product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"7A1AB86E2C5E344C_F7EA4F08AE0AE04E_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC(C)C1CCCCN1" | 21 | "B8E727524D67CD59" |
"871216FAECCEEDAA_77BEA139FCE0B983_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC(C)C1CCNCC1" | 21 | "B8E727524D67CD59" |
"C5D6C96786677A1A_070BD445AE70FE58_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC(C)(C)[N]1C=CC=N1" | 21 | "B8E727524D67CD59" |
"6ADDC61431BD6B74_5BC7658A0B1B296C_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC12CN(CC1)CCC2" | 21 | "B8E727524D67CD59" |
"B501844419CFA21E_D1387A82C6DB3811_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1=C(C=CC(=C1)N)Br" | 21 | "B8E727524D67CD59" |
"17EA858E984589E1_F3150346AD533B6D_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC(C)N1CCOCC1" | 21 | "B8E727524D67CD59" |
"886D7933C68EC580_912688F66E545F2D_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC(N)C1=CC=CC=C1" | 21 | "B8E727524D67CD59" |
"E5462245D820249C_E2FBA8922626AB0E_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1CNCC1OCC" | 21 | "B8E727524D67CD59" |
"C7276F5C9EAC8FAF_AEB2304F34A0AF2A_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCCC1=[N+](C)C=CC=C1" | 21 | "B8E727524D67CD59" |
"5F9AC0B2BFA2AF16_0185A101793D0836_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCCC1(N)CCOCC1" | 21 | "B8E727524D67CD59" |
"F2053CE5E5400829_811B0119A1516B7E_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1=CC=C(C=C1)CF" | 21 | "B8E727524D67CD59" |
"2F2254D537C24066_7C5B4744AB1CD212_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCCOCCOCC=C" | 21 | "B8E727524D67CD59" |
"AA9CCB82249BE673_0075492F1ADBDCAF_6031_DP" | "COC(=O)NC(C(C)C)C(=O)OCC1(CN)COCCN1" | 21 | "B8E727524D67CD59" |
"0243064DFFCA14CF_3FF4090CFD44AF0F_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1=C(C(=NS1)OC)Br" | 21 | "B8E727524D67CD59" |
"045DC7C9D064BFAF_8B584CE498A12C63_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1CCN1C(C)(C)C" | 21 | "B8E727524D67CD59" |
"436CE2CEBE52E893_90859C3385805C6E_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC(OC)C1CCCC1" | 21 | "B8E727524D67CD59" |
"AAE217B3BAFB71DE_16E638598D1BFA18_6031_DP" | "COC(=O)NC(C(C)C)C(=O)OCC1CCC2(CN1)CC2" | 21 | "B8E727524D67CD59" |
"C0F8A6BA52D65140_809AEF0713308172_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC(C(CC)(F)F)(C)C" | 21 | "B8E727524D67CD59" |
"F2FEFFEA81FBA627_537672FEF4DD53B4_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC(C1=CN=C[N]1C)N" | 21 | "B8E727524D67CD59" |
"A0DF0C7EE0CA7BE4_411EF3C34D53BF51_6031_DP" | "COC(=O)NC(C(C)C)C(=O)OC[C@@H](N)C1=CC=CC=C1" | 21 | "B8E727524D67CD59" |
"34382CB02057A400_50824D5C0A61E17B_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1=CC(=NN=C1C)C" | 21 | "B8E727524D67CD59" |
"A8BBFA58C5068E37_2874F024B4820681_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1=CC(=NC=C1)OC" | 21 | "B8E727524D67CD59" |
"1C515DDF0837C968_E4B377A8EBC1B6F3_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1=C(CC)N=CC=C1" | 21 | "B8E727524D67CD59" |
"5A54C43F67AE5698_9BD2A4CD81D89FFA_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1(C(OCC)=O)CC1" | 21 | "B8E727524D67CD59" |
"4CCE00D3184BA3F2_941C532837E2F6E6_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1=CC(=CS1)COC" | 21 | "B8E727524D67CD59" |
