product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"893F1957561F3629_80BB22DC864BDBC5_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC[C@@H](N)C2CC2" | 21 | "49DD8CBBE8A4AED6" |
"9AE3A5319342A0A3_BD8A727B6DF92BC1_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC(F)(F)C2CC2" | 21 | "49DD8CBBE8A4AED6" |
"75F9AB4F71983BD9_C167A62BC8670F84_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=N[N](C)N=N2" | 21 | "49DD8CBBE8A4AED6" |
"F01E82B87CA87B66_BD933C4DA8B7FB95_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OC[C@H]2NC[C@H](C2)Cl" | 21 | "49DD8CBBE8A4AED6" |
"CC695576128CDC2C_0640510575050365_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC(C)(N)C(F)F" | 21 | "49DD8CBBE8A4AED6" |
"33012BB440660E33_55EACE558E87EE29_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCC[S](C)(=N)=O" | 21 | "49DD8CBBE8A4AED6" |
"480498A7324509F5_8252879A64AE3ECA_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=CN=C(Br)[NH]2" | 21 | "49DD8CBBE8A4AED6" |
"1FD34580CADF1DF1_CEBBCDB1204A8144_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCC(OC)CN" | 21 | "49DD8CBBE8A4AED6" |
"E23B1323A0E01049_9EE264355E2EA992_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCC(C)N(C)C" | 21 | "49DD8CBBE8A4AED6" |
"EDCC8E1AF779FE3A_48DB9A70E95E1A72_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC[C@H]2CNCC2" | 21 | "49DD8CBBE8A4AED6" |
"F34F01D99ED6AD6B_57E5944B0B8315CE_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCN[C@@H]2C[C@H]2C" | 21 | "49DD8CBBE8A4AED6" |
"B5EBD99EDD3B87B5_5C68A0BD8BD04C29_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=NN=CC=C2" | 21 | "49DD8CBBE8A4AED6" |
"7D19DA18F6016B48_E805FC1D33C448F2_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC(C(C)(C)F)N" | 21 | "49DD8CBBE8A4AED6" |
"3B615BB3DE9F9210_8AB1F94B4A936961_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=CCNCC2" | 21 | "49DD8CBBE8A4AED6" |
"8431C5C127D61565_30339621FC19786F_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2(N)CC=CC2" | 21 | "49DD8CBBE8A4AED6" |
"120B5A47F9DE458D_6A7CC9696598FBA8_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=NSC=C2Br" | 21 | "49DD8CBBE8A4AED6" |
"52BBD379AAB8336E_EB1E78E5CA143359_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2OCCCO2" | 21 | "49DD8CBBE8A4AED6" |
"4B3494E6A41AEE60_DCD421CBD22CA06C_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2(C)CC(=O)C2" | 21 | "49DD8CBBE8A4AED6" |
"3FAAD4C4A46735DF_DF665556DAF379FC_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=NOC(C)C2" | 21 | "49DD8CBBE8A4AED6" |
"11EA714C32130BA9_31F006A02D53587A_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2(CC(C)C2)N" | 21 | "49DD8CBBE8A4AED6" |
"79AAA7AE5ABC6D31_1A800E4A63461938_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC23CC(C2)OC3" | 21 | "49DD8CBBE8A4AED6" |
"3A2986B04720F768_12659303138F4BBC_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCN(C)CCF" | 21 | "49DD8CBBE8A4AED6" |
"EDF3C3DCD6D20A2B_9592FFA58962A2C2_6031_DP" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCCCCCN" | 21 | "49DD8CBBE8A4AED6" |
"719C1428627DC84F_F8EF839BFFEE3094_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OC[C@H]([C@H](OC)C)N" | 21 | "49DD8CBBE8A4AED6" |
