product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"BC1E686F5953403F_9453C7BEADB1D632_6031_UN" | "CC(N)(C(=O)OCC1C2CCCC12)C3=C(C=CC(=C3)F)F" | 21 | "52EEEE9CD8A875FF" |
"50460FE96302CD0E_A5BF111FF7B4CD2B_6031_DP" | "CC(N)(C(=O)OCC1(CN)COC1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"3D866A441625024C_9A0D41AB284F307A_6031_UN" | "CC(N)(C(=O)OCCCCNCC)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"256F0F8336439A62_B52F983F16E38320_6031_UN" | "CC(N)(C(=O)OCC1CC[S]1(=O)=O)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"4C505A4F7D705B3E_4C63317B3AE7BC4D_6031_UN" | "CC(N)(C(=O)OCC1=C[NH]C(=N1)Cl)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"0E6A1FFF25D4921E_772F4389E8A79890_6031_UN" | "CC(N)(C(=O)OCC1=NN=C(Br)S1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"F89CA9C41F3D7248_FBF708D785B43689_6031_UN" | "CC(N)(C(=O)OCCN(C)C(=O)C)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"EAB1C849E38A0956_74C17E266B11FE00_6031_UN" | "CC(N)(C(=O)OCC1CC(=O)CO1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"C8E412A13CF93649_9B8840FBB64700EC_6031_UN" | "CC(N)(C(=O)OCC[C@@H](N)C1CC1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"D9C6830F00351560_A6B9105C5DF5F0E8_6031_UN" | "CC(N)(C(=O)OCC(F)(F)C1CC1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"AFDD35B3E3DE65E7_DA54C40CF86BD4AD_6031_UN" | "CC(N)(C(=O)OCC1=N[N](C)N=N1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"B9AA0379CCA4105E_A6A05E6A98BB20BC_6031_UN" | "CC(N)(C(=O)OC[C@H]1NC[C@H](C1)Cl)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"D78ED1F50E7630EC_1D7333224509D84C_6031_UN" | "CC(N)(C(=O)OCC(C)(N)C(F)F)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"D022A11393447412_4ED9AC72BE8B3500_6031_UN" | "CC(N)(C(=O)OCCC[S](C)(=N)=O)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"6950225C7447B1BB_9961E5BD54A2E5E3_6031_UN" | "CC(N)(C(=O)OCC1=CN=C(Br)[NH]1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"8D6CA78946C02AB7_D588AF9610465A6D_6031_UN" | "CC(N)(C(=O)OCCC(OC)CN)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"9EF100F6DD1F664A_85D106126E2272BB_6031_UN" | "CC(N)(C(=O)OCCC(C)N(C)C)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"88E15B20F59765C6_53E8F857D952C15B_6031_UN" | "CC(N)(C(=O)OCC[C@H]1CNCC1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"7AA3AAD83FCA428C_4CD6F66C3B8FCEE7_6031_UN" | "CC(N)(C(=O)OCCN[C@@H]1C[C@H]1C)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"7F7DDC676D295D95_475BC29ABBDC9700_6031_UN" | "CC(N)(C(=O)OCC1=NN=CC=C1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"AE976BB50991E5C6_F3369E3A03C893DB_6031_UN" | "CC(N)(C(=O)OCC(C(C)(C)F)N)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"4ADE308AB9AB8BD9_91829B6C7A9FB248_6031_UN" | "CC(N)(C(=O)OCC1=CCNCC1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"B42F45C7E2269541_2B00F406CC15A346_6031_UN" | "CC(N)(C(=O)OCC1(N)CC=CC1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"185263DEEDFCD2D1_714FAB4E55942081_6031_UN" | "CC(N)(C(=O)OCC1=NSC=C1Br)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"7793DF1D4D909B5C_F02D1AC2FA18E870