product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"03A951F41D0A6FB0_DB4BA4DA3F037096_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=NN=C([N]3C)S" | 21 | "7D146594C2DA1C1D" |
"5542EE5CA1BA1BE8_7B5E4C78E66683AF_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3C(C)(C)C3(C)C" | 21 | "7D146594C2DA1C1D" |
"16DFACE606B40A3A_593A2EE55CE92F38_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=NC(=C(O3)C)C" | 21 | "7D146594C2DA1C1D" |
"B5AB2B0117A7D664_30A8C6678E15DE85_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCC3CSCCN3" | 21 | "7D146594C2DA1C1D" |
"A040A24BE126891A_EDA90CF9AC820249_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC(N)C3COCC3" | 21 | "7D146594C2DA1C1D" |
"3DF6F11862A06BC8_C45EFCA6BAC0620F_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCCCNC3CC3" | 21 | "7D146594C2DA1C1D" |
"7B0C3D48200A553C_3F482C07426604DB_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=C(C)OC(=C3)C" | 21 | "7D146594C2DA1C1D" |
"3982682B95425780_49FB996D2D8A53E6_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3(C)CCCCC3" | 21 | "7D146594C2DA1C1D" |
"55968B88CB88C0A4_6CC5BC6C3BB0D3B1_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OC3=C(C)OC=CC3=O" | 21 | "7D146594C2DA1C1D" |
"5BCCA74D4AD30227_DC51F1A0E9F5B55B_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=C(C)C=CN=C3" | 21 | "7D146594C2DA1C1D" |
"EC08ED22DA4D76D2_5264FF0EA008568F_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCC3=CC=N[N]3C" | 21 | "7D146594C2DA1C1D" |
"53B60DDF447BFE3C_233CFB49772E85E5_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OC[C@@H]3CC[C@H](N)CC3" | 21 | "7D146594C2DA1C1D" |
"AE48619C06799CC4_744ABDA944EC84AC_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCC3(CN)CCC3" | 21 | "7D146594C2DA1C1D" |
"96804209B120DB2B_CC206E774EAA3AD8_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=CN=C(N)C=N3" | 21 | "7D146594C2DA1C1D" |
"F913E7DCD3572062_0A57331DB6AF49E6_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCC3CNCCC3" | 21 | "7D146594C2DA1C1D" |
"839B646B446672CA_64633F30A24CAFDA_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCC3=NC=C[N]3C" | 21 | "7D146594C2DA1C1D" |
"BFCF7EF62E2BBCA4_920104A891791C21_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3OCC(C)NC3" | 21 | "7D146594C2DA1C1D" |
"4E461AF338AFF3B8_6FE49988A5B1E2AA_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=CC(=N[N]3C)C" | 21 | "7D146594C2DA1C1D" |
"486E3ED5690BE09C_E287AF772CB55113_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=NC(=C([NH]3)C)C" | 21 | "7D146594C2DA1C1D" |
"930116C4DEB5D0EB_FE66FB9D2B056469_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCCC[S](C)(=O)=O" | 21 | "7D146594C2DA1C1D" |
"55E1A85E9E05F803_33C75D6CBF340C82_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=C(N)N=CN=C3" | 21 | "7D146594C2DA1C1D" |
"B610FC05C235913F_FCE51C068148D71C_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=CC=CC(=N3)C" | 21 | "7D146594C2DA1C1D" |
"62602C9B90DB76DB_F2EB38E932D877F7_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC(CC(CC)N)C" | 21 | "7D146594C2DA1C1D" |
"2FA1AB13B9F97518_B45931051E15CD86_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3(N)CCNCC3" | 21 | "7D146594C2DA1C1D" |
"0F219EF4B09B4F50_EBD5FDA91CD4F607_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC(CC(C)(C)C)N" | 21 | "7D146594C2DA1C1D" |
"C474D0F3103ACE16_51C518FC5B5C429E_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3CCCN(C)C3" | 21 | "7D146594C2DA1C1D" |
"21E94E1034A7C736_DFE2A40DCF6927F0_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCCC(N(C)C)=O" | 21 | "7D146594C2DA1C1D" |
"295301E3B8447509_D9F2C076A897EE8B_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCNCC(F)(F)F" | 21 | "7D146594C2DA1C1D" |
"2B01E84C0F09070B_A85D3C01FE10727A_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCOC3CCCC3" | 21 | "7D146594C2DA1C1D" |
"EEC4BDC399FFC9B3_A6434614AB79C097_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=NN=C(C)[N]3C" | 21 | "7D146594C2DA1C1D" |
"00920223F8A55922_17C560DD6DBA2A8F_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC(CC)(CC)CN" | 21 | "7D146594C2DA1C1D" |
"80C53817F143EE66_F709F7B79236A6BB_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=NC=CC(=C3)Cl" | 21 | "7D146594C2DA1C1D" |
"95BBB0171AAD49FE_A27A4DB920405BA3_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCC3=NC=CC=C3" | 21 | "7D146594C2DA1C1D" |
