product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"8C7B48B0C5661317_E5A6D667C3D3C7AA_6031_UN" | "O(C(=O)CC1CNCCC1)CC2CC3CCC(C2)[S]3(=O)=O" | 21 | "C7C39F2BA1295965" |
"0D069799CD2A6A32_F83274C797DF7BDC_6031_DP" | "O(C(=O)CC1CNCCC1)CC2CCC3(CN2)CCCC3" | 21 | "C7C39F2BA1295965" |
"36428BA247BE79D3_4E247B4BDAEFB48D_6031_UN" | "O(C(=O)CC1CNCCC1)CCC2=CC3=C(C=C2)OCO3" | 21 | "C7C39F2BA1295965" |
"AEC5E19AA22E2282_B805ADD3AC2428BC_6031_UN" | "O(C(=O)CC1CNCCC1)CC(C)(N)C2=CC(=CC=C2)Br" | 21 | "C7C39F2BA1295965" |
"1260B1D7D2D90BF8_0EB9C8DB0D9707DE_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=CC(=NN=C2C3CC3)C" | 21 | "C7C39F2BA1295965" |
"AB16D3EFFCC8B0C5_592A01F8D2F82358_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=C(CC(C)C)C=CC=C2" | 21 | "C7C39F2BA1295965" |
"7DB7FE3CE7EF71BB_E3A807B15F12915C_6031_UN" | "O(C(=O)CC1CNCCC1)CCOC2CC[S](=O)(=O)CC2" | 21 | "C7C39F2BA1295965" |
"275A048EA5D0919D_0D13603944DC45DF_6031_DP" | "O(C(=O)CC1CNCCC1)CC2CNCC23CCNCC3" | 21 | "C7C39F2BA1295965" |
"69C0309847971A78_E3444AB7AF14D2EC_6031_UN" | "O(C(=O)CC1CNCCC1)CCOC2(CN)CCCCC2" | 21 | "C7C39F2BA1295965" |
"7B10D090F0543D8F_4F64AF73028DF291_6031_UN" | "O(C(=O)CC1CNCCC1)CC3CCOC2(CCCC2)C3" | 21 | "C7C39F2BA1295965" |
"0B663545FC1C08B9_AF8C1F231E30DFFF_6031_UN" | "O(C(=O)CC1CNCCC1)CC(N)CCC2=CC=NC=C2" | 21 | "C7C39F2BA1295965" |
"1ABFC83BFF91E81B_9DAE1871B6B3B91C_6031_UN" | "O(C(=O)CC1CNCCC1)CC[N]2N=C(C)C(=C2N)C#N" | 21 | "C7C39F2BA1295965" |
"271EBF2375C7511E_FD77F1F355502E8B_6031_UN" | "O(C(=O)CC1CNCCC1)CCOC2(CN)CCSCC2" | 21 | "C7C39F2BA1295965" |
"83BE745B6FCFF41E_576F8E6881235361_6031_UN" | "O(C(=O)CC1CNCCC1)C[C@@]23[C@@](C2)(CNC3)C(F)(F)F" | 21 | "C7C39F2BA1295965" |
"5EFC9D8D624542AA_1A9E9AADD4C04D34_6031_UN" | "O(C(=O)CC1CNCCC1)CCOCC[N]2C=C(Br)C=N2" | 21 | "C7C39F2BA1295965" |
"9837FDA0690C535B_75D48A0D68886470_6031_UN" | "O(C(=O)CC1CNCCC1)CCCOC2=NC=C(C=C2)Br" | 21 | "C7C39F2BA1295965" |
"02AC90AA3A70A44B_E4E3E1D2F583E61B_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=C([NH]N=C2C(OC)=O)Cl" | 21 | "C7C39F2BA1295965" |
"1C1236B642CD6AB7_27651CFFC745B2E8_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=C[N](C)N=C2C(C)(C)C" | 21 | "C7C39F2BA1295965" |
"DB4012C3EB43A926_99BBAA7C36FF7CCD_6031_UN" | "O(C(=O)CC1CNCCC1)CCC3=CC2=C(N=CC=C2)[NH]3" | 21 | "C7C39F2BA1295965" |
"C1BAE7972EFF9348_0C24844501AE7A0E_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=CC(=N[N]2C)C(F)(F)F" | 21 | "C7C39F2BA1295965" |
