product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"64F40CB7BFEB34A4_FCFA7A14F23290CB_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=C(C=CC(=C2)Br)Cl" | 21 | "4C1D8C9B80BA8914" |
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"38B5E3FF8867A83F_9D58C6B8C155D87D_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC(N)CC2CCCO2" | 21 | "4C1D8C9B80BA8914" |
"9BA622F349B73D37_2F998B93500FBC86_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=NC(=CC(=C2)C)C" | 21 | "4C1D8C9B80BA8914" |
"61A234C4D99C4A32_E0A4819D6DFCB440_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCOC2=CC=CC=C2" | 21 | "4C1D8C9B80BA8914" |
"8628B1B1204BE9C8_30F4E49F1BFE758D_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCCCCCCCC" | 21 | "4C1D8C9B80BA8914" |
"EE4FC0821675A589_208FF1CAF49098B4_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCNC2=NN=C(N)[NH]2" | 21 | "4C1D8C9B80BA8914" |
"85AACB490CB83785_F50A966798A6FC4F_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCCC2=CN=CC=C2" | 21 | "4C1D8C9B80BA8914" |
"E4CBEC751CB83F02_066F71F13160DDAD_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=CC=C(OC)C=C2" | 21 | "4C1D8C9B80BA8914" |
"6D4777838C30215F_C06603CF32302B24_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=C(N)C=CC(=C2)Br" | 21 | "4C1D8C9B80BA8914" |
"62E06FC434E4C794_91A85165E4C3D2D2_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCCC2CCCCC2" | 21 | "4C1D8C9B80BA8914" |
"3EBC8B4E759A8067_401B3FA81BA1BD8D_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=CC=CC(=C2)OC" | 21 | "4C1D8C9B80BA8914" |
"4DFF5E89FBB5C551_2B55ED4E61564AE6_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCCC2=CC=NC=C2" | 21 | "4C1D8C9B80BA8914" |
"1E6D016F124808E0_16B274862FC8D8AA_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCCC2=CC=CC=C2" | 21 | "4C1D8C9B80BA8914" |
"2A6D0DDAEFF68B8E_8F2F0C8CBB65B09C_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2CC2(C3(C)CC3)C" | 21 | "4C1D8C9B80BA8914" |
"888C6E60896BFCF8_BA96B565BE246FE3_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCC(N)C2CCCC2" | 21 | "4C1D8C9B80BA8914" |
"E6AB954574AE8188_E5833B2CFC62EEFE_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2C[C@H](C)O[C@@H](C2)C" | 21 | "4C1D8C9B80BA8914" |
"0F75AA223848A1C8_DB29922228630620_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=C[N](N=C2)CCF" | 21 | "4C1D8C9B80BA8914" |
"78D8F56FA4927717_D5693CFAD979501F_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OC[C@H]2C3[C@H](N)CC(C2)C3" | 21 | "4C1D8C9B80BA8914" |
"727B70A5B44FE623_5F436C2BFE36365B_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC[N]2N=CC(=C2N)I" | 21 | "4C1D8C9B80BA8914" |
"29B63E0CC3EDA315_109B64F752BA0A52_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=C(CC)ON=C2C" | 21 | "4C1D8C9B80BA8914" |
"3BC72CDA7F96AE56_996E943C7B59E689_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCC2=C(N=C(C)S2)C" | 21 | "4C1D8C9B80BA8914" |
"EB5C056E650F53BD_7CD7889EAA16F4A2_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC[C@@H]2CC[C@@H](N)CC2" | 21 | "4C1D8C9B80BA8914" |
"A0E39DD699BB9311_1143129694464DCD_6031_DP" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC(ON)C2CCCC2" | 21 | "4C1D8C9B80BA8914" |
"C2C92E8F9B123730_45AD48478C0EB085_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=NC=C(C(C)C)O2" | 21 | "4C1D8C9B80BA8914" |
