product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"F5453A1C0FF4E727_5ED57CA6EB645AB3_6031_UN" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(C)[N](N=C3)C" | 21 | "DAC2E62A2A9F4109" |
"28549CD205042D21_4A59AC42B3FB4F5E_6031_UN" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(CC(C)C)CC3" | 21 | "DAC2E62A2A9F4109" |
"93CEF18E8B736396_24FF2C41853AD10D_6031_UN" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(CCCC)(C)N" | 21 | "DAC2E62A2A9F4109" |
"86BD42F60D86681A_48244E9A1C384682_6031_UN" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(C)(C)CC(=N)N" | 21 | "DAC2E62A2A9F4109" |
"B0B7254B4149D2CA_196D35649AFBA04C_6031_UN" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC[C@@H]3C[C@H](N)CC3" | 21 | "DAC2E62A2A9F4109" |
"AF7EF316FD74CFEE_88763DB7F1AF7A74_6031_UN" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@H]3NC[C@H](C)CC3" | 21 | "DAC2E62A2A9F4109" |
"9C74A3EC7A7B6AA0_D79FB7D7A86A1D98_6031_UN" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CCCC(=O)C3" | 21 | "DAC2E62A2A9F4109" |
"4CCF129E0F1303F9_3CC4A0CD34488CE0_6031_UN" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCC3CCC(C)O3" | 21 | "DAC2E62A2A9F4109" |
"9CE4C998B9E32598_2A06AA8CB27AD80D_6031_UN" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CCSC3(C)C" | 21 | "DAC2E62A2A9F4109" |
"B3DE3BF32CAB477A_9A34448D0827BAC7_6031_UN" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(F)CCCOC3" | 21 | "DAC2E62A2A9F4109" |
"A4A76896508830D6_A590E4A902464643_6031_UN" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CCC(C)(C)N3" | 21 | "DAC2E62A2A9F4109" |
"CB55CBAE2113835F_BB20613EA97F332C_6031_UN" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4CCC3(CC3)C4" | 21 | "DAC2E62A2A9F4109" |
"85CAAD149AEE02A0_0241D6B82659CB46_6031_UN" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCCCOCC#C" | 21 | "DAC2E62A2A9F4109" |
"91A8EB34E9EED560_92AAE1513E6CF02D_6031_UN" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCOCCC3CC3" | 21 | "DAC2E62A2A9F4109" |
"AEA89FBBFF2C65E3_DCE6035EA78278E8_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2COC(C)(C)O2" | 21 | "79446391EAEAB890" |
"91E180F9B994D8B3_C5D948CF106A7AEF_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCCCCCCBr" | 21 | "79446391EAEAB890" |
"35BE4E860CE8A3F8_75E5851333BD6E01_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCNC2CCCC2" | 21 | "79446391EAEAB890" |
"FFEEF6F91574DA09_7971AB1FBAE19D34_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCC2CCCN2C" | 21 | "79446391EAEAB890" |
"7E60CBD4899ED767_6FF10C5F685DFAAE_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCC2CCCCC2" | 21 | "79446391EAEAB890" |
"5097C181B1B537B3_28DD6635B44E0E88_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCCC2N" | 21 | "79446391EAEAB890" |
"912F23856A0FC4FC_51926AC323CBDCE1_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=CC(=C2)N" | 21 | "79446391EAEAB890" |
"4FAE243D6F7FB209_F0C831713AD5DB20_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCN2CCNC2=O" | 21 | "79446391EAEAB890" |
"86FC9503C7BFEA84_6801626B1EDA6AE0_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(C)CCCN" | 21 | "79446391EAEAB890" |
"8C62B966AB97F3A2_780C9123BF4C43A1_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N=C(C)S2)C" | 21 | "79446391EAEAB890" |
"EC1313DD78AE6CC7_D3A46CD18174864E_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCNCCCCC" | 21 | "79446391EAEAB890" |
"14675F27925F1C3A_8E19AE38C2CB70DB_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=CC=C2)Cl" | 21 | "79446391EAEAB890" |
"078EBB07789AA1AF_39A9318219648511_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2CCC(N)CC2" | 21 | "79446391EAEAB890" |
"37F4B30F09A54DF1_7067C584A0F9C27D_6031_DP" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=C(N)C=C2" | 21 | "79446391EAEAB890" |
"5BF44DBA06414947_AC248F7842D4DA11_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=NC=C2)Cl" | 21 | "79446391EAEAB890" |
"37DF8241EA4ABBB9_DF73ADCADE2A0AC7_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2(N)CCCCC2" | 21 | "79446391EAEAB890" |
"1CB4092F9B67D422_1238A4632D353FAD_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC=C[N]2CC" | 21 | "79446391EAEAB890" |
"F3C09FD2EE3017CC_FFFE2CAC066E105C_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCC2=NC=CN=C2" | 21 | "79446391EAEAB890" |
"4982469156FD4B03_42FA676FB599BE6B_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2CCN(C)CC2" | 21 | "79446391EAEAB890" |
