product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"76B4337DED2C99AD_4581343106D7F180_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=C(N=C(C)S1)C(F)(F)F" | 21 | "2E471FBA68EACE92" |
"2D41FDEDE1261048_D5AC323EDD7AF989_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=CN=C(OC(C)C)N=C1" | 21 | "2E471FBA68EACE92" |
"5DE1B44E4ADA6EDB_60BA54BD2A70903A_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=C(C(C)(C)C)C=CC=C1" | 21 | "2E471FBA68EACE92" |
"790ED09C69F199FF_4441A11F27952358_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCCOC1=NC(=CC=C1)Cl" | 21 | "2E471FBA68EACE92" |
"7DF6E2370A115865_2A53D819BC451BDD_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=C(CC)C=CC=C1OC" | 21 | "2E471FBA68EACE92" |
"2E2905915E939C0D_67989F505F238D0E_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=COC2=C1C(CCC2)=O" | 21 | "2E471FBA68EACE92" |
"F4B1F7C1BD540E75_890F5CF69F1C03F5_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC3CN1CC2CC1(C2)CO3" | 21 | "2E471FBA68EACE92" |
"BDE6FEA41BA78088_A4FDC466FEEB7659_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC(CN)CC1=NC=CC=C1" | 21 | "2E471FBA68EACE92" |
"E59FE3B56870A065_53109FA35EB84A93_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=CC=C(C=C1)C#CCF" | 21 | "2E471FBA68EACE92" |
"0ADDBDA365FB4E20_DE15C32B7CD8544D_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=C(N=CC(=C1)C(C)C)Cl" | 21 | "2E471FBA68EACE92" |
"A44E9EC89A75BCB7_DFCE509B13587F19_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC(N)C1=CC(=C(C=C1)Cl)F" | 21 | "2E471FBA68EACE92" |
"D2AEC7D3E9165A41_CDF9F099362654D7_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=CN=C2C=CC(=N[N]12)Cl" | 21 | "2E471FBA68EACE92" |
"1A27AF00C42A0976_6A4E1CA5857CDA90_6031_UN" | "O(C(=O)CNCC(F)(F)F)C[C@H]1NCC[C@@H](C(C)(C)C)C1" | 21 | "2E471FBA68EACE92" |
"BCAE227CFE844D89_709AADF38C23C3C0_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCNCC1=CC=C(C)C=C1" | 21 | "2E471FBA68EACE92" |
"FC1D76C3CBD4C544_507801809C01582F_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCC(N)C1=CC=C(C=C1)Cl" | 21 | "2E471FBA68EACE92" |
"22D3BCC435D152E9_A988B0F7DBBD88E4_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=NC(=CC=C1)OC(F)F" | 21 | "2E471FBA68EACE92" |
"B8A387B5F5BC1AB3_2FF082610D084E8C_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=C(OC(=C1)C)C(F)(F)F" | 21 | "2E471FBA68EACE92" |
"96A30AC78F49E969_2CCF8EA031E7619D_6031_UN" | "O(C(=O)CNCC(F)(F)F)C[C@@]1(C)COC[C@H]2CCCN12" | 21 | "2E471FBA68EACE92" |
"CE1F154AF2E96E92_3FA37A5E1C8E3F75_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC(C1=CC(=CC(=C1)C)C)N" | 21 | "2E471FBA68EACE92" |
"FCE9995BAE547B98_B2FF7D8B9E306DD6_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1CCC(OC(C)C)CC1" | 21 | "2E471FBA68EACE92" |
"846F8E27ECACCBF9_223601102C76AE89_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=NC(=C(OC)C=C1)OC" | 21 | "2E471FBA68EACE92" |
"C7BAB693D0D69F02_3879568D19CF0EFB_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=NC(=CC=N1)C(F)(F)F" | 21 | "2E471FBA68EACE92" |
"0C855A79E3502AB6_B57A5DCF68F12C10_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=C(C=CC(=C1)N=[N]#N)F" | 21 | "2E471FBA68EACE92" |