"593DA569857D0D89_4F7B628E5AE17FAE_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC(NC)C(C)(C)C" | 21 | "7D146594C2DA1C1D" |
"ECFDA614D43D5873_F523983BC97A8A9C_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCNC(OCC)=O" | 21 | "7D146594C2DA1C1D" |
"615DBD8268B87F7D_8966C7F909872D1A_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3(C)CCCNC3" | 21 | "7D146594C2DA1C1D" |
"526FD647B3187DF1_41E5F10EF6475626_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCC(COC)(C)N" | 21 | "7D146594C2DA1C1D" |
"4C88E7452158D562_4074BA07C7D1425C_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OC[C@H]3N[C@@H]4CC[C@H]3C4" | 21 | "7D146594C2DA1C1D" |
"A0723ECE22D3BD78_21E1753FE976201F_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=NC(=C(S3)C)C" | 21 | "7D146594C2DA1C1D" |
"FC5E394EFC3A9B02_7ECBCD6F79CE5FB5_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=C(C)SC(=N3)C" | 21 | "7D146594C2DA1C1D" |
"46CDE8EAA1433E6B_D55E4FC386EF1EE4_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC(C)(C)[S](=O)(=O)C" | 21 | "7D146594C2DA1C1D" |
"117FA02832073B24_DB09F7A3BE346B37_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3CCCC(C)C3" | 21 | "7D146594C2DA1C1D" |
"423310E8EC13AA2D_2D4E8BA3F5ECBA7F_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCCNCCCC" | 21 | "7D146594C2DA1C1D" |
"FD70912428782CEB_D0292E8D64CC464A_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3(CC#C)CCC3" | 21 | "7D146594C2DA1C1D" |
"3E2078B4F8410683_65F0C6C59CC1FD8C_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCC(CNC)(C)C" | 21 | "7D146594C2DA1C1D" |
"FB170ECFE6C07E64_BC7065C88D328C1B_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3CC[S](=O)(=O)C3" | 21 | "7D146594C2DA1C1D" |
"D8A188EE662D0539_898F9AC5E17172C5_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCCSC(C)(C)C" | 21 | "7D146594C2DA1C1D" |
"C97E7BDDE9E6D897_F6FC1199030C35D0_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=NC=C(CC)S3" | 21 | "7D146594C2DA1C1D" |
"CC8BA3AE139ECE74_E28DB70486562893_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCC3=NN=C(N)S3" | 21 | "7D146594C2DA1C1D" |
"23835A6FE339C377_627BA454107DD022_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC(N)CC(F)(F)F" | 21 | "7D146594C2DA1C1D" |
"59B0B370D188ED17_B50659C16E1DB22D_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3CC(C)OCC3" | 21 | "7D146594C2DA1C1D" |
"B813FC65C151803D_795386ADA9B31E9A_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=CC=C(N)C=C3" | 21 | "7D146594C2DA1C1D" |
"467E4179603007E4_F2AC33CDDFC30009_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=CC(=NC=N3)C" | 21 | "7D146594C2DA1C1D" |
"8D886B0726BECCAE_87A3755ECB4F0344_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCCN(CC)CC" | 21 | "7D146594C2DA1C1D" |
"1F98EE0107F207F7_B1563CD35C5E3111_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=NN=C(C=C3)Cl" | 21 | "7D146594C2DA1C1D" |
"E788C47C4B13373C_4150B61856501DCA_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3CCCCCC3" | 21 | "7D146594C2DA1C1D" |
"9CD2BED999039DF7_70277B6CB34334D4_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3(NC)CCOC3" | 21 | "7D146594C2DA1C1D" |
"4404F7C7DB3C06DB_F6B3C8CF6F7C0DF2_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=C(C=CC=C3)Cl" | 21 | "7D146594C2DA1C1D" |
"EE4202C05AE19C48_91DD5ECEC901CAB0_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=C(N)C=CC=C3" | 21 | "7D146594C2DA1C1D" |
"178CB7AB1C868966_DD7B1ED89B00BC0B_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3(CCCC3)C#N" | 21 | "7D146594C2DA1C1D" |
"CBC2D9276A755594_3C1B21CB37048067_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3CCCC(N)C3" | 21 | "7D146594C2DA1C1D" |
"26F1654F67AC1A4B_B99ECBD6387A8C57_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCCC3CCCO3" | 21 | "7D146594C2DA1C1D" |
"9D98CDE81E63CD65_7FB115647E2B4223_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=CC=C(CN)O3" | 21 | "7D146594C2DA1C1D" |
"99CB725893C12C56_2FF39E2BFBDC1E44_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3CC=CCC3C" | 21 | "7D146594C2DA1C1D" |
"8BD196FA07D765DB_25F33D2989C45CD0_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=CC=C(C)C=C3" | 21 | "7D146594C2DA1C1D" |
"113804824760EFE5_C776B7E83202FCDF_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=C(N=C[N]3C)Br" | 21 | "7D146594C2DA1C1D" |
"098AD6514DE268A5_CF98266CCE9C98DC_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=NN=C(CC)[NH]3" | 21 | "7D146594C2DA1C1D" |
