product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"5A8575D769C7259D_C7A0F3D0AA73CC0B_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C(C)(C)C)O2" | 21 | "09EE7350571D175E" |
"55FD0794BE40D628_72A49C7FBEEEAAF9_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OC[C@H]3CN2CCC[C@H]2CN3" | 21 | "09EE7350571D175E" |
"9B4E6447142D0B3A_F57D3CE385E723FA_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC=CC2=CC(=CC=C2)F" | 21 | "09EE7350571D175E" |
"A9A5FECDB640DB85_8D63B2D9293896C4_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC23CCC(C2(C)C)CC3" | 21 | "09EE7350571D175E" |
"DABEFF22F59ECD70_B12CF471A9509A1D_6031_DP" | "CC(C)C1=C(SN=N1)C(=O)OCCC2[S](CCNC2)(=O)=O" | 21 | "09EE7350571D175E" |
"B272469222A43F8D_A7F62E6B78F93DDD_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OC[C@@H](N)C2=CC=C(C=C2)Br" | 21 | "09EE7350571D175E" |
"FF15320E31A307BC_C6ED3B143069A1A7_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OC[C@H]2CC[C@@H](C(OC)=O)O2" | 21 | "09EE7350571D175E" |
"D54C26E89313A45F_E26D6E97864743BE_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC3(CC2CO2)CCCC3" | 21 | "09EE7350571D175E" |
"7B9AFE51D0E74060_6AF0469FBBF08193_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2CC(C)(C)OC2(C)C" | 21 | "09EE7350571D175E" |
"6FD406D972BB547B_6AE8FA536607FE39_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CC3=C(C=C2)[NH]C=C3" | 21 | "09EE7350571D175E" |
"B272469222A43F8D_9FA3B6BB4E940652_6031_DP" | "CC(C)C1=C(SN=N1)C(=O)OC[C@@H](N)C2=CC=C(C=C2)Br" | 21 | "09EE7350571D175E" |
"6F8275ED220B6EC9_79D58FDD22A65F0D_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC(CN)CC2=COC=C2" | 21 | "09EE7350571D175E" |
"1547A6CC0205792B_D43AE76506BDECE1_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OC[C@H]2CC[C@@H](C(C)(C)C)O2" | 21 | "09EE7350571D175E" |
"5C533B69B3C811D6_AF66BFAC01EFCE58_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCOC2=NC=C(C)C=C2" | 21 | "09EE7350571D175E" |
"B7528DEF6CD6CC0C_4D7C3A3C3C95EBC4_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OC[C@@]2(C[C@H]2[S](C)(=O)=O)C#N" | 21 | "09EE7350571D175E" |
"4388640D8349D52A_67EC8A39D3658971_6031_DP" | "CC(C)C1=C(SN=N1)C(=O)OC[C@H](N)C2=CC=C(C=C2)Br" | 21 | "09EE7350571D175E" |
"9096C0880308D430_2A3E0F3EFFBC9F4C_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2(CC=C)CCCCC2" | 21 | "09EE7350571D175E" |
"292884DBCB7EAD37_24E7C19DA832BAB3_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCCCCCCCCC" | 21 | "09EE7350571D175E" |
"DF3461FA280316DC_6CEB34313946EB1E_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2(COCCN2C)CN" | 21 | "09EE7350571D175E" |
"8B0636EEF93CAEAE_70C453A158F76D9A_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCC2C[S](=O)(=O)CCN2" | 21 | "09EE7350571D175E" |
"19BE6CECED60226B_4BC52F6499618C29_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC(C)CN2CCOCC2" | 21 | "09EE7350571D175E" |
"4AC7CBE81E452CB2_FFF33CAC624476C4_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCCN2CC(C)OCC2" | 21 | "09EE7350571D175E" |
"077A750FB74EEA50_6E116F0BFDDD92D3_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=C[NH]C3=C2C=CC=N3" | 21 | "09EE7350571D175E" |
"3FF995072F7D27F8_1D95772727595D52_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCCC2=CC=CC(=N2)C" | 21 | "09EE7350571D175E" |
"8583A6DFB20662C9_4D59856F17E38D15_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OC[C@H](N)C2=CC=C(C=C2)Cl" | 21 | "09EE7350571D175E" |