"633B76718799B901_D991251EB8644370_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2CC3CC2C4CC34" | 21 | "4C1D8C9B80BA8914" |
"F2C1C3B600D988A0_09B3B4D9464227F2_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCC2(CCC#C)N=N2" | 21 | "4C1D8C9B80BA8914" |
"4B7186BDB46A8C0B_ACB0B85AC32FB701_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCC2CCCC2(F)F" | 21 | "4C1D8C9B80BA8914" |
"932F0070079556FF_D44912619A0FAFC2_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC(C)C2CCOCC2" | 21 | "4C1D8C9B80BA8914" |
"11CCCC9D75EDBCFE_03E623B175784364_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=C(C=C(C=C2)Br)Cl" | 21 | "4C1D8C9B80BA8914" |
"47C82669511A5530_CB710B1B8DE0C132_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC[N]2N=C(C=C2C)N" | 21 | "4C1D8C9B80BA8914" |
"CDBB207D541D0B7A_B295A422F3A1950E_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCCN(C)CC(F)F" | 21 | "4C1D8C9B80BA8914" |
"67DC58C02ADEC0C0_E9A1BA87DE14CE26_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=CON=C2C3CC3" | 21 | "4C1D8C9B80BA8914" |
"1128EAFEE7AEB710_A1E51928C6D8014D_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=N[N](C(=C2C)Br)C" | 21 | "4C1D8C9B80BA8914" |
"E4AC78DD19F42A7B_2DA906D67C297EA3_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=C[N](N=C2OC)C" | 21 | "4C1D8C9B80BA8914" |
"6C15D3A97793D11C_FC05A6BFB8CE0157_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCCN2CCC(F)C2" | 21 | "4C1D8C9B80BA8914" |
"6D53BE79CB42B733_0179BDEE9702421B_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2CCCC=CCC2" | 21 | "4C1D8C9B80BA8914" |
"D05B3F329DC9F34D_09B350A164755F57_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC23CC(CN)(C2)OC3" | 21 | "4C1D8C9B80BA8914" |
"F41F09FC85ECB484_50E8F06C43A5E81A_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCC2=C(C)NNC2=O" | 21 | "4C1D8C9B80BA8914" |
"CC32B6D0845A1C97_E82D8816399DFEFD_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC3C[C@H]2CC(N)[C@H]2C3" | 21 | "4C1D8C9B80BA8914" |
"4F11D2B9B0885771_6F778258893057CF_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=C(CCN)OC=N2" | 21 | "4C1D8C9B80BA8914" |
"999F0E959C313C71_B63DFB7C40D7038B_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=CC(=NC(=C2)Br)Br" | 21 | "4C1D8C9B80BA8914" |
"12770B0C0BB1540A_2823B43C643F29F9_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=C(C(C)C)OC=N2" | 21 | "4C1D8C9B80BA8914" |
"D5838B2314C9D5BC_0A1AD284A9F5025F_6031_DP" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=CC=C(CN)C=C2" | 21 | "4C1D8C9B80BA8914" |
"188163149201ED7B_0F347001C6AE3568_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=NOC(=N2)C3CC3" | 21 | "4C1D8C9B80BA8914" |
"218DE455E457F3DC_F63F0925DBA7F855_6031_DP" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC3=CC2CCC(N2)C3" | 21 | "4C1D8C9B80BA8914" |
"0035F686861683CC_BC7D22FA2B310C59_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCOC2(CN)CCC2" | 21 | "4C1D8C9B80BA8914" |
"8E81429473CC4913_EFD386EDDE89022F_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC[C@H]2CCC[C@@H](C)N2" | 21 | "4C1D8C9B80BA8914" |
"FB2F638D4AC2F241_98EE701E432EA385_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC(C(C(C)C)N)(C)C" | 21 | "4C1D8C9B80BA8914" |
"EBC5F9EACC4E9FAE_0E8A6343BDDEDBF0_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC3C[C@H]2C[C@@H](N)[C@H]2C3" | 21 | "4C1D8C9B80BA8914" |
