product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"B10B125967447AF3_467BEBC472BC1B16_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OC[C@H]4C[C@@H]3NC[C@@H]3C4" | 21 | "7D146594C2DA1C1D" |
"293EE599733D2DDE_8907EC797ED198D3_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=CCN(C)CC3" | 21 | "7D146594C2DA1C1D" |
"5DE7AF8076ED6C5F_ED9045D9340306A4_6031_DP" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=C(CN)OC=N3" | 21 | "7D146594C2DA1C1D" |
"999DD7B0E49564AD_54EDFD791D12EB65_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC34COC(CN3)C4" | 21 | "7D146594C2DA1C1D" |
"28D29F810BE17ECC_5BBB13D9A9143B85_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=CC(=NO3)CC" | 21 | "7D146594C2DA1C1D" |
"FC40C4BFDA4BB452_83D4D4AC4308AB30_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=NOC(=N3)CC" | 21 | "7D146594C2DA1C1D" |
"44E5A602AE41DC70_1F4DB6FD9179057B_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCC3CCCOC3" | 21 | "7D146594C2DA1C1D" |
"9C2A9CC5850C3393_AFBB712CCB15A562_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCC3=CSC(=N3)N" | 21 | "7D146594C2DA1C1D" |
"36B7B68BDB7D42B9_F81093CD4D147586_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCC3=NC=NC=C3" | 21 | "7D146594C2DA1C1D" |
"96886D0E2EC6BEE2_687BD0823D0BD6B1_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC34CC(C)(C3)CO4" | 21 | "7D146594C2DA1C1D" |
"D3C9DCF9A4DD1604_11A235DC771F7265_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC(N)CC3CCC3" | 21 | "7D146594C2DA1C1D" |
"630C2903A8C969FC_E04F2D341EC49427_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3CCCCCN3" | 21 | "7D146594C2DA1C1D" |
"CBF00C55B1A0D058_65027F9921348E0E_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=C(C)C=NC=C3" | 21 | "7D146594C2DA1C1D" |
"1DF934C4DB5AE822_4ECDF02F1EBD3177_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3NC4CC3C=C4" | 21 | "7D146594C2DA1C1D" |
"6FCB94E074AD4A5E_0BD1B0D23C37CED4_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC(CCOC)(C)C" | 21 | "7D146594C2DA1C1D" |
"9759D2883217B863_01B07C8476EB4959_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC(CC)(CC)C#N" | 21 | "7D146594C2DA1C1D" |
"A65A9AF31B5F3389_1141B831B36D698C_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCC3=CSC(=N3)Br" | 21 | "7D146594C2DA1C1D" |
"0A5F675886D80058_15392779F67B0157_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=C(C)N=N[N]3C" | 21 | "7D146594C2DA1C1D" |
"3AC5666700A1B029_4F340753CFA2615D_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCCCCN=[N]#N" | 21 | "7D146594C2DA1C1D" |
"D165D8319FB93611_FC868C4EB685426B_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC[S](CCC)(=O)=O" | 21 | "7D146594C2DA1C1D" |
"91944BEA2B2C85A0_9B073E1709996099_6031_DP" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCC3CCCCN3" | 21 | "7D146594C2DA1C1D" |
"BB7748D6DE93E8D8_DD1248B66463F194_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC(C)(C)C(C)(F)F" | 21 | "7D146594C2DA1C1D" |
"AF2411BC774705D1_7404A452CFE9DD22_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3CCNC3(C)C" | 21 | "7D146594C2DA1C1D" |
"BF42B3BCBF91D924_AED6B9222AD2CBCB_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3(N)CCSCC3" | 21 | "7D146594C2DA1C1D" |
"8F6AB3300A7939E0_51FF7EE7020F1EAE_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3(C(C)CNC3)C" | 21 | "7D146594C2DA1C1D" |
