product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"7346B2E6F49FA5E8_3C2193B9DF564118_6031_UN" | "COCCNCCC(=O)OCC(C[S](C)(=O)=O)(CN)CCl" | 21 | "0BBE87B2D07111D9" |
"35F26478874827A3_F5B70DCB48BF3769_6031_UN" | "COCCNCCC(=O)OC[C@@H]1C[C@H]1C2=CC=C(C=C2)F" | 21 | "0BBE87B2D07111D9" |
"12434CDA8D5809F1_C780CD2D5BA69D82_6031_UN" | "COCCNCCC(=O)OCCCOCCOCCOC" | 21 | "0BBE87B2D07111D9" |
"CE9D7239E0BD09F4_609259D2598A6977_6031_UN" | "COCCNCCC(=O)OCC(N)C1=C(C=C(C=C1)F)F" | 21 | "0BBE87B2D07111D9" |
"ED351A5FFD9B497A_4337A7B54BC284FC_6031_UN" | "COCCNCCC(=O)OCCC1CCC2=C1C=CC=C2" | 21 | "0BBE87B2D07111D9" |
"6A0C722AD5E7E4F4_E0A8A8D30FDA49A7_6031_UN" | "COCCNCCC(=O)OCC1=CC2=C(C=C1)OC(C)C2" | 21 | "0BBE87B2D07111D9" |
"E01CF2C3CFDAC919_70A9AB94F9EDE454_6031_UN" | "COCCNCCC(=O)OCC1=CN=C(C(C)(C)C)N=C1" | 21 | "0BBE87B2D07111D9" |
"30FD6EA9E78B2B7B_08B19E0A3A714282_6031_UN" | "COCCNCCC(=O)OCC1=CN=C(C(OC)=O)C=N1" | 21 | "0BBE87B2D07111D9" |
"1FD2736C9B4C5DB6_380B6F0976C611BC_6031_UN" | "COCCNCCC(=O)OCCC1=CC2=C(C=C1)OCC2" | 21 | "0BBE87B2D07111D9" |
"8F9808AD93AFD60C_0FFCC20DFC61B13C_6031_UN" | "COCCNCCC(=O)OCC1=NN=C2CCOCC[N]12" | 21 | "0BBE87B2D07111D9" |
"DF511C2B0FB61B48_07E77B5A6D44F804_6031_UN" | "COCCNCCC(=O)OCC1=C(C=C(SCC)C=C1)Br" | 21 | "0BBE87B2D07111D9" |
"C2E4DA66CC509691_AAC63B97F17741C2_6031_UN" | "COCCNCCC(=O)OCC#CC1=C(C(=CC=C1)F)F" | 21 | "0BBE87B2D07111D9" |
"DC164DF233757FC2_D700DEA9CE7D7B0E_6031_UN" | "COCCNCCC(=O)OCCCCC1=CC(=CC=C1)Cl" | 21 | "0BBE87B2D07111D9" |
"CA0A51B12E7D2D64_B96F46BCECC4133D_6031_UN" | "COCCNCCC(=O)OC[C@@H]2CC1=C(C=CC=C1)CO2" | 21 | "0BBE87B2D07111D9" |
"1EBB6FB1C5428301_311E613C99B06599_6031_UN" | "COCCNCCC(=O)OCC2CCC1(CCOCC1)O2" | 21 | "0BBE87B2D07111D9" |
"593619DCC9BC850F_CC357BE8C6BE428E_6031_UN" | "COCCNCCC(=O)OCC(OC)C1=CC=C(C=C1)F" | 21 | "0BBE87B2D07111D9" |
"3B20AEB773E46E7C_E505D7C29F196B71_6031_UN" | "COCCNCCC(=O)OCC1CCN1C2CCCCC2" | 21 | "0BBE87B2D07111D9" |
"802DE073BB7196D2_5FE60463606EDF94_6031_UN" | "COCCNCCC(=O)OCC(N)C1=C(C(=CC=C1)Cl)Cl" | 21 | "0BBE87B2D07111D9" |
"5A887C42DF784956_F0D44542882E479A_6031_UN" | "COCCNCCC(=O)OCC2=N[N]1C=C(C=NC1=N2)Br" | 21 | "0BBE87B2D07111D9" |
"8853373F36623680_456618895A68A0C4_6031_UN" | "COCCNCCC(=O)OCCC1=CC2=C(C=C1)CCC2" | 21 | "0BBE87B2D07111D9" |