"EE570EFDBB51AA7A_EDAA9654BE4113DC_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1C2CCC(C1)CN2" | 21 | "B8E727524D67CD59" |
"9A2659014A85B86F_A606339C18B04E18_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCCSCC1=NC=CS1" | 21 | "B8E727524D67CD59" |
"924AA3C528AAEB51_7257C2ACCE44B802_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1CCCCC1(C)C" | 21 | "B8E727524D67CD59" |
"836B5830120F9E12_D3C3233AACB7E2DE_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1CCC(C)(C)CN1" | 21 | "B8E727524D67CD59" |
"B5B7AE19729493AB_D013E693199CE256_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCCC1=C(C)SC(=C1)C" | 21 | "B8E727524D67CD59" |
"2DDB3B7866FE4F98_3187A63500ECB5C2_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1=NN=C(C(C)C)S1" | 21 | "B8E727524D67CD59" |
"9EE9CBFAA140159F_53092356726BCA0C_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1=CC(=C(C=C1)F)Cl" | 21 | "B8E727524D67CD59" |
"31F04298E38DCF42_16F0FF8748AA619E_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1=C(C)N=CC(=C1)F" | 21 | "B8E727524D67CD59" |
"3AF82771D307A8C8_8878812B40D878B4_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OC[C@@H]1CCCN1C(N)=O" | 21 | "B8E727524D67CD59" |
"836B5830120F9E12_EF64F0940041A61A_6031_DP" | "COC(=O)NC(C(C)C)C(=O)OCC1CCC(CN1)(C)C" | 21 | "B8E727524D67CD59" |
"DF7EA998AF69C428_ACD700575B2F58C0_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1=C(N)C=CC=C1I" | 21 | "B8E727524D67CD59" |
"07F280B47D5019AC_E06491AFAB8A0854_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1=NC(=NO1)C(F)F" | 21 | "B8E727524D67CD59" |
"45DF93B5D174079C_CE26244CEECAE7DF_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC#CC1=CC=CC=C1" | 21 | "B8E727524D67CD59" |
"DAD3142E17C229B2_1B5BEA1124FD4FA1_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1=CN=C(O1)C2CC2" | 21 | "B8E727524D67CD59" |
"214608CA3FBB696E_7C95FD2CA703DA29_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OC[C@]12CCC[C@H]1CNC2" | 21 | "B8E727524D67CD59" |
"3D4B9BF11895999A_53D85FDD27A75D59_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OC[C@@H](N)CC1=C[NH]C=N1" | 21 | "B8E727524D67CD59" |
"6CE83F19CDED0636_246F3BFE6CC4E456_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1(CC=C)CCCC1" | 21 | "B8E727524D67CD59" |
"E106D78DFC2D1DC3_8C51C39055B430F2_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1=N[N](C(=C1Br)C)C" | 21 | "B8E727524D67CD59" |
"9878B39992D16F0A_BB0089C43FCA4ABF_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1(CCN(C)C1=O)C" | 21 | "B8E727524D67CD59" |
"1A773AF5A98BD6AA_A3D7E15D7723FFA2_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC[N+](CC)(CC)CC" | 21 | "B8E727524D67CD59" |
"5B4E28F3BCCEE56A_52410484054D45E6_6031_DP" | "COC(=O)NC(C(C)C)C(=O)OCCCC1CCCNC1" | 21 | "B8E727524D67CD59" |
"B278576E471548F1_36EDD280E64FDA08_6031_DP" | "COC(=O)NC(C(C)C)C(=O)OCCNC1CCCNC1" | 21 | "B8E727524D67CD59" |
"F042C8B9A2128191_2DB9F2A2E84A8851_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1=C(C=C(C=N1)Br)F" | 21 | "B8E727524D67CD59" |
"21AD9E3B59F94256_CA92349DE7357151_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1=COC(=N1)C2CC2" | 21 | "B8E727524D67CD59" |
"0316A289A7D4A7DF_8A40A3ADAA5A71B3_6031_DP" | "COC(=O)NC(C(C)C)C(=O)OCCC1(N)CCCCC1" | 21 | "B8E727524D67CD59" |
