product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"60D00FA26D0A53CE_39A09E733ED70C0D_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=CSC2=NC=C[N]12" | 21 | "B25AAEEBC18AA91F" |
"6F58D1F3A188FC6D_8D5513727DD123EA_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCN[S](N(C)C)(=O)=O" | 21 | "B25AAEEBC18AA91F" |
"AA8613A6DC169D08_33531966CAA6E8E7_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC[N]1N=CC(=C1C)N" | 21 | "B25AAEEBC18AA91F" |
"2DEEF9492445F004_48D3F8E3D86C276A_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC(C1=NN=C[N]1C)N" | 21 | "B25AAEEBC18AA91F" |
"5E631487B7448080_E45143C8E119E6E0_6031_DP" | "CCCCC[S](=O)(=O)CC(=O)OCC1CC12CCNCC2" | 21 | "B25AAEEBC18AA91F" |
"0EEA1BB9A9211AB2_EF51B22E1DBB379A_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(C)C(=CC=C1)Br" | 21 | "B25AAEEBC18AA91F" |
"96481B7D70C7AA18_9B5E496E1820DB21_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(C)C=CC=C1Cl" | 21 | "B25AAEEBC18AA91F" |
"7C5EC3D2F8353706_2A0D089AAA649327_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(N)C(=CC=C1)Cl" | 21 | "B25AAEEBC18AA91F" |
"738A6D847559534A_32D2DBED8B276220_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC1=CC=N[N]1CC" | 21 | "B25AAEEBC18AA91F" |
"E94C0C05CCF5BD8F_7B03A3569ABEAF8F_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCCC1CCOCC1" | 21 | "B25AAEEBC18AA91F" |
"F24DDF88C4F39D7E_39796A1F3F45BF38_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1(C)CCCCCC1" | 21 | "B25AAEEBC18AA91F" |
"2F0F3D6DE59E7378_3E89FC059FD763B5_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCOCCOCCCl" | 21 | "B25AAEEBC18AA91F" |
"2670E139DBB5E2B9_0311EFD1DCDFAB1C_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCSC1=N[NH]C(=N1)N" | 21 | "B25AAEEBC18AA91F" |
"21BCC22490C8C0F8_948661D8C5368FA7_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC1(CN)CCCC1" | 21 | "B25AAEEBC18AA91F" |
"9DAA50141086DF3F_AC81C1504E9CC51B_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=NC(=C(S1)C)OC" | 21 | "B25AAEEBC18AA91F" |
"4B1CA617958DDFA2_4A31609849077D5F_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1(C(OC)=O)CNC1" | 21 | "B25AAEEBC18AA91F" |
"5DF50A20CEC09DAE_42BC8FFDFFFD4D5A_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC2CCC1(CC1)CC2" | 21 | "B25AAEEBC18AA91F" |
"D0A7F4035EC81E40_1753C40034F97541_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1(C)CN(C1)C2CC2" | 21 | "B25AAEEBC18AA91F" |
"0C964FC79FA78B5D_8A2530FBDFBCD7B4_6031_DP" | "CCCCC[S](=O)(=O)CC(=O)OCC(C(OC)=O)CNC" | 21 | "B25AAEEBC18AA91F" |