"22ABD019D96DA180_D09E9181AE1D3D97_6031_UN" | "O(C(=O)CC1CNCCC1)CC3CCC2=C(C=CN=C2)N3" | 21 | "C7C39F2BA1295965" |
"6667947CEC9623BD_CE8AC00628284CE9_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=C([N](C)N=N2)C(F)(F)F" | 21 | "C7C39F2BA1295965" |
"DC2072C05CEB2ADD_0E6F218BC4F59BCC_6031_UN" | "O(C(=O)CC1CNCCC1)CCC2=NN=C3COCC[N]23" | 21 | "C7C39F2BA1295965" |
"A519A73041B0D0CD_A7C23C3FF11A9BDE_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=CC=C(C=C2)[S](=O)(=O)O" | 21 | "C7C39F2BA1295965" |
"D965741DD4C9BE48_EC4EAA693CED5B34_6031_UN" | "O(C(=O)CC1CNCCC1)CC2(C(C)(F)F)CCOCC2" | 21 | "C7C39F2BA1295965" |
"1F638065A98A9A25_3E6AD1436470240C_6031_UN" | "O(C(=O)CC1CNCCC1)CCC(N)C2CCCCCC2" | 21 | "C7C39F2BA1295965" |
"D864A19078BEC5DB_4FCF85097110DA0E_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=C(C=CC=C2)[S](=O)(=O)O" | 21 | "C7C39F2BA1295965" |
"451E26637E4FBC00_F7C7F6BCE5A8EDFF_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=CC(=NC=C2Br)OCC" | 21 | "C7C39F2BA1295965" |
"A0BE80ACCDD3E242_B5E7ADD8E21F9ACF_6031_UN" | "O(C(=O)CC1CNCCC1)CC3COC2(CCCCC2)O3" | 21 | "C7C39F2BA1295965" |
"9E43350FA8B81275_A650053DBAF7C512_6031_UN" | "O(C(=O)CC1CNCCC1)CC(CCC(OCC)=O)(F)F" | 21 | "C7C39F2BA1295965" |
"6A4A01FE22D91A16_2D2629CD391AF333_6031_UN" | "O(C(=O)CC1CNCCC1)CCC(N)C2=CC=C(C=C2)Br" | 21 | "C7C39F2BA1295965" |
"753B5D96F1336B75_82609BD801490D4C_6031_UN" | "O(C(=O)CC1CNCCC1)CCC(C2=CC=CC(=C2)C)N" | 21 | "C7C39F2BA1295965" |
"4F48FF11E762B4F5_3D27AA4B949DE81C_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=CC(=CN=C2)C(F)(F)F" | 21 | "C7C39F2BA1295965" |
"EDA639525D79DEED_E1E325BBFF6BE3CF_6031_UN" | "O(C(=O)CC1CNCCC1)CC(CN)CC2=CC=CC=C2" | 21 | "C7C39F2BA1295965" |
"4F1BA9DBF158880B_9621E849C3168328_6031_UN" | "O(C(=O)CC1CNCCC1)CCN(CC)C2=CC=CC=C2" | 21 | "C7C39F2BA1295965" |
"DB64E0C51CF9AAE9_8F7314F36B8EBF96_6031_UN" | "O(C(=O)CC1CNCCC1)CC#CC2=C(C=C(C=C2)Cl)Cl" | 21 | "C7C39F2BA1295965" |
"61F6B548955EA8E7_45490F6AF942CE4A_6031_UN" | "O(C(=O)CC1CNCCC1)CC3=C2OCCC2=CC(=C3)Br" | 21 | "C7C39F2BA1295965" |
"2973F56735F03C63_28B79B5A99C752B8_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=C(C=C(C=C2)[N](=O)=O)Br" | 21 | "C7C39F2BA1295965" |
"9E177A9887C5F197_E21CCA2258814ECD_6031_UN" | "O(C(=O)CC1CNCCC1)CCNC2=C(C=C(C=C2)F)F" | 21 | "C7C39F2BA1295965" |
"436A83D6E8EAC838_63AF2AAC30748E98_6031_UN" | "O(C(=O)CC1CNCCC1)CCNC2=CC=C(C=C2)C#N" | 21 | "C7C39F2BA1295965" |
