product_name stringlengths 43 43 | product_smiles stringlengths 23 76 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"181FADB4DD20C69C_B126E6275FCC21B0_6006_DP" | "N2CC[C@@H]1CN(C[C@@H]1C2)C3=NC(=NC=N3)C4=CC=NC=C4" | 21 | "FAC771F9366990A1" |
"D18A538DDFE7099D_B5D00F2A8236CE75_6006_DP" | "N2CC[C@@H]1CN(C[C@@H]1C2)C3=NC(=CN=C3)C4=CC=N[N]4C" | 21 | "FB0EBBA87402DD83" |
"C03AF4D16736767C_47C7B136343B726C_6006_DP" | "N2CC[C@@H]1CN(C[C@@H]1C2)C3=NC(=CN=C3)C4=C[N](C)N=C4" | 21 | "FB0EBBA87402DD83" |
"3E5D2B3A23ABF294_81118B7212D65423_6006_DP" | "N2CC[C@@H]1CN(C[C@@H]1C2)C3=NC(=CN=C3)C4=CN=CN=C4" | 21 | "FB0EBBA87402DD83" |
"568EDA5BA28073D8_FEC22F4319DB3BE6_6006_DP" | "N2CC[C@@H]1CN(C[C@@H]1C2)C3=NC(=CN=C3)C4=CC=CC=C4" | 21 | "FB0EBBA87402DD83" |
"EAC13EFE9D4074CA_B0EF2C761DA76C92_6006_DP" | "N2CC[C@@H]1CN(C[C@@H]1C2)C3=NC(=CN=C3)C4=CC=NC=C4" | 21 | "FB0EBBA87402DD83" |
"C4F6F523EE3011F5_B5FC1DB7668F1104_6006_UN" | "C1(=NC=C(C=C1)[S](=O)(=O)NC2CCCC2)C3=CC=N[N]3C" | 21 | "FB22A93590BB02F2" |
"5EABADE44386BA5D_47EBA3ABD082AD1D_6006_UN" | "C1(=NC=C(C=C1)[S](=O)(=O)NC2CCCC2)C3=C[N](C)N=C3" | 21 | "FB22A93590BB02F2" |
"882BE7B94CBEE698_813D99EFF66F8B52_6006_UN" | "C1(=NC=C(C=C1)[S](=O)(=O)NC2CCCC2)C3=CN=CN=C3" | 21 | "FB22A93590BB02F2" |
"F3D2B7158D86DA88_FEEE3DDEFD62E497_6006_UN" | "C1(=NC=C(C=C1)[S](=O)(=O)NC2CCCC2)C3=CC=CC=C3" | 21 | "FB22A93590BB02F2" |
"159A1261DAC4BC27_B0C33EEBF91EB3E3_6006_UN" | "C1(=NC=C(C=C1)[S](=O)(=O)NC2CCCC2)C3=CC=NC=C3" | 21 | "FB22A93590BB02F2" |
"50E51F4D4C8E0AEE_370C13511A799902_6003_UN" | "CCOC(=O)C=C(OC1=CC=C(C=C1)C#N)C(=O)OCC" | 21 | "FBDC7F71F9283A0E" |
"17989E617EEA04A4_082CE9595BE12423_6003_UN" | "CCOC(=O)C=C(OC1=CC=CC=C1[N+]#[C-])C(=O)OCC" | 21 | "FBDC7F71F9283A0E" |
"FFE5ECAC5FCB2A7F_0F7B1C2B3AAC1981_6003_UN" | "CCOC(=O)C=C(OC1=CC=CC=C1C#N)C(=O)OCC" | 21 | "FBDC7F71F9283A0E" |
"5C4540B59D276E70_E7FBBE4FA45230FD_6003_UN" | "CCOC(=O)C=C(OC1=CC=C(C=C1)[N+]#[C-])C(=O)OCC" | 21 | "FBDC7F71F9283A0E" |
"FB858D26CDD4DA4E_69C03BAD1B7FE783_6003_UN" | "CCOC(=O)C=C(OC1=CC=CC(=C1)[N+]#[C-])C(=O)OCC" | 21 | "FBDC7F71F9283A0E" |
