product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"96B7E8D100E7F32F_69194270978C18FC_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=C(ON=C2Br)C3CC3" | 21 | "09EE7350571D175E" |
"08885B71F2232CA1_70D53CE8F888B9EB_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCN2C[C@@H](C)NC[C@@H]2C" | 21 | "09EE7350571D175E" |
"7CD8C37535C940A2_E08F2557B30231A5_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=N[N](C(=C2)C)C(F)F" | 21 | "09EE7350571D175E" |
"0124CEB5E803BCE2_99936E11A3A5F046_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC3C[C@@H]2CCCC[C@H]2O3" | 21 | "09EE7350571D175E" |
"C7B48997B2333C74_42F9669715234003_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=C(C(=C(C=C2)Cl)F)F" | 21 | "09EE7350571D175E" |
"F8DF312CEE65C2BF_3FCE1609F020F3F6_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=C([S](C)(=O)=O)C=CS2" | 21 | "09EE7350571D175E" |
"78D96111DCBA6B1C_D4D97958BA6A64C5_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OC[C@]23CNC[C@H]2CCCC3" | 21 | "09EE7350571D175E" |
"BDAFD59CC8A1A071_DC3534D2FEFE237D_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=C(C(=CC(=C2)Br)Cl)F" | 21 | "09EE7350571D175E" |
"4C5D39E520D3125D_4D6541BAC18ED4D1_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCC2=C(NC)C=CC=C2" | 21 | "09EE7350571D175E" |
"C6980EB0DF0D95E8_8D4251F7B81F18D3_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC23OC(C)(C)C(C2)(N)C3" | 21 | "09EE7350571D175E" |
"8E6EA45C0C66FC9D_F7A49CF0D6CA089C_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCOC2=C(N)C=CC=C2" | 21 | "09EE7350571D175E" |
"8760A62875E88E1C_905B4377286966E9_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=N[N]3C(=C2)C=CC=C3" | 21 | "09EE7350571D175E" |
"18B95C8235EB378F_1AFE415640BABC10_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=C(N=C(OC)C=C2)C" | 21 | "09EE7350571D175E" |
"F4BE2D219D74BCF9_C7178627E1D9C23E_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC3=CC2=C(C=CC=N2)[NH]3" | 21 | "09EE7350571D175E" |
"A7CA327E8A0C5D21_6254FFCF60D06581_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OC[C@]23CCC[C@H]2NCCC3" | 21 | "09EE7350571D175E" |
"ADFC22EF3713A06A_8AC4301E9E0A1EBA_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CSC=C2C(OC)=O" | 21 | "09EE7350571D175E" |
"3B35C1F2291810DA_A371DCC21B6FE171_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OC[CH]2C[C]3(C2)C[C](F)(F)C3" | 21 | "09EE7350571D175E" |
"40BEB84FAD5693C2_2CC023E971F722EC_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C=C2)SC#C" | 21 | "09EE7350571D175E" |
"8160676E759DAA70_A7CCE9F14C6B8814_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=NN=C(C(C)(C)C)S2" | 21 | "09EE7350571D175E" |
"F55E0CF30AB3E5C1_98ABDDB754A66254_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC23CCCN(CCC2)C3" | 21 | "09EE7350571D175E" |
"2A0CFE20A70B1E0D_254F589B75188D3B_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC=C(CCC=C(C)C)C" | 21 | "09EE7350571D175E" |
"3573F3B68B4BF353_940BA80EE3C08BF5_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=N[NH]C3=C2CNCC3" | 21 | "09EE7350571D175E" |
"9F4424D9D9166C5E_A6B027C2B9CAF93B_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC[S](=O)(=O)C2=NN=C[NH]2" | 21 | "09EE7350571D175E" |
"BC8E36A87B42D306_7DD7A141866729D7_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC3(COC)CC2OC2C3" | 21 | "09EE7350571D175E" |