_6031_UN" | "CC(N)(C(=O)OCC1OCCCO1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"BF381AFA336FCD9B_C7E743ECE2207B45_6031_UN" | "CC(N)(C(=O)OCC1(C)CC(=O)C1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"328E7EB589CD0BBE_C4553771EAFFA2D5_6031_UN" | "CC(N)(C(=O)OCC1=NOC(C)C1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"82E2F27417D63830_2AC364871D5F8353_6031_UN" | "CC(N)(C(=O)OCC1(CC(C)C1)N)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"33D6F2185726B71A_01B36C6D534AC211_6031_UN" | "CC(N)(C(=O)OCC12CC(C1)OC2)C3=C(C=CC(=C3)F)F" | 21 | "52EEEE9CD8A875FF" |
"E9D1E2AA5E9ACC27_0956F12423839095_6031_UN" | "CC(N)(C(=O)OCCN(C)CCF)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"25DA6216E5A436AF_8EA19D82B96E79EB_6031_DP" | "CC(N)(C(=O)OCCCCCCN)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"D2B8F541ADA87555_E3DCE1BCCFE2EBBD_6031_UN" | "CC(N)(C(=O)OC[C@H]([C@H](OC)C)N)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"1114308B6115F81A_C4582EEEE950D5DA_6031_UN" | "CC(N)(C(=O)OCCOC(F)(F)F)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"9F134C2823D61F2A_979C313AA0FFB8B8_6031_UN" | "CC(N)(C(=O)OCCC[C@H]1C[C@H]1C)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"0049622B802FBD73_8534C02F03596F3D_6031_DP" | "CC(N)(C(=O)OCC1[C@@H]2CNC[C@H]12)C3=C(C=CC(=C3)F)F" | 21 | "52EEEE9CD8A875FF" |
"24D57EE10408DE5C_DA0C33D68284C87C_6031_UN" | "CC(N)(C(=O)OCC12CC(C1)NC2)C3=C(C=CC(=C3)F)F" | 21 | "52EEEE9CD8A875FF" |
"6F75D47A9CFA9515_2D26376970F9231B_6031_UN" | "CC(N)(C(=O)OCC(C)NC1CC1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"0A3FF5E62837317B_9A8A1A2603D16529_6031_UN" | "CC(N)(C(=O)OCC1NCC=CC1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"F25DB00F859F708F_5DE05E345C51501F_6031_DP" | "CC(N)(C(=O)OCC1(CNC1)C#N)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"9C9E08F9E9074AB6_4888DFAC543AD409_6031_DP" | "CC(N)(C(=O)OC[C@@H]1C[C@H](N)C=C1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"97611D699E2780AB_648729C865083C6D_6031_UN" | "CC(N)(C(=O)OCCCC=C(C)C)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"FBB9AC3A7500E7FC_26A387F29949A2FC_6031_UN" | "CC(N)(C(=O)OCC(C(C)=C)(F)F)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"51080E1BC8DC00A9_634503FCD8C66D66_6031_UN" | "CC(N)(C(=O)OC[C@]1(C)C[C@H](C1)N)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"C23869630518DA47_FAF4F5696250A86B_6031_UN" | "CC(N)(C(=O)OCC=CC(OC)=O)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"D27905F7CEBBC528_2F5044208D6E18A1_6031_UN" | "CC(N)(C(=O)OCC1=CC(=NO1)Br)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"A4E0E439064742C8_BD1F32114BB36445_6031_UN" | "CC(N)(C(=O)OCC1=CSC=C1Cl)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"F3B741B672753402_CB9DBC4206BA1710_6031_UN" | "CC(N)(C(=O)OCCNCCCN)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"2687E7EEFFE6339B_C1451338CDF2DF4A_6031_UN" | "CC(N)(C(=O)OCC(CC)C(C)C)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"D789C3D4E1E934C0_01827F4688E6FA6D_6031_DP" | "CC(N)(C(=O)OC[C@H]1CCCNC1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"253638CF61F0ADDD_EE2CF3B80A9935FE_6031_UN" | "CC(N)(C(=O)OCC1=CC(=O)OC1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"0EE9DED3D389DD04_79E30920C36F49C6_6031_UN" | "CC(N)(C(=O)OCC(SC)C(C)N)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"DC5968F9E7142584_82589EE388E2BCBA_6031_UN" | "CC(N)(C(=O)OCC1=CC=C(Br)O1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"323AFE338C8E3AEE_3FAC42684E1B2FD6_6031_UN" | "CC(N)(C(=O)OC[C](=[C]1C[CH2]C1)F)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"0842ADD608920310_46742D4F821FAAFC_6031_UN" | "CC(N)(C(=O)OCC1=C(C)C=CO1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"AB5153F7C90C82BE_ABECB42F38C0F50A_6031_UN" | "CC(N)(C(=O)OCC(OC)C1CC1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"EEA63470E07B543B_3688721E650DCE78_6031_UN" | "CC(N)(C(=O)OCC1=C(SC=C1)Br)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"79E5A47AC4143282_33C4ECB031D88F90_6031_UN" | "CC(N)(C(=O)OCC1=CSC(=N1)C)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"7281DD1BA4543599_453D2AA58E3563D6_6031_UN" | "CC(N)(C(=O)OCC1COC(=O)N1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"3B887DC4CEA9F1D4_713DD8236EA2FA73_6031_UN" | "CC(N)(C(=O)OC[C@@H]1NCCOC1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"F371C2ED4B3CE6FE_A61769C61AC9381C_6031_UN" | "CC(N)(C(=O)OCCOCCOC)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"7051384EC8270986_F9688002E99216A4_6031_UN" | "CC(N)(C(=O)OCC1=C(C)[NH]N=C1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"4CA6BD3D96C5C732_7067F447D6B4A631_6031_UN" | "CC(N)(C(=O)OCCC1=CN=CS1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"EC2EF9FCABFF3295_A8FEFB3C4A1F55D7_6031_DP" | "CC(N)(C(=O)OCC1CC(NC)C1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"3CF21A4530894CEF_D465F98FC381EF33_6031_UN" | "CC(N)(C(=O)OCC1(N)CCOC1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"BCFB0EFC5C800ABE_E8DCF8DA801050EF_6031_UN" | "CC(N)(C(=O)OCCCCN=[N]#N)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"0CE071D2B4641FA8_71523BB723A8E00E_6031_UN" | "CC(N)(C(=O)OCCNC(C)C#N)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"DCFC3B1B6AF9BDD0_2229B7746171EF6C_6031_UN" | "CC(N)(C(=O)OCC1CC(OC)C1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"12D4F61AC172281A_BB968E53779C4308_6031_UN" | "CC(N)(C(=O)OCC1CCCCN1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"46FC2F9F15D8D719_3D3AA0FF9C9661B1_6031_UN" | "CC(N)(C(=O)OC[C@]1(C)CCCN1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"4F1C3F9EB26DA042_A0ED7C1C0B2DF4AB_6031_UN" | "CC(N)(C(=O)OCC1NCCC=C1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"16B309066F8D303C_884948339C2A8583_6031_UN" | "CC(N)(C(=O)OCC1=NOCCC1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"FC6CA3EA3794FC91_FDBE82FD663CEBBB_6031_UN" | "CC(N)(C(=O)OCC(C(OC)=O)N)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"FAB0A77E6CF5FD5D_469C0217B3E5217E_6031_UN" | "CC(N)(C(=O)OCC1CCCCO1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"0011685816691277_E88C41F2F56DC18A_6031_UN" | "CC(N)(C(=O)OCC1=CCCCC1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"B6DFB5C639013A28_7B71E5022321830D_6031_UN" | "CC(N)(C(=O)OCC(N)CC(F)F)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"CCC835E1E76596A6_F40840F991E339F9_6031_UN" | "CC(N)(C(=O)OCC1=NC(=S)NN1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"9EC7DBACF7409FA4_B6733276E9A38E2D_6031_UN" | "CC(N)(C(=O)OCC1=C[N](C)C=C1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"2DA1E608F71AD1BE_AC4AC5C635B361EC_6031_UN" | "CC(N)(C(=O)OCC12CC1COC2)C3=C(C=CC(=C3)F)F" | 