"89B0BCBF11132E93_30D91F143BEC8A6D_6003_UN" | "CCCCCCCCCCCCOC1=CC=C(C=C1)C#N" | 21 | "FC097334D8BD2961" |
"59C4AE3625B7396C_0FF9E51C7A74374C_6003_UN" | "CCCCCCCCCCCCOC1=CC=CC=C1[N+]#[C-]" | 21 | "FC097334D8BD2961" |
"6AC3AC8765FEDC81_08AE106E1B390AEE_6003_UN" | "CCCCCCCCCCCCOC1=CC=CC=C1C#N" | 21 | "FC097334D8BD2961" |
"610D5D33B94FB15B_E02EB20A85C72392_6003_UN" | "CCCCCCCCCCCCOC1=CC=C(C=C1)[N+]#[C-]" | 21 | "FC097334D8BD2961" |
"910FF64D197D054D_6E1537E83AEAF4EC_6003_UN" | "CCCCCCCCCCCCOC1=CC=CC(=C1)[N+]#[C-]" | 21 | "FC097334D8BD2961" |
"0C40150A9BDCDED5_309B4576B580B524_6003_UN" | "COC1=C(C=CC(=C1)COC2=CC=C(C=C2)C#N)C(=O)O" | 21 | "FC4B295656D11628" |
"41F52DFAE5383611_0FBBBF7EF4180805_6003_UN" | "COC1=C(C=CC(=C1)COC2=CC=CC=C2[N+]#[C-])C(=O)O" | 21 | "FC4B295656D11628" |
"1B50DDD8A85D61F9_08EC4A0C955535A7_6003_UN" | "COC1=C(C=CC(=C1)COC2=CC=CC=C2C#N)C(=O)O" | 21 | "FC4B295656D11628" |
"90298D2415E31C5D_E06CE8680BAB1CDB_6003_UN" | "COC1=C(C=CC(=C1)COC2=CC=C(C=C2)[N+]#[C-])C(=O)O" | 21 | "FC4B295656D11628" |
"068EB87EA3E5732A_6E576D8AB486CBA5_6003_UN" | "COC1=C(C=CC(=C1)COC2=CC=CC(=C2)[N+]#[C-])C(=O)O" | 21 | "FC4B295656D11628" |
"3ABD4CC67A248D02_B2BA0477028A54C3_6006_UN" | "C1(=NN=C(C=C1)C(=O)NC2CCCCC2)C3=CC=N[N]3C" | 21 | "FC64B0F5F4BE4735" |
"56F0029BFCE4B883_40ADBA6BB487E8DA_6006_UN" | "C1(=NN=C(C=C1)C(=O)NC2CCCCC2)C3=C[N](C)N=C3" | 21 | "FC64B0F5F4BE4735" |
"D908937C951AF293_867B802F926ACE95_6006_UN" | "C1(=NN=C(C=C1)C(=O)NC2CCCCC2)C3=CN=CN=C3" | 21 | "FC64B0F5F4BE4735" |
"C5D0A1125E39AC9D_F9A8241E9967A150_6006_UN" | "C1(=NN=C(C=C1)C(=O)NC2CCCCC2)C3=CC=CC=C3" | 21 | "FC64B0F5F4BE4735" |
"A8B421B8E33216D5_B785272B9D1BF624_6006_UN" | "C1(=NN=C(C=C1)C(=O)NC2CCCCC2)C3=CC=NC=C3" | 21 | "FC64B0F5F4BE4735" |
"FEFF4BF4FD3D5775_30751A188955FC34_6003_UN" | "O(C(CC=C)C1=CC(=C(C=C1)Cl)Cl)C2=CC=C(C=C2)C#N" | 21 | "FCA576386A045F38" |
"BE296BE4D2A5BD96_0F55E010C8CD4115_6003_UN" | "O(C(CC=C)C1=CC(=C(C=C1)Cl)Cl)C2=CC=CC=C2[N+]#[C-]" | 21 | "FCA576386A045F38" |