"0845F3949EB6E2FE_3D75AF3371F85CA7_6031_UN" | "COCCNCCC(=O)OCC1=CN=C2C=CC(=C[N]12)F" | 21 | "0BBE87B2D07111D9" |
"0E0FBBDFE2CBF9A1_11093648CE7460BA_6031_UN" | "COCCNCCC(=O)OCCC1=CC(=CC(=C1)OC)Cl" | 21 | "0BBE87B2D07111D9" |
"12D37F1F1A20DBA8_2E74C5FEDCD8AD1D_6031_UN" | "COCCNCCC(=O)OCC2CCC1(CCCCC1)O2" | 21 | "0BBE87B2D07111D9" |
"098FFB48C44259BA_1457A8E035EE07B0_6031_UN" | "COCCNCCC(=O)OCCOC1=C(C=C(C=C1)Br)Cl" | 21 | "0BBE87B2D07111D9" |
"B89AE749B49F4A4C_A9FE7C6E21573C9C_6031_UN" | "COCCNCCC(=O)OCC1=CC(=NO1)C(OCC)=O" | 21 | "0BBE87B2D07111D9" |
"1C70F6E13D636CFC_B4084002DF291634_6031_DP" | "COCCNCCC(=O)OCC2=C[N](C1CCNC1)N=N2" | 21 | "0BBE87B2D07111D9" |
"4E0C292C3A61360E_A5E6DFD0B8F07464_6031_DP" | "COCCNCCC(=O)OCC(N)(C)CC1=CC=CC=C1" | 21 | "0BBE87B2D07111D9" |
"23B3ECC18835BD33_159FB864521C8206_6031_UN" | "COCCNCCC(=O)OCC1OCCC2=C1C=CC=C2" | 21 | "0BBE87B2D07111D9" |
"EA4A5CEB0C0AC729_F81E305034033C80_6031_UN" | "COCCNCCC(=O)OCC1CC2(CO1)CCNCC2" | 21 | "0BBE87B2D07111D9" |
"E18105BA74119B63_E4CB73FF88E6F689_6031_UN" | "COCCNCCC(=O)OCC1CC2(CO1)CCOCC2" | 21 | "0BBE87B2D07111D9" |
"482AFB864E32EB2A_228FA42CD0B72F74_6031_UN" | "COCCNCCC(=O)OCC1=CSC(=N1)C2CCCO2" | 21 | "0BBE87B2D07111D9" |
"F559D37AA5423D38_BBDFE5AC0608E8F9_6031_UN" | "COCCNCCC(=O)OCCCCCN1CCNCC1" | 21 | "0BBE87B2D07111D9" |
"47513E682DAF2818_E3B7F7F1F34B508D_6031_UN" | "COCCNCCC(=O)OCC2=C1N=CC=CC1=CC=C2" | 21 | "0BBE87B2D07111D9" |
"66801015BE8DD7F9_9C941328174C92E7_6031_UN" | "COCCNCCC(=O)OCCC1=CSC(=C1)C(OC)=O" | 21 | "0BBE87B2D07111D9" |
"63E63082A8CDC1DE_E2FBDF65B850F6D2_6031_UN" | "COCCNCCC(=O)OCCC2=CC1=C(C=CC=C1)[NH]2" | 21 | "0BBE87B2D07111D9" |
"A95FA54E7F3F13C0_04078B5066B6FC55_6031_UN" | "COCCNCCC(=O)OCC(C)(N)C1=CC(=CC=C1)N" | 21 | "0BBE87B2D07111D9" |
"AD26FC64B1565082_5730E63E238642E8_6031_UN" | "COCCNCCC(=O)OCC1=CC(=C(OC)C(=C1)Br)Br" | 21 | "0BBE87B2D07111D9" |
"8387480ABA988C6A_2F71158A45CD3A96_6031_UN" | "COCCNCCC(=O)OCC2(CC1CO1)CCOCC2" | 21 | "0BBE87B2D07111D9" |
"89D14B58FDB07B7D_45531943EFAB736F_6031_UN" | "COCCNCCC(=O)OCC1=CC2=C(C=C1)C=NC=C2" | 21 | "0BBE87B2D07111D9" |
"F224933BAE556411_224D454D2DBD0396_6031_UN" | "COCCNCCC(=O)OCC1=CC(=C(SC)C(=C1)F)F" | 21 | "0BBE87B2D07111D9" |