"04DBDFA1D413FE6D_F7732405563407E6_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3(C)CCNCC3" | 21 | "7D146594C2DA1C1D" |
"37DDFE83887500ED_3E4E27A7207703D4_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=C(C=NC=C3)Cl" | 21 | "7D146594C2DA1C1D" |
"7D1342FB4FE5235D_F099D6FD6A1771FD_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCCC3=CSC=C3" | 21 | "7D146594C2DA1C1D" |
"73C7C496839E6DF2_A7329D24A01EC607_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=CC=C(C=C3)S" | 21 | "7D146594C2DA1C1D" |
"5569F96D3B01A2CB_CAC58F394C90EAA2_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=C(C)N=CN=C3" | 21 | "7D146594C2DA1C1D" |
"6EC6548DCBAC9579_7EBAFD0F43EC95B4_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCC3CCCCO3" | 21 | "7D146594C2DA1C1D" |
"97B0A3C0D0E3E7E5_7DBA239475586398_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3CCCNCC3" | 21 | "7D146594C2DA1C1D" |
"8FDE81EEE8645B5E_2D3C1E02663F6846_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=CSC(=N3)CN" | 21 | "7D146594C2DA1C1D" |
"D0F766B57C96F619_1B9C382C2D7DB8D1_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=C(C)C=CC=N3" | 21 | "7D146594C2DA1C1D" |
"FD3134A3BD69DCBA_2B1EEE9540C6ED19_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=C[N](=CC=C3)=O" | 21 | "7D146594C2DA1C1D" |
"B140E0C3C8F7DD30_B2ADCFD8B3FAAA0E_6031_DP" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=NOC(=C3)CO" | 21 | "7D146594C2DA1C1D" |
"D5208A7424E1BE14_9CCB8D418675C9D7_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3(C)CCOCC3" | 21 | "7D146594C2DA1C1D" |
"30152544FD9A7072_6873B5DACB16A55D_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3CC3(C(C)C)C" | 21 | "7D146594C2DA1C1D" |
"853E0BE8004C5AC5_03EAC75619B41373_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCC3=CN=C[N]3C" | 21 | "7D146594C2DA1C1D" |
"7C2A86EAC8AF07DC_7A3AC7A32DFF6573_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC(N)C3=CSC=C3" | 21 | "7D146594C2DA1C1D" |
"A6A76813976F7BA6_24EECD90790DED77_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3(CN)CCCC3" | 21 | "7D146594C2DA1C1D" |
"59AE9E0CAABCA066_227CBDFE44182387_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCC3=NN=C[N]3C" | 21 | "7D146594C2DA1C1D" |
"8FDE81EEE8645B5E_FDE6DD2B9542E1F7_6031_DP" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=CSC(=N3)CN" | 21 | "7D146594C2DA1C1D" |
"808C6C0348095EFC_01698E00415AB35C_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OC3=COC(=CC3=O)C" | 21 | "7D146594C2DA1C1D" |
"BE79D506514A532D_3FAE6F931C43356C_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC[N]3C=CN=C3C" | 21 | "7D146594C2DA1C1D" |
"E842FAA76C9ABDB5_F0E0074EEEEC518B_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3NCC(C3)(F)F" | 21 | "7D146594C2DA1C1D" |
"42147E5E082123DA_EEB916E31D9FF3A7_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=NC(=NC=C3)Cl" | 21 | "7D146594C2DA1C1D" |
"FB4C8DFB8CE5B5CB_FE9122B993A74A97_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3CCCCNC3" | 21 | "7D146594C2DA1C1D" |
"615B62D7E4331D5E_7B13BCC426904D25_6031_DP" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OC[C@H]3CC[C@H](N)CC3" | 21 | "7D146594C2DA1C1D" |
"E95A05D2453A9C01_853BDDD4B6D23ED0_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCC3CCCC3N" | 21 | "7D146594C2DA1C1D" |
"6FE5B549333965A9_DABEA604DE63562F_6031_DP" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCC3OCCNC3" | 21 | "7D146594C2DA1C1D" |
"53B60DDF447BFE3C_9E9F69911CB4CE71_6031_DP" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OC[C@@H]3CC[C@H](N)CC3" | 21 | "7D146594C2DA1C1D" |
"3C29BA2346358A21_B1295E4282472463_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=NC=C(C=C3)Cl" | 21 | "7D146594C2DA1C1D" |
"94124FE25E8FA19A_5AF1FDA331BC1787_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCNCCCOC" | 21 | "7D146594C2DA1C1D" |
"B6EFC5468A967D6D_CFCFD3596F0A547F_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC(C(OC)=O)(C)C" | 21 | "7D146594C2DA1C1D" |
"D1DB7303412E058A_0ABE735D4F0A4A25_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=CC(=NC=C3)N" | 21 | "7D146594C2DA1C1D" |
"7047AB98B9641829_3C5F17CDAA0DB0EF_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3CNCC(C)O3" | 21 | "7D146594C2DA1C1D" |
"035AEED77FC097C6_83DE5DD96C4F2C84_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3(C)CCCCN3" | 21 | "7D146594C2DA1C1D" |
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