)Br" | 21 | "0BBE87B2D07111D9" |
"5329951A7751E9E6_BCB7FA9115DB7507_6031_UN" | "COCCNCCC(=O)OCCOC(=O)C1=CC=CC=C1" | 21 | "0BBE87B2D07111D9" |
"19390C20E8E84D5E_F16F1C3D5F7A20EE_6031_UN" | "COCCNCCC(=O)OCC1=CC(=C(C=C1)[N](=O)=O)Cl" | 21 | "0BBE87B2D07111D9" |
"5794C9B1D303A097_63B53B4383593897_6031_UN" | "COCCNCCC(=O)OCC(C1=CC=C(CC)C=C1)N" | 21 | "0BBE87B2D07111D9" |
"9E9FE9AC5EB45B3A_DAEB74F91400F16D_6031_UN" | "COCCNCCC(=O)OCC(C)(CN)CC1=CC=CS1" | 21 | "0BBE87B2D07111D9" |
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