"4F0D7258A03BBDF7_74E08FB59277DFFE_6031_UN" | "COCCNCCC(=O)OCC(NC)C1=C(C=CC=C1)C" | 21 | "0BBE87B2D07111D9" |
"8E8F3FD221DC3F60_BE272A1F82E9E543_6031_UN" | "COCCNCCC(=O)OCC1=NC(=CS1)C2OCCO2" | 21 | "0BBE87B2D07111D9" |
"0245F2DE4EA9CDF4_B576E8673240DDA8_6031_UN" | "COCCNCCC(=O)OCC1=C(N=CC(=C1)[N](=O)=O)Br" | 21 | "0BBE87B2D07111D9" |
"9972E9AB1423B9A2_D59E6CCCF4CE7D3D_6031_DP" | "COCCNCCC(=O)OC[C@@H]1CNC[C@H]1C2=CSC=C2" | 21 | "0BBE87B2D07111D9" |
"DE856EB9F5CF5692_A4DE922B223B59C8_6031_DP" | "COCCNCCC(=O)OCC1(CN)COCC(C)(C)N1" | 21 | "0BBE87B2D07111D9" |
"7201BC35572DF930_75A8972513CC0A5D_6031_UN" | "COCCNCCC(=O)OCC1=NOC2=C1C=CC(=C2)Cl" | 21 | "0BBE87B2D07111D9" |
"66D0DACC944B5529_649EEFC300E5ED7D_6031_UN" | "COCCNCCC(=O)OCC1=CC(=C([NH]1)C)C(OC)=O" | 21 | "0BBE87B2D07111D9" |
"1EAEB134D08ED4D8_B589FB0E17DFB35C_6031_UN" | "COCCNCCC(=O)OCC1(CN(C)C)COCCN1" | 21 | "0BBE87B2D07111D9" |
"B8CC5C5629CDEB9C_671E9FA4103E7687_6031_UN" | "COCCNCCC(=O)OCC1=NC(=C(N(C)C)O1)C#N" | 21 | "0BBE87B2D07111D9" |
"FB65BAF2C29060D2_62F54E5A3A229714_6031_UN" | "COCCNCCC(=O)OC[C@@H]1C2=C([C@H](N)C1)C=CC=C2" | 21 | "0BBE87B2D07111D9" |
"D75A88F73EF107DA_F87C42381345C32A_6031_UN" | "COCCNCCC(=O)OCC1=NN=C([N]1C)C(F)(F)F" | 21 | "0BBE87B2D07111D9" |
"E744E90EA3AF72B4_7B53270824EF97D3_6031_UN" | "COCCNCCC(=O)OCC1=CC=CC(=C1OC)OC" | 21 | "0BBE87B2D07111D9" |
"E5C26CEC7000AFD5_65D66ECDF4338566_6031_UN" | "COCCNCCC(=O)OCC1=CC(=C(C(=C1)C)CN)C" | 21 | "0BBE87B2D07111D9" |
"C9152D0EF1D86D76_F1FB90E9D19CE308_6031_UN" | "COCCNCCC(=O)OCC1=C(C=CC(=C1)OC)OC" | 21 | "0BBE87B2D07111D9" |
"164D4F8DCD3CAEAC_D9A9B39E73DB41A3_6031_UN" | "COCCNCCC(=O)OC[C@H](N)CCC1=CC=CC=C1" | 21 | "0BBE87B2D07111D9" |
"B394AAED737B7FEB_7D347C16CDB6F0B2_6031_UN" | "COCCNCCC(=O)OC[C@@H](N)CCC1=CC=CC=C1" | 21 | "0BBE87B2D07111D9" |
"675C5763A7A5F0D2_68C285061E8D5D88_6031_UN" | "COCCNCCC(=O)OCC12CCCC1(OC)OCC2" | 21 | "0BBE87B2D07111D9" |
"5477BE9CC9480D78_533C6BEF5D990FE4_6031_UN" | "COCCNCCC(=O)OCC1=CC2=C(C=C1)C=CC=N2" | 21 | "0BBE87B2D07111D9" |
"F5698C7D8ADEC8BD_92817C3B5C8B06F9_6031_UN" | "COCCNCCC(=O)OCC1=C(C)OC(=C1)C(C)(C)C" | 21 | "0BBE87B2D07111D9" |
"F31C062E02847730_CB6E34515271BA89_6031_UN" | "COCCNCCC(=O)OCCN1CCCC2NCCC12" | 21 | "0BBE87B2D07111D9" |