"1B4DD23C3692705C_DF6B4CC9D95C0EF3_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCOC(F)(F)F" | 21 | "49DD8CBBE8A4AED6" |
"5A38602604A9D7C4_8CAF531D90F36391_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCC[C@H]2C[C@H]2C" | 21 | "49DD8CBBE8A4AED6" |
"4422110D1F31933A_9E07A2083355B414_6031_DP" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2[C@@H]3CNC[C@H]23" | 21 | "49DD8CBBE8A4AED6" |
"F72B4521A0A36283_C13F51F1B2881355_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC23CC(C2)NC3" | 21 | "49DD8CBBE8A4AED6" |
"B2EA7362FD10D9F3_3615554E40F5F832_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC(C)NC2CC2" | 21 | "49DD8CBBE8A4AED6" |
"2A705DD2F12F4207_81B9780133DDBE00_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2NCC=CC2" | 21 | "49DD8CBBE8A4AED6" |
"4A54F71289FF80D7_46D33C136C5D8B36_6031_DP" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2(CNC2)C#N" | 21 | "49DD8CBBE8A4AED6" |
"C1CDB3C6C7963BB3_53BBBD8B64360F20_6031_DP" | "CC(C)C(SC1=CC=CC=C1)C(=O)OC[C@@H]2C[C@H](N)C=C2" | 21 | "49DD8CBBE8A4AED6" |
"B19656ED942F4B5B_7FB44BEF5504E744_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCCC=C(C)C" | 21 | "49DD8CBBE8A4AED6" |
"24736CB9D6C971B9_3D90E5D5A94579D5_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC(C(C)=C)(F)F" | 21 | "49DD8CBBE8A4AED6" |
"110B1B005810A180_787661DBE8CAB64F_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OC[C@]2(C)C[C@H](C2)N" | 21 | "49DD8CBBE8A4AED6" |
"910CC4A8AAD61044_E1C7974E525C7342_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC=CC(OC)=O" | 21 | "49DD8CBBE8A4AED6" |
"89D3FA24F1B9BFC7_34632607BD62C388_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=CC(=NO2)Br" | 21 | "49DD8CBBE8A4AED6" |
"5343D2CB6072FE29_A62C50367BBFBF6C_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=CSC=C2Cl" | 21 | "49DD8CBBE8A4AED6" |
"F94F3DC3797F7AB0_D0AEDE6536B6CC39_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCNCCCN" | 21 | "49DD8CBBE8A4AED6" |
"B8349C12C019AE01_DA76711FFDFE0463_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC(CC)C(C)C" | 21 | "49DD8CBBE8A4AED6" |
"51E4C4B5989FCF16_1AB11D61B8EA2144_6031_DP" | "CC(C)C(SC1=CC=CC=C1)C(=O)OC[C@H]2CCCNC2" | 21 | "49DD8CBBE8A4AED6" |
"541453F886A8C4E4_F51F919F3A95EED7_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=CC(=O)OC2" | 21 | "49DD8CBBE8A4AED6" |
"B72213AD66F92BD6_62D06B07F36392EF_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC(SC)C(C)N" | 21 | "49DD8CBBE8A4AED6" |
"F5DA494D98826779_996BFCC4B8EE6793_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=CC=C(Br)O2" | 21 | "49DD8CBBE8A4AED6" |
"32FC7F4E679F2732_249F204F7E17F4FF_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OC[C](=[C]2C[CH2]C2)F" | 21 | "49DD8CBBE8A4AED6" |
"828546375D17E589_5D474F68B21371D5_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=C(C)C=CO2" | 21 | "49DD8CBBE8A4AED6" |
"7AD7766AFD55487F_B0DFD60808CC2E23_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC(OC)C2CC2" | 21 | "49DD8CBBE8A4AED6" |
"9F1FF27DEE3D9374_2DBB103955011551_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=C(SC=C2)Br" | 21 | "49DD8CBBE8A4AED6" |
