product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"8C5C07A0CDB30296_3688143E58CF7EC6_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC34OC(C)C(C3)(N)C4" | 21 | "8F3229890AEE7886" |
"41C5E62EF7AAE460_464D4BFAEA9CC664_6031_DP" | "NC1(C2CCC(C1)CC2)C(=O)OCCC3=CC=C(O)C=C3" | 21 | "8F3229890AEE7886" |
"D53A1341B40008D6_0E10517C02AFDAF3_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCCC3(N)CCNCC3" | 21 | "8F3229890AEE7886" |
"49F9A3E89B8B988C_3BA6DE77A76BEC5E_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=NC(=CC=C3)CBr" | 21 | "8F3229890AEE7886" |
"355CC3F36B9134A3_946A69E17BAC4D76_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=C(COC)OC=N3" | 21 | "8F3229890AEE7886" |
"6BB8874E039FEBBB_A1EFF84AD87A3B55_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCCC3CC(C)(C)OC3" | 21 | "8F3229890AEE7886" |
"D934DBA100404B2E_62A15C84AAF6A554_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=C(ON=C3OC)C" | 21 | "8F3229890AEE7886" |
"E3BD9CECAD469E9D_1A59F8AE2E6053A9_6031_DP" | "NC1(C2CCC(C1)CC2)C(=O)OCCN3CCC[C@@H](N)C3" | 21 | "8F3229890AEE7886" |
"1DFAF12ADA5B534B_F6A7A7646EFF0C4B_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3OCC(C)(C)OC3" | 21 | "8F3229890AEE7886" |
"3F10353933DEA60C_56B404D2D670A0BF_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=C(C=C(C=C3)Br)I" | 21 | "8F3229890AEE7886" |
"745E92A63DA66C4F_FC04D31D9B7CD7C7_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3(CC)COCCN3" | 21 | "8F3229890AEE7886" |
"91A9DB58E788795C_22F151A1EADBD94B_6031_DP" | "NC1(C2CCC(C1)CC2)C(=O)OC[C@H]3CNCC(O3)(C)C" | 21 | "8F3229890AEE7886" |
"3226336BF9FFD91E_1023E090FBBC10E9_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3(C)CCCC3(F)F" | 21 | "8F3229890AEE7886" |
"4EA37EB675929C68_5A9CD8220F0B6749_6031_DP" | "NC1(C2CCC(C1)CC2)C(=O)OC[C@@H]3C[C@H]3C4CCNC4" | 21 | "8F3229890AEE7886" |
"81F298D3927AD2E9_EBA69142C1C0C6C1_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3COCCC3(F)F" | 21 | "8F3229890AEE7886" |
"B8CDA71C983EBD93_73A081B724FC05A8_6031_DP" | "NC1(C2CCC(C1)CC2)C(=O)OCC(=C3CCCNC3)F" | 21 | "8F3229890AEE7886" |
"116BC1568AF425DA_0DA00223C13F5A65_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3C4CCC(F)(F)C34" | 21 | "8F3229890AEE7886" |
"85FADB1EE86AD1F8_9463206498F3CDC8_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC34CCC(C)(C3)CO4" | 21 | "8F3229890AEE7886" |
"3AB46D9D39D65CAC_5A9661DF05367492_6031_DP" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=NC=CC(=C3)CN" | 21 | "8F3229890AEE7886" |
"6069D0047FC1A7B0_EABE0BF4460637A3_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=NC(=C(C=N3)N)C" | 21 | "8F3229890AEE7886" |
"CFC4E27F38B913F5_7C1A5F7F4B7FF1BF_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3(N)CCCC4CC34" | 21 | "8F3229890AEE7886" |
"AA6CEBA537603235_F4FF917D1E3C3A01_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3CC4(NCC3)CC4" | 21 | "8F3229890AEE7886" |
"DCFB6093ACC80793_87A86B2024D81A9F_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3CC4(C3)OCCO4" | 21 | "8F3229890AEE7886" |
"A5AF65627D871CEC_3547DEF5932C998C_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC34CCC(CC3)NC4" | 21 | "8F3229890AEE7886" |
"993AC10640BBBA56_5D363D7FD25CF5A2_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC34CC(C)(C3)OCC4" | 21 | "8F3229890AEE7886" |
