product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"2BC281991AA553FF_78B407374D9744CD_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OC3=C(OC(C)C3=O)C" | 21 | "7D146594C2DA1C1D" |
"86BDCDE9C9A0B24A_130371A42F16FDC0_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3CCC(C)(C)O3" | 21 | "7D146594C2DA1C1D" |
"075318C752AB1FD5_7BE25AAD2878348C_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3(CC)CCCN3" | 21 | "7D146594C2DA1C1D" |
"C7097A60A92DCA35_5061370E1F84A7C5_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC(COC(C)=O)N" | 21 | "7D146594C2DA1C1D" |
"726A19050BF16802_106089BDC3263FEF_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCCOCCOC" | 21 | "7D146594C2DA1C1D" |
"5FC8F9F683B97547_C9E81D6DAAB9C5B6_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3(OC)CCCC3" | 21 | "7D146594C2DA1C1D" |
"2F789265711B8DA2_221A0132979E2404_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCCNC3CCC3" | 21 | "7D146594C2DA1C1D" |
"A2B9A3067FB95F74_331687EF479300DD_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=CC=C(SC)S3" | 21 | "7D146594C2DA1C1D" |
"2FA1AB13B9F97518_1A7A665A5D30D8F2_6031_DP" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3(N)CCNCC3" | 21 | "7D146594C2DA1C1D" |
"E4F7FFCC4B351FAC_BD812A0977BBFA78_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=C(N=CC=C3)Br" | 21 | "7D146594C2DA1C1D" |
"478AC8E889F60495_C7EEF1739FA763A8_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCC3(N)CCOC3" | 21 | "7D146594C2DA1C1D" |
"767CBEC1CAA7AA4C_92447A903A250971_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC(N)C3CCCO3" | 21 | "7D146594C2DA1C1D" |
"1034DFE0A47C1B9D_62B1D61B0517433A_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=C(N=C(S3)Cl)Cl" | 21 | "7D146594C2DA1C1D" |
"0466F4EF588F8429_89E05517CFB4E4E8_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCCOCC(F)F" | 21 | "7D146594C2DA1C1D" |
"737BDE2DC553172F_48BD5300DB698572_6031_DP" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC(CC(C)C)CN" | 21 | "7D146594C2DA1C1D" |
"38840558C30144F1_F13B39D10191264F_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC(C3CC3)C4CC4" | 21 | "7D146594C2DA1C1D" |
"968FB943A905F0E0_FA73B9FB8751C185_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3([S](C)(=O)=O)CC3" | 21 | "7D146594C2DA1C1D" |
"8DFDD54F072E8AB5_61B32B5217567F02_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=CN=CC(=C3)N" | 21 | "7D146594C2DA1C1D" |
"4B19848B49018E90_EE6A6C8FB9E67E13_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=CN=C(N)C=C3" | 21 | "7D146594C2DA1C1D" |
"73D40D0271576310_C0FBA01C6184E182_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCOCCNCC" | 21 | "7D146594C2DA1C1D" |
"81656290B9AC939E_417D41B89E032A46_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCCC3=CSC=N3" | 21 | "7D146594C2DA1C1D" |
"F81500A33EDDC3FC_73B64D69D8594EDA_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC(CN)C3CCC3" | 21 | "7D146594C2DA1C1D" |
"558E228E1F7EC3BF_77DFB0572593B1E1_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCC3=CSC=C3Br" | 21 | "7D146594C2DA1C1D" |
"BC311A9A38D691D9_5F4218EBC8AD47CC_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3(N(C)C)CCC3" | 21 | "7D146594C2DA1C1D" |
"B2942DDB33EBDE70_90F80BEECF45AE4B_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=CC=C(C=C3)I" | 21 | "7D146594C2DA1C1D" |
"4A556ED3D96F793E_F907034F1E87526E_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC(C(C)C)C(C)C" | 21 | "7D146594C2DA1C1D" |
"E459FF2EE7112EEB_FDC546ADA8F5F453_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3(CN(C)C)CC3" | 21 | "7D146594C2DA1C1D" |
"F9028BCE900FD33A_162DB769C316BA74_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=NC=N[N]3CC" | 21 | "7D146594C2DA1C1D" |
"736467F8DC783D1B_878D24181D179FC4_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3(CNCCC3)F" | 21 | "7D146594C2DA1C1D" |
"BEC09D0804F69684_D16CC41C674BD1A6_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3N(C)C(OC3)=O" | 21 | "7D146594C2DA1C1D" |
"B487BCB7667342A1_9965A9A40F2BA85D_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCC3(OC)CCC3" | 21 | "7D146594C2DA1C1D" |
"1B3CFA0EBB33A679_2A2C0A1FF299CB18_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCC3(N)CCCC3" | 21 | "7D146594C2DA1C1D" |
"4CB4419EC49C6D62_076488914B266D2A_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=NC=NC(=C3)Cl" | 21 | "7D146594C2DA1C1D" |