"62DE921996368E29_6E4802A5E579F7E7_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCN1C(=O)CNC1=O" | 21 | "B25AAEEBC18AA91F" |
"F00BB404433E8D0E_3C5507DEE962B6CC_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC(C)(C)[N]1C=CN=C1" | 21 | "B25AAEEBC18AA91F" |
"E41FEA74E27F5471_64BEC61879B8C013_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=NC=CC(=C1)CN" | 21 | "B25AAEEBC18AA91F" |
"27A0023A0119EC81_8724E8E30A7D5A3D_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(C)C=C(C=C1)Cl" | 21 | "B25AAEEBC18AA91F" |
"79B417939813417B_EEE158BDA1A9141A_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCNC1=NC=CN=C1" | 21 | "B25AAEEBC18AA91F" |
"028FEFB34A4A3F81_25E789367DF9CA58_6031_DP" | "CCCCC[S](=O)(=O)CC(=O)OCC1(COC)CCNC1" | 21 | "B25AAEEBC18AA91F" |
"4F558F2E99A2DB29_497572A646951D38_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1(C(OC)=O)COC1" | 21 | "B25AAEEBC18AA91F" |
"5CB33E8EDB5BEF09_6153E079AC991C5D_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1(CN)CCCCC1" | 21 | "B25AAEEBC18AA91F" |
"0431E34224908AA4_1CD3742C0AF1F41A_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=NC(=CS1)C2CC2" | 21 | "B25AAEEBC18AA91F" |
"6E8FC243907E89FD_E2AB608DCEEE8B67_6031_DP" | "CCCCC[S](=O)(=O)CC(=O)OCC1CNCC(C1)(C)C" | 21 | "B25AAEEBC18AA91F" |
"01A65F1D5B01F07A_9C26B61BF442E046_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(N)C=CC=C1Br" | 21 | "B25AAEEBC18AA91F" |
"8C00E27C9963FD0A_5F17658C07700087_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1CC2C(C1)C2(F)F" | 21 | "B25AAEEBC18AA91F" |
"E896201957F9E25F_0B4EF6780F0EB707_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1CCC(NC)CC1" | 21 | "B25AAEEBC18AA91F" |
"80F05C738D95178A_16BF467B355F231E_6031_DP" | "CCCCC[S](=O)(=O)CC(=O)OCCC1=C(N)C=CN=C1" | 21 | "B25AAEEBC18AA91F" |
"C7EB86B62FB6998E_4FE09EF1491D14C5_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1(CCOCC1)C=C" | 21 | "B25AAEEBC18AA91F" |
"8E687B341737ED90_605DC3F80C2B75FA_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC1=CC=C(N)C=C1" | 21 | "B25AAEEBC18AA91F" |
"5B6F76C793493873_B9E981DE5481BB43_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC2CNC1(CCC1)C2" | 21 | "B25AAEEBC18AA91F" |
"E8B00BEB8732F2DA_9A5096BAB5C736D1_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCN1CCC(CC1)=O" | 21 | "B25AAEEBC18AA91F" |
"5F46FDDD5D56D859_300B87D3E0B55ABB_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1(OC)CCNCC1" | 21 | "B25AAEEBC18AA91F" |
