product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"5B9540CC7EB8BF28_D85263D63467A30F_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2CC[C@](CN)(CC2)F" | 21 | "09EE7350571D175E" |
"003694D4C4205571_5A0CD415C144FE47_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OC[C@@H]3C[C@@H]2CC[C@@H](C2N)C3" | 21 | "09EE7350571D175E" |
"CC8F0E87702C0CFC_43848C9B723B82B6_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=NO2)C(F)(F)F" | 21 | "09EE7350571D175E" |
"076BB817A586F18F_8B963C50E6876CB0_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC3=NC2=C(C=CC=C2)O3" | 21 | "09EE7350571D175E" |
"82CD67A720332BCD_BF25854110FDB15D_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC(CC)C2=CC=CC=C2" | 21 | "09EE7350571D175E" |
"94DA211C7B179A42_76EC9F1C52637FA2_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=C(OC)C=C(C=C2)Br" | 21 | "09EE7350571D175E" |
"F385BBDC56FBDFDD_2D85B903364154DA_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=CC=C2)B(O)O" | 21 | "09EE7350571D175E" |
"35F696D79DBBA9D1_93EFF67EA17D71C5_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2CCC3=C2C=CC=C3" | 21 | "09EE7350571D175E" |
"FEC17125A3DBFB8F_532DEE6506CC9DD7_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(C)C=C2C)N" | 21 | "09EE7350571D175E" |
"2B57D5FD39614450_CCD0FD2BEDB61CD1_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OC[C@@]2(CC[C@H](C)C2(C)C)C" | 21 | "09EE7350571D175E" |
"E93480813F5B6534_A777CA532BDB804A_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2(CNCC2)C(F)(F)F" | 21 | "09EE7350571D175E" |
"206276325C54ED1B_B9B73B032D0D5D5D_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCC2(CN)CCCCC2" | 21 | "09EE7350571D175E" |
"E0483866F43F0C9F_93E93129E4E0B3B4_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCOCC[N]2C=NC=N2" | 21 | "09EE7350571D175E" |
"8FC73839DA40AAD5_406896035AE780A4_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CC=CC(=C2Cl)OC" | 21 | "09EE7350571D175E" |
"9207B28758F73729_0ABEF145A6658F22_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2(CCOCC2)C3CC3" | 21 | "09EE7350571D175E" |
"17DCBA6A1C9F4A09_704AB27E16317332_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=C(OC)C=CC(=C2)Br" | 21 | "09EE7350571D175E" |
"B8119FD2D32FC9C6_34F8D256C8F0AD07_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC(N)C2=CC=C(C=C2)Cl" | 21 | "09EE7350571D175E" |
"ACA8D9F2611A7D49_D31389A164C0B78B_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(C(=C2)I)I)I" | 21 | "09EE7350571D175E" |
"7E37C49AF6D5D285_FB43792F3F3AB38D_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC3CN(C2CC2)C(=O)C3" | 21 | "09EE7350571D175E" |
"22EE5880CC002663_15DB72F8546D8EC7_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=NOC3=C2CNCC3" | 21 | "09EE7350571D175E" |
"B033B7D60025EDBA_975B2093AE34F003_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCC2OCCN(CC)C2" | 21 | "09EE7350571D175E" |
"C7CE6472FE879E14_C90F49B508932DFE_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(C)N=C2Cl)Br" | 21 | "09EE7350571D175E" |
"D9B8499110806A5E_8792BA700761C575_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CC[C@@H](C(C)=C)CC2" | 21 | "09EE7350571D175E" |
"955980F7BCAE7A22_97DC28729065A992_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCNC2CC[S](=O)(=O)C2" | 21 | "09EE7350571D175E" |
"FE8B5246AE02725D_3A60AC061C14F480_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2C3(CCNC2)CCC3" | 21 | "09EE7350571D175E" |
"18029DCEB809792C_1E4741FCD1B7984A_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCC2(C(C)C)OCCO2" | 21 | "09EE7350571D175E" |
"A3B9D79A50D0D359_F65216324E4F2258_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC3=N[N]2CCCCC2=C3" | 21 | "09EE7350571D175E" |
"78FCEF4197CB9741_7815EC6989C73F28_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCN2CCNCC2(C)C" | 21 | "09EE7350571D175E" |
"4F31C8AED09B372D_1EE6379196F8A23B_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2(C(OC)=O)CCCC2" | 21 | "09EE7350571D175E" |
"D193E8B219381CDB_53245B98BFCA8F33_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC3[C@@H]2C[C@@H](C2(C)C)CC3" | 21 | "09EE7350571D175E" |
"5C85CDD8B12E336A_A3688F1DBAD9F6F9_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC23CCC(C)(CC2)CO3" | 21 | "09EE7350571D175E" |
"01D07B8B4A73BE9A_A627BB1B6370344E_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCOC2(CN)CCCC2" | 21 | "09EE7350571D175E" |
