product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"D9C6D0ADCBF9F0F2_E095A27C90D78DCE_6031_UN" | "C[S](=O)(=O)C1=C(SC=C1)C(=O)OCC2=C(C)C(=CC=C2)Br" | 21 | "BD9EBEB94CE6134B" |
"04AC02D494C18F31_949A593C954C6175_6031_UN" | "C[S](=O)(=O)C1=C(SC=C1)C(=O)OCC2=C(C)C=CC=C2Cl" | 21 | "BD9EBEB94CE6134B" |
"095EA650045ADCA0_25C918C827082973_6031_UN" | "C[S](=O)(=O)C1=C(SC=C1)C(=O)OCC2=C(N)C(=CC=C2)Cl" | 21 | "BD9EBEB94CE6134B" |
"23F9CD34C6707F36_3D16CBBF064BD874_6031_UN" | "C[S](=O)(=O)C1=C(SC=C1)C(=O)OCCC2=CC=N[N]2CC" | 21 | "BD9EBEB94CE6134B" |
"5AFDD679D3F5BCCB_74C7B30417D215DB_6031_UN" | "C[S](=O)(=O)C1=C(SC=C1)C(=O)OCCCC2CCOCC2" | 21 | "BD9EBEB94CE6134B" |
"088578658E415852_36BD7A4DB229056C_6031_UN" | "C[S](=O)(=O)C1=C(SC=C1)C(=O)OCC2(C)CCCCCC2" | 21 | "BD9EBEB94CE6134B" |
"6B3F4AB43249EEC2_314DEC5712BBD9E1_6031_UN" | "C[S](=O)(=O)C1=C(SC=C1)C(=O)OCCOCCOCCCl" | 21 | "BD9EBEB94CE6134B" |
"E0F391492E2B203F_0CD5FF8351B31148_6031_UN" | "C[S](=O)(=O)C1=C(SC=C1)C(=O)OCCSC2=N[NH]C(=N2)N" | 21 | "BD9EBEB94CE6134B" |
"2C4A776E35166E2D_9B42718A485A35F3_6031_UN" | "C[S](=O)(=O)C1=C(SC=C1)C(=O)OCCC2(CN)CCCC2" | 21 | "BD9EBEB94CE6134B" |
"D4A04213A28989DF_A345D102C3F07F4F_6031_UN" | "C[S](=O)(=O)C1=C(SC=C1)C(=O)OCC2=NC(=C(S2)C)OC" | 21 | "BD9EBEB94CE6134B" |
"C0B262281F973D4C_45F570CAC46BC70B_6031_UN" | "C[S](=O)(=O)C1=C(SC=C1)C(=O)OCC2(C(OC)=O)CNC2" | 21 | "BD9EBEB94CE6134B" |
"2DCA6D8668C43674_4D789FAF7291F70E_6031_UN" | "C[S](=O)(=O)C1=C(SC=C1)C(=O)OCC3CCC2(CC2)CC3" | 21 | "BD9EBEB94CE6134B" |
"2E690AE1F446E0E6_1897D452B995CF15_6031_UN" | "C[S](=O)(=O)C1=C(SC=C1)C(=O)OCC2(C)CN(C2)C3CC3" | 21 | "BD9EBEB94CE6134B" |
"DEABFB30E1DB475B_85E120A952D06DE0_6031_DP" | "C[S](=O)(=O)C1=C(SC=C1)C(=O)OCC(C(OC)=O)CNC" | 21 | "BD9EBEB94CE6134B" |
"BEE115DF7E4D1A93_618C12F768154DB3_6031_UN" | "C[S](=O)(=O)C1=C(SC=C1)C(=O)OCCN2C(=O)CNC2=O" | 21 | "BD9EBEB94CE6134B" |
"EAC5DA6C028C05D2_3391178C640E0C98_6031_UN" | "C[S](=O)(=O)C1=C(SC=C1)C(=O)OCC(C)(C)[N]2C=CN=C2" | 21 | "BD9EBEB94CE6134B" |
"7CC016EFA7643A71_6B7AD64AF4D47A47_6031_UN" | "C[S](=O)(=O)C1=C(SC=C1)C(=O)OCC2=NC=CC(=C2)CN" | 21 | "BD9EBEB94CE6134B" |
"219CFAB0A0BA47BF_88E0F8B18711E069_6031_UN" | "C[S](=O)(=O)C1=C(SC=C1)C(=O)OCC2=C(C)C=C(C=C2)Cl" | 21 | "BD9EBEB94CE6134B" |
"AF47A845CCD70C54_E12548EF2CC5AE4E_6031_UN" | "C[S](=O)(=O)C1=C(SC=C1)C(=O)OCCNC2=NC=CN=C2" | 21 | "BD9EBEB94CE6134B" |
"3F2FC4C5A14FBDB2_2A239964F095700C_6031_DP" | "C[S](=O)(=O)C1=C(SC=C1)C(=O)OCC2(COC)CCNC2" | 21 | "BD9EBEB94CE6134B" |