"5B9ED00EBF671FAC_36C5B03D2D210F5D_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC(F)(F)C(F)(F)F" | 21 | "B25AAEEBC18AA91F" |
"FF2B382E16D55FF8_15BFC6CC9CCBD7F0_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=NN=C(S1)C2CC2" | 21 | "B25AAEEBC18AA91F" |
"8CF9B80016DA0EF8_49D8B5B953D59728_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(C)C(=CC=C1)Cl" | 21 | "B25AAEEBC18AA91F" |
"5F46FDDD5D56D859_43C06869C2F5F284_6031_DP" | "CCCCC[S](=O)(=O)CC(=O)OCC1(OC)CCNCC1" | 21 | "B25AAEEBC18AA91F" |
"27620E611A2EAC62_13B0D09B7FBF3E8E_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=NC(=CC(=C1)Cl)Cl" | 21 | "B25AAEEBC18AA91F" |
"BC66FEB2B4DD3F7F_E29C372EE44918FA_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=CSC(=N1)COC" | 21 | "B25AAEEBC18AA91F" |
"60E900B5CF685CCB_B6C33211B7A1FD6A_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC(CCCC)CC#C" | 21 | "B25AAEEBC18AA91F" |
"6CBAACDAAB115747_DF379276782B418B_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC(C(N)C1CC1)(F)F" | 21 | "B25AAEEBC18AA91F" |
"07714B73F3534C6B_C93F6875CB4ED97F_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1CCC(CI)OC1" | 21 | "B25AAEEBC18AA91F" |
"782E9A442DC6774C_EDA8188A6A03A7E7_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1(N)C[S](CC1)(=O)=O" | 21 | "B25AAEEBC18AA91F" |
"33125A1886464D2E_7CF85DA9FD64B971_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(OC=N1)C(F)F" | 21 | "B25AAEEBC18AA91F" |
"F5E2E573AC0D4EBA_B1A8EC8A489DC157_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1C2CNC1CCC2" | 21 | "B25AAEEBC18AA91F" |
"FCCD1A4CE96A9FCB_C52FBE8C31682A44_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1CCN(CCN)C1" | 21 | "B25AAEEBC18AA91F" |
"EE9C98F6F122EF24_F43CF81178DA4255_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC(=C1CNCCC1)F" | 21 | "B25AAEEBC18AA91F" |
"B20BD78B99EB20EF_E27B1802C9DF9FD7_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(N=CC(=C1)Cl)Cl" | 21 | "B25AAEEBC18AA91F" |
"302EC66A518C7B3B_5E0D75E28F2E4561_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC(C)(C)CNC1CC1" | 21 | "B25AAEEBC18AA91F" |
"ED4EA1A98782DD77_56119D1E83596F33_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OC[C@H]1O[C@H](OC)CNC1" | 21 | "B25AAEEBC18AA91F" |
"864D3372B55AFE91_DD466126A745C890_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OC[C@H]1CC[C@@H](N(C)C)C1" | 21 | "B25AAEEBC18AA91F" |
"A440AE309A4ECB6C_FE3A205DE0ED1D05_6031_UN" | "CCOC1=C[N](N=C1C(=O)OCC(C)=C)C2=CC=CC=C2" | 21 | "F25B527DC7170B86" |