"1D1C05EF8015FD27_0F593CED1B891A33_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC12CCCC1OCC2" | 21 | "B8E727524D67CD59" |
"AAFAA6265262151D_EF58E67E34A4685D_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1(NCC(OC)C1)C" | 21 | "B8E727524D67CD59" |
"AAFAA6265262151D_9D0C27CD3DDB51C6_6031_DP" | "COC(=O)NC(C(C)C)C(=O)OCC1(NCC(OC)C1)C" | 21 | "B8E727524D67CD59" |
"374AFDB65F19BBDE_FBFD9CC4AB59CA79_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1=N[N](C(=C1)OC)C" | 21 | "B8E727524D67CD59" |
"CFF5D7300C3C3BB4_9E0A7C906B7A031C_6031_DP" | "COC(=O)NC(C(C)C)C(=O)OCCNC1CCNCC1" | 21 | "B8E727524D67CD59" |
"C408F5F296E93148_1638034B5EC4A9C2_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC2CC1(CCC1)CO2" | 21 | "B8E727524D67CD59" |
"D501FE886EA8D735_5FE621282FF10CAC_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCCC1=CN=C(N=C1)S" | 21 | "B8E727524D67CD59" |
"66EE135658B7380F_76296CD6955BE93E_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1=CC=N[N]1C(F)F" | 21 | "B8E727524D67CD59" |
"F6765ABF2ECB7DFB_2FB8B257F31B2238_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC(=C)C1=CC=CC=C1" | 21 | "B8E727524D67CD59" |
"81CDFD09DD285B68_F3DDDF5851A4D4E7_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1=C(C=CC(=C1)C)Br" | 21 | "B8E727524D67CD59" |
"8861D26284DAEC8D_E41F03C66E64FA42_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC(N)CC1=CN=CS1" | 21 | "B8E727524D67CD59" |
"8AF8A74C59730DB0_15216ECCE5AB7FB0_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1=C(N=N[N]1CC)Br" | 21 | "B8E727524D67CD59" |
"4596164DF51A58EF_37EA42F03F7ECA37_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1=C(N=C(OC)S1)Cl" | 21 | "B8E727524D67CD59" |
"5E819D1C59B8F1A8_49C7D9F4C22CBF5E_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC(CCCCCC)C" | 21 | "B8E727524D67CD59" |
"6B467155B2DEA35B_F6D434BD58149B08_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1=C(N=C(C=C1)F)Br" | 21 | "B8E727524D67CD59" |
"AD2D1AA6CA4BE020_6DD91380677FF832_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC12CCC(CC1)CC2" | 21 | "B8E727524D67CD59" |
"41A6AF25B0FBCE93_ABD331EEF6257E61_6031_DP" | "COC(=O)NC(C(C)C)C(=O)OCCC1(N)CCSCC1" | 21 | "B8E727524D67CD59" |
"D135DBCBA8934E38_73D9E49E3175C35B_6031_DP" | "COC(=O)NC(C(C)C)C(=O)OCCNC1=CC=CC=C1" | 21 | "B8E727524D67CD59" |
"6B00BE69BF42A5CE_6C06D45E7A85DA80_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OC[C@]12CCC[C@H]1NCC2" | 21 | "B8E727524D67CD59" |
"E83965FCFBD0C6B6_4D9C2CE3F9C5E6CE_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OC[C@@H]1C[C@H](CN)CCC1" | 21 | "B8E727524D67CD59" |
"DF220469E40A59D0_57297CBC8DBBC5FC_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC(ON)C1CCCC1" | 21 | "B8E727524D67CD59" |
"74583FE62873F93D_EFCD96D2D47B2697_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1N(C)C(CCC1)=O" | 21 | "B8E727524D67CD59" |
"3EAA6DD64804C352_F8C5707A7DF3634A_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCCCCCC(F)(F)F" | 21 | "B8E727524D67CD59" |
"396BC21AE2881023_B180C655A7115076_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC(N)CC1OCCO1" | 21 | "B8E727524D67CD59" |
"35EA8D5597626CDC_0800D1DD3FEFD486_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1=C(C=CC(=C1)Br)Cl" | 21 | "B8E727524D67CD59" |
"7398A01EB965F918_69C2982B091D84D8_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCCOC1=NC=CC=C1" | 21 | "B8E727524D67CD59" |