"2E71F2CF3F139E0F_87E4F0C18D381988_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCOCCN(C)CCN" | 21 | "09EE7350571D175E" |
"9AF27D781EB60B71_F89C9313B9DE5F2E_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCNCC2=CC=CC=C2" | 21 | "09EE7350571D175E" |
"D1906ABCE21B7D9C_282685C01DCF2A75_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC(F)(F)C2=CC=CC=C2" | 21 | "09EE7350571D175E" |
"61C7BD3ABD1F59BC_8D8E850DE597DC91_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=C(C(=CC(=C2)C)Br)C" | 21 | "09EE7350571D175E" |
"531D2CF0EF8B9272_DB21EE276D5D677B_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2CCC(O2)C(F)(F)F" | 21 | "09EE7350571D175E" |
"B68F98099105F4CC_FB4ACD9B94EDE6DC_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=NN=C(COC)[N]2C" | 21 | "09EE7350571D175E" |
"9B9CF9F4364F197C_711D675406AB620D_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CC=N[N]2C3CCC3" | 21 | "09EE7350571D175E" |
"2CE2397220BFB0C6_9C819862C2CFD629_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C=C2)CC=C" | 21 | "09EE7350571D175E" |
"2D1EC50EAB8ED306_9E52DD20FF945A5D_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=CC(=C2F)Cl)Br" | 21 | "09EE7350571D175E" |
"4C978A9C9684EEE0_C4E0BE6489164D1F_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=NC(=C2)C)OC" | 21 | "09EE7350571D175E" |
"39CF48D73DE9239E_E1804582D0F06FBB_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCOC2=CC(=CN=C2)Cl" | 21 | "09EE7350571D175E" |
"3E8E7994F736D136_27E1D13230AC6C1B_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2C3CCC#CCCC23" | 21 | "09EE7350571D175E" |
"DB844C98EEC7CE57_AA8643B553DDB1AE_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCC2=C(C=CC=C2)C=C" | 21 | "09EE7350571D175E" |
"DE9984FFE3D10434_61AAED1C8528EB64_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCOC2=C(C=CC=C2)Br" | 21 | "09EE7350571D175E" |
"47B3DEFD30FB0BF9_865DF3ED0420F1D2_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC23CCC(C)(CC2)OC3" | 21 | "09EE7350571D175E" |
"7BD094081FEC4F9C_505639B69FA0A397_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=C(CCC)C=CC=C2" | 21 | "09EE7350571D175E" |
"36F693ED803CFA34_B24E27188BBB7587_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC(C)(C)C2=NC=CC=C2" | 21 | "09EE7350571D175E" |
"853E236232D32CEC_8B5C29205CC42144_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC(C)(C)C2CCOCC2" | 21 | "09EE7350571D175E" |
"8A9ACDC5DD7A6225_3408F33D5D690CAB_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCC2=CC=C(CN)C=C2" | 21 | "09EE7350571D175E" |
"2EC0DE258BBA42F5_1F39F5931D7B9B5F_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCOC2=NC=C(N)C=C2" | 21 | "09EE7350571D175E" |
"A6975F09A77CF1DA_1F51AC6312101922_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2(OC)CCCCCC2" | 21 | "09EE7350571D175E" |
"C884614575A3A21A_FD0FF77897759867_6031_DP" | "CC(C)C1=C(SN=N1)C(=O)OCC(N)C2=C(C=CC=C2)I" | 21 | "09EE7350571D175E" |
"D6F504D7EA0611D4_EF7D1F6925530EC9_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCCN(C)CC(F)(F)F" | 21 | "09EE7350571D175E" |
"C884614575A3A21A_CFABC0F6325FED3B_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC(N)C2=C(C=CC=C2)I" | 21 | "09EE7350571D175E" |
"F1F81EA2D7AD9484_1F33B03B7E1D811D_6031_DP" | "CC(C)C1=C(SN=N1)C(=O)OCC3=C2[N](CCNC2)N=C3" | 21 | "09EE7350571D175E" |