"546410302BDB1F2F_3C1E4BC0283CBB29_6031_UN" | "CCC(CC(=O)OCC1COC(C)(C)O1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"6905A880597D1F0B_252100519FD4B92E_6031_UN" | "CCC(CC(=O)OCCCCCCCBr)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"7B1CF147E70D7C20_951DCD8DBC03ADC0_6031_UN" | "CCC(CC(=O)OCCNC1CCCC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"7053BFC2A41CBC35_9989E381355F5EF5_6031_UN" | "CCC(CC(=O)OCCC1CCCN1C)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"7A38AC478543E165_8F0944C1E7E3396F_6031_UN" | "CCC(CC(=O)OCCC1CCCCC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"F0117F4FD706F01A_C8252EAB3BF0CD49_6031_UN" | "CCC(CC(=O)OCC1CCCCC1N)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"0C146C67CB1D5250_B16A225DAC751F20_6031_UN" | "CCC(CC(=O)OCC1=CC=CC(=C1)N)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"95672AE54BCF0916_103079EFB56B18E1_6031_UN" | "CCC(CC(=O)OCCN1CCNC1=O)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"82258C4237277CC3_88F92AF59164A921_6031_UN" | "CCC(CC(=O)OCC(C)(C)CCCN)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"E96C9F559C4C611D_98F4D9BD30F28060_6031_UN" | "CCC(CC(=O)OCC1=C(N=C(C)S1)C)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"9E2DA6B68EF58449_335C244F0ECA458F_6031_UN" | "CCC(CC(=O)OCCNCCCCC)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"C724B849A3A9872E_6EE1E6A64D75B31A_6031_UN" | "CCC(CC(=O)OCC1=CC(=CC=C1)Cl)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"772B8B2C5BAEBC7C_D951791C96DA46D0_6031_UN" | "CCC(CC(=O)OCC1CCC(N)CC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"9C4ECFC884BC7025_909F8D1A2F4701BC_6031_DP" | "CCC(CC(=O)OCC1=CN=C(N)C=C1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"E015D992720CA0EA_4CDCC7E6CD6A19D0_6031_UN" | "CCC(CC(=O)OCC1=CC(=NC=C1)Cl)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"CCC0ABC5414D64F8_3F8BE5545194C906_6031_UN" | "CCC(CC(=O)OCC1(N)CCCCC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"635F02984FBA9C09_F2C0ECFDA28BFC6C_6031_UN" | "CCC(CC(=O)OCC1=NC=C[N]1CC)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"BE0239D52F483109_1F06643289D0D39D_6031_UN" | "CCC(CC(=O)OCCC1=NC=CN=C1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"ACA00A557B20ED53_A2022FF13A277DAA_6031_UN" | "CCC(CC(=O)OCC1CCN(C)CC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"E96FE1C8C485286D_DF7885258F1FB291_6031_UN" | "CCC(CC(=O)OCCOCCC(C)C)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"C5D0A3AFBA46AA93_B71FC46FD0773792_6031_UN" | "CCC(CC(=O)OCCN1CCOC1=O)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"15DBFB05B30A00AF_9AEF14937801450E_6031_UN" | "CCC(CC(=O)OCC1=NC=C[N]1C=C)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"5FB7ADE3CA0D252B_9B69F4CB25B5E097_6031_UN" | "CCC(CC(=O)OCC[N]1C=C(N)C=N1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"BDB20B702FC729EB_82C334E741B38CB3_6031_DP" | "CCC(CC(=O)OCC1NC(OC1)(C)C)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"98DC3A8885FDD7BB_6DB8889BDE6123E0_6031_UN" | "CCC(CC(=O)OCC1=C([NH]N=C1C)C)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"952B639384FC82C7_C5BBDCA38DCC2CD7_6031_UN" | "CCC(CC(=O)OCC1=NC=C([N]1C)Cl)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"25B04C2375233