"C46A502A96FE0D57_3F80CDBB00A17150_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCOCCC(C)C" | 21 | "79446391EAEAB890" |
"42AF5F86E2D16828_57E78CF15FC9F453_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCN2CCOC2=O" | 21 | "79446391EAEAB890" |
"EFB42C1FD2E91E44_7A175C0DF7BF86CF_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC=C[N]2C=C" | 21 | "79446391EAEAB890" |
"B0FB54E237AC7212_7B91BC55AA0B2356_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC[N]2C=C(N)C=N2" | 21 | "79446391EAEAB890" |
"DC344D062A7B8B10_623B7C79CE0D4F72_6031_DP" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2NC(OC2)(C)C" | 21 | "79446391EAEAB890" |
"3E9A2CE5CA9F2AA0_8D40C00551DFE021_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=C([NH]N=C2C)C" | 21 | "79446391EAEAB890" |
"982131553EDAAED0_2543943D0272EF16_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC=C([N]2C)Cl" | 21 | "79446391EAEAB890" |
"BFFD9BF1BCF4F3A9_8BF8F64F6FB05B65_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2COC(C)(C)O2" | 21 | "79446391EAEAB890" |
"3507A3BD0ECA11FA_C5D013B65C4EF85E_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC(NC(C)C)(C)C" | 21 | "79446391EAEAB890" |
"AFE59C9A43EE1861_496F283C020BD8F0_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC[N]2N=C(N)C=C2" | 21 | "79446391EAEAB890" |
"1C6D5091E92C8B2B_5F18C1F6DDA70A48_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCCC2CCCN2" | 21 | "79446391EAEAB890" |
"65EECBB4518601AB_770D4C771E59A090_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCNCC(C)(C)C" | 21 | "79446391EAEAB890" |
"21DDE2E744BD64B3_D517D509125636C1_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=CSC(=N2)CC" | 21 | "79446391EAEAB890" |
"3DFBF816660A6A3D_8CAA340EFFCCFCAB_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCC[N]2C=CC=N2" | 21 | "79446391EAEAB890" |
"0B2F71DD12734258_B0852F2F2AFA69D0_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=C(C)C=N2" | 21 | "79446391EAEAB890" |
"90BFDCA18E6B47D8_4558D1293437B928_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCCC2=C[NH]C=N2" | 21 | "79446391EAEAB890" |
"C8033E7E169D4E54_45864923AF3991F0_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC[N]2N=C(N)N=C2" | 21 | "79446391EAEAB890" |
"FB1478468B198001_D4CC517E71136304_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC(CC(C)C)(C)N" | 21 | "79446391EAEAB890" |
"4CC467B16368E3AA_2CB407542F2115B6_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2CCN(CC)C2" | 21 | "79446391EAEAB890" |
"FF768E699784011C_52273BC8F75D608E_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCCOCC(C)C" | 21 | "79446391EAEAB890" |
"B19CA922C3A4A0D9_5C3C2070F702D7CF_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCCNC(C)(C)C" | 21 | "79446391EAEAB890" |
"2CA2170F7193A308_B8520A87FC5E3A7A_6031_DP" | "CC(C)N1N=C(CCC1=O)C(=O)OCC23CC(CNC2)C3" | 21 | "79446391EAEAB890" |
"983FB44F01448817_C90B9032F6EAE449_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2(CC2)C(F)(F)F" | 21 | "79446391EAEAB890" |
"285363B31FFFD79C_432DDAD364B61D1E_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC(N)C2=CC=CO2" | 21 | "79446391EAEAB890" |
"458CCA1BCD461591_AE266B27B3468C84_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCC(CCC)CN" | 21 | "79446391EAEAB890" |
"1464F9ED372C129A_D03AC5E79E00A2D8_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCN2CCSCC2" | 21 | "79446391EAEAB890" |
"5C186C5B9FD4D436_476633253F8E69CF_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC(C(OCC)=O)C" | 21 | "79446391EAEAB890" |
"A97B38D9F48C2D61_EBDB795940FDDD05_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC(C)CC(C)(C)N" | 21 | "79446391EAEAB890" |
"CDBC36D8992CFECF_22E6CD23F6C409D0_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC(C(C)(C)N)(C)C" | 21 | "79446391EAEAB890" |
"2B4471F5C67A84EC_3CAD2479C4BE5F27_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N)N=CC=N2" | 21 | "79446391EAEAB890" |
"C96415E0AB462183_DF1BA2DF1733D41B_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=NN=C([N]2C)S" | 21 | "79446391EAEAB890" |
"F406383C3A4533AE_7F0E4A7DCE562722_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2C(C)(C)C2(C)C" | 21 | "79446391EAEAB890" |
"0C2AEDBE29734BA1_5D6A28E074D98BB5_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=C(O2)C)C" | 21 | "79446391EAEAB890" |