"AE200A0465A5A59B_28F78E9701D454B9_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=CSC(=N2)C" | 21 | "49DD8CBBE8A4AED6" |
"A7EE2854347B1FEF_5E0E4882BE39B8FF_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2COC(=O)N2" | 21 | "49DD8CBBE8A4AED6" |
"6D826A03A6F08278_6A0EBA045EAE215A_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OC[C@@H]2NCCOC2" | 21 | "49DD8CBBE8A4AED6" |
"8F668F4703F73334_BD240BE12AC5E335_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCOCCOC" | 21 | "49DD8CBBE8A4AED6" |
"3BAE74635A67692A_E25BE225D99ECD8D_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=C(C)[NH]N=C2" | 21 | "49DD8CBBE8A4AED6" |
"2813AC1917AD1276_6B549660E6B87D18_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCC2=CN=CS2" | 21 | "49DD8CBBE8A4AED6" |
"155F6E596717F11F_B3CD991B7A138EFE_6031_DP" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2CC(NC)C2" | 21 | "49DD8CBBE8A4AED6" |
"D98CB157FE3FC467_CF569BA8F38D341A_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2(N)CCOC2" | 21 | "49DD8CBBE8A4AED6" |
"907EB201D76FAB19_F3EF9AFDB01C8BC6_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCCCN=[N]#N" | 21 | "49DD8CBBE8A4AED6" |
"0039E58C7BC70287_6A61599013A43B27_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCNC(C)C#N" | 21 | "49DD8CBBE8A4AED6" |
"8D80D48BCCCB9BB4_391AD553517D3445_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2CC(OC)C2" | 21 | "49DD8CBBE8A4AED6" |
"EE31018EA06F6886_A0A5EC7447909821_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2CCCCN2" | 21 | "49DD8CBBE8A4AED6" |
"0ECE5D9778D14052_2609C2D8AC9ABA98_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OC[C@]2(C)CCCN2" | 21 | "49DD8CBBE8A4AED6" |
"42462F2C89DB1AAC_BBDE1E3B3B212F82_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2NCCC=C2" | 21 | "49DD8CBBE8A4AED6" |
"7347F1EAD8676272_937A2A14AC265EAA_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=NOCCC2" | 21 | "49DD8CBBE8A4AED6" |
"1426AFB56564B236_E68DE0DA56303092_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC(C(OC)=O)N" | 21 | "49DD8CBBE8A4AED6" |
"D36686FCA295D4FE_5DAF603083E9FA57_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2CCCCO2" | 21 | "49DD8CBBE8A4AED6" |
"E3C896C6E057DD32_F3BF23D5C5611AA3_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=CCCCC2" | 21 | "49DD8CBBE8A4AED6" |
"F57C3A987FB29829_60428725132D5824_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC(N)CC(F)F" | 21 | "49DD8CBBE8A4AED6" |
"303D2799AF0348F1_EF3B22DEA1EFE2D0_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=NC(=S)NN2" | 21 | "49DD8CBBE8A4AED6" |
"1BCB47BC3797B201_AD405051D9AF5504_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=C[N](C)C=C2" | 21 | "49DD8CBBE8A4AED6" |
"98DE9BC589199CAE_B779A7E105BFBAC5_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC23CC2COC3" | 21 | "49DD8CBBE8A4AED6" |
"D50A90CCDE81E118_C9721B3AEA08619C_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=CSC(=N2)Cl" | 21 | "49DD8CBBE8A4AED6" |
"25EBC1FA7D43A5A6_E37269A1D67CD533_6031_DP" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCC2CCNC2" | 21 | "49DD8CBBE8A4AED6" |
"20EEF40A1E282F96_0829243922116D61_6031_DP" | "CC(C)C(SC1=CC=CC=C1)C(=O)OC[C@@H]2OCCNC2" | 21 | "49DD8CBBE8A4AED6" |