"B62BD911EBA58FEB_E22450BE3F63CDA4_6031_UN" | "CCOC1=C[N](N=C1C(=O)OCC(F)F)C2=CC=CC=C2" | 21 | "F25B527DC7170B86" |
"557F2FBDF9266A19_5AC1BC3F6BEEF6FF_6031_DP" | "CCOC1=C[N](N=C1C(=O)OCCNC)C2=CC=CC=C2" | 21 | "F25B527DC7170B86" |
"32C69B7E294622C1_5EE1714D8961AD91_6031_UN" | "CCOC1=C[N](N=C1C(=O)OC[C@H](C)N)C2=CC=CC=C2" | 21 | "F25B527DC7170B86" |
"83003522468E5F77_82B500DB9D81C552_6031_UN" | "CCOC1=C[N](N=C1C(=O)OCC(C)S)C2=CC=CC=C2" | 21 | "F25B527DC7170B86" |
"4193BE393D2A7F2C_FF97F4E3C940C05F_6031_UN" | "CCOC1=C[N](N=C1C(=O)OCCSC)C2=CC=CC=C2" | 21 | "F25B527DC7170B86" |
"68D824C590CFFF3A_BC4FFE3619243928_6031_DP" | "CCOC1=C[N](N=C1C(=O)OCC(C)N)C2=CC=CC=C2" | 21 | "F25B527DC7170B86" |
"F9EDEE5492E5A30F_E8F0D1BC6ED8ACA9_6031_UN" | "CCOC1=C[N](N=C1C(=O)OCC#CC)C2=CC=CC=C2" | 21 | "F25B527DC7170B86" |
"282B29D683360149_7D81E61214CC1F76_6031_UN" | "CCOC1=C[N](N=C1C(=O)OCCON)C2=CC=CC=C2" | 21 | "F25B527DC7170B86" |
"68D824C590CFFF3A_435B3803BFF94D66_6031_UN" | "CCOC1=C[N](N=C1C(=O)OCC(C)N)C2=CC=CC=C2" | 21 | "F25B527DC7170B86" |
"B864972C63113EF2_7AFA74F2F025A476_6031_UN" | "CCOC1=C[N](N=C1C(=O)OCC(=C)Br)C2=CC=CC=C2" | 21 | "F25B527DC7170B86" |
"373A90A56552EA5C_50C8147B9C64516F_6031_UN" | "CCOC1=C[N](N=C1C(=O)OC[C@@H](C)N)C2=CC=CC=C2" | 21 | "F25B527DC7170B86" |
"F4A969CD2CBC09C6_6193288B5DDFC6ED_6031_UN" | "CCOC1=C[N](N=C1C(=O)OC[CH]=[C]=[CH2])C2=CC=CC=C2" | 21 | "F25B527DC7170B86" |
"373A90A56552EA5C_D34B9A90BAA71691_6031_DP" | "CCOC1=C[N](N=C1C(=O)OC[C@@H](C)N)C2=CC=CC=C2" | 21 | "F25B527DC7170B86" |
"39539A9FECBC803D_964B3CA797CB52A0_6031_UN" | "CCOC1=C[N](N=C1C(=O)OCC#CBr)C2=CC=CC=C2" | 21 | "F25B527DC7170B86" |
"5617199D8E0B2484_180F05924353CA2E_6031_UN" | "CCOC1=C[N](N=C1C(=O)OCC(C)Cl)C2=CC=CC=C2" | 21 | "F25B527DC7170B86" |
"F9DAFAFB5ADC0DAB_08B66A10F475C593_6031_UN" | "CCOC1=C[N](N=C1C(=O)OCCCF)C2=CC=CC=C2" | 21 | "F25B527DC7170B86" |
"C447E645A54100BD_8C7573A905772609_6031_UN" | "CCOC1=C[N](N=C1C(=O)OCC(N)=S)C2=CC=CC=C2" | 21 | "F25B527DC7170B86" |
"00EEF57A562DAFDE_8DEDAE4F7FBFF82E_6031_UN" | "CCOC1=C[N](N=C1C(=O)OCCCS)C2=CC=CC=C2" | 21 | "F25B527DC7170B86" |
"4F07D94A1700AC99_F21C8E1DA574F840_6031_UN" | "CCOC1=C[N](N=C1C(=O)OCCCC)C2=CC=CC=C2" | 21 | "F25B527DC7170B86" |
"32C69B7E294622C1_9BF6B8A0CDAEFE8E_6031_DP" | "CCOC1=C[N](N=C1C(=O)OC[C@H](C)N)C2=CC=CC=C2" | 21 | "F25B527DC7170B86" |
"B31E2E275C148195_707E47EB67226CB4_6031_UN" | "CCOC1=C[N](N=C1C(=O)OCCCN)C2=CC=CC=C2" | 21 | "F25B527DC7170B86" |
"FDA8629C5F0D8BFE_D07FC0099292AD07_6031_UN" | "CCOC1=C[N](N=C1C(=O)OCCCBr)C2=CC=CC=C2" | 21 | "F25B527DC7170B86" |