"68B790A1251B1B0F_46B162F4CBF9A76C_6031_UN" | "C[S](=O)(=O)C1=C(SC=C1)C(=O)OCC2(C(OC)=O)COC2" | 21 | "BD9EBEB94CE6134B" |
"E84B0C7D62BF3520_6E97F02B21F5A609_6031_UN" | "C[S](=O)(=O)C1=C(SC=C1)C(=O)OCC2(CN)CCCCC2" | 21 | "BD9EBEB94CE6134B" |
"DA5A3FF2B7B32C33_1317647E879D4E4E_6031_UN" | "C[S](=O)(=O)C1=C(SC=C1)C(=O)OCC2=NC(=CS2)C3CC3" | 21 | "BD9EBEB94CE6134B" |
"79897C7D0844143B_ED6F70DF43823133_6031_DP" | "C[S](=O)(=O)C1=C(SC=C1)C(=O)OCC2CNCC(C2)(C)C" | 21 | "BD9EBEB94CE6134B" |
"7C374EF7F6B4A308_93E2A649792E5A12_6031_UN" | "C[S](=O)(=O)C1=C(SC=C1)C(=O)OCC2=C(N)C=CC=C2Br" | 21 | "BD9EBEB94CE6134B" |
"427D0EA04B380F48_50D375DE8A1CBAD3_6031_UN" | "C[S](=O)(=O)C1=C(SC=C1)C(=O)OCC2CC3C(C2)C3(F)F" | 21 | "BD9EBEB94CE6134B" |
"4033EF8F1925607C_048AE62A82620D53_6031_UN" | "C[S](=O)(=O)C1=C(SC=C1)C(=O)OCC2CCC(NC)CC2" | 21 | "BD9EBEB94CE6134B" |
"1DE0F6F312A0B357_197B5629B833994A_6031_DP" | "C[S](=O)(=O)C1=C(SC=C1)C(=O)OCCC2=C(N)C=CN=C2" | 21 | "BD9EBEB94CE6134B" |
"14FEFF76F6DBF652_40248EA3C471AE91_6031_UN" | "C[S](=O)(=O)C1=C(SC=C1)C(=O)OCC2(CCOCC2)C=C" | 21 | "BD9EBEB94CE6134B" |
"9C3BDEE4F9F7692C_6F99D3AA8147CFAE_6031_UN" | "C[S](=O)(=O)C1=C(SC=C1)C(=O)OCCC2=CC=C(N)C=C2" | 21 | "BD9EBEB94CE6134B" |
"BDD9FD04B2DF1EB9_B62D918CD9ED0117_6031_UN" | "C[S](=O)(=O)C1=C(SC=C1)C(=O)OCC3CNC2(CCC2)C3" | 21 | "BD9EBEB94CE6134B" |
"BE645AC429ECB43A_959486E838AB8C85_6031_UN" | "C[S](=O)(=O)C1=C(SC=C1)C(=O)OCCN2CCC(CC2)=O" | 21 | "BD9EBEB94CE6134B" |
"10900725D9677CDA_3FCF97816DD9E0EF_6031_UN" | "C[S](=O)(=O)C1=C(SC=C1)C(=O)OCC2(OC)CCNCC2" | 21 | "BD9EBEB94CE6134B" |
"56B74DB76CD19370_3901A06FA04DB509_6031_UN" | "C[S](=O)(=O)C1=C(SC=C1)C(=O)OCCC(F)(F)C(F)(F)F" | 21 | "BD9EBEB94CE6134B" |
"75E6D3E7D934F77B_1A7BD69E11A76DA4_6031_UN" | "C[S](=O)(=O)C1=C(SC=C1)C(=O)OCC2=NN=C(S2)C3CC3" | 21 | "BD9EBEB94CE6134B" |
"7310F000AD331C3E_461CA5EBDEB92D7C_6031_UN" | "C[S](=O)(=O)C1=C(SC=C1)C(=O)OCC2=C(C)C(=CC=C2)Cl" | 21 | "BD9EBEB94CE6134B" |
"10900725D9677CDA_4C04783B4F9948D0_6031_DP" | "C[S](=O)(=O)C1=C(SC=C1)C(=O)OCC2(OC)CCNCC2" | 21 | "BD9EBEB94CE6134B" |
"5E261564B4A35FEE_1C74C0C9F2D384DA_6031_UN" | "C[S](=O)(=O)C1=C(SC=C1)C(=O)OCC2=NC(=CC(=C2)Cl)Cl" | 21 | "BD9EBEB94CE6134B" |
"97FC60BE78A2BC6D_ED58277C6925A2AE_6031_UN" | "C[S](=O)(=O)C1=C(SC=C1)C(=O)OCC2=CSC(=N2)COC" | 21 | "BD9EBEB94CE6134B" |
"428930BAD4C62698_B90722433ACD473E_6031_UN" | "C[S](=O)(=O)C1=C(SC=C1)C(=O)OCC(CCCC)CC#C" | 21 | "BD9EBEB94CE6134B" |
"EEF5FEADD7BB0932_D0F38224F547FBDF_6031_UN" | "C[S](=O)(=O)C1=C(SC=C1)C(=O)OCC(C(N)C2CC2)(F)F" | 21 | "BD9EBEB94CE6134B" |