"F624BA9B1467269C_2980028871EA1990_6031_UN" | "COCCNCCC(=O)OCC1(CCNCC1)C(F)(F)F" | 21 | "0BBE87B2D07111D9" |
"3A377C5A8CA86A67_04AC2CEF676970E5_6031_UN" | "COCCNCCC(=O)OCC1=CSC(=N1)C2OCCO2" | 21 | "0BBE87B2D07111D9" |
"A362DCD690413021_7BF21FED12BAB4E4_6031_UN" | "COCCNCCC(=O)OCC(CCCCCCCC)N" | 21 | "0BBE87B2D07111D9" |
"14BA9E8A2F351DDE_C87916B4C0812E0F_6031_UN" | "COCCNCCC(=O)OCC12N(CCNC1)CCOC2" | 21 | "0BBE87B2D07111D9" |
"4F7FB6B8D9E62BCC_8BCDEA9098370828_6031_UN" | "COCCNCCC(=O)OCC1CCN1C2CCOCC2" | 21 | "0BBE87B2D07111D9" |
"74252C7E72A80D18_6408BCCFC5D4042E_6031_UN" | "COCCNCCC(=O)OCC(F)(F)C1=CC=C(C=C1)F" | 21 | "0BBE87B2D07111D9" |
"5BBDA71203608092_6780C1424A351B0C_6031_UN" | "COCCNCCC(=O)OCC1=CN=CC(=C1)C(OC)=O" | 21 | "0BBE87B2D07111D9" |
"352D1DCD3C721718_B8EB25421A1AEF0E_6031_UN" | "COCCNCCC(=O)OCC1=C(C=C(OC)C=C1)OC" | 21 | "0BBE87B2D07111D9" |
"5161E9FA54E60524_3E84C7E09C4B10F3_6031_UN" | "COCCNCCC(=O)OCC1(CCC1)C2CCCCO2" | 21 | "0BBE87B2D07111D9" |
"578FD0BDC647A4D1_29DBCEFEB28B8F16_6031_UN" | "COCCNCCC(=O)OCC1CC2CCC(C1)[S]2(=O)=O" | 21 | "0BBE87B2D07111D9" |
"5D694E86EE057D88_344F6C5EE6873360_6031_DP" | "COCCNCCC(=O)OCC1CCC2(CN1)CCCC2" | 21 | "0BBE87B2D07111D9" |
"3B220256A195C9B2_825963D2ABB7FC31_6031_UN" | "COCCNCCC(=O)OCCC1=CC2=C(C=C1)OCO2" | 21 | "0BBE87B2D07111D9" |
"CDEEDA440CC2D29E_7478B54ADD7C6000_6031_UN" | "COCCNCCC(=O)OCC(C)(N)C1=CC(=CC=C1)Br" | 21 | "0BBE87B2D07111D9" |
"5E36D05FE6E2FC84_C2C4D0427CCF4F62_6031_UN" | "COCCNCCC(=O)OCC1=CC(=NN=C1C2CC2)C" | 21 | "0BBE87B2D07111D9" |
"C85865E37F70C310_95571961A3A06BE4_6031_UN" | "COCCNCCC(=O)OCC1=C(CC(C)C)C=CC=C1" | 21 | "0BBE87B2D07111D9" |
"BFF822A846928B04_2FD51F282E4AD9E0_6031_UN" | "COCCNCCC(=O)OCCOC1CC[S](=O)(=O)CC1" | 21 | "0BBE87B2D07111D9" |
"FE1761B6DEBD10D3_C16E78A035840D63_6031_DP" | "COCCNCCC(=O)OCC1CNCC12CCNCC2" | 21 | "0BBE87B2D07111D9" |
"DC20960EF7829C66_2F39522EDE4C9A50_6031_UN" | "COCCNCCC(=O)OCCOC1(CN)CCCCC1" | 21 | "0BBE87B2D07111D9" |
"13BF0DC2D916018B_8319B7EA73D5BA2D_6031_UN" | "COCCNCCC(=O)OCC2CCOC1(CCCC1)C2" | 21 | "0BBE87B2D07111D9" |
"48DCA0C4B37A89B7_63F107BA6F689743_6031_UN" | "COCCNCCC(=O)OCC(N)CCC1=CC=NC=C1" | 21 | "0BBE87B2D07111D9" |