"9D13CF4DEF2F6981_BB79A5F4C9277311_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=N[NH]C3=C2COCC3" | 21 | "09EE7350571D175E" |
"CABCE9831D8AE282_F2668E5D543A9E38_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=C(N)C(=C(C=C2)Cl)Cl" | 21 | "09EE7350571D175E" |
"427C1C6DB4559163_02A2868893874C82_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCN2CCC(OC)CC2" | 21 | "09EE7350571D175E" |
"2E5E67DD66491909_60D9F5E38FD7C467_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC3CCOC2(CCC2)C3" | 21 | "09EE7350571D175E" |
"08EBD97E195EF1F4_E852B68F48763DFF_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCOC2CCCCCC2" | 21 | "09EE7350571D175E" |
"43EC07161740D2AD_D7C5E00450F5A3F8_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC=CC2=CC=C(C=C2)Br" | 21 | "09EE7350571D175E" |
"AE7D15C1CC6DE1C4_C840648E39C849F8_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=C([N](C)N=N2)C(F)F" | 21 | "09EE7350571D175E" |
"4AA952BA0F440D45_FEC60594EBCE585B_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC[N]2N=C(C)C(=C2)C#N" | 21 | "09EE7350571D175E" |
"3CC158D17EC9C5C0_79F6F1B89A0246E4_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2CCCN2CC3CC3" | 21 | "09EE7350571D175E" |
"05E01BA749D1F7C2_92BFB54F5BEF35F5_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2(COC)CCCCO2" | 21 | "09EE7350571D175E" |
"9E750339F07F1869_9405966D2468861B_6031_DP" | "CC(C)C1=C(SN=N1)C(=O)OCCC3CC2CCC(N2)C3" | 21 | "09EE7350571D175E" |
"631A45CDA71FEF37_4235DC493242FFAC_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(N(C)C)C=C2" | 21 | "09EE7350571D175E" |
"16C60E28A9E5E1DF_B3027D0CEE28F5A4_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(O2)C(F)(F)F" | 21 | "09EE7350571D175E" |
"03E1D30B53FEDCA1_6295506D93E2974C_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=C(CC)[N](N=N2)CC" | 21 | "09EE7350571D175E" |
"12FC5567DB3F1409_57D007E589271D98_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCOC2(CN)CCSC2" | 21 | "09EE7350571D175E" |
"446490CD85D8C781_C99B995494DC58C6_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=C(C(OC)=O)SC=C2" | 21 | "09EE7350571D175E" |
"6AA953A0570EB4F3_0577950087FC4BF0_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC3=C2SC=CC2=CC=C3" | 21 | "09EE7350571D175E" |
"BCD08990F3302432_DE36F2E96BB3AD99_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC(C)(C)OCC(F)(F)F" | 21 | "09EE7350571D175E" |
"15CB138BF2FCE454_CBBFCE7062E4B1C7_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC23CC2COC34CCC4" | 21 | "09EE7350571D175E" |
"BB526C7FCEFFDD9B_F8543B2960F397BD_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCN(C)CC2CCCC2" | 21 | "09EE7350571D175E" |
"3EBBD3209F92C028_77A7CDAD6CD45A79_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC(C)C2=CC=C(C=C2)F" | 21 | "09EE7350571D175E" |
"D2DA1303271902BD_CA10FB4AD7F0A07D_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCC2=CC=CC(=C2)OC" | 21 | "09EE7350571D175E" |
"C23D37F195FBD375_FEC3C0A287165459_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCC2=C(OC)C=CC=C2" | 21 | "09EE7350571D175E" |
"91A49186B8493ED0_96E9EEE8254DC019_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCC2=CC=C(OC)C=C2" | 21 | "09EE7350571D175E" |
"EEB7FFF7E6BB5AC3_6CD00611B333A613_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2C(C)(C)C3CCC2C3" | 21 | "09EE7350571D175E" |