"D75C0D69FAF25328_34F8C062A6257A08_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCC2CSCCN2" | 21 | "79446391EAEAB890" |
"DA010BA5CD28D87D_E9F90AFC84B2A6C4_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC(N)C2COCC2" | 21 | "79446391EAEAB890" |
"AD2C91036497581C_C00EFAA392F0C682_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCCCNC2CC2" | 21 | "79446391EAEAB890" |
"BA3B45AFC90C978A_3B182A026A56A056_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C)OC(=C2)C" | 21 | "79446391EAEAB890" |
"B7B1326FF62E9E23_4DAB9F6805BAF76B_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2(C)CCCCC2" | 21 | "79446391EAEAB890" |
"4EE49E121D37B719_6895BA691380773C_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OC2=C(C)OC=CC2=O" | 21 | "79446391EAEAB890" |
"C3FE49DB352910F3_D801F7A5C1C511D6_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C)C=CN=C2" | 21 | "79446391EAEAB890" |
"36D163EC70DDCC53_5634F90B8838F202_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CC=N[N]2C" | 21 | "79446391EAEAB890" |
"A8AED6EC758FC8F6_276CFD4C5F1E2168_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2CC[C@H](N)CC2" | 21 | "79446391EAEAB890" |
"AB9850400A6AD140_701ABBAC6CDC2021_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCC2(CN)CCC2" | 21 | "79446391EAEAB890" |
"5397AF8730CA9CCE_C8706872669A9E55_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=C(N)C=N2" | 21 | "79446391EAEAB890" |
"8DF4C221B57BEAE0_0E0735189E9FED6B_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCC2CNCCC2" | 21 | "79446391EAEAB890" |
"4451D547627ED224_603339358A7C0B57_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCC2=NC=C[N]2C" | 21 | "79446391EAEAB890" |
"3E1B63B05169DDAA_965102ADB949B8AC_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2OCC(C)NC2" | 21 | "79446391EAEAB890" |
"084A4F0D4BA35B84_6BB49F8D8D814627_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=N[N]2C)C" | 21 | "79446391EAEAB890" |
"57A2D7B51F6B445F_E6D7A9720485F59E_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=C([NH]2)C)C" | 21 | "79446391EAEAB890" |
"C5D3A28703E58E43_FA36FD980335C0E4_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCCC[S](C)(=O)=O" | 21 | "79446391EAEAB890" |
"BCDCD2F3E191B9AC_37975B699704A80F_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N)N=CN=C2" | 21 | "79446391EAEAB890" |
"BA9EF21FAA2F835D_F8B51A03A9787391_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=CC(=N2)C" | 21 | "79446391EAEAB890" |
"E98FCEC4B15BF52E_F6BB3EEC1AE8D37A_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC(CC(CC)N)C" | 21 | "79446391EAEAB890" |
"AD47C8F544AEA741_B00937003625690B_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2(N)CCNCC2" | 21 | "79446391EAEAB890" |
"3E2BA2182981DCF8_EF85FBAC34E4528A_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC(CC(C)(C)C)N" | 21 | "79446391EAEAB890" |
"5FAB3C08473FC18A_55951EF9736CE613_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCN(C)C2" | 21 | "79446391EAEAB890" |
"280CA3E05FBC0284_DBB2A208E759837D_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCCC(N(C)C)=O" | 21 | "79446391EAEAB890" |
"856967B8135E83DD_DDA2C67380A74A06_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCNCC(F)(F)F" | 21 | "79446391EAEAB890" |
"F7057BC9A5185C34_AC0D3A04D620D6F7_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCOC2CCCC2" | 21 | "79446391EAEAB890" |
"DB6801401DFC3F88_A21340118349641A_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=NN=C(C)[N]2C" | 21 | "79446391EAEAB890" |
"CB4AED76C628EA8A_139566D8458A8E02_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC(CC)(CC)CN" | 21 | "79446391EAEAB890" |
"228AC8F3AD10F2F2_F359F1B2BA060236_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC=CC(=C2)Cl" | 21 | "79446391EAEAB890" |
"C166133DFCE3A58B_A62A4BBC0870FF2E_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCC2=NC=CC=C2" | 21 | "79446391EAEAB890" |
"D72673DCCE2AEE0B_4B2B648B72D1DB23_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC(NC)C(C)(C)C" | 21 | "79446391EAEAB890" |
"11999BA37D4BF391_F1739E3EE14A2E11_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCNC(OCC)=O" | 21 | "79446391EAEAB890" |
"AC6D3179443F6E51_8D36C1FC21B78997_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2(C)CCCNC2" | 21 | "79446391EAEAB890" |
"F8E5CEB66D1DB73E_45B5F70BDE77F2AB_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCC(COC)(C)N" | 21 | "79446391EAEAB890" |
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