ACB_6B00BED1E00E98A4_6031_UN" | "CCC(CC(=O)OC[C@H]1COC(C)(C)O1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"C0F2EE7F604D7817_25285B28D3F03B9F_6031_UN" | "CCC(CC(=O)OCC(NC(C)C)(C)C)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"3B7F07A998FF49F0_A99760A28DB51B31_6031_UN" | "CCC(CC(=O)OCC[N]1N=C(N)C=C1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"168CFA7D5A221CCB_BFE089685219C989_6031_UN" | "CCC(CC(=O)OCCCC1CCCN1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"B3EFE94FAE4DE9AE_97F504E991E76351_6031_UN" | "CCC(CC(=O)OCCNCC(C)(C)C)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"57A9268C03EDAD63_35EF9D979DE8F500_6031_UN" | "CCC(CC(=O)OCC1=CSC(=N1)CC)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"BB3FB5E66D384C8F_6C527C9070723F6A_6031_UN" | "CCC(CC(=O)OCCC[N]1C=CC=N1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"8171F8E78200E6BB_507D67B1A544AA11_6031_UN" | "CCC(CC(=O)OCC1=CN=C(C)C=N1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"418CA2CEED839421_A5A099B7BB897AE9_6031_UN" | "CCC(CC(=O)OCCCC1=C[NH]C=N1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"8F3C95F46C7C7A96_A57E01BD20875231_6031_UN" | "CCC(CC(=O)OCC[N]1N=C(N)N=C1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"B356F2479BC5AF05_343419E0FEADA0C5_6031_UN" | "CCC(CC(=O)OCC(CC(C)C)(C)N)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"1C3DA447E8BFEF9E_CC4C4FCAA09FD677_6031_UN" | "CCC(CC(=O)OCC1CCN(CC)C1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"2AE6201BD8D60BEB_B2DF735678E3A34F_6031_UN" | "CCC(CC(=O)OCCCOCC(C)C)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"A563FB322004B6F3_BCC468EE78BC140E_6031_UN" | "CCC(CC(=O)OCCCNC(C)(C)C)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"BC4C8094250FA59C_58AA421973E0F9BB_6031_DP" | "CCC(CC(=O)OCC12CC(CNC1)C2)C3=CC=CC=C3" | 21 | "99BC2B0F65547B51" |
"261331BBFF77A899_29F3D8AC79542788_6031_UN" | "CCC(CC(=O)OCC1(CC1)C(F)(F)F)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"7EFF218A16C637D6_A3D5924DEB08DEDF_6031_UN" | "CCC(CC(=O)OCC(N)C1=CC=CO1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"DB1CAA551C6C931F_4EDE23B93CF84F45_6031_UN" | "CCC(CC(=O)OCCC(CCC)CN)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"D742381780370F96_30C28D7911BE6119_6031_UN" | "CCC(CC(=O)OCCN1CCSCC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"D89068259E6D2AFC_A79E7BBBB030AA0E_6031_UN" | "CCC(CC(=O)OCC(C(OCC)=O)C)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"4F28F58AC86C3475_0B2331C7CF431EC4_6031_UN" | "CCC(CC(=O)OCC(C)CC(C)(C)N)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"053C574E25CF5353_C21E85BD797ACA11_6031_UN" | "CCC(CC(=O)OCC(C(C)(C)N)(C)C)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"354625698175EA11_DC556CE74B009CE6_6031_UN" | "CCC(CC(=O)OCC1=C(N)N=CC=N1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"F2E47F86ACBB5504_3FE3EA41988D17DA_6031_UN" | "CCC(CC(=O)OCC1=NN=C([N]1C)S)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"FEE44816BD89F332_9FF602E341E8E4E3_6031_UN" | "CCC(CC(=O)OCC1C(C)(C)C1(C)C)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"CE4D19063DF2870F_BD92607EFB674874_6031_UN" | "CCC(CC(=O)OCC1=NC(=C(O1)C)C)