"AC0AFA7F9293FB62_52833AC6E2BB8A2B_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(OC)N=C2)N" | 21 | "09EE7350571D175E" |
"B83C517336333151_2287DA4EE3D925B9_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC3=CC2=NC=N[N]2C=C3" | 21 | "09EE7350571D175E" |
"FDE846AF4736DEEE_39C207ACB38C08FF_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=CC=C2)C3CC3" | 21 | "09EE7350571D175E" |
"CCBF870E82D9047B_345033BFD182749C_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCC2=CC(=C(C=C2)F)Cl" | 21 | "09EE7350571D175E" |
"1E7229AD31EE9DDC_EF12C858AED47DAC_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=C(OC=N2)C3CCC3" | 21 | "09EE7350571D175E" |
"F73BF261CBF37B67_D2CDE7E41431B9A5_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=CC(=C2)CN)F" | 21 | "09EE7350571D175E" |
"F6E3E372DB1036EA_E25DB54485D6543C_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCC2(CCN(C)CC2)N" | 21 | "09EE7350571D175E" |
"EAE31F3047142437_253D01A89C8C4B7C_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=CO2)C(OC)=O" | 21 | "09EE7350571D175E" |
"027D4572B26B384C_CA62C6BBDD1F7F1E_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=CC(=C2)F)C#N" | 21 | "09EE7350571D175E" |
"55545C6FFCAE1C46_FDF5AE9A25A3EC0E_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CC=CC(=C2)N(C)C" | 21 | "09EE7350571D175E" |
"40483A22E7DD964F_808D7B952EF71953_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=C(CN)C=C2)F" | 21 | "09EE7350571D175E" |
"E4475D4EDA394FC2_82F527BED5B77BB5_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC(C)(C)C2=CC=CC=C2" | 21 | "09EE7350571D175E" |
"8DC293D9400BAE2D_52BAA0A2A0821AD5_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC3=C2C=C[NH]C2=CC=C3" | 21 | "09EE7350571D175E" |
"3260A3B3DC209950_C9643664E6A2FE2A_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=NO2)C(OC)=O" | 21 | "09EE7350571D175E" |
"A705DFA6283558D1_A32C1B748C5BBDF9_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCOC2=CC(=NC=C2)Cl" | 21 | "09EE7350571D175E" |
"85FE193CB4492F08_A5A01E4074C9E3A3_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCC2=NC=C(CC)C=C2" | 21 | "09EE7350571D175E" |
"60ABC3A7F05A6AEE_F461B4E17EDB167F_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC[N]2N=C(C)C(=C2N)I" | 21 | "09EE7350571D175E" |
"C9A6642259525BA4_D897E9EB3E7C3B68_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCC2=CN=C(OC)C=C2" | 21 | "09EE7350571D175E" |
"BCF802F2374D87B7_AF22B113BD094F43_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2OC2C3=CC=CC=C3" | 21 | "09EE7350571D175E" |
"29EA8968EFC57E9D_983805AE523DEDCF_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=NC=C([NH]2)C(F)(F)F" | 21 | "09EE7350571D175E" |
"47AD575E7D89A7FF_88B0FEAD8080B378_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCC2=C(C(=CC=C2)Br)F" | 21 | "09EE7350571D175E" |
"FC826F9439E45EBE_7226FEA85EACFE49_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=NOC3=C2COCC3" | 21 | "09EE7350571D175E" |
"46B161889D41C757_1B428E520B59777B_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=C(C(OC)=O)[NH]N=N2" | 21 | "09EE7350571D175E" |
"0664D66454FBDF15_D151C0C8672C72A4_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCC2=C(C=CC(=C2)Br)Br" | 21 | "09EE7350571D175E" |
"1CA8E5DE71667544_C2B2704BA5BEE654_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OC[C@@]23C[C@H](N)C[C@@H]2CCC3" | 21 | "09EE7350571D175E" |
Subsets and Splits
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