"0A3763DDBED08B2A_744DEEB558B59D06_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC(C)(C)SCCC#C" | 21 | "8F3229890AEE7886" |
"4F97F5E23EC0AEB2_A4D4694E78F627BA_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3(CN=[N]#N)COC3" | 21 | "8F3229890AEE7886" |
"2AC855BDC759C388_9ECF4DCD1AF54ABA_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3CCNC(C)(C3)C" | 21 | "8F3229890AEE7886" |
"041E7D48CEDC5927_5D5EA94F295D50DE_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=C(Br)SC(=N3)CC" | 21 | "8F3229890AEE7886" |
"C264538DA20EC255_05CCA30766A4F1C3_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=C(SC)N=CC=C3" | 21 | "8F3229890AEE7886" |
"F606E08681220183_8D047222D99BBC82_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCCC3=NC=CC(=N3)C" | 21 | "8F3229890AEE7886" |
"01CFDC82AF4F8211_0F676D26A60C7681_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCCC(C)(C)C(C)(F)F" | 21 | "8F3229890AEE7886" |
"7463F891451C59ED_61AD927C3C83D3B8_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=CC=C[N]3C(F)F" | 21 | "8F3229890AEE7886" |
"A4CDDCFFC11F7F3D_CA3692E71326ADA8_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC34CC(F)(C3)CNC4" | 21 | "8F3229890AEE7886" |
"41BB1692BB104E9A_585C6638185DF179_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=NC(=C(C=C3)Cl)Cl" | 21 | "8F3229890AEE7886" |
"8B14C79DE98ECB9D_C51F87EE75FC4210_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCCC3CNCC(C)O3" | 21 | "8F3229890AEE7886" |
"A4A4F6CF9E6AE9D2_C68DFF05DDFCDFBD_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=CC(=C(C=C3)Cl)Cl" | 21 | "8F3229890AEE7886" |
"A4B3FA3CA7BB7132_2A39711FF177F4B9_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCCOC3CCSCC3" | 21 | "8F3229890AEE7886" |
"64E4B0857154ECAD_99CEBCE769EE5A1C_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3CCCCCCC3" | 21 | "8F3229890AEE7886" |
"148E5326884FE8FF_32FE1497F8C65B43_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC4(CN)CC3CC3C4" | 21 | "8F3229890AEE7886" |
"44A1E2D050819A8C_AA46CDDB12AC0BFF_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=C(C(=NC=C3)Br)Cl" | 21 | "8F3229890AEE7886" |
"BF145025C5120EDC_98C2C5328010A306_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OC[C@H]4[C@H]3CNC[C@H]3OC4" | 21 | "8F3229890AEE7886" |
"CFCD72C05F84D11C_70614597D2F4D5E3_6031_DP" | "NC1(C2CCC(C1)CC2)C(=O)OCC(C(OC(C)C)=O)N" | 21 | "8F3229890AEE7886" |
"4CE6DA8D02A1EA63_42ABF398BFE2E5B9_6031_DP" | "NC1(C2CCC(C1)CC2)C(=O)OC[C@H]3CCC[C@@H](CN)C3" | 21 | "8F3229890AEE7886" |
"E708AD01EE50A9A4_0A3E2BEFA338FE6B_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCCCCC[S](C)(=O)=O" | 21 | "8F3229890AEE7886" |
"8103A16F20CC993D_D329CA3EDE7DD7BD_6031_DP" | "NC1(C2CCC(C1)CC2)C(=O)OC[C@H]4C[C@H]3CC[C@H](N3)C4" | 21 | "8F3229890AEE7886" |
"B16A911BAC175766_467DD1A76897A823_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3CNCC(C)(C)C3" | 21 | "8F3229890AEE7886" |
"CCAE3C75321CAC49_FB867E6BBA086F8F_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OC[C@H]3OC(C)(CNC3)C" | 21 | "8F3229890AEE7886" |
"CCAE3C75321CAC49_99E8509CF9B3A9C7_6031_DP" | "NC1(C2CCC(C1)CC2)C(=O)OC[C@@H]3CNCC(O3)(C)C" | 21 | "8F3229890AEE7886" |
"54CAB442AB875174_35C8A2E287F5E7E2_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=C(C(=NO3)OC)Br" | 21 | "8F3229890AEE7886" |