"9A97D6227EF3FD25_36E2ACC8ADF66292_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCOC(C)(C)CN" | 21 | "7D146594C2DA1C1D" |
"D11161CE4600605F_468E7B02BFD7BCF7_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC4(C)CC3CC3C4" | 21 | "7D146594C2DA1C1D" |
"D1DCBEC5BD6FCDC6_7D6394342BB7CCB1_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=N[N](C)C=C3Br" | 21 | "7D146594C2DA1C1D" |
"BB7419DF2F04977E_637A7D8C96257407_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=C(N=N[N]3C)Br" | 21 | "7D146594C2DA1C1D" |
"F19FC3076324FC24_3A288ACC016830CF_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC(N)C3CCCC3" | 21 | "7D146594C2DA1C1D" |
"5895D028BD7F5185_1F8AEE45B5595CB6_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=C[N](C)N=C3Cl" | 21 | "7D146594C2DA1C1D" |
"9CC45DC6E47637EC_4752A9B73A1B93BE_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCC(N)C(F)(F)F" | 21 | "7D146594C2DA1C1D" |
"EE4DA70EBDC78EC2_370BAB291D5F2BCF_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC(OC)(C)C3CC3" | 21 | "7D146594C2DA1C1D" |
"FF2F089B3123D9F3_B85944BD84436967_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC[N]3N=C(N=C3)Br" | 21 | "7D146594C2DA1C1D" |
"20492C8164E3C0C0_5BD31CA5004BDE39_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=NC=C(N=C3)Br" | 21 | "7D146594C2DA1C1D" |
"441BF79EDF9F0061_069BA1255CDC78E7_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=CC=C(C=C3)Br" | 21 | "7D146594C2DA1C1D" |
"26EB522288DE25BB_3E77F1430F4C0A5C_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCC#C[Si](C)(C)C" | 21 | "7D146594C2DA1C1D" |
"908B6C14338939F5_33C49F5E6AC79BDD_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCC3CCOC3=O" | 21 | "7D146594C2DA1C1D" |
"FD832FE7043E4D1F_D4A78AA0CE5DDD3E_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCN(C)C3CCC3" | 21 | "7D146594C2DA1C1D" |
"674DBDF746C0B934_FD4141DB25128D69_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCCC3=CON=C3" | 21 | "7D146594C2DA1C1D" |
"30F57C99DE60FBDC_E52AD8D06422AD85_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=C(C)N=CC=C3" | 21 | "7D146594C2DA1C1D" |
"FE0317BD5405AE6C_88284E305B52C5CD_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=C(C(=NS3)Cl)Cl" | 21 | "7D146594C2DA1C1D" |
"EB710801C36FDE11_8B782869AE65C654_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCC3CCOCC3" | 21 | "7D146594C2DA1C1D" |
"F913E7DCD3572062_98A83A50453340BD_6031_DP" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCC3CCCNC3" | 21 | "7D146594C2DA1C1D" |
"5D9F82C0D0D953F9_D88544EBD2EE0708_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=C[N](CC)N=C3" | 21 | "7D146594C2DA1C1D" |
"9BAD5208E26E7883_C0A71953FD44650A_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=C(C=N[N]3C)Cl" | 21 | "7D146594C2DA1C1D" |
"384BC84AED85E124_7CB30CD96B6FA649_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=C(C=N[N]3C)Br" | 21 | "7D146594C2DA1C1D" |
"50C6B6B05FC85899_36D30F216545D5A9_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=C(SN=C3C)C" | 21 | "7D146594C2DA1C1D" |
"C8C457E5553C1856_A2082312467121EB_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=N[N](C)C=C3Cl" | 21 | "7D146594C2DA1C1D" |
"ABD0275E6DC40AB0_04FB5489CC7B5B03_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=N[N](CC)C=C3" | 21 | "7D146594C2DA1C1D" |
"38636952FCE764A5_1DC6FEFEC86E997B_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCC3=CC(=NO3)Br" | 21 | "7D146594C2DA1C1D" |
"F7E3F5EA4A1D4089_81AC6F6383543494_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3CCNC3CC" | 21 | "7D146594C2DA1C1D" |
"F6A101D27F70074A_30AA16A1E0E07AE3_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3CCCC3(F)F" | 21 | "7D146594C2DA1C1D" |
"EDDA9E5E338321B9_B633B18CC11A1871_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OC[CH]4C[C]3(C[CH2]C3)C4" | 21 | "7D146594C2DA1C1D" |
"66446704509AC8CF_5FDBB0E8B0B6AEF0_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCCCCCC#C" | 21 | "7D146594C2DA1C1D" |
"D5DD03D8572B91A6_3D62CACE2D07B0F7_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC(C(CC)C)OC" | 21 | "7D146594C2DA1C1D" |
"3832E0665FCFAD1D_C7AFDE1758B2A654_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCCC(C)(C)CN" | 21 | "7D146594C2DA1C1D" |
"A1077738EE480669_9B83A482B5E17305_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=CC(=CC=C3)Br" | 21 | "7D146594C2DA1C1D" |
"5236B2976601ABE6_071E35D1FC9C6372_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCCCC(F)(F)F" | 21 | "7D146594C2DA1C1D" |