"B6844A7624CFF9DD_B9A3B23EACF45E1C_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCCCN2CCOC2=O" | 21 | "09EE7350571D175E" |
"C1804ABCBB77C8DA_C7CBAEFD4CD09164_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2COC(C)(C)O2" | 21 | "6269CE3201B8511C" |
"E8E7A8F546DD822C_DEF4E56CFB389363_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCCCCCCBr" | 21 | "6269CE3201B8511C" |
"808206FED8CA4B0B_6EC828B0D8EF878D_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCNC2CCCC2" | 21 | "6269CE3201B8511C" |
"C777C70AE7ED91BD_625C06BC51B374B8_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCC2CCCN2C" | 21 | "6269CE3201B8511C" |
"90153A6EE1FD1C07_74DCA1FC830F1322_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCC2CCCCC2" | 21 | "6269CE3201B8511C" |
"A9EEEF04F52404C5_33F0CB965F1CE704_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2CCCCC2N" | 21 | "6269CE3201B8511C" |
"6614C3E9C8FA492D_4ABFC760C899356D_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=CC=CC(=C2)N" | 21 | "6269CE3201B8511C" |
"126C456B8AA61AF7_EBE59CD2D18732AC_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCN2CCNC2=O" | 21 | "6269CE3201B8511C" |
"953453D891D1C09E_732CCFC8F588836C_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC(C)(C)CCCN" | 21 | "6269CE3201B8511C" |
"EA6DC03A946F8E09_63213C80541EAA2D_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=C(N=C(C)S2)C" | 21 | "6269CE3201B8511C" |
"B51C68847685BE20_C889C1726A266FC2_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCNCCCCC" | 21 | "6269CE3201B8511C" |
"FAB924B2DFE8940B_9534039B29999957_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=CC=C2)Cl" | 21 | "6269CE3201B8511C" |
"ABCB1C5FF0E40BBD_22849C21F2366C9D_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2CCC(N)CC2" | 21 | "6269CE3201B8511C" |
"147E58961B275087_6B4A68274BAB2BF1_6031_DP" | "COC(=O)N1CCCC(C1)C(=O)OCC2=CN=C(N)C=C2" | 21 | "6269CE3201B8511C" |
"F49E34811E6889AA_B70922DBA986339D_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=NC=C2)Cl" | 21 | "6269CE3201B8511C" |
"6379C0E9B3E52A5C_C45E00693578E34B_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2(N)CCCCC2" | 21 | "6269CE3201B8511C" |
"5A696BB6FC73E8A3_091509C0C667D621_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=NC=C[N]2CC" | 21 | "6269CE3201B8511C" |
"3B0B9A7A10629A33_E4D3810FED3CF9D0_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCC2=NC=CN=C2" | 21 | "6269CE3201B8511C" |
"C5F61823BE3F9800_59D7CACC5ECB57E7_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2CCN(C)CC2" | 21 | "6269CE3201B8511C" |
"242A14B5D04D7E17_24AD6018EBF398DC_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCOCCC(C)C" | 21 | "6269CE3201B8511C" |
"FF10ACF2A32325EC_4CCA2152B49B1DDF_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCN2CCOC2=O" | 21 | "6269CE3201B8511C" |
"05D7CCA7598BD1ED_613AF1AE1CED6F43_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=NC=C[N]2C=C" | 21 | "6269CE3201B8511C" |
"58BA1BF9DBAFD053_60BC11F64159CADA_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC[N]2C=C(N)C=N2" | 21 | "6269CE3201B8511C" |
"B40697BEB87D894A_7916D1DA255FA6FE_6031_DP" | "COC(=O)N1CCCC(C1)C(=O)OCC2NC(OC2)(C)C" | 21 | "6269CE3201B8511C" |
"072EC4212D55444B_966D6DA6BA8D09AD_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=C([NH]N=C2C)C" | 21 | "6269CE3201B8511C" |
"95487018B6C384AC_3E6E399EE920069A_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=NC=C([N]2C)Cl" | 21 | "6269CE3201B8511C" |
"58617CAB177FE0B1_90D55BEC84E2B2E9_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OC[C@H]2COC(C)(C)O2" | 21 | "6269CE3201B8511C" |
"BE43B72E01198C46_DEFDBE15B71C11D2_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC(NC(C)C)(C)C" | 21 | "6269CE3201B8511C" |
"5D6CEA875D0E0E31_5242859FE959317C_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC[N]2N=C(N)C=C2" | 21 | "6269CE3201B8511C" |
"A940FEF397D42738_44356C5536F5E3C4_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCCC2CCCN2" | 21 | "6269CE3201B8511C" |
"28D4D6067E1A0D5E_6C20E1D4F50B491C_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCNCC(C)(C)C" | 21 | "6269CE3201B8511C" |
"0173E6A3BA5849CA_CE3A78AAF904DF4D_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=CSC(=N2)CC" | 21 | "6269CE3201B8511C" |
"4BE79D4968A8BD5C_978799AD149E1527_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCC[N]2C=CC=N2" | 21 | "6269CE3201B8511C" |
"C602FD9DCC2E9B1D_ABA8828CC1A8805C_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=CN=C(C)C=N2" | 21 | "6269CE3201B8511C" |