"189549ADE3DC8849_C7E508CA13ABDB3F_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3CCSC3(C)C" | 21 | "7D146594C2DA1C1D" |
"883E4A882BFB6BFB_EA7DAB5C127E5AA8_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCC3=CC=NC=C3" | 21 | "7D146594C2DA1C1D" |
"C924914ED65AF9EF_B3D42900A6FB9648_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC(C)(C)C(F)(F)F" | 21 | "7D146594C2DA1C1D" |
"051E88C263A56B9B_A4DBD13C302F5938_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCC[N]3C=CN=C3" | 21 | "7D146594C2DA1C1D" |
"2ED826E05BEF917E_B0540CAC9695007B_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3(OC)CNCC3" | 21 | "7D146594C2DA1C1D" |
"1F7EA38ECED5DADE_817BC75A362D0771_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=CC=NC(=N3)N" | 21 | "7D146594C2DA1C1D" |
"86FDAF5F77667FEA_772B31443A5E63A5_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=CC=C(CC)S3" | 21 | "7D146594C2DA1C1D" |
"55D5969F999B0A15_7EF67D7AE65F57F3_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCCC(CC)CC" | 21 | "7D146594C2DA1C1D" |
"E5BE7F1033F40059_789233B6BE7CEEAB_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OC[C@H]4[C@@H]3CNC[C@@H]3C4" | 21 | "7D146594C2DA1C1D" |
"5EF59474B5B426B6_14B29DFE36EFD359_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCN3CC(CC)C3" | 21 | "7D146594C2DA1C1D" |
"00875E3A2E008B7E_FB30DBBAA2D9826E_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=NOC(=C3I)C" | 21 | "7D146594C2DA1C1D" |
"77DB7A84F0E0E0C6_1E06876AB9EF0C1F_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=CC=CC(=N3)N" | 21 | "7D146594C2DA1C1D" |
"E3C32AB1118534F3_269ECAA304E39B69_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OC[C@H]4[C@H]3CNC[C@H]3C4" | 21 | "7D146594C2DA1C1D" |
"01788C01C740016B_BF591FA15705870C_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OC[CH]3CC[C](=[CH2])CC3" | 21 | "7D146594C2DA1C1D" |
"80C5F0CAD2823ECF_043039A036736579_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3COCCCO3" | 21 | "7D146594C2DA1C1D" |
"B95C8F98AAA59BCD_D7A250CD366101AD_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3(C(C)(F)F)CC3" | 21 | "7D146594C2DA1C1D" |
"B676584236EFACBA_17039914A197B1BD_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3CCCCCO3" | 21 | "7D146594C2DA1C1D" |
"F603B17CFC86FDCB_82F7A145391D7A9E_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=NC(=CC=C3)F" | 21 | "7D146594C2DA1C1D" |
"3BA7D31816740BA3_543FF865365EF27B_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OC3=C(C(NN=C3)=O)Cl" | 21 | "7D146594C2DA1C1D" |
"14A74E1FD26D3873_6C1DAC301D372FC9_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCC3=CC(=CS3)Br" | 21 | "7D146594C2DA1C1D" |
"F7CA9D31BC29D913_9B3870DC57C72CAB_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC34CC(C3)CCO4" | 21 | "7D146594C2DA1C1D" |
"98A9ED7C7124A165_55BB3B442A9B0784_6031_DP" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC=C3CCNCC3" | 21 | "7D146594C2DA1C1D" |
"7DC23B56B06A2D86_D40925AFDCC8AD1A_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3C4CCC(N3)C4" | 21 | "7D146594C2DA1C1D" |
"89A5768F9D47F987_221433BA71274FFC_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OC[C@@H](N)C3=N[NH]C=N3" | 21 | "7D146594C2DA1C1D" |
"9FBBBAB9DED1544C_CFADA4DA2FCF93D6_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3(CC(C)(C)C3)C" | 21 | "7D146594C2DA1C1D" |