"75356004016DD9D1_004E67F08A74A0FD_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2(C(C)(C)C)CNCC2" | 21 | "09EE7350571D175E" |
"DE5237684085369E_9B7E77156751AB71_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OC[C@@]23[C@@H](C(OC2)=O)CCN3" | 21 | "09EE7350571D175E" |
"40898C19C3EC240A_7BDAF8559BB705BB_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2OCC3(NC2)CCC3" | 21 | "09EE7350571D175E" |
"5FF40656C083C27C_471595073AB93B60_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC(N)C2=CC(=CC=C2)I" | 21 | "09EE7350571D175E" |
"438FE4804CAD30A3_E650064628BDE04D_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC[C@@H](N)C2=CN=CC=C2" | 21 | "09EE7350571D175E" |
"40CA913C8AD8B549_BD1BA8E9DD8314F7_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2(C(OC)=O)CNCC2" | 21 | "09EE7350571D175E" |
"3DDD645F0187C0FD_45F2D93B13B05EC0_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC23CCC(CN)(OC2)C3" | 21 | "09EE7350571D175E" |
"1A8F8C5747C1BEA5_4B8D08F1341E7FB5_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2(C(OC)=O)CC=CC2" | 21 | "09EE7350571D175E" |
"1FEB38C900013E11_9B1879C073ED6DCA_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=CS2)C(F)(F)F" | 21 | "09EE7350571D175E" |
"9982E82E94C01989_AFAF915E9A21E3DA_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC3=CC2=CC=N[N]2C=C3" | 21 | "09EE7350571D175E" |
"26516F3EBA12499A_5210E45D4C0E4719_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2(CCN)CCNCC2" | 21 | "09EE7350571D175E" |
"A30BA87EBE46EAFA_0275CFFDD1A5A7A2_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC[S](=O)(=O)C2=CN=N[NH]2" | 21 | "09EE7350571D175E" |
"58DA57F74D7A8DD0_F3813725B663B7E3_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CN=C3COCC[N]23" | 21 | "09EE7350571D175E" |
"5A4BBA97F964E697_EE1594894D801B3E_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OC[C@H]2CC3(CN2)OCCO3" | 21 | "09EE7350571D175E" |
"54FAF4FD32ACF59A_D94D6D6476C0BC6B_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=C(C(=C(C=C2)Br)Cl)F" | 21 | "09EE7350571D175E" |
"34EC50111D94F54B_FA8873E55768196F_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2CCCC3=C2N=CS3" | 21 | "09EE7350571D175E" |
"E0CCCC6AD67392B0_9F11E79A97B0EA3B_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2CCC(CN2C)(F)F" | 21 | "09EE7350571D175E" |
"C2B28282F274EA20_233A1E90D3FDEFC5_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=C(OC)C=N2)F" | 21 | "09EE7350571D175E" |
"E900A84FF3D0C57C_0F459B28716C79CC_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC(N)(C2CC2)C(F)(F)F" | 21 | "09EE7350571D175E" |
"ACE463B86AF4EA7B_053202CBFBA80740_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2(C)CN(C2)C3CCC3" | 21 | "09EE7350571D175E" |
"6FB15449590C202D_BB679C60379CCFC7_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC3=CC2=C(C=CC=N2)S3" | 21 | "09EE7350571D175E" |
"2F01FE53BC588845_365F1D87776DAAB2_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2CC[C@@H](N2)C(F)(F)F" | 21 | "09EE7350571D175E" |
"F1F81EA2D7AD9484_2A3EE1A0B1B87BCC_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC3=C2CNCC[N]2N=C3" | 21 | "09EE7350571D175E" |
"D3656DBB86A65E12_D3C88C9CD33337A4_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=C(OC=N2)C3CNC3" | 21 | "09EE7350571D175E" |
"A876EF139D66E543_389737E313BF4F71_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=C(C)C=C(C=C2)CN" | 21 | "09EE7350571D175E" |