"704A8719B10FD069_69A26D710C889C30_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC(N)CC1CCCO1" | 21 | "B8E727524D67CD59" |
"B7E4C5D90EB5FB62_DB63205A9DD2F8CB_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1=NC(=CC(=C1)C)C" | 21 | "B8E727524D67CD59" |
"319B75CF0A5E6ACE_145E2A54A021F00D_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCCOC1=CC=CC=C1" | 21 | "B8E727524D67CD59" |
"65542278CD88AE5D_C40E4F56D62331C0_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCCCCCCCCC" | 21 | "B8E727524D67CD59" |
"F7D7441871B19D2B_D4755A03394DDCF9_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCCNC1=NN=C(N)[NH]1" | 21 | "B8E727524D67CD59" |
"3158F110D4584F1E_01F03DAE557BB802_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCCCC1=CN=CC=C1" | 21 | "B8E727524D67CD59" |
"82EC4EF0FBBA3202_F295DA38FCBD99E0_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1=CC=C(OC)C=C1" | 21 | "B8E727524D67CD59" |
"D439A292EE3230FE_349CA806FFED6F69_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1=C(N)C=CC(=C1)Br" | 21 | "B8E727524D67CD59" |
"6DC5286F0981E610_6552FAAC291E969F_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCCCC1CCCCC1" | 21 | "B8E727524D67CD59" |
"55760CF9CD9592CE_B4E19461D67CF9C0_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1=CC=CC(=C1)OC" | 21 | "B8E727524D67CD59" |
"5682006A977F415A_DFAF4687AC8B0EAB_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCCCC1=CC=NC=C1" | 21 | "B8E727524D67CD59" |
"8353614FF571A1A0_E248DF4FE2159CE7_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCCCC1=CC=CC=C1" | 21 | "B8E727524D67CD59" |
"4B2C1F24ED89D8FE_7BD5A74576B8F4D1_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1CC1(C2(C)CC2)C" | 21 | "B8E727524D67CD59" |
"AE1AED497A351951_4E6C1EAC73F92BAE_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCCC(N)C1CCCC1" | 21 | "B8E727524D67CD59" |
"CC890E987C9FF9EC_117990E531BFAAB3_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1C[C@H](C)O[C@@H](C1)C" | 21 | "B8E727524D67CD59" |
"87149A048755EDA2_2FD339EBE5BE426D_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1=C[N](N=C1)CCF" | 21 | "B8E727524D67CD59" |
"29FB8F561862F95A_2193973314A41452_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OC[C@H]1C2[C@H](N)CC(C1)C2" | 21 | "B8E727524D67CD59" |
"D73B415CF31F6B5F_ABB9C7E233EB7216_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC[N]1N=CC(=C1N)I" | 21 | "B8E727524D67CD59" |
"20E59774D0C397BB_E461CF3E9F674E1F_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1=C(CC)ON=C1C" | 21 | "B8E727524D67CD59" |
"225FB7500CF74EFD_6D943FF5B684A2C4_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCCC1=C(N=C(C)S1)C" | 21 | "B8E727524D67CD59" |
"B29C7FCCDD8A48AC_882D235767CBB0EF_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC[C@@H]1CC[C@@H](N)CC1" | 21 | "B8E727524D67CD59" |
"DF220469E40A59D0_E5B9B95F599B0980_6031_DP" | "COC(=O)NC(C(C)C)C(=O)OCC(ON)C1CCCC1" | 21 | "B8E727524D67CD59" |
"4811A0919C7198E4_B157E38E41D3F4C8_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1=NC=C(C(C)C)O1" | 21 | "B8E727524D67CD59" |
"9330EE388D0C15B1_2D6B8ED775B9073D_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1CC2CC1C3CC23" | 21 | "B8E727524D67CD59" |
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