"5371735E964E2812_08021562A9807CB7_6003_UN" | "O(C(CC=C)C1=CC(=C(C=C1)Cl)Cl)C2=CC=CC=C2C#N" | 21 | "FCA576386A045F38" |
"E6AD4335C25D1F37_E082B706377E55CB_6003_UN" | "O(C(CC=C)C1=CC(=C(C=C1)Cl)Cl)C2=CC=C(C=C2)[N+]#[C-]" | 21 | "FCA576386A045F38" |
"ECE4B2B8EE7512CC_6EB932E4885382B5_6003_UN" | "O(C(CC=C)C1=CC(=C(C=C1)Cl)Cl)C2=CC=CC(=C2)[N+]#[C-]" | 21 | "FCA576386A045F38" |
"F5B408ECD7CAB1E7_303F96F03801D1F7_6003_UN" | "C[C@@H](OC1=CC=C(C=C1)C#N)C2=CC=C(C=C2)[S](=O)(=O)N" | 21 | "FCEFFAD0DB5072FB" |
"E62BA78BC7B21338_0F1F6CF879996CD6_6003_UN" | "C[C@@H](OC1=CC=CC=C1[N+]#[C-])C2=CC=C(C=C2)[S](=O)(=O)N" | 21 | "FCEFFAD0DB5072FB" |
"C4B1EC9AB11DBA3F_0848998A18D45174_6003_UN" | "C[C@@H](OC1=CC=CC=C1C#N)C2=CC=C(C=C2)[S](=O)(=O)N" | 21 | "FCEFFAD0DB5072FB" |
"ABA227318CB07384_E0C83BEE862A7808_6003_UN" | "C[C@@H](OC1=CC=C(C=C1)[N+]#[C-])C2=CC=C(C=C2)[S](=O)(=O)N" | 21 | "FCEFFAD0DB5072FB" |
"BB3AD4DB07D0B6A3_6EF3BE0C3907AF76_6003_UN" | "C[C@@H](OC1=CC=CC(=C1)[N+]#[C-])C2=CC=C(C=C2)[S](=O)(=O)N" | 21 | "FCEFFAD0DB5072FB" |
"E5FC62ABD703C9F4_31D56054E3BB37F8_6003_UN" | "O(CCOCCN1C(=O)C=CC1=O)C2=CC=C(C=C2)C#N" | 21 | "FD050C7400EA94F4" |
"4E3404A38DCDED4B_0EF59A5CA2238AD9_6003_UN" | "O(CCOCCN1C(=O)C=CC1=O)C2=CC=CC=C2[N+]#[C-]" | 21 | "FD050C7400EA94F4" |
"8151DB219B5250E7_09A26F2EC36EB77B_6003_UN" | "O(CCOCCN1C(=O)C=CC1=O)C2=CC=CC=C2C#N" | 21 | "FD050C7400EA94F4" |
"773374F587192F53_E122CD4A5D909E07_6003_UN" | "O(CCOCCN1C(=O)C=CC1=O)C2=CC=C(C=C2)[N+]#[C-]" | 21 | "FD050C7400EA94F4" |
"652D6ACACAD14AF8_6F1948A8E2BD4979_6003_UN" | "O(CCOCCN1C(=O)C=CC1=O)C2=CC=CC(=C2)[N+]#[C-]" | 21 | "FD050C7400EA94F4" |
"B37F3071FF85ACEF_DD268EA42E7DE368_6006_UN" | "C1(=NOC=C1)C2=C(C=CC(=C2)F)OCCC3=CC=CC=C3" | 21 | "FD2EC07F35DD1DB2" |
"441D905304361B32_547313A09EDCE738_6006_UN" | "C1(=NOC=C1)C2=CC=C(C=C2)OCCCN3CCCCC3" | 21 | "FD2EC07F35DD1DB2" |
"FAD4D7F512B76A90_5772CA4214CBC0F2_6006_UN" | "C1(=NOC=C1)C2=CC(=C(C=C2)OCCN3CCOCC3)C" | 21 | "FD2EC07F35DD1DB2" |
"6110D56C5A455968_A480BD6874BB7F6C_6006_UN" | "C1(=NOC=C1)C2=C(C=CC=C2)OCC3=C(C=C(C=C3)F)F" | 21 | "FD2EC07F35DD1DB2" |