"A68FDCCDA6A33C5F_C6FB78274622632B_6031_UN" | "C[S](=O)(=O)C1=C(SC=C1)C(=O)OCC2CCC(CI)OC2" | 21 | "BD9EBEB94CE6134B" |
"5A62CCFCF74D726B_E26C08D8E76F1DB3_6031_UN" | "C[S](=O)(=O)C1=C(SC=C1)C(=O)OCC2(N)C[S](CC2)(=O)=O" | 21 | "BD9EBEB94CE6134B" |
"50CA6B2FA62E3CA7_733C4DFB70080325_6031_UN" | "C[S](=O)(=O)C1=C(SC=C1)C(=O)OCC2=C(OC=N2)C(F)F" | 21 | "BD9EBEB94CE6134B" |
"DDDF282880809E5F_BE6CFCD8C5F17B03_6031_UN" | "C[S](=O)(=O)C1=C(SC=C1)C(=O)OCC2C3CNC2CCC3" | 21 | "BD9EBEB94CE6134B" |
"C1D63BFA2391C476_CAEBAEDEBC049010_6031_UN" | "C[S](=O)(=O)C1=C(SC=C1)C(=O)OCC2CCN(CCN)C2" | 21 | "BD9EBEB94CE6134B" |
"839D51F661B33AAE_FBF8E843F5B6F801_6031_UN" | "C[S](=O)(=O)C1=C(SC=C1)C(=O)OCC(=C2CNCCC2)F" | 21 | "BD9EBEB94CE6134B" |
"017B42BE16545BB5_EDBF085044B32583_6031_UN" | "C[S](=O)(=O)C1=C(SC=C1)C(=O)OCC2=C(N=CC(=C2)Cl)Cl" | 21 | "BD9EBEB94CE6134B" |
"73F15A6B8F260EE2_51C965B00242FF35_6031_UN" | "C[S](=O)(=O)C1=C(SC=C1)C(=O)OCC(C)(C)CNC2CC2" | 21 | "BD9EBEB94CE6134B" |
"FADA4450606CB708_59D58D4C0E35D567_6031_UN" | "C[S](=O)(=O)C1=C(SC=C1)C(=O)OC[C@H]2O[C@H](OC)CNC2" | 21 | "BD9EBEB94CE6134B" |
"761D2711E980BCFA_D28271742A2972C4_6031_UN" | "C[S](=O)(=O)C1=C(SC=C1)C(=O)OC[C@H]2CC[C@@H](N(C)C)C2" | 21 | "BD9EBEB94CE6134B" |
"EF5A5ACD9850D574_D8B6055B8FB2DC65_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3COC(C)(C)O3" | 21 | "7D146594C2DA1C1D" |
"659FCE7F87F90DAF_C1894ECA385ADE62_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCCCCCCBr" | 21 | "7D146594C2DA1C1D" |
"F1C2D95D9F342E51_71B583161B8DCA8C_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCNC3CCCC3" | 21 | "7D146594C2DA1C1D" |
"BD14821DB6D0E62C_7D21AD1A92D139B9_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCC3CCCN3C" | 21 | "7D146594C2DA1C1D" |
"013307E535019EF5_6BA10A5A406D5E23_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCC3CCCCC3" | 21 | "7D146594C2DA1C1D" |
"90B8634EA28B0708_2C8D60309C7EAA05_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3CCCCC3N" | 21 | "7D146594C2DA1C1D" |
"F6691ACE2B7116E7_55C26CC60BFB786C_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=CC=CC(=C3)N" | 21 | "7D146594C2DA1C1D" |
"175C13439A19A384_F498377412E57FAD_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCN3CCNC3=O" | 21 | "7D146594C2DA1C1D" |
"1FB5C9FF2FD5774D_6C51646E36EACE6D_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC(C)(C)CCCN" | 21 | "7D146594C2DA1C1D" |
"9DF11445EA4AA5B2_7C5C9726977CE72C_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=C(N=C(C)S3)C" | 21 | "7D146594C2DA1C1D" |
"99BF572065C72B3C_D7F46AD4A94422C3_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCNCCCCC" | 21 | "7D146594C2DA1C1D" |