"1AE506FBD8A7600C_09408D45CC00BAA0_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=C(C=CC(=C3)I)F" | 21 | "8F3229890AEE7886" |
"41C158BD22A46197_AB51652D797BC002_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCCCN(C(OC)=O)C" | 21 | "8F3229890AEE7886" |
"F6395EB4402BC504_E4D266E4F19AC33C_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCCOC(N(CC)C)=O" | 21 | "8F3229890AEE7886" |
"3D4B0A0B4C59FF50_801400F95818F3BB_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCCOC(C(C)C)CN" | 21 | "8F3229890AEE7886" |
"7F9009182885405E_C36C5A18B00A439C_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCCC[S](=O)(=O)CCBr" | 21 | "8F3229890AEE7886" |
"B8094C3BD15FE99E_6CD6C7FBB33475FA_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCCC3N(C)CCOC3" | 21 | "8F3229890AEE7886" |
"91A9DB58E788795C_6451D0CE9E9CAD9D_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OC[C@@H]3OC(C)(CNC3)C" | 21 | "8F3229890AEE7886" |
"ED886D9D8277AB8E_B0E9B6173798DE84_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC[C@@H]3C[C@H]4CC[C@@H]3C4" | 21 | "8F3229890AEE7886" |
"D77AB53F38C6098E_58509C8864E760A6_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=C(C=NC=C3F)F" | 21 | "8F3229890AEE7886" |
"0CE6484D03A9633A_8E4116B5C64D5ED4_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCCN3CCC(N)CC3" | 21 | "8F3229890AEE7886" |
"82CA8365D359FA32_497467260B3D6D14_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3CC[S](=O)(=O)CC3" | 21 | "8F3229890AEE7886" |
"0BFC2CAD10632C1F_73C6F33902608DE7_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=C(N=C(CC)O3)C" | 21 | "8F3229890AEE7886" |
"7A17F6C3622DAD00_04C81911F5B3DD94_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=CSC4=NC=C[N]34" | 21 | "8F3229890AEE7886" |
"09A6DBBD93F5E933_B03D9410B6B5F273_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCCN[S](N(C)C)(=O)=O" | 21 | "8F3229890AEE7886" |
"1A05B122444FCEC6_0E3B9E0401C2397E_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC[N]3N=CC(=C3C)N" | 21 | "8F3229890AEE7886" |
"E466F1117E9A30E0_75BB7F811308F6F3_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC(C3=NN=C[N]3C)N" | 21 | "8F3229890AEE7886" |
"FF28DBDD262A2526_D939C4AA2A7D3779_6031_DP" | "NC1(C2CCC(C1)CC2)C(=O)OCC3CC34CCNCC4" | 21 | "8F3229890AEE7886" |
"64009FF4BC80465C_D239354CD6DFE603_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=C(C)C(=CC=C3)Br" | 21 | "8F3229890AEE7886" |
"DA40542C5E8DD170_A636CE0CD3440AB8_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=C(C)C=CC=C3Cl" | 21 | "8F3229890AEE7886" |
"9ADC6B8949BFC223_17658FF8610042BE_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=C(N)C(=CC=C3)Cl" | 21 | "8F3229890AEE7886" |
"EE312D528D327F8C_0FBA5C8F4043B3B9_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCCC3=CC=N[N]3CC" | 21 | "8F3229890AEE7886" |
"774C5DB60C069FA6_466B243451DA7E16_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCCCC3CCOCC3" | 21 | "8F3229890AEE7886" |
"0EAC8ABC1F3669CF_0411ED7DF4216EA1_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3(C)CCCCCC3" | 21 | "8F3229890AEE7886" |
"733FF73DC559E996_03E17B6754B3B22C_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCCOCCOCCCl" | 21 | "8F3229890AEE7886" |
"C0A44B2B5F88B6EF_3E7968B317BB7A85_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCCSC3=N[NH]C(=N3)N" | 21 | "8F3229890AEE7886" |