"7509FC26A5AF9246_95A3F4BE37340127_6031_UN" | "CCOC1=C[N](N=C1C(=O)OCC(C)C)C2=CC=CC=C2" | 21 | "F25B527DC7170B86" |
"557F2FBDF9266A19_2A42D3BC152AE678_6031_UN" | "CCOC1=C[N](N=C1C(=O)OCCNC)C2=CC=CC=C2" | 21 | "F25B527DC7170B86" |
"488EB1D3E40BEF8A_A7E92A7F3CA79990_6031_UN" | "CCOC1=C[N](N=C1C(=O)OCC2CC2)C3=CC=CC=C3" | 21 | "F25B527DC7170B86" |
"E39E6CBE5C50FC73_F96696B147BB4A97_6031_UN" | "CCOC1=C[N](N=C1C(=O)OCCC=C)C2=CC=CC=C2" | 21 | "F25B527DC7170B86" |
"B9125B70A0F89547_386E3CEA81A94AFB_6031_UN" | "CCOC1=C[N](N=C1C(=O)OCCC#C)C2=CC=CC=C2" | 21 | "F25B527DC7170B86" |
"02B0FDF78EF20638_22044F3641AC5034_6031_UN" | "CCOC1=C[N](N=C1C(=O)OCCCCl)C2=CC=CC=C2" | 21 | "F25B527DC7170B86" |
"C99BEE1B72D9D54E_8CFEC1A302CB769B_6031_UN" | "CCOC1=C[N](N=C1C(=O)OCCC#N)C2=CC=CC=C2" | 21 | "F25B527DC7170B86" |
"890F85E894A21F9D_F3889CF87B607EB3_6031_UN" | "CCOC1=C[N](N=C1C(=O)OCC(F)Br)C2=CC=CC=C2" | 21 | "F25B527DC7170B86" |
"B31E2E275C148195_7E9E1CA0ED0DB5F0_6031_DP" | "CCOC1=C[N](N=C1C(=O)OCCCN)C2=CC=CC=C2" | 21 | "F25B527DC7170B86" |
"1550D496EAA7F95F_446E1CA16EBCB681_6031_DP" | "CCOC1=C[N](N=C1C(=O)OCCNN)C2=CC=CC=C2" | 21 | "F25B527DC7170B86" |
"B31E2E275C148195_E15F5996EAB0667C_6031_DP" | "CCOC1=C[N](N=C1C(=O)OCCCN)C2=CC=CC=C2" | 21 | "F25B527DC7170B86" |
"BB7E06AF169CF6AB_BB1D8226F5EB998A_6031_UN" | "CCOC1=C[N](N=C1C(=O)OCC(=C)F)C2=CC=CC=C2" | 21 | "F25B527DC7170B86" |
"84CE82AB629266B6_BFD5C63B17026D2F_6031_UN" | "CCOC1=C[N](N=C1C(=O)OCC=CBr)C2=CC=CC=C2" | 21 | "F25B527DC7170B86" |
"69452537329F539C_2D116B326140123A_6031_DP" | "CCOC1=C[N](N=C1C(=O)OCCCO)C2=CC=CC=C2" | 21 | "F25B527DC7170B86" |
"B4A7BB847EBA2450_C30A042ADC9D331D_6031_UN" | "CCOC1=C[N](N=C1C(=O)OCCOC)C2=CC=CC=C2" | 21 | "F25B527DC7170B86" |
"24B2132A1574B26B_970E938A5D882DA9_6031_UN" | "CCOC1=C[N](N=C1C(=O)OC[C@@H]2CO2)C3=CC=CC=C3" | 21 | "F25B527DC7170B86" |
"8535D858DDF8D69D_7001C203D34C668E_6031_UN" | "CCOC1=C[N](N=C1C(=O)OC[C@H]2CO2)C3=CC=CC=C3" | 21 | "F25B527DC7170B86" |
"69DF8536F53BCFE9_9E38410B92E735EA_6031_UN" | "CCOC1=C[N](N=C1C(=O)OCC2CO2)C3=CC=CC=C3" | 21 | "F25B527DC7170B86" |
"4303D80C5882D72B_9A7827D70A09E039_6031_UN" | "CCOC1=C[N](N=C1C(=O)OCC(Cl)Cl)C2=CC=CC=C2" | 21 | "F25B527DC7170B86" |
"4302B90ED0148853_CD8417C54DE2D440_6031_UN" | "CCOC1=C[N](N=C1C(=O)OCC(=C)Cl)C2=CC=CC=C2" | 21 | "F25B527DC7170B86" |
"E4A6A47528455C46_AA6BACDD122369F8_6031_UN" | "CCOC1=C[N](N=C1C(=O)OCC(C)F)C2=CC=CC=C2" | 21 | "F25B527DC7170B86" |
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