"CE241E0AD6DF0CAA_4FE4D7B2DB7F53DE_6031_DP" | "CC[N]1N=C(C)C(=C1C)C(=O)OC[C@@H](N)CC2=C[NH]C=N2" | 21 | "4C1D8C9B80BA8914" |
"D03E8A52E695087A_ADD4C5F785203ADC_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=NN=C[N]2C(C)C" | 21 | "4C1D8C9B80BA8914" |
"F24DBE191D398E92_56216EE65D221606_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCSSCC(OC)=O" | 21 | "4C1D8C9B80BA8914" |
"F48A971087F8DFF1_B1F29D5987562620_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2CNCCC2(C)C" | 21 | "4C1D8C9B80BA8914" |
"6CC07C24FB976BE2_D40CFC957F209695_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OC2=COC(=CC2=O)CN" | 21 | "4C1D8C9B80BA8914" |
"AF0D4C8968EA7F06_3CA1973D05A9BE3A_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=NC=CC(=C2)C#N" | 21 | "4C1D8C9B80BA8914" |
"29F8FDB7433591A1_39410DDE1E9F2499_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC(N)CC2=NC=CS2" | 21 | "4C1D8C9B80BA8914" |
"0F6C6087B812B8D1_2F62E1702FA6F722_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=CC(=C(C=C2)Cl)F" | 21 | "4C1D8C9B80BA8914" |
"CC31B571CADCB0CC_7DF5FD30C8668C79_6031_DP" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2CNCC23CNC3" | 21 | "4C1D8C9B80BA8914" |
"AD4F5C26ED9EBFB5_5F69BFA8A258B971_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=NOC(=C2)COC" | 21 | "4C1D8C9B80BA8914" |
"0B3270074430DAD2_912408979E622E44_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCN2C(=O)CCC2=O" | 21 | "4C1D8C9B80BA8914" |
"33B69B7C5184E498_71C92E99F12855EF_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=C([N](CC)N=N2)C" | 21 | "4C1D8C9B80BA8914" |
"6B92E785D147BFCF_BAB2633CC2805B68_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2COCC(C)(C)O2" | 21 | "4C1D8C9B80BA8914" |
"B972066E357E5342_26779A20560B6F63_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2C(CNCC2)(F)F" | 21 | "4C1D8C9B80BA8914" |
"8D502D651DC426BA_803ED729CF3A0D1C_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2CC3CCC(C2)N3" | 21 | "4C1D8C9B80BA8914" |
"CACE4D2BBCDB2CF8_108A385630C48C84_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=C(C=C(C=C2)Br)Br" | 21 | "4C1D8C9B80BA8914" |
"44B4B7787AB8A488_65D01256FAA5308C_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCC2=C(C=CC=C2)Cl" | 21 | "4C1D8C9B80BA8914" |
"2BE8A6BAF8A5D5C6_6162BA7DB1B66E5B_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=NC(=C(C)C=C2)F" | 21 | "4C1D8C9B80BA8914" |
"622DEF7346566523_85D226DB9C11E555_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=C(C(=CC=C2)Br)Br" | 21 | "4C1D8C9B80BA8914" |
"CA04FAD5677A3970_18D4F9241F833581_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCC2=C(C)C=CC=C2" | 21 | "4C1D8C9B80BA8914" |
"A62919897EF94AFE_4A1C9CDB3394231A_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCC(CC(C)(C)C)N" | 21 | "4C1D8C9B80BA8914" |
"FC8120FC124F36D2_1159772690EB746B_6031_DP" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCC2CNC(C2)(C)C" | 21 | "4C1D8C9B80BA8914" |
"A0A2AF1E42E1056F_CACCCB0581AD51DB_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCC2=CC(=CN=C2)Br" | 21 | "4C1D8C9B80BA8914" |
"4EA4A4BD550CD2C0_10248E55DA710386_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC23CC(CO2)CCC3" | 21 | "4C1D8C9B80BA8914" |
"EDE945C368E59C37_6FA3C7D2792ABBAF_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2C(F)(F)C23CCC3" | 21 | "4C1D8C9B80BA8914" |