"93E9E115969988AF_5E757C8ADF6550A4_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCCC2=C[NH]C=N2" | 21 | "6269CE3201B8511C" |
"F7F35B5DD91C6AAF_5EABE480446B787C_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC[N]2N=C(N)N=C2" | 21 | "6269CE3201B8511C" |
"373E67E00A445F94_CFE1FCDD9A418A88_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC(CC(C)C)(C)N" | 21 | "6269CE3201B8511C" |
"C5202118E61D109D_3799AAF7C473FC3A_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2CCN(CC)C2" | 21 | "6269CE3201B8511C" |
"B82A082D34800BE4_490A966B1C0F8902_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCCOCC(C)C" | 21 | "6269CE3201B8511C" |
"F00720C583ECAB3C_47118DD31C503E43_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCCNC(C)(C)C" | 21 | "6269CE3201B8511C" |
"137313B42E45D415_A37FA724170CD3F6_6031_DP" | "COC(=O)N1CCCC(C1)C(=O)OCC23CC(CNC2)C3" | 21 | "6269CE3201B8511C" |
"CD40DB6F3BB5B018_D2263D911DB80DC5_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2(CC2)C(F)(F)F" | 21 | "6269CE3201B8511C" |
"FD13D08E895F234F_580077708FE4F492_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC(N)C2=CC=CO2" | 21 | "6269CE3201B8511C" |
"2688E32D3ACF623C_B50BC68458146508_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCC(CCC)CN" | 21 | "6269CE3201B8511C" |
"5C908F5AF530EB58_CB17684475524B54_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCN2CCSCC2" | 21 | "6269CE3201B8511C" |
"656BE1BE288471F7_5C4B9E86D4DC8043_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC(C(OCC)=O)C" | 21 | "6269CE3201B8511C" |
"3C3C3C6CDC380A62_F0F6D4FAABAF3489_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC(C)CC(C)(C)N" | 21 | "6269CE3201B8511C" |
"163FACB2B49AC82E_39CB60801D96E05C_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC(C(C)(C)N)(C)C" | 21 | "6269CE3201B8511C" |
"CCCCDD88F5E03541_278089DA2FECB6AB_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=C(N)N=CC=N2" | 21 | "6269CE3201B8511C" |
"2460C1A94C710C32_C4360F7CFC613D97_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=NN=C([N]2C)S" | 21 | "6269CE3201B8511C" |
"747B2258A0C3D27D_6423E7DE2504CEAE_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2C(C)(C)C2(C)C" | 21 | "6269CE3201B8511C" |
"42E181D78C3D8399_464785439F8B6239_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=NC(=C(O2)C)C" | 21 | "6269CE3201B8511C" |
"682BA174194ED28C_2FD56DC14D779384_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCC2CSCCN2" | 21 | "6269CE3201B8511C" |
"F06D08EBFFE98378_F2D4A75F6FE04F48_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC(N)C2COCC2" | 21 | "6269CE3201B8511C" |
"96FDA1246C76FA2B_DB23570079A22F0E_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCCCNC2CC2" | 21 | "6269CE3201B8511C" |
"BD142E7A1A62334A_203587A1810449DA_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=C(C)OC(=C2)C" | 21 | "6269CE3201B8511C" |
"DEB64A1A43389D22_568632CBEEE81EE7_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2(C)CCCCC2" | 21 | "6269CE3201B8511C" |
"133C783AC1853B92_73B817CAF8D29EB0_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OC2=C(C)OC=CC2=O" | 21 | "6269CE3201B8511C" |
"FB56AC12F1F23241_C32C5A062A97F85A_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=C(C)C=CN=C2" | 21 | "6269CE3201B8511C" |
"837B7DAB9A554244_4D1954A8636A1B8E_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCC2=CC=N[N]2C" | 21 | "6269CE3201B8511C" |
"A1CD94B55EB9044C_3C4150EFB44CC8E4_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OC[C@@H]2CC[C@H](N)CC2" | 21 | "6269CE3201B8511C" |
"79754B0E762C6F3B_6B37160F878EC9AD_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCC2(CN)CCC2" | 21 | "6269CE3201B8511C" |
"40F0D980D2B0DA92_D35DC5D18DC877D9_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=CN=C(N)C=N2" | 21 | "6269CE3201B8511C" |
"F72505AC5C4C4D05_152A98BB75CD04E7_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCC2CNCCC2" | 21 | "6269CE3201B8511C" |
"194418E59DBC9E1A_7B1E9496612EE2DB_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCC2=NC=C[N]2C" | 21 | "6269CE3201B8511C" |
"674C79BBF6978EB3_8D7CAF0E521B5120_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2OCC(C)NC2" | 21 | "6269CE3201B8511C" |
"9D9FB79FB1DE4814_7099322E66D3AFAB_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=N[N]2C)C" | 21 | "6269CE3201B8511C" |
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