21 | "52EEEE9CD8A875FF" |
"72866579060AD96F_D241791DDA04BAB5_6031_UN" | "CC(N)(C(=O)OCC1=CSC(=N1)Cl)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"BE8F303EFA8A0310_F8410B86E6700E1A_6031_DP" | "CC(N)(C(=O)OCCC1CCNC1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"CEB21419F0776EDA_131A461E121DB648_6031_DP" | "CC(N)(C(=O)OC[C@@H]1OCCNC1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"4FA54E6B6B35D5C3_51AFCB37FE1B3568_6031_UN" | "CC(N)(C(=O)OCC1COC(=O)O1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"90A3CF50D5D5B9BB_BDA9E3EA2FC0FB7E_6031_UN" | "CC(N)(C(=O)OCCC1(CC1)C#C)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
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"5FCEDB6DA05BBC39_D15D99FBCE294A0C_6031_UN" | "CC(N)(C(=O)OCC1C2CCOC12)C3=C(C=CC(=C3)F)F" | 21 | "52EEEE9CD8A875FF" |
"078F70A372A66ADF_7010C3C61CB512C4_6031_UN" | "CC(N)(C(=O)OCC=C(CC)CC)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
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"935F0CE9BD877CCF_587D65E4A302F7BB_6031_UN" | "CC(N)(C(=O)OCC(CCN)(F)F)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"B68BD53E4DBB9102_DABBC993A64D7771_6031_UN" | "CC(N)(C(=O)OC[C@@H]1CNC(=O)O1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"ADD930834C30443D_D7CE613D376B2E9A_6031_UN" | "C[S](=O)(=O)C1=C(SC=C1)C(=O)OC2=COC(=CC2=O)CCl" | 21 | "BD9EBEB94CE6134B" |
"F37133F3B138010B_E5B1E5A0229234FB_6031_UN" | "C[S](=O)(=O)C1=C(SC=C1)C(=O)OCC2=CC(=C(C)C=C2)N" | 21 | "BD9EBEB94CE6134B" |
"409666701C942CC9_5DDD653D492D9C6F_6031_UN" | "C[S](=O)(=O)C1=C(SC=C1)C(=O)OCC[N]2N=C(C)C=C2N" | 21 | "BD9EBEB94CE6134B" |
"F61994051C9154EE_558CA2145808813B_6031_UN" | "C[S](=O)(=O)C1=C(SC=C1)C(=O)OCC2=NC=C[N]2C(F)F" | 21 | "BD9EBEB94CE6134B" |
"F4A18D5371B82C00_85B1578D01E53F43_6031_UN" | "C[S](=O)(=O)C1=C(SC=C1)C(=O)OCCC2=C(C=CC=C2)F" | 21 | "BD9EBEB94CE6134B" |
"531BA20EF4C6380A_24773FBDE7192A44_6031_UN" | "C[S](=O)(=O)C1=C(SC=C1)C(=O)OCCN2CCCNCC2" | 21 | "BD9EBEB94CE6134B" |
"5E5761A9F7AAF31A_83EF43A356BBFD6E_6031_UN" | "C[S](=O)(=O)C1=C(SC=C1)C(=O)OCC2=CC(=CC=C2)C#N" | 21 | "BD9EBEB94CE6134B" |
"885F210E10F3A631_505BE60695081FD7_6031_UN" | "C[S](=O)(=O)C1=C(SC=C1)C(=O)OCC2=C(C=CC(=C2)Br)F" | 21 | "BD9EBEB94CE6134B" |
"66FC01BAF02A9C50_5F318E0C48F5E1EC_6031_UN" | "C[S](=O)(=O)C1=C(SC=C1)C(=O)OCCCC2=NN=C(N)[NH]2" | 21 | "BD9EBEB94CE6134B" |
"01638AFBCD8D200B_45465260F4FCE920_6031_UN" | "C[S](=O)(=O)C1=C(SC=C1)C(=O)OCC2CC(F)(F)C2(F)F" | 21 | "BD9EBEB94CE6134B" |
"9DAED03C95DEEDA9_5FC4AD2EC947D701_6031_UN" | "C[S](=O)(=O)C1=C(SC=C1)C(=O)OCCC2=CC=C(C=C2)F" | 21 | "BD9EBEB94CE6134B" |
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