"9E1F5681A9CA83BD_E49C1634C9AFFC5F_6006_UN" | "C1(=NOC=C1)C2=CC=C(C=C2)CN3CCN(CC3)C4CC4" | 21 | "FD2EC07F35DD1DB2" |
"43442299AFC59AA7_31989F9A92BB3F34_6003_UN" | "OC(=O)CC(=O)C1=CC=C(C=C1)OC2=CC=C(C=C2)C#N" | 21 | "FD48F3BA71EA9C38" |
"66495051C4AF3CDC_0EB86592D3238215_6003_UN" | "OC(=O)CC(=O)C1=CC=C(C=C1)OC2=CC=CC=C2[N+]#[C-]" | 21 | "FD48F3BA71EA9C38" |
"D1BB6349D93BBA02_09EF90E0B26EBFB7_6003_UN" | "OC(=O)CC(=O)C1=CC=C(C=C1)OC2=CC=CC=C2C#N" | 21 | "FD48F3BA71EA9C38" |
"4CC7B4113CF368D3_E16F32842C9096CB_6003_UN" | "OC(=O)CC(=O)C1=CC=C(C=C1)OC2=CC=C(C=C2)[N+]#[C-]" | 21 | "FD48F3BA71EA9C38" |
"3BEB70A27F2D6340_6F54B76693BD41B5_6003_UN" | "OC(=O)CC(=O)C1=CC=C(C=C1)OC2=CC=CC(=C2)[N+]#[C-]" | 21 | "FD48F3BA71EA9C38" |
"2C8F694F45FE2E7D_31787E8709DA1A9A_6003_UN" | "O(C(CC=C)(CC=C)C1=CC=CO1)C2=CC=C(C=C2)C#N" | 21 | "FDA812A7EA8BB996" |
"0928C926A6F97B74_0E58848F4842A7BB_6003_UN" | "O(C(CC=C)(CC=C)C1=CC=CO1)C2=CC=CC=C2[N+]#[C-]" | 21 | "FDA812A7EA8BB996" |
"6030E88CC8301369_090F71FD290F9A19_6003_UN" | "O(C(CC=C)(CC=C)C1=CC=CO1)C2=CC=CC=C2C#N" | 21 | "FDA812A7EA8BB996" |
"25715CD294F09C19_E18FD399B7F1B365_6003_UN" | "O(C(CC=C)(CC=C)C1=CC=CO1)C2=CC=C(C=C2)[N+]#[C-]" | 21 | "FDA812A7EA8BB996" |
"8B3F947C4710C292_6FB4567B08DC641B_6003_UN" | "O(C(CC=C)(CC=C)C1=CC=CO1)C2=CC=CC(=C2)[N+]#[C-]" | 21 | "FDA812A7EA8BB996" |
"7BF8B082939F125F_B3311A1FF43DD9D3_6006_UN" | "C1(=CC(=C(C=C1)C#N)NC2CCCCC2)C3=CC=N[N]3C" | 21 | "FDEFAE9D0209CA25" |
"DAB520351EE3D6F2_4126A403423065CA_6006_UN" | "C1(=CC(=C(C=C1)C#N)NC2CCCCC2)C3=C[N](C)N=C3" | 21 | "FDEFAE9D0209CA25" |
"6F13B3E1B7296715_87F09E4764DD4385_6006_UN" | "C1(=CC(=C(C=C1)C#N)NC2CCCCC2)C3=CN=CN=C3" | 21 | "FDEFAE9D0209CA25" |
"1DA8C339C6DB8F15_F8233A766FD02C40_6006_UN" | "C1(=CC(=C(C=C1)C#N)NC2CCCCC2)C3=CC=CC=C3" | 21 | "FDEFAE9D0209CA25" |
"5CD1527FAB0390F9_B60E39436BAC7B34_6006_UN" | "C1(=CC(=C(C=C1)C#N)NC2CCCCC2)C3=CC=NC=C3" | 21 | "FDEFAE9D0209CA25" |
"CCB248BD04B5D329_32E0CD2BBC1A46EC_6003_UN" | "CC(C)(C(=O)O)C1=CC=C(C=C1)OC2=CC=C(C=C2)C#N" | 21 | "FE30A10B5F4BE5E0" |