"9B2F3F14ED5A587A_51D300E8C7EBF1A0_6031_UN" | "COCCNCCC(=O)OCC[N]1N=C(C)C(=C1N)C#N" | 21 | "0BBE87B2D07111D9" |
"6C27815FF5030742_310AE96A24086637_6031_UN" | "COCCNCCC(=O)OCCOC1(CN)CCSCC1" | 21 | "0BBE87B2D07111D9" |
"98B3E24655AFB281_9B1296F1F07B1BDD_6031_UN" | "COCCNCCC(=O)OC[C@@]12[C@@](C1)(CNC2)C(F)(F)F" | 21 | "0BBE87B2D07111D9" |
"98D7FF1CC1DEC88C_D6E38234A5980588_6031_UN" | "COCCNCCC(=O)OCCOCC[N]1C=C(Br)C=N1" | 21 | "0BBE87B2D07111D9" |
"BAD03D0878B6151B_B9A9929419D02CCC_6031_UN" | "COCCNCCC(=O)OCCCOC1=NC=C(C=C1)Br" | 21 | "0BBE87B2D07111D9" |
"3B08D2E94AAE850E_289EF94B84DBAEA7_6031_UN" | "COCCNCCC(=O)OCC1=C([NH]N=C1C(OC)=O)Cl" | 21 | "0BBE87B2D07111D9" |
"72CE937A68491D95_EB180466B61DFA54_6031_UN" | "COCCNCCC(=O)OCC1=C[N](C)N=C1C(C)(C)C" | 21 | "0BBE87B2D07111D9" |
"6B187973403C125D_55C6B2E547A73471_6031_UN" | "COCCNCCC(=O)OCCC2=CC1=C(N=CC=C1)[NH]2" | 21 | "0BBE87B2D07111D9" |
"F1C4D09201C60626_C0599CDC70F632B2_6031_UN" | "COCCNCCC(=O)OCC1=CC(=N[N]1C)C(F)(F)F" | 21 | "0BBE87B2D07111D9" |
"04BFE6167EC82A5D_1CE38918DF45752B_6031_UN" | "COCCNCCC(=O)OCC2CCC1=C(C=CN=C1)N2" | 21 | "0BBE87B2D07111D9" |
"20451C7A4FFB72BD_02F7D89F59700455_6031_UN" | "COCCNCCC(=O)OCC1=C([N](C)N=N1)C(F)(F)F" | 21 | "0BBE87B2D07111D9" |
"38A9DFC00DFB713F_C2123912B5ADD370_6031_UN" | "COCCNCCC(=O)OCCC1=NN=C2COCC[N]12" | 21 | "0BBE87B2D07111D9" |
"A05021FDA34543DC_6BBF24A68042D362_6031_UN" | "COCCNCCC(=O)OCC1=CC=C(C=C1)[S](=O)(=O)O" | 21 | "0BBE87B2D07111D9" |
"50D930B085B3CA20_2033B2F04DB51388_6031_UN" | "COCCNCCC(=O)OCC1(C(C)(F)F)CCOCC1" | 21 | "0BBE87B2D07111D9" |
"4EE898D3AEC43672_F217C9DA15286CB0_6031_UN" | "COCCNCCC(=O)OCCC(N)C1CCCCCC1" | 21 | "0BBE87B2D07111D9" |
"970C3AFBE91297F1_83B29D90004892B2_6031_UN" | "COCCNCCC(=O)OCC1=C(C=CC=C1)[S](=O)(=O)O" | 21 | "0BBE87B2D07111D9" |
"9FA20690B174821D_3BBAEE2594F0A543_6031_UN" | "COCCNCCC(=O)OCC1=CC(=NC=C1Br)OCC" | 21 | "0BBE87B2D07111D9" |
"A317E8D3A9605AF9_799AB5419347D273_6031_UN" | "COCCNCCC(=O)OCC2COC1(CCCCC1)O2" | 21 | "0BBE87B2D07111D9" |
"47CD3B73AADDF604_6A2D1DA4CBAF8DAE_6031_UN" | "COCCNCCC(=O)OCC(CCC(OCC)=O)(F)F" | 21 | "0BBE87B2D07111D9" |
"BC63F2BFFFEAAA78_E15B31544842BB8F_6031_UN" | "COCCNCCC(=O)OCCC(N)C1=CC=C(C=C1)Br" | 21 | "0BBE87B2D07111D9" |
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