"28791A313008C3C1_42F12EE4CE9C58CE_6031_UN" | "O(C(=O)CC1CNCCC1)CC2NCCC3=C2C=CC=C3" | 21 | "C7C39F2BA1295965" |
"223A2F28E0C91ED3_E80C205DBF6B986C_6031_UN" | "O(C(=O)CC1CNCCC1)CCCC2=C(C(=CC=C2)F)F" | 21 | "C7C39F2BA1295965" |
"9437AA62F19EFE6D_DF9A4E1ECB0D755C_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=CC3=C(C=C2)N=CC=C3" | 21 | "C7C39F2BA1295965" |
"7E99F7EF1674A353_833D86FBB149B796_6031_UN" | "O(C(=O)CC1CNCCC1)CCCOC2=CC=C(C=C2)F" | 21 | "C7C39F2BA1295965" |
"8C9D9898B995EE84_DF9D1477581D721D_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=CN=C(O2)C3=CC=CS3" | 21 | "C7C39F2BA1295965" |
"EEBAB22B32DAA106_28FF088121BE8FDA_6031_DP" | "O(C(=O)CC1CNCCC1)CC2(C(OC)=O)CCNCC2" | 21 | "C7C39F2BA1295965" |
"D650F33F998CD969_F91C7D365EDA8EEB_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=CC=C(C=C2)OCC=C" | 21 | "C7C39F2BA1295965" |
"1B3BB16EC4DB9965_687CABD3D02E942B_6031_UN" | "O(C(=O)CC1CNCCC1)CCC2=C(OC)C=CC(=C2)Cl" | 21 | "C7C39F2BA1295965" |
"8C084832133E6B42_C3E8932F43E4A56A_6031_UN" | "O(C(=O)CC1CNCCC1)CC2CC4(C2)CC3(CCC3)C4" | 21 | "C7C39F2BA1295965" |
"B20EDEEFBB44AFBE_EF5674415976D165_6031_UN" | "O(C(=O)CC1CNCCC1)CCC2=CC=C(OCC)C=C2" | 21 | "C7C39F2BA1295965" |
"D4124F19B91D1C7B_8A1E54CDE76C4FBE_6031_UN" | "O(C(=O)CC1CNCCC1)CC23CNC(=O)N2CCOC3" | 21 | "C7C39F2BA1295965" |
"CDD1E5F6162E8407_EFC9B438178BFDA5_6031_UN" | "O(C(=O)CC1CNCCC1)CC2CC2CC3=CC=CC=C3" | 21 | "C7C39F2BA1295965" |
"2B12E6E86C7E4016_5DDE6ECE5619347E_6031_UN" | "O(C(=O)CC1CNCCC1)CC[C@H]3[C@H]2C[C@H](C2(C)C)CC3" | 21 | "C7C39F2BA1295965" |
"8BFFBCB7CC125987_ADDE36E3619CE372_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=C(C=CC(=C2)F)[N](=O)=O" | 21 | "C7C39F2BA1295965" |
"5B066DE69D153E7F_C049298C7F386528_6031_UN" | "O(C(=O)CC1CNCCC1)CC(C(OCC)=O)(CC)CC" | 21 | "C7C39F2BA1295965" |
"183647322F96BAED_BA7D1CFB65B9DAC1_6031_UN" | "O(C(=O)CC1CNCCC1)CCC2=CC[C@@H]3C(C)(C)[C@H]2C3" | 21 | "C7C39F2BA1295965" |
"AE94B2395B3C4BF3_2257BF78A67753A3_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=N[N](C(=C2)C(OC)=O)C" | 21 | "C7C39F2BA1295965" |
"E504F70EEF5B5504_05FC01321A7411E8_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=CC(=CC(=C2)F)[N](=O)=O" | 21 | "C7C39F2BA1295965" |
"376EE724C0D33FB0_9BEC510B65A14F64_6031_UN" | "O(C(=O)CC1CNCCC1)CC3(CC2=CC=CC=C2)CC3" | 21 | "C7C39F2BA1295965" |
"BF196DA0CC3E0685_CD1041E471908A3F_6031_UN" | "O(C(=O)CC1CNCCC1)CC3=C([N]2C=CC=CC2=N3)Br" | 21 | "C7C39F2BA1295965" |