"C371C5FD1835CEEA_672A94D56DFB5FAB_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC(CCCCCC)CC" | 21 | "09EE7350571D175E" |
"823BE8FCA08EE83C_34F675753F89F27E_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2(C(OC)=O)NCCC2" | 21 | "09EE7350571D175E" |
"9FEE3A795891C075_AD67AE3E83DBBA8A_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCCNC2CCCCC2" | 21 | "09EE7350571D175E" |
"27C427192439E286_32ABA8F925ABB0B9_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=C(OC)N=CC(=C2)N" | 21 | "09EE7350571D175E" |
"823BE8FCA08EE83C_ABD425C3F8C347DC_6031_DP" | "CC(C)C1=C(SN=N1)C(=O)OCC2(C(OC)=O)CCCN2" | 21 | "09EE7350571D175E" |
"57CB56B7D947799A_8C5996348F633369_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2(COCC(C)(C)N2)C" | 21 | "09EE7350571D175E" |
"B867CE8E41383177_FE7A94D6457D68EC_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC3CCC2=NN=C[N]2C3" | 21 | "09EE7350571D175E" |
"134F8DF1FAAD5743_C9F0FFB58DBFA36D_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2(C)CCCCC2(F)F" | 21 | "09EE7350571D175E" |
"9F3D20B5AB37C8B9_C1263008FB798050_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=NC(=NO2)C3CCC3" | 21 | "09EE7350571D175E" |
"06C58000C8924FE8_411B2FA0FA2C79A8_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=C(SC(=N2)C3CC3)Br" | 21 | "09EE7350571D175E" |
"428C334DE6E1AF12_EFCBD0A3AF551607_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2(CCl)CN(C2)C3CC3" | 21 | "09EE7350571D175E" |
"CEE61E72FDDB1008_3BAE622D76B440D4_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCOCC2CCNCC2" | 21 | "09EE7350571D175E" |
"3381F258D8E0AA22_C23F08D89B1FA4B3_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC3CNCC2(CCC2)O3" | 21 | "09EE7350571D175E" |
"4EED0AAAE7DFA859_6553E5D50133FF83_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCNC(=O)N2CCCC2" | 21 | "09EE7350571D175E" |
"DCFEA3ED5AC95744_509308D484BAAC79_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=NO2)C(C)(C)C" | 21 | "09EE7350571D175E" |
"EAB5074D1F49C2E8_843DD1B3C9DE770A_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OC[C]2(NC)C[C]3(C2)C[CH2]C3" | 21 | "09EE7350571D175E" |
"76B3875664B749FC_BE40DBDCE179D664_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OC[C@H]3[C@H]2CCCC[C@H]2[C@@H]3N" | 21 | "09EE7350571D175E" |
"5E3123A1DA871E19_69D326E240439E66_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2CCCN2[S](=O)(=O)F" | 21 | "09EE7350571D175E" |
"6BFA730783F3EAD7_E4E2A1DD7F0897AC_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC3=C2CCNC2=CC=C3" | 21 | "09EE7350571D175E" |
"606F9F370616E943_0D1CDB6491CDE064_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=NC=C([N]2C)[N](=O)=O" | 21 | "09EE7350571D175E" |
"6195D8BCBB0C2DE4_EAD1D6F6953E2015_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCC2=C(C=CC(=N2)C)Br" | 21 | "09EE7350571D175E" |
"FE8B5246AE02725D_9E42F27E34205178_6031_DP" | "CC(C)C1=C(SN=N1)C(=O)OCC2C3(CCNC2)CCC3" | 21 | "09EE7350571D175E" |
"31545E630B998710_631309CF74E07665_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2(CCOCC2)C3CO3" | 21 | "09EE7350571D175E" |
"D3A491407F953A76_F9E80414E68CB621_6031_DP" | "CC(C)C1=C(SN=N1)C(=O)OCC[C@@H]2CCNC[C@@H]2C=C" | 21 | "09EE7350571D175E" |
"EC9DBE441AD139E4_DD4DE4C6B3C6BE23_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2CCCCC(F)(F)C2" | 21 | "09EE7350571D175E" |
"9A063982EE65DC76_37348104FC263129_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=C(C(C)(C)C)OC=N2" | 21 | "09EE7350571D175E" |