"3C463770420A62FA_0DC03723FD82FBCD_6003_UN" | "CC(C)(C(=O)O)C1=CC=C(C=C1)OC2=CC=CC=C2[N+]#[C-]" | 21 | "FE30A10B5F4BE5E0" |
"80F92CDE7333D5FB_0A97C2519CCFC66F_6003_UN" | "CC(C)(C(=O)O)C1=CC=C(C=C1)OC2=CC=CC=C2C#N" | 21 | "FE30A10B5F4BE5E0" |
"90720B5DD0DB2B39_E21760350231EF13_6003_UN" | "CC(C)(C(=O)O)C1=CC=C(C=C1)OC2=CC=C(C=C2)[N+]#[C-]" | 21 | "FE30A10B5F4BE5E0" |
"69876425E86455FB_6C2CE5D7BD1C386D_6003_UN" | "CC(C)(C(=O)O)C1=CC=C(C=C1)OC2=CC=CC(=C2)[N+]#[C-]" | 21 | "FE30A10B5F4BE5E0" |
"0EB8B52A2363C438_3289BEC16E27F92C_6003_UN" | "CC1=CC(=O)OC2=C1C=CC(=C2)OC3=CC=C(C=C3)C#N" | 21 | "FE59D2E18D765A20" |
"87549538E360ACAC_0DA944C92FBF440D_6003_UN" | "CC1=CC(=O)OC2=C1C=CC(=C2)OC3=CC=CC=C3[N+]#[C-]" | 21 | "FE59D2E18D765A20" |
"D122A2A1243333D9_0AFEB1BB4EF279AF_6003_UN" | "CC1=CC(=O)OC2=C1C=CC(=C2)OC3=CC=CC=C3C#N" | 21 | "FE59D2E18D765A20" |
"B9D1EA8091221A33_E27E13DFD00C50D3_6003_UN" | "CC1=CC(=O)OC2=C1C=CC(=C2)OC3=CC=C(C=C3)[N+]#[C-]" | 21 | "FE59D2E18D765A20" |
"25A6A924AA99FB57_6C45963D6F2187AD_6003_UN" | "CC1=CC(=O)OC2=C1C=CC(=C2)OC3=CC=CC(=C3)[N+]#[C-]" | 21 | "FE59D2E18D765A20" |
"C19AD5F6DC9DCF95_3256D48192502924_6003_UN" | "CCOC(=O)C1=C(C(=CC=C1)C)OC2=CC=C(C=C2)C#N" | 21 | "FE86B8A171018A28" |
"4FE3C022FE1C944C_0D762E89D3C89405_6003_UN" | "CCOC(=O)C1=C(C(=CC=C1)C)OC2=CC=CC=C2[N+]#[C-]" | 21 | "FE86B8A171018A28" |
"0874AF4109FE0793_0A21DBFBB285A9A7_6003_UN" | "CCOC(=O)C1=C(C(=CC=C1)C)OC2=CC=CC=C2C#N" | 21 | "FE86B8A171018A28" |
"0A84FDB8192FE80A_E2A1799F2C7B80DB_6003_UN" | "CCOC(=O)C1=C(C(=CC=C1)C)OC2=CC=C(C=C2)[N+]#[C-]" | 21 | "FE86B8A171018A28" |
"5DBCE4573AF484B3_6C9AFC7D935657A5_6003_UN" | "CCOC(=O)C1=C(C(=CC=C1)C)OC2=CC=CC(=C2)[N+]#[C-]" | 21 | "FE86B8A171018A28" |
"E29A95EF913A1E5A_324EFB61BA9C4B31_6003_UN" | "COC(=O)C1=C(C(=CC=C1)OC)OC2=CC=C(C=C2)C#N" | 21 | "FE9E974159CDE83D" |
"FD554B67D68595CB_0D6E0169FB04F610_6003_UN" | "COC(=O)C1=C(C(=CC=C1)OC)OC2=CC=CC=C2[N+]#[C-]" | 21 | "FE9E974159CDE83D" |
"177DA6E4E9EA9ED2_0A39F41B9A49CBB2_6003_UN" | "COC(=O)C1=C(C(=CC=C1)OC)OC2=CC=CC=C2C#N" | 21 | "FE9E974159CDE83D" |