"D7C0BF5A43BF5761_8FE79E57E7EBCBAE_6031_UN" | "O(C(=O)CC1CNCCC1)CC3=NC2=C(CCCCC2)S3" | 21 | "C7C39F2BA1295965" |
"5DE47F424CCA6D02_131BBC62650082EB_6031_UN" | "O(C(=O)CC1CNCCC1)CC2CN(C2)C3=NC=CC=C3" | 21 | "C7C39F2BA1295965" |
"FF11E5B643F3D63F_BA0654440F22A84D_6031_UN" | "O(C(=O)CC1CNCCC1)CC2CC3(C2)NC(=O)NC3=O" | 21 | "C7C39F2BA1295965" |
"168E7EC4C6481C37_3742EEED4C48B385_6031_UN" | "O(C(=O)CC1CNCCC1)CC2(N)CCC(CC2)C(F)F" | 21 | "C7C39F2BA1295965" |
"CA00CB7F55674FDC_4D046833DE2E9A54_6031_UN" | "O(C(=O)CC1CNCCC1)CC23CCC(CN)(CC2)OC3" | 21 | "C7C39F2BA1295965" |
"E068368223C1A308_A834566659B5697A_6031_UN" | "O(C(=O)CC1CNCCC1)C[C@H](C)NC2=NC=C(C=C2)Br" | 21 | "C7C39F2BA1295965" |
"0A3CBDCF8F2A9E3B_3F50EE634286E2A5_6031_UN" | "O(C(=O)CC1CNCCC1)CC2(CCCO2)C3CCCO3" | 21 | "C7C39F2BA1295965" |
"033EA7A40CB8EC30_9B0C1B4BC3353A9D_6031_UN" | "O(C(=O)CC1CNCCC1)CC3(C)CC2=C(C=CC=C2)C3" | 21 | "C7C39F2BA1295965" |
"C83BEC8DF97691DC_83FC25055A1F8ED2_6031_UN" | "O(C(=O)CC1CNCCC1)CCCCCCOC(=O)C=C" | 21 | "C7C39F2BA1295965" |
"3F6DDBAB69BCFD3D_B06549883CAFE637_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=NC3=C(S2)CC(C)CC3" | 21 | "C7C39F2BA1295965" |
"A83155BD3B2E3020_8ED742171F9A963A_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=COC(=C2C(OC)=O)C" | 21 | "C7C39F2BA1295965" |
"9637353875235EDF_F26A0A883AC2A376_6031_UN" | "O(C(=O)CC1CNCCC1)CC2(CN)C3(C2)CCOCC3" | 21 | "C7C39F2BA1295965" |
"03A0430946397E48_9DA47DB5D50D493F_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=C[N](N=N2)C3CCOC3" | 21 | "C7C39F2BA1295965" |
"9725A668CCB0E612_C3AB4F0392F9F2CB_6031_UN" | "O(C(=O)CC1CNCCC1)CCNC2(C(OC)=O)CCC2" | 21 | "C7C39F2BA1295965" |
"015E6642742D7291_145DB6289B6D47FC_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=CC=NC(=N2)CCOC" | 21 | "C7C39F2BA1295965" |
"93CBEA80EE69057F_CC3B95358BD67190_6031_UN" | "O(C(=O)CC1CNCCC1)CC(N)CC2=CC(=CC=C2)F" | 21 | "C7C39F2BA1295965" |
"6317AE99407BCDD7_5F67305B84E98DC9_6031_UN" | "O(C(=O)CC1CNCCC1)CCC2=NN=C3CCCC[N]23" | 21 | "C7C39F2BA1295965" |
"E6ED858AF8F4679D_14745EA182D76F5A_6031_UN" | "O(C(=O)CC1CNCCC1)CC(CN)C2=CC(=CC=C2)F" | 21 | "C7C39F2BA1295965" |
"3DDE78AB9609B45C_3CC255C93E362F3B_6031_UN" | "O(C(=O)CC1CNCCC1)CC(C)(C)C2=CN=C(C=C2)Cl" | 21 | "C7C39F2BA1295965" |
"EE1F4A99B5A45EEF_484E4BB9EC86CC79_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=C[NH]N=C2C(OCC)=O" | 21 | "C7C39F2BA1295965" |