"65BB91D38F8A9813_C742DA11E242F0BC_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2(NCCCC2)CC=C" | 21 | "09EE7350571D175E" |
"4644AADB6467F305_E3FF1C9E4D12EA30_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=C(N)C=CC(=C2F)Br" | 21 | "09EE7350571D175E" |
"D33DFE76CE692338_BE80D899ACE16E90_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCN2CC(C)(C)SCC2" | 21 | "09EE7350571D175E" |
"33FB5C18E2EB07A7_CC4C77F0B8A39BC0_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCOC2=NN=C(C=C2)Cl" | 21 | "09EE7350571D175E" |
"63945EAC403801BB_06BC73257B308C6A_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2(N)CCC(F)(F)CC2" | 21 | "09EE7350571D175E" |
"34F876C4CCFD93DA_00822C3A1BEE29C6_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=C(C(=CC(=C2)C)Br)F" | 21 | "09EE7350571D175E" |
"6939905A5EB38637_8051A1BA0402BE46_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2(CC(N(C)C)=O)CC2" | 21 | "09EE7350571D175E" |
"C2E4F85BAE958BB8_D2FDD03858BBD370_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCOCCOCCCC" | 21 | "09EE7350571D175E" |
"1E583A11D0B67873_4C7AB88EEC389353_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC(F)(F)CN2CCCC2" | 21 | "09EE7350571D175E" |
"69797521982CC58F_9B1B9F895E446E5A_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCN(C)C2CNCCC2" | 21 | "09EE7350571D175E" |
"FECA3DD07F862EAA_13E1DFABFEF576B8_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCCN2C(=O)CCC2=O" | 21 | "09EE7350571D175E" |
"4458EDB3DC3B2656_EA0A1DE16448EB6C_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=NC(=C[NH]2)C(C)(C)C" | 21 | "09EE7350571D175E" |
"60D6AB21188FA09C_E6CF5C46CA3CA6C4_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC(C)CC2=CC=N[N]2C" | 21 | "09EE7350571D175E" |
"D26426332D952290_AB8AD5014AC9A125_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCCOCCOCCCl" | 21 | "09EE7350571D175E" |
"F3EA1FCB7EAFF341_66D5825C79CCE5BE_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OC[C@@]23[C@](CCC2)(F)CNC3" | 21 | "09EE7350571D175E" |
"CCB24A2BB1E80836_6128B1634889CD82_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC[N]2N=C(C)C(=C2)CN" | 21 | "09EE7350571D175E" |
"CC4A990131C24F66_46436AFEA1FF427B_6031_DP" | "CC(C)C1=C(SN=N1)C(=O)OC[C@]23CCCC[C@H]2CNC3" | 21 | "09EE7350571D175E" |
"F0CA2AB96B3AFB20_904FD4D15FB94761_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C[N]3C2=NC=C3" | 21 | "09EE7350571D175E" |
"5825D433CC9D98AF_A5F47E0CE8E1F56F_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCCC2=C(N)C=CC=C2" | 21 | "09EE7350571D175E" |
"90D5298E552BDFFE_099516D34171A27D_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2(CC3CCC2C3)C#N" | 21 | "09EE7350571D175E" |
"A306B7AB8BB6BDF4_30FEBA9E39282B4A_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCSSC2=NC=CC=C2" | 21 | "09EE7350571D175E" |
"FC9FA4F0D3931359_B89F40BC710CD562_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OC[C@@]2(C[C@H]3CC[C@@H]2C3)C#N" | 21 | "09EE7350571D175E" |
"767231C8219A8162_A0AB908523C4BC16_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCC(CCN(OC)C)C" | 21 | "09EE7350571D175E" |
"D607C99F56DC591C_FD769CEC063C87CD_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=C(C(=CC=C2F)Br)Cl" | 21 | "09EE7350571D175E" |
"3D351E942D9D677C_88EBAD3B08819A45_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=NOC(=C2)CC3CC3" | 21 | "09EE7350571D175E" |
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