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"0A9ED09467A4C5F3_D40088FC299BB9C9_6031_UN" | "CCC(CC(=O)OCCC1CSCCN1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"638C0C985E79B2BE_090142620B0C6505_6031_UN" | "CCC(CC(=O)OCC(N)C1COCC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"9D4205A81EFBB54E_20F6B23D1D4E0543_6031_UN" | "CCC(CC(=O)OCCCCNC1CC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"0F5C2AC5B80C3BC0_DBE0629CE5E86397_6031_UN" | "CCC(CC(=O)OCC1=C(C)OC(=C1)C)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"FC0694C02F1D8352_AD53D7F68A0434AA_6031_UN" | "CCC(CC(=O)OCC1(C)CCCCC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"426C6745C3D1B1BF_886DF2F79C3EB4FD_6031_UN" | "CCC(CC(=O)OC1=C(C)OC=CC1=O)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"14164A202EC7B4F0_38F9BF3B4E7BD217_6031_UN" | "CCC(CC(=O)OCC1=C(C)C=CN=C1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"5A6DDD3D5EA08050_B6CCB195078631C3_6031_UN" | "CCC(CC(=O)OCCC1=CC=N[N]1C)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"93E36CFFB1A4F3B3_C794B5D2D0A0E2A9_6031_UN" | "CCC(CC(=O)OC[C@@H]1CC[C@H](N)CC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"E70C92D2E1C60FEB_90E2F332E362E3E0_6031_UN" | "CCC(CC(=O)OCCC1(CN)CCC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"046545A6E4C48FBA_288820ECE9245D94_6031_UN" | "CCC(CC(=O)OCC1=CN=C(N)C=N1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"D98471D4CB1A92EE_EEFF7D8611212EAA_6031_UN" | "CCC(CC(=O)OCCC1CNCCC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"1B0D6667B0D451C6_80CB71AB05C2C896_6031_UN" | "CCC(CC(=O)OCCC1=NC=C[N]1C)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"52740913061BDC4A_76A94A3336F77B6D_6031_UN" | "CCC(CC(=O)OCC1OCC(C)NC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"FF24D9F30AC03D71_8B4CD713023F85E6_6031_UN" | "CCC(CC(=O)OCC1=CC(=N[N]1C)C)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"4DC113B23460D1B6_062FE1EC8B3B365F_6031_UN" | "CCC(CC(=O)OCC1=NC(=C([NH]1)C)C)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"6F67A8C535DBA3D8_1ACEB5068C8B0325_6031_UN" | "CCC(CC(=O)OCCCC[S](C)(=O)=O)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"CCFFEBEA766EFAFA_D76F13F718BA6BCE_6031_UN" | "CCC(CC(=O)OCC1=C(N)N=CN=C1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"E34E7A4162D4E0FC_184D529D26C6B050_6031_UN" | "CCC(CC(=O)OCC1=CC=CC(=N1)C)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"04220AE95C92C121_16437672955610BB_6031_UN" | "CCC(CC(=O)OCC(CC(CC)N)C)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"23AA0440D7A29093_50F17F9EB99BAACA_6031_UN" | "CCC(CC(=O)OCC1(N)CCNCC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"A60C3EDC4C73532A_0F7DB332BB5A914B_6031_UN" | "CCC(CC(=O)OCC(CC(C)(C)C)N)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"4D11F55D0EA795F1_B56D5667FCD225D2_6031_UN" | "CCC(CC(=O)OCC1CCCN(C)C1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"8CA472CC142AF974_3B4AEA9668E740BC_6031_UN" | "CCC(CC(=O)OCCCC(N(C)C)=O)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"14396AD0E3CA3CB4_3D5A8EED0F1989C7_6031_UN" | "CCC(CC(=O)OCCNCC(F)(F)F)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
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