"85D0A6341C7977B6_2AA3942835692A20_6031_UN" | "O(C(=O)CC1CNCCC1)CC2(CC2)C3=CN=C(C=C3)Cl" | 21 | "C7C39F2BA1295965" |
"69486B724CD21588_39F87675980E31AC_6031_UN" | "O(C(=O)CC1CNCCC1)CC23CC(C(OC)=O)(C2)OC3" | 21 | "C7C39F2BA1295965" |
"95FD6571A8162236_5B185CFA7A20A9AA_6031_UN" | "O(C(=O)CC1CNCCC1)CC3=CC2=C(CN(C)C2)C=C3" | 21 | "C7C39F2BA1295965" |
"B6031613D425FDA5_7C7B419422D0DD3D_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=CC=CC3=C2N=C(C)O3" | 21 | "C7C39F2BA1295965" |
"386F1E1E3D664657_891F71644F337868_6031_UN" | "O(C(=O)CC1CNCCC1)CC2CCC3C(CC2)C3(F)F" | 21 | "C7C39F2BA1295965" |
"B955989F5623340C_553D7CD17B3A6099_6031_UN" | "O(C(=O)CC1CNCCC1)CC3=NC2=C(C=CC(=C2)C)S3" | 21 | "C7C39F2BA1295965" |
"FFFC320CBCC79796_70C61A0F23DDD5C8_6031_UN" | "O(C(=O)CC1CNCCC1)C[C@H]2[C@H](CC(C)(C)C)CNC2" | 21 | "C7C39F2BA1295965" |
"BDFCDA5B7A197DBC_9AFE2FE5A64B5455_6031_UN" | "O(C(=O)CC1CNCCC1)CC2(CCCC2)C3CCCO3" | 21 | "C7C39F2BA1295965" |
"87284EA51D4BB211_516162E915456884_6031_UN" | "O(C(=O)CC1CNCCC1)CCOC[C@H]2CCC[C@@H](C)N2" | 21 | "C7C39F2BA1295965" |
"A1AD48448980E4E9_CAA5DAFFF8207FC2_6031_UN" | "O(C(=O)CC1CNCCC1)CC2CC(C)(C)OC(C2)(C)C" | 21 | "C7C39F2BA1295965" |
"F90D37EA5B9C606B_06302D2AC8D96A9A_6031_UN" | "O(C(=O)CC1CNCCC1)C2=C(CC)N(C=CC2=O)CC" | 21 | "C7C39F2BA1295965" |
"7C7A5D7136559FB3_9558725C29330B0D_6031_UN" | "O(C(=O)CC1CNCCC1)CC(COC(C)=O)OC(=O)C" | 21 | "C7C39F2BA1295965" |
"2906932BC2C58485_2FEDF99DA20DD8CC_6031_UN" | "O(C(=O)CC1CNCCC1)CCC(C2=CC=C(C)C=C2)N" | 21 | "C7C39F2BA1295965" |
"AA7F51D4CE2050FA_5146224A56F2172F_6031_UN" | "O(C(=O)CC1CNCCC1)C[C@@H]2C[C@@H](CC[C@H]2C(C)C)C" | 21 | "C7C39F2BA1295965" |
"7D1AF8AF2D6B4EF9_4BDDB95A062577A6_6031_UN" | "O(C(=O)CC1CNCCC1)CC2NCC3(C2)CCOCC3" | 21 | "C7C39F2BA1295965" |
"9CD2A755FF56AD79_2D1B4914BAA6907E_6031_UN" | "O(C(=O)CC1CNCCC1)CC2(CN)CC3CCC2CC3" | 21 | "C7C39F2BA1295965" |
"488D433183450E9E_41B7776EA7D2E1ED_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=CN(C(OC)=O)CCC2" | 21 | "C7C39F2BA1295965" |
"2D2785ED3E66782E_FCB8F204F9B1437B_6031_UN" | "O(C(=O)CC1CNCCC1)CCNCC2=CC(=CN=C2)Br" | 21 | "C7C39F2BA1295965" |
"85F170BA07958F6F_8791EBF83D04515D_6031_UN" | "O(C(=O)CC1CNCCC1)C[C@H]2[C@@H](CNC2)C3=CSC=C3" | 21 | "C7C39F2BA1295965" |
"8284849F6D7CE768_6E3CCA2C6AE3D93A_6031_UN" | "O(C(=O)CC1CNCCC1)CC23CCC(CC2)(C#C)CC3" | 21 | "C7C39F2BA1295965" |
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