"E430291E61E5355D_8A49A83DEAFBD456_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=CC(=CC=C3)Cl" | 21 | "7D146594C2DA1C1D" |
"EB666AD9DFC89F58_3DF937873154219C_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3CCC(N)CC3" | 21 | "7D146594C2DA1C1D" |
"4B19848B49018E90_7437C38188C966F0_6031_DP" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=CN=C(N)C=C3" | 21 | "7D146594C2DA1C1D" |
"1C0C75BF46A6BE85_A874897D6AE47E9C_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=CC(=NC=C3)Cl" | 21 | "7D146594C2DA1C1D" |
"FD0885E36B67A0CA_DB23ABCFF61AAE4A_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3(N)CCCCC3" | 21 | "7D146594C2DA1C1D" |
"631307BF17B9C873_1668A26605059B20_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=NC=C[N]3CC" | 21 | "7D146594C2DA1C1D" |
"C790FB7B5B1D26C6_FBAE2AA92E5EB4D1_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCC3=NC=CN=C3" | 21 | "7D146594C2DA1C1D" |
"F510C629D2034EC2_46AA616A9DA91AE6_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3CCN(C)CC3" | 21 | "7D146594C2DA1C1D" |
"6DF0BF69040FD6B9_3BD0CBBE2891D5DD_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCOCCC(C)C" | 21 | "7D146594C2DA1C1D" |
"04782B6B05EB2647_53B78AF477F950DE_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCN3CCOC3=O" | 21 | "7D146594C2DA1C1D" |
"757B36E2416AB4AD_7E475A08DF8F2242_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=NC=C[N]3C=C" | 21 | "7D146594C2DA1C1D" |
"958A47D21C598DBF_7FC1BA50823B87DB_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC[N]3C=C(N)C=N3" | 21 | "7D146594C2DA1C1D" |
"5C288D16C9466EBF_666B7A7CE63DEBFF_6031_DP" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3NC(OC3)(C)C" | 21 | "7D146594C2DA1C1D" |
"5FF02CEB35CD8F46_8910C60079EF44AC_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=C([NH]N=C3C)C" | 21 | "7D146594C2DA1C1D" |
"489163CE31FDFC16_211392382A424B9B_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=NC=C([N]3C)Cl" | 21 | "7D146594C2DA1C1D" |
"1FD2566687717E7D_8FA8F04A4780FFE8_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OC[C@H]3COC(C)(C)O3" | 21 | "7D146594C2DA1C1D" |
"98044DC405288580_C18015B3747E5CD3_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC(NC(C)C)(C)C" | 21 | "7D146594C2DA1C1D" |
"751624BBE5BB0B4B_4D3F2E392A3B7C7D_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC[N]3N=C(N)C=C3" | 21 | "7D146594C2DA1C1D" |
"BB4BD24639F92EFE_5B48C7F3F597AEC5_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCCC3CCCN3" | 21 | "7D146594C2DA1C1D" |