"3C89D57AA9D54A98_808BA179BC592893_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3(C)C[S](=O)(=O)C3" | 21 | "7D146594C2DA1C1D" |
"1C47B21BCED6F8F4_2A08056FC8366EF2_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=CN=C([N]3C)Br" | 21 | "7D146594C2DA1C1D" |
"97E30BA645FDD4F6_AD2167A6E0F93C01_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=NC(=C[N]3C)C" | 21 | "7D146594C2DA1C1D" |
"E23FFB3898F7F22D_4C911183E34767D4_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OC[C@@H]3C[C@@H]3C(F)(F)F" | 21 | "7D146594C2DA1C1D" |
"B03BE98BD0A5528F_2FD273E544C41466_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OC[C@@H]3C[C@@H](OC)CN3" | 21 | "7D146594C2DA1C1D" |
"F60DFFB54B613F8C_CBE8369C24A3A0FB_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCC3NCCNC3" | 21 | "7D146594C2DA1C1D" |
"546CA12F02385E7C_CAF57D9C7407B5E9_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC(C)(C)CCC#N" | 21 | "7D146594C2DA1C1D" |
"854F2A7D8B929B8B_B0023C2DD572B13C_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC[N]3N=CC=C3N" | 21 | "7D146594C2DA1C1D" |
"DB8E5EB075D1F494_3ECF411C2E9B07CC_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OC3=COC=C(Br)C3=O" | 21 | "7D146594C2DA1C1D" |
"61F0E719271DB379_B13CB1B71B54C3D8_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=NN=C(CN)[NH]3" | 21 | "7D146594C2DA1C1D" |
"ED8E00536EF98630_F9D9556E42A2892E_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCC3=CN=C(N)S3" | 21 | "7D146594C2DA1C1D" |
"E842FAA76C9ABDB5_5177D31BC3399765_6031_DP" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3CC(CN3)(F)F" | 21 | "7D146594C2DA1C1D" |
"37B08DD3BDCBDAB7_384F694D5F39E18F_6031_DP" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3COCCNC3" | 21 | "7D146594C2DA1C1D" |
"29F3694A08686F49_374473420D8913A9_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=CC=C(C=C3)F" | 21 | "7D146594C2DA1C1D" |
"85B95A806CAF2C1C_B5211EB8067A7C30_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCN(CC)CCN" | 21 | "7D146594C2DA1C1D" |
"B92739A2E4FFB23E_460E2F9A98EF7D6C_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC(C)(C)NC3CC3" | 21 | "7D146594C2DA1C1D" |
"107C6D414ABF9B2C_7D3265E46B2B1F6D_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC34CCC(CC3)C4" | 21 | "7D146594C2DA1C1D" |
"1C1FA1F9AFE62F1D_CA1795F5A4DD2CC9_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=CC(=CN=C3)F" | 21 | "7D146594C2DA1C1D" |
"3CF18DB6BFA57CA9_64772E6B8E08E55C_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCCCOC(C)C" | 21 | "7D146594C2DA1C1D" |
"2702142EFAE211D5_BAA3FA84A307B853_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=CC(=N[N]3C)Br" | 21 | "7D146594C2DA1C1D" |
"EE117904F349F2C5_68D900C2F600AF93_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCCNC3COC3" | 21 | "7D146594C2DA1C1D" |
"98A9ED7C7124A165_148E1F5C94EFEABD_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC=C3CCNCC3" | 21 | "7D146594C2DA1C1D" |
"A9CCBB463957EBB7_900FD8ED11D84F69_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC=C3CCOCC3" | 21 | "7D146594C2DA1C1D" |
"7F1C1B7609B33394_F56216253722F338_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCCOCC3CC3" | 21 | "7D146594C2DA1C1D" |
"7CDA2794B373D822_B85BCF199D65D4C3_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3CC(C)(C)NC3" | 21 | "7D146594C2DA1C1D" |