"3A235750FF3167C0_A9EEE6BA0E525E3E_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCCC3(CN)CCCC3" | 21 | "8F3229890AEE7886" |
"D0BF835A938FF654_91E9463285F81482_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=NC(=C(S3)C)OC" | 21 | "8F3229890AEE7886" |
"6335160CD717449F_7759E7FA8263ACC6_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3(C(OC)=O)CNC3" | 21 | "8F3229890AEE7886" |
"A3B5BAB5A9175063_7FD4089F34999CC3_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC4CCC3(CC3)CC4" | 21 | "8F3229890AEE7886" |
"09508328F21C6116_2A3B4362FF9DA4D8_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3(C)CN(C3)C4CC4" | 21 | "8F3229890AEE7886" |
"E768C318F9C3430D_B74DB79914D8062D_6031_DP" | "NC1(C2CCC(C1)CC2)C(=O)OCC(C(OC)=O)CNC" | 21 | "8F3229890AEE7886" |
"6A52A45319A0E9E2_532085C72E1D267E_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCCN3C(=O)CNC3=O" | 21 | "8F3229890AEE7886" |
"0608F2B93B7E132B_013D80BC22066755_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC(C)(C)[N]3C=CN=C3" | 21 | "8F3229890AEE7886" |
"3AB46D9D39D65CAC_59D6417AB2DC118A_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=NC=CC(=C3)CN" | 21 | "8F3229890AEE7886" |
"7FD72997A904C52B_BA4C6F81C1198BA4_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=C(C)C=C(C=C3)Cl" | 21 | "8F3229890AEE7886" |
"F0B52228AAEE39B8_D389DFDF6ACDC583_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCCNC3=NC=CN=C3" | 21 | "8F3229890AEE7886" |
"AD923073802E8D95_188F0E54B69D1BC1_6031_DP" | "NC1(C2CCC(C1)CC2)C(=O)OCC3(COC)CCNC3" | 21 | "8F3229890AEE7886" |
"62E2E35028ACFE0B_741DF5C48DF1CCA1_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3(C(OC)=O)COC3" | 21 | "8F3229890AEE7886" |
"A2BC8E4F00EA76AC_5C3B671B67FDCDC4_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3(CN)CCCCC3" | 21 | "8F3229890AEE7886" |
"D9D8863CB0D7C5D9_21BBF34EC1952583_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=NC(=CS3)C4CC4" | 21 | "8F3229890AEE7886" |
"B16A911BAC175766_DFC3E7EF058A5AFE_6031_DP" | "NC1(C2CCC(C1)CC2)C(=O)OCC3CNCC(C3)(C)C" | 21 | "8F3229890AEE7886" |
"91C87C22309250C7_A14E31793F2631DF_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=C(N)C=CC=C3Br" | 21 | "8F3229890AEE7886" |
"A8C39982F5E76992_627FE2EECC14D11E_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3CC4C(C3)C4(F)F" | 21 | "8F3229890AEE7886" |
"C9CC8F513DB16E56_3626711AC46A669E_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3CCC(NC)CC3" | 21 | "8F3229890AEE7886" |
"6ADEE51DC51A26CB_2BD7C119FE3BF287_6031_DP" | "NC1(C2CCC(C1)CC2)C(=O)OCCC3=C(N)C=CN=C3" | 21 | "8F3229890AEE7886" |
"E1EB9BBA6E56B987_728819938279C55C_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3(CCOCC3)C=C" | 21 | "8F3229890AEE7886" |
"48782C49230774C8_5D35449AC74FA463_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCCC3=CC=C(N)C=C3" | 21 | "8F3229890AEE7886" |
"6F477A85B7C3FC2F_848106BC9FE56ADA_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC4CNC3(CCC3)C4" | 21 | "8F3229890AEE7886" |
"1182766D2AA12D56_A73811D87EA3E748_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCCN3CCC(CC3)=O" | 21 | "8F3229890AEE7886" |
"792F0EE5D67CB498_0D6300B12BD18B22_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3(OC)CCNCC3" | 21 | "8F3229890AEE7886" |
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