"9BBE9071442CD5BC_056049A1F70B3106_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=C(C)C=CC=C3" | 21 | "7D146594C2DA1C1D" |
"A34B3C511330CB68_69D640E483158897_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3CCC(F)(F)C3" | 21 | "7D146594C2DA1C1D" |
"0441338A8B1FB1F5_4EAA1C6ABFD5CF55_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3(C)COCCN3" | 21 | "7D146594C2DA1C1D" |
"5FE2EF33B9A1FBCE_4B0F59FB66B18D3C_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3NCC(C)(C)C3" | 21 | "7D146594C2DA1C1D" |
"F8956F01C42D1980_C5F8A1090970750E_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCCNC(C)C#N" | 21 | "7D146594C2DA1C1D" |
"7CDFFBC5E906A1E5_8B8991EBB3F3C46D_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3CC(OCC)C3" | 21 | "7D146594C2DA1C1D" |
"F06346E15C3F064B_B52C47679F9008FB_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OC[C@@H]3C[C@H]3C(F)(F)F" | 21 | "7D146594C2DA1C1D" |
"F462BD576630E720_C18FA412F6D5DD98_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3CN(C)C(O3)=O" | 21 | "7D146594C2DA1C1D" |
"E68E952EAEF56357_51AF132029313784_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=N[N](CC)N=C3" | 21 | "7D146594C2DA1C1D" |
"222B037B01A12946_7255F7D270005D5E_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3NC(=O)NC3=O" | 21 | "7D146594C2DA1C1D" |
"7924482E222CAB6F_D042B08B9B7C35A8_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCC3=CCCCC3" | 21 | "7D146594C2DA1C1D" |
"0D34A99782E58492_D17F6FE7BCBFA902_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3CC4CCC3O4" | 21 | "7D146594C2DA1C1D" |
"248DD42CA97C8F9D_8EB43C31DF47CDB3_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCC3=NC=N[N]3C" | 21 | "7D146594C2DA1C1D" |
"F17FDBA090B614D9_7168F5C2F80806C0_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3CC4CC3C=C4" | 21 | "7D146594C2DA1C1D" |
"54C23D44423E485D_1260E522DEB41E42_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC(CC)C(=O)OC" | 21 | "7D146594C2DA1C1D" |
"39D62C62FC156C5F_93DA0F21EA357568_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OC[C@@H]3C[C@H](OC)CN3" | 21 | "7D146594C2DA1C1D" |
"466CB5FD400E6576_FD0F5A64EFE9D860_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3(COC)CCC3" | 21 | "7D146594C2DA1C1D" |
"FB0F1F79BDB5516E_AFD90F7A1923C0AB_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCOCCCOC" | 21 | "7D146594C2DA1C1D" |
"BB4BD24639F92EFE_3DBD503E25C58832_6031_DP" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCCC3CCCN3" | 21 | "7D146594C2DA1C1D" |
"63F8FD70E8659126_0F3B6DD9090A744B_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=CC=NC(=N3)C" | 21 | "7D146594C2DA1C1D" |
"8E0F39A8EF7A700A_FD464A1DB43FC40F_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=CN=C(CC)S3" | 21 | "7D146594C2DA1C1D" |
"BC5F80F3721BCCCC_45195A1D6D7C3D2C_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCC3=C[N](C)N=C3" | 21 | "7D146594C2DA1C1D" |
"1A2D2133217E74A3_1248D0E4B12AA11A_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=C(C=CC=C3)Br" | 21 | "7D146594C2DA1C1D" |
"8D9E64D24206CA05_C810245EC71A5C54_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCC3=CN=CC=C3" | 21 | "7D146594C2DA1C1D" |
"C23C53E26D31A166_C8C2F130C0DB0AC4_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCNC(NCC)=O" | 21 | "7D146594C2DA1C1D" |
"DFCDB0138D765B98_887FCA1E50488C8E_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCC3CCNCC3" | 21 | "7D146594C2DA1C1D" |
"979698B4C21C8BD3_D4098878BE7B6079_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCC3CC(F)(F)C3" | 21 | "7D146594C2DA1C1D" |
"B82D0620A8517CD9_3ED8C6FEDAEBC2CC_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=C(SC(=C3)Cl)Cl" | 21 | "7D146594C2DA1C1D" |
"A61E9F2401AC6BD2_732F85891B016465_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCCC3=C[NH]N=C3" | 21 | "7D146594C2DA1C1D" |
"4F7463AF316C1F02_2C9F5D5FD94C7876_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3(S)CCCCC3" | 21 | "7D146594C2DA1C1D" |
"2AEFAD96FEB65A69_054DAB878651E059_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=CN=N[N]3CC" | 21 | "7D146594C2DA1C1D" |
"F68202342F48D3D6_8C7E5B9E6291FEAD_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=CC=N[N]3CC" | 21 | "7D146594C2DA1C1D" |
"D483C81726EE78C5_8241C7D37B1934D9_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC(C(OC)=O)(C)N" | 21 | "7D146594C2DA1C1D" |
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