product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"BED5CDB45856675C_1AC188E700A89CC0_6031_DP" | "CN(CCC#C)CC(=O)OCC1(CC12CCNCC2)CN" | 21 | "599D759A643E7E14" |
"FAB449D0B4D4ACFB_3D49B8767623CD5D_6031_UN" | "CN(CCC#C)CC(=O)OC[C@]12CCCC[C@@H]1NCCC2" | 21 | "599D759A643E7E14" |
"AAC5FE8DD0B92D5F_7F761D2802143C83_6031_UN" | "CN(CCC#C)CC(=O)OCC1=C([N](C)N=C1)C(F)(F)F" | 21 | "599D759A643E7E14" |
"AA8F89626AC26AB3_FDB2E8EC5485C530_6031_UN" | "CN(CCC#C)CC(=O)OCC1=NOC(=C1)C2CCCC2" | 21 | "599D759A643E7E14" |
"244C0D9EBB0C2302_76F1E7FE6702A543_6031_UN" | "CN(CCC#C)CC(=O)OCC1=C(C=C(OC)C=C1Cl)Cl" | 21 | "599D759A643E7E14" |
"0E8CE48085F1838E_6CA39033AF18BE45_6031_UN" | "CN(CCC#C)CC(=O)OC[C@]1(COC[C@@H](C)N1C)CN" | 21 | "599D759A643E7E14" |
"7D2EE1F11BB2FBE2_172EE2ADCF4C0C5D_6031_UN" | "CN(CCC#C)CC(=O)OC[C@H]1[C@@H](N)C2=C(C1)C=CC=C2" | 21 | "599D759A643E7E14" |
"CB40D535D6FBFAED_C8E691B7A864084D_6031_UN" | "CN(CCC#C)CC(=O)OCC1(CCOCC1)C(F)(F)F" | 21 | "599D759A643E7E14" |
"63A0E9FF2A5797E5_FB895571000E3BCD_6031_UN" | "CN(CCC#C)CC(=O)OCC1=NC2=C(C=C1)OCCN2" | 21 | "599D759A643E7E14" |
"6425420D6CDED452_E1F86861297B88E9_6031_UN" | "CN(CCC#C)CC(=O)OCC1NCC2(C1)CCSCC2" | 21 | "599D759A643E7E14" |
"9A68B0D01D79F80E_54CA444CB15E03D7_6031_UN" | "CN(CCC#C)CC(=O)OCC1CNCCC12CN(C)C2" | 21 | "599D759A643E7E14" |
"9D751F3755DA9103_4D2A5CF1E62E654E_6031_UN" | "CN(CCC#C)CC(=O)OC[C@H]1[C@@H](CN1)C2=CC=CC=C2" | 21 | "599D759A643E7E14" |
"21FE55F5446866BC_92314EE8BFC26D8B_6031_UN" | "CN(CCC#C)CC(=O)OCC2CCN(CC1CC1)CC2" | 21 | "599D759A643E7E14" |
"B8EE45CB67F8CBE8_B0ECC112E94718B0_6031_UN" | "CN(CCC#C)CC(=O)OCCNCC1=CC=C(C=C1)F" | 21 | "599D759A643E7E14" |
"CF0713FDEBF99541_79A2D07F4BE070DC_6031_UN" | "CN(CCC#C)CC(=O)OCC1(C(OC)=O)CC=CCO1" | 21 | "599D759A643E7E14" |
"0AB67B5D2E97C04B_FDF6458832BF5274_6031_UN" | "CN(CCC#C)CC(=O)OCC1=CN=C(C=C1)C(F)(F)F" | 21 | "599D759A643E7E14" |
"C1B1E3B91BB945BD_CA0CE17FABED5A26_6031_UN" | "CN(CCC#C)CC(=O)OCC1(C)CNC2=C1C=CC=C2" | 21 | "599D759A643E7E14" |
"6EF559DAE403AC04_C123FC71CCABC641_6031_UN" | "CN(CCC#C)CC(=O)OCCCNC(=O)N1CCCC1" | 21 | "599D759A643E7E14" |
"9647D5D9BBD5A56D_283E52D2D4F55301_6031_UN" | "CN(CCC#C)CC(=O)OCC2(C1=CC=C(N)C=C1)CC2" | 21 | "599D759A643E7E14" |
"648121C487CBBDF0_022E8F93B37F3DE3_6031_UN" | "CN(CCC#C)CC(=O)OCC1CNC2(C1)CCOCC2" | 21 | "599D759A643E7E14" |
"7EA1107803DE1B24_0EB49EC0EAA6C1D3_6031_UN" | "CN(CCC#C)CC(=O)OCC1=C(C=CC=C1)OC(F)F" | 21 | "599D759A643E7E14" |
"79EB21D8848712C7_DA3FFBE9D18C8295_6031_DP" | "CN(CCC#C)CC(=O)OCC1(CC(OC)(C1)OC)CN" | 21 | "599D759A643E7E14" |