"836C17339B1AA8D7_E2B9567F04B7E2CE_6003_UN" | "COC(=O)C1=C(C(=CC=C1)OC)OC2=CC=C(C=C2)[N+]#[C-]" | 21 | "FE9E974159CDE83D" |
"1836F64B08656565_6C82D39DBB9A35B0_6003_UN" | "COC(=O)C1=C(C(=CC=C1)OC)OC2=CC=CC(=C2)[N+]#[C-]" | 21 | "FE9E974159CDE83D" |
"1471320E60CE2138_B07D4BA9D34E0229_6006_UN" | "C1(=NC=C(C=C1)C(=O)NC2CCCCC2)C3=CC=N[N]3C" | 21 | "FEA3FF2B257A11DF" |
"0422F11455FE8FE1_426AF5B56543BE30_6006_UN" | "C1(=NC=C(C=C1)C(=O)NC2CCCCC2)C3=C[N](C)N=C3" | 21 | "FEA3FF2B257A11DF" |
"776D86F4A05BC54D_84BCCFF143AE987F_6006_UN" | "C1(=NC=C(C=C1)C(=O)NC2CCCCC2)C3=CN=CN=C3" | 21 | "FEA3FF2B257A11DF" |
"D2C53FC949A5CF85_FB6F6BC048A3F7BA_6006_UN" | "C1(=NC=C(C=C1)C(=O)NC2CCCCC2)C3=CC=CC=C3" | 21 | "FEA3FF2B257A11DF" |
"A870C6D24D7D2F6F_B54268F54CDFA0CE_6006_UN" | "C1(=NC=C(C=C1)C(=O)NC2CCCCC2)C3=CC=NC=C3" | 21 | "FEA3FF2B257A11DF" |
"81E6544558125BFA_3221ED1B6A0DE03D_6003_UN" | "COC1=CC2=C(C=C1)C=CC(=C2)OC3=CC=C(C=C3)C#N" | 21 | "FEF1813B895C4331" |
"6B7285CEE837EB20_0D0117132B955D1C_6003_UN" | "COC1=CC2=C(C=C1)C=CC(=C2)OC3=CC=CC=C3[N+]#[C-]" | 21 | "FEF1813B895C4331" |
"5B3FCD6927A790F9_0A56E2614AD860BE_6003_UN" | "COC1=CC2=C(C=C1)C=CC(=C2)OC3=CC=CC=C3C#N" | 21 | "FEF1813B895C4331" |
"A7A8719BE8D3DBAE_E2D64005D42649C2_6003_UN" | "COC1=CC2=C(C=C1)C=CC(=C2)OC3=CC=C(C=C3)[N+]#[C-]" | 21 | "FEF1813B895C4331" |
"315F5DEC75069AAC_6CEDC5E76B0B9EBC_6003_UN" | "COC1=CC2=C(C=C1)C=CC(=C2)OC3=CC=CC(=C3)[N+]#[C-]" | 21 | "FEF1813B895C4331" |
"AA6C49B98DEA7367_33C437036C9BD1B1_6003_UN" | "C[N]1C=NN=C1C2=CC(=CN=C2)OC3=CC=C(C=C3)C#N" | 21 | "FF145B238FCA72BD" |
"EF22FDC3D3C265EB_0CE4CD0B2D036C90_6003_UN" | "C[N]1C=NN=C1C2=CC(=CN=C2)OC3=CC=CC=C3[N+]#[C-]" | 21 | "FF145B238FCA72BD" |
"0BC4D5661A580594_0BB338794C4E5132_6003_UN" | "C[N]1C=NN=C1C2=CC(=CN=C2)OC3=CC=CC=C3C#N" | 21 | "FF145B238FCA72BD" |
"A141B96CB616A279_E3339A1DD2B0784E_6003_UN" | "C[N]1C=NN=C1C2=CC(=CN=C2)OC3=CC=C(C=C3)[N+]#[C-]" | 21 | "FF145B238FCA72BD" |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.