"CCF04FEF5A46DF3B_4A9CA910CE17EE41_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2COC(=O)O2" | 21 | "49DD8CBBE8A4AED6" |
"F695911FDACAE8F0_A69A81CD1FCC2057_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCC2(CC2)C#C" | 21 | "49DD8CBBE8A4AED6" |
"3E8DEE249B680C81_9ED9936249201ABD_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC(CC)N(C)C" | 21 | "49DD8CBBE8A4AED6" |
"A9761FD34617267C_CA6EFBDCFE259125_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2C3CCOC23" | 21 | "49DD8CBBE8A4AED6" |
"B6879687F322D7BD_6B23A1E12CB9C9ED_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC=C(CC)CC" | 21 | "49DD8CBBE8A4AED6" |
"E2487D760A4152BC_D7DFB0BD10BB064B_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCC(CCC)=C" | 21 | "49DD8CBBE8A4AED6" |
"E0F2FD16CD82E422_434E07C3930E2C92_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC(CCN)(F)F" | 21 | "49DD8CBBE8A4AED6" |
"61DC74A0EDDC91F0_C188ABB49641AC58_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OC[C@@H]2CNC(=O)O2" | 21 | "49DD8CBBE8A4AED6" |
"31D9252718330629_CC0EE139EBB52CB2_6031_UN" | "COCCNCCC(=O)OCC1=C(C2=C(S1)C=CC=C2)Cl" | 21 | "0BBE87B2D07111D9" |
"E58CCF141E301210_B24FC58E17F74C55_6031_UN" | "COCCNCCC(=O)OCC1=C(N(C)C)C=C(C=C1)Br" | 21 | "0BBE87B2D07111D9" |
"33868F1A50729CF9_2197B7BC39328583_6031_UN" | "COCCNCCC(=O)OCC1=C(C)N=C2[N]1C=C(C)S2" | 21 | "0BBE87B2D07111D9" |
"5FFDA5E0E1FBF347_6B02F56E970FC4F5_6031_UN" | "COCCNCCC(=O)OCCC2=NC1=C(C=CC=C1)S2" | 21 | "0BBE87B2D07111D9" |
"B50CC461286C976D_8808EAD22E0EC4EA_6031_UN" | "COCCNCCC(=O)OCC1=C(C=CC=C1)SC(F)F" | 21 | "0BBE87B2D07111D9" |
"D9FFD06348FB9FA5_9D9BC01954E761C6_6031_UN" | "COCCNCCC(=O)OCCC1=C[NH]C2=C1C=CC=C2" | 21 | "0BBE87B2D07111D9" |
"9DE270925DEC3E50_0FE3AF4881BC92A5_6031_UN" | "COCCNCCC(=O)OCC2=C(C=C1OCOC1=C2)Cl" | 21 | "0BBE87B2D07111D9" |
"53756FB51BC88CA6_4BA29D4936CC83D7_6031_UN" | "COCCNCCC(=O)OCC2=CC1=C(C=C(C=C1)Br)[NH]2" | 21 | "0BBE87B2D07111D9" |
"90AF85833156ED2B_2B272073850EA9E3_6031_UN" | "COCCNCCC(=O)OCC1=CC(=C(O1)C)C(OC)=O" | 21 | "0BBE87B2D07111D9" |
"DC80EFE44F177041_8DA080B2DBBD32B6_6031_UN" | "COCCNCCC(=O)OCC1=CC(=C(C=C1)Cl)[N](=O)=O" | 21 | "0BBE87B2D07111D9" |
"1BDF1F6F379C8121_B51BF5B6A43D3B0C_6031_UN" | "COCCNCCC(=O)OCCNC1=C(C=CC=N1)C#N" | 21 | "0BBE87B2D07111D9" |
"DF72BCCCAB0C8077_338F76CF4AC1FAEB_6031_UN" | "COCCNCCC(=O)OCC2=C1OCCOC1=CC=C2" | 21 | "0BBE87B2D07111D9" |
"42B061E52C2C4BD5_B1D9B61D008CB2B2_6031_UN" | "COCCNCCC(=O)OCC1=CC2=C(C=C1)OCCO2" | 21 | "0BBE87B2D07111D9" |
"9EBC6BF2C472BC08_9BDB2BD4EAB3CCA7_6031_UN" | "COCCNCCC(=O)OCC2=CC(=C1OCOC1=C2)Cl" | 21 | "0BBE87B2D07111D9" |
"DA1FEAB300061F71_6E141D269246C812_6031_UN" | "COCCNCCC(=O)OCC1=C(Cl)N=C2C=CC=C[N]12" | 21 | "0BBE87B2D07111D9" |
"2CB87E8BB59DA576_584377A723B2D027_6031_UN" | "COCCNCCC(=O)OCCNC1=CN=C(OC)C=C1" | 21 | "0BBE87B2D07111D9" |
"D4DB9C9FF5DC88F2_62FBF8FA21FB2C39_6031_UN" | "COCCNCCC(=O)OCC2=CC1=C([N](C)N=N1)C=C2" | 21 | "0BBE87B2D07111D9" |
"A6103B1F2F1200C0_8C50437637A3C248_6031_UN" | "COCCNCCC(=O)OCC2=CC(=O)N1C=CSC1=N2" | 21 | "0BBE87B2D07111D9" |
"45C626F04F5A7B11_175A59FB423292A9_6031_UN" | "COCCNCCC(=O)OCC23CC1CC(CC(C1)C2)C3" | 21 | "0BBE87B2D07111D9" |
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