"0F421889F942C4F5_D8E9332186BA2D33_6031_UN" | "CN(CCC#C)CC(=O)OCCNC(=O)N1CCCCC1" | 21 | "599D759A643E7E14" |
"71009E6230BC0E9C_E95286F64391BB3B_6031_UN" | "CN(CCC#C)CC(=O)OCCNC1=CC(=CC(=C1)Cl)Cl" | 21 | "599D759A643E7E14" |
"50ACE4619CD2110E_863747B8812AD792_6031_UN" | "CN(CCC#C)CC(=O)OCCCNC1CCCCCC1" | 21 | "599D759A643E7E14" |
"872C1F80B11AB715_8AE905E8AF87B3CC_6031_UN" | "CN(CCC#C)CC(=O)OCC1=CC2=C(C=C1)CCCN2" | 21 | "599D759A643E7E14" |
"23C1F99535AC889B_F15C701EC7D58838_6031_UN" | "CN(CCC#C)CC(=O)OCCC(CN)C1=CC=NC=C1" | 21 | "599D759A643E7E14" |
"2A47E17D1EB6EB08_796003A920993801_6031_UN" | "CN(CCC#C)CC(=O)OCC1=CC=CC(=C1)[S](C)(=N)=O" | 21 | "599D759A643E7E14" |
"E653813A0827F900_B306B171B754A43C_6031_DP" | "CN(CCC#C)CC(=O)OCC1=CC2=C(C=C1)CNCC2" | 21 | "599D759A643E7E14" |
"8BA848AEF395138B_7F96C197ACC3E18B_6031_UN" | "CN(CCC#C)CC(=O)OCC1=NC(=C(C=C1C)C)OC" | 21 | "599D759A643E7E14" |
"F8AF96B55773F456_492FF12668895F57_6031_UN" | "CN(CCC#C)CC(=O)OCC[N]1C(=CN=C1C)[N](=O)=O" | 21 | "599D759A643E7E14" |
"9F8DE1B9807AF183_F105BAE7535F0510_6031_UN" | "CN(CCC#C)CC(=O)OCCCN1C[C@H](C)O[C@@H](C1)C" | 21 | "599D759A643E7E14" |
"E499C325AAED7CF6_0430A8761AEF78AE_6031_UN" | "CN(CCC#C)CC(=O)OCC2C[N]1C=CN=C1CNC2" | 21 | "599D759A643E7E14" |
"57D05D26DBE30D2B_4F88D912D85C183E_6031_UN" | "CN(CCC#C)CC(=O)OCC1CC12CCC(F)(F)CC2" | 21 | "599D759A643E7E14" |
"ACA76012EE8EC294_60F7D490F7DEE212_6031_UN" | "CN(CCC#C)CC(=O)OC[C@@]1(C[C@H](C(OCC)=O)C1)F" | 21 | "599D759A643E7E14" |
"CACFE3E025CC53E2_16E0EBCB1C6C06DD_6031_UN" | "CN(CCC#C)CC(=O)OC[C@]1(C[C@H](C(OCC)=O)C1)F" | 21 | "599D759A643E7E14" |
"7D7E42EA8955FACF_CA44A01FAD553354_6031_UN" | "CN(CCC#C)CC(=O)OCCNC1C2CCN(C1)CC2" | 21 | "599D759A643E7E14" |
"D2F75BB8DB1703A6_F7C8BFD6A5200C35_6031_UN" | "CN(CCC#C)CC(=O)OCC1C2=C(CNC1)C=CC=C2" | 21 | "599D759A643E7E14" |
"B9F5801407D51F1B_50E4DFE5106DF7F4_6031_UN" | "CN(CCC#C)CC(=O)OCC2CCC1COCCC1C2" | 21 | "599D759A643E7E14" |
"1F022E929613CB09_2875FE68DF842778_6031_UN" | "CN(CCC#C)CC(=O)OCCCO[Si](C(C)(C)C)(C)C" | 21 | "599D759A643E7E14" |
"A8335B4E43F71D9C_71272B18E23222E6_6031_UN" | "CN(CCC#C)CC(=O)OC[C@@H](N)C1=CC(=CC(=C1)Cl)Br" | 21 | "599D759A643E7E14" |
"4AA34E5277F568C0_BB3AC6577179DE97_6031_UN" | "CN(CCC#C)CC(=O)OCC1=NC(=N[NH]1)C(OCC)=O" | 21 | "599D759A643E7E14" |
"CACF2FED2F57C6D4_024272C5C4A972A2_6031_DP" | "CN(CCC#C)CC(=O)OCCC1=CC(=NC=C1N)OC" | 21 | "599D759A643E7E14" |
"5F49667DFDFC4E8D_8068978988C2E976_6031_UN" | "CN(CCC#C)CC(=O)OCC1CCNC12CCOCC2" | 21 | "599D759A643E7E14" |
"F12843AFAE9E9449_EBF7BF532D1255D2_6031_UN" | "CN(CCC#C)CC(=O)OCC1=NC(=CC=C1)[S](=O)(=O)F" | 21 | "599D759A643E7E14" |