"47A2DE05D8DDFCC6_F5759C7D57396639_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCC(C)(N)C(F)(F)F" | 21 | "4C1D8C9B80BA8914" |
"3BE34FBDF1626B37_CE3ACD10E789266F_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCC2=C(C=NC=C2)F" | 21 | "4C1D8C9B80BA8914" |
"4D1B477E21BA1619_45420949422B40A3_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCCCC2CCCC2" | 21 | "4C1D8C9B80BA8914" |
"D49A2C021AAB1567_EC52C488ECD96ECB_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCC2CCCCN2C" | 21 | "4C1D8C9B80BA8914" |
"CD805244A25A2D97_EBBD0909F37B1565_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=C(N=C(C)N=C2)C" | 21 | "4C1D8C9B80BA8914" |
"CB86C025602A54D1_64590BFF39FDD09E_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2(COC)CCCO2" | 21 | "4C1D8C9B80BA8914" |
"874B3763F4277614_62104DE9C7AE7D39_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2(CC)CCCN2C" | 21 | "4C1D8C9B80BA8914" |
"9DDBDE0C32282AB4_90B6622D131E05C7_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2(NC)CCSCC2" | 21 | "4C1D8C9B80BA8914" |
"C8A91141FEE4FA22_7B3FC2CB99C22B4F_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2(CC)CCOCC2" | 21 | "4C1D8C9B80BA8914" |
"FA37A8CBF0538900_04506D42A9B41858_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=CC(=C(C=C2)Cl)C" | 21 | "4C1D8C9B80BA8914" |
"C1DB7BEEA266199D_2BBDD674A3008ED3_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCCN2CCNCC2" | 21 | "4C1D8C9B80BA8914" |
"E1E68C9DB4A0064A_E1E7A80BBF4B0963_6031_DP" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCC2CCCNCC2" | 21 | "4C1D8C9B80BA8914" |
"AE1E60C638FE7B54_11029AD68BE62874_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCCCC2CCCO2" | 21 | "4C1D8C9B80BA8914" |
"E9AAFB9913449615_271B3AE8E70AA8E3_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCC2CCC(C)CC2" | 21 | "4C1D8C9B80BA8914" |
"7779332DA657927B_3DC1EAB9DC3BD08A_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCC2=CC(=N[N]2C)Br" | 21 | "4C1D8C9B80BA8914" |
"31D4EC541F096E38_351D1CB4603E8C96_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=C(OC(=C2C)C)C" | 21 | "4C1D8C9B80BA8914" |
"88000EC2601B8703_68E734F932409421_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OC[C@H]3N[C@H]2CCO[C@H]2C3" | 21 | "4C1D8C9B80BA8914" |
"FD21DC910CA54ACC_E9646AC6BAC28F5F_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC(C)(C)C2=N[NH]C=C2" | 21 | "4C1D8C9B80BA8914" |
"65BE0B325E68683C_A4614D7DDD650CD8_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC3C2=C[NH]N=C2CN3" | 21 | "4C1D8C9B80BA8914" |
"80DEE78E11615143_40D9F0C6DCE0CC33_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCNC2(CCC2)C#N" | 21 | "4C1D8C9B80BA8914" |
"BF83F0D2F305CB79_DC08D4D6DD65FD72_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC(C)(C)C2CCCO2" | 21 | "4C1D8C9B80BA8914" |
"6A5D45351E840A3E_E8DF419D48E00C85_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2(CCCC2(C)C)N" | 21 | "4C1D8C9B80BA8914" |
"B3E3AF2958D63158_45625CD6A8B900B6_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=C(ON=C2)C3CC3" | 21 | "4C1D8C9B80BA8914" |
"1E4CC0C5D288C993_BF64515BBD84C41C_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=C(OC)N=CC=N2" | 21 | "4C1D8C9B80BA8914" |
"D05B3F329DC9F34D_38BB3B8D9BFBCE1B_6031_DP" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC23CC(CN)(C2)OC3" | 21 | "4C1D8C9B80BA8914" |
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