"262A14DF7C3FBBCB_735D4A723669041D_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCNCC(C)(C)C" | 21 | "7D146594C2DA1C1D" |
"6B5718355BA79336_D147D30C3A66924C_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=CSC(=N3)CC" | 21 | "7D146594C2DA1C1D" |
"0B95754B6CD27687_88FA320BD7FC5826_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCC[N]3C=CC=N3" | 21 | "7D146594C2DA1C1D" |
"9F7D62ABFA76A661_B4D5292A02CACD5D_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=CN=C(C)C=N3" | 21 | "7D146594C2DA1C1D" |
"636FE20906B192BB_4108D72C1C071DA5_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCCC3=C[NH]C=N3" | 21 | "7D146594C2DA1C1D" |
"F49F8EE30E60A111_41D64F268709357D_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC[N]3N=C(N)N=C3" | 21 | "7D146594C2DA1C1D" |
"13A32840D5ACB866_D09C577B5923C789_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC(CC(C)C)(C)N" | 21 | "7D146594C2DA1C1D" |
"AE54B7B9D6A4498B_28E401510711B13B_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3CCN(CC)C3" | 21 | "7D146594C2DA1C1D" |
"861E4A6BE69FC814_56773DCDDF6DC403_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCCOCC(C)C" | 21 | "7D146594C2DA1C1D" |
"F4823D1E361F08BA_586C2675DF327342_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCCNC(C)(C)C" | 21 | "7D146594C2DA1C1D" |
"2C48EB7A9EEFC12F_BC020C82D46E9EF7_6031_DP" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC34CC(CNC3)C4" | 21 | "7D146594C2DA1C1D" |
"027937F02D5F4624_CD5B9637DEDA40C4_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3(CC3)C(F)(F)F" | 21 | "7D146594C2DA1C1D" |
"0032913F09AB812C_477DDCD64C86B993_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC(N)C3=CC=CO3" | 21 | "7D146594C2DA1C1D" |
"27343C366B788C89_AA766D229B762809_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCC(CCC)CN" | 21 | "7D146594C2DA1C1D" |
"AF071D358B9F0860_D46AC3E2B6300655_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCN3CCSCC3" | 21 | "7D146594C2DA1C1D" |
"722FFD6B2599E6DD_4336352017BECD42_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC(C(OCC)=O)C" | 21 | "7D146594C2DA1C1D" |
"B62A09FAF2807403_EF8B7F5C68CD7988_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC(C)CC(C)(C)N" | 21 | "7D146594C2DA1C1D" |
"1EAF35DB85515B7B_26B6CB26DEF4AD5D_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC(C(C)(C)N)(C)C" | 21 | "7D146594C2DA1C1D" |
"163641D6BA1A5F93_38FD227CEC8EFBAA_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=C(N)N=CC=N3" | 21 | "7D146594C2DA1C1D" |
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