"43363C0C9341DD77_075F02645F932581_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC(C)(C)CCC#C" | 21 | "7D146594C2DA1C1D" |
"8268478A89D2A0B6_BF68FF6BE799A5A9_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCC3=CN=C(Cl)S3" | 21 | "7D146594C2DA1C1D" |
"552EB90325C6C224_F75EB19B9A870BD5_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3CC(C(C)C)C3" | 21 | "7D146594C2DA1C1D" |
"227AEC7D8019637E_30C708D795363539_6031_DP" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=C(CN)C=CS3" | 21 | "7D146594C2DA1C1D" |
"7F586D8788100DF0_953C7407DD32CB63_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3CCNCCO3" | 21 | "7D146594C2DA1C1D" |
"FB1A8A41F636DEC8_4F2A1E0EDEE2E65E_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OC[C@H]3CCCN3CC" | 21 | "7D146594C2DA1C1D" |
"796D18018701F046_E569AEF93F0C6AE0_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC[S](F)(F)(F)(F)F" | 21 | "7D146594C2DA1C1D" |
"37B08DD3BDCBDAB7_E2D5BABCEDE3942A_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3COCCNC3" | 21 | "7D146594C2DA1C1D" |
"0BDF819DEE7DEEAC_00FAD2C24DA93351_6031_DP" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3(N)CC(F)(F)C3" | 21 | "7D146594C2DA1C1D" |
"04DBDFA1D413FE6D_3E964E80A5BF2497_6031_DP" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3(CCNCC3)C" | 21 | "7D146594C2DA1C1D" |
"FBACD21327D35651_F0F3448CF61C2592_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=NC(=CS3)CC" | 21 | "7D146594C2DA1C1D" |
"BC8E6BCBCD644BD2_FF2AAAA9B5DEF522_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCC(N)C3CCC3" | 21 | "7D146594C2DA1C1D" |
"4DB8D64D76F7C9A0_BCE5F4A7D0309CBA_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OC[C@]3(C)CCC[C@H]3N" | 21 | "7D146594C2DA1C1D" |
"A0C52682753E09E3_FB4FD62DEF20C48F_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC[N]3N=C(C)C=C3" | 21 | "7D146594C2DA1C1D" |
"7D210DC50FEDC4F3_744FBE2553B9DAA1_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC(COC)(C)CN" | 21 | "7D146594C2DA1C1D" |
"A493D52BFC7D2411_42C6A47D978B189F_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCCN3CCCC3" | 21 | "7D146594C2DA1C1D" |
"6BCC928BEDF80D1B_A6EE6F2C6D5E8B74_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OC[C@@H](NC)CC(C)C" | 21 | "7D146594C2DA1C1D" |
"69FE9C228FD50788_BF3B5886346B5449_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3(CN(C)C3)CCl" | 21 | "7D146594C2DA1C1D" |
"41DD62F976347870_1EF92BFC9A6ADEFB_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=C(C=CS3)C#N" | 21 | "7D146594C2DA1C1D" |
"3732C31A98D87971_EDA5DE72640153FE_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=N[N](C)C(=C3)N" | 21 | "7D146594C2DA1C1D" |
"EE04E8CE2F4455F5_B4712BF6B8E37F46_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3CCCCC=C3" | 21 | "7D146594C2DA1C1D" |
"36E16FC71AE53505_3CE080D91F54774B_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=NC(=NO3)CC" | 21 | "7D146594C2DA1C1D" |
"1F095D412D60C70F_9D6FDE9422E270CB_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC=CCCCCC" | 21 | "7D146594C2DA1C1D" |
"041B6E237349E26B_5FEA4B683C764C00_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCNCCC(C)C" | 21 | "7D146594C2DA1C1D" |
"C7B5A07B28A52801_C35F116C5E18B6BA_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=C(C)ON=C3Br" | 21 | "7D146594C2DA1C1D" |
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