"8AD0FDC6A0FC04B7_C6133EFE2BDB5679_6031_UN" | "CN(CCC#C)CC(=O)OCC(C)(C)CNC1CCNC1" | 21 | "599D759A643E7E14" |
"051C081963E00C17_4800AD22C7297B62_6031_UN" | "CN(CCC#C)CC(=O)OCC1=C(C=CC=C1)CCC=C" | 21 | "599D759A643E7E14" |
"3A161EB0BA082574_48B8ED8F3ED23EA6_6031_UN" | "CN(CCC#C)CC(=O)OCC1CCC1C2=CC=CC=C2" | 21 | "599D759A643E7E14" |
"666B520C39DEF2C7_22196398B103D37F_6031_UN" | "CN(CCC#C)CC(=O)OCC1=NC=C(C(C)(F)F)C=C1" | 21 | "599D759A643E7E14" |
"4F71DD527656542B_2CDE0EAB8C18C6FD_6031_UN" | "CN(CCC#C)CC(=O)OCCN2CCC1(COC1)CC2" | 21 | "599D759A643E7E14" |
"7C8A1A33DBA0278F_7F4ECA322BD03C5A_6031_UN" | "CN(CCC#C)CC(=O)OCC12CCCCN1CCCC2" | 21 | "599D759A643E7E14" |
"91DA1F8C78B3F67E_AFFFEB9C4FD11233_6031_UN" | "CN(CCC#C)CC(=O)OCCC(N1CCN(C)CC1)=O" | 21 | "599D759A643E7E14" |
"56D32B916BBC0D40_C5193C70EC37609E_6031_DP" | "CN(CCC#C)CC(=O)OCCCCCC1CCNCC1" | 21 | "599D759A643E7E14" |
"35B1C3AFF49683C8_48852B54306DD638_6031_UN" | "CN(CCC#C)CC(=O)OCC1OCCN(CC(C)C)C1" | 21 | "599D759A643E7E14" |
"3A51A658616D280F_6147E2573699CFD3_6031_UN" | "CN(CCC#C)CC(=O)OCCCCCCCCCC=C" | 21 | "599D759A643E7E14" |
"686C731F0814712F_AB85ACC8EA5F787D_6031_UN" | "CN(CCC#C)CC(=O)OCC(C)CC1=CC=C(C=C1)F" | 21 | "599D759A643E7E14" |
"C6AFE1BC9B61CE7F_0729E527B1FBCE0B_6031_UN" | "CN(CCC#C)CC(=O)OCCCSC1=C(N)C=NC=C1" | 21 | "599D759A643E7E14" |
"4D37632F774C30FF_52A8700AD7B996DC_6031_UN" | "CN(CCC#C)CC(=O)OCCOC1=C(C=CC(=C1)Br)Cl" | 21 | "599D759A643E7E14" |
"9F0AB63C3603F02B_DBD408923ECA17CC_6031_UN" | "CN(CCC#C)CC(=O)OCC1=CC2=C(N=C1)C=CC=C2" | 21 | "599D759A643E7E14" |
"1215FB0FD4E48913_05500057C7625204_6031_UN" | "CN(CCC#C)CC(=O)OCC(N)C1=CC(=C(C=C1)Br)F" | 21 | "599D759A643E7E14" |
"A6996895074F8193_3EE1C553CA9D56E9_6031_UN" | "CN(CCC#C)CC(=O)OCC1=C(N=CC=C1)C(F)(F)F" | 21 | "599D759A643E7E14" |
"8657E34B54A054CA_9D921F851BB66F33_6031_UN" | "CN(CCC#C)CC(=O)OCC1=NC=C(C(=C1C)OC)C" | 21 | "599D759A643E7E14" |
"600E45254DE13813_662D68EDB14F68D8_6031_UN" | "CN(CCC#C)CC(=O)OCC2=NC1=C(C=CC(=C1)Cl)S2" | 21 | "599D759A643E7E14" |
"5CC95B98BDC9FC6C_36DEC0E5FE69623D_6031_UN" | "CN(CCC#C)CC(=O)OCC1CCCC2=C1N=CC=C2" | 21 | "599D759A643E7E14" |
"B4AE5FDE27CAA47E_B2B220BF6D876B12_6031_UN" | "CN(CCC#C)CC(=O)OCC2(C)CC1=C(C=CC=C1)N2" | 21 | "599D759A643E7E14" |
"0F47840681EDFEED_9EB5B02E08D800AF_6031_UN" | "CN(CCC#C)CC(=O)OCC(NC)C1=CC(=CC=C1)F" | 21 | "599D759A643E7E14" |
"FC3DA9724A32C070_53B951B52BA1B9D5_6031_UN" | "CN(CCC#C)CC(=O)OCCNCC1=CC=N[N]1CC" | 21 | "599D759A643E7E14" |
"B299647F645E7D13_5E43233A4A5D8423_6031_UN" | "CN(CCC#C)CC(=O)OCC1=CC=CC(=C1)OC(C)C" | 21 | "599D759A643E7E14" |
"FCFF81ABEA38BAC5_AA1B37CC5671A895_6031_UN" | "CN(CCC#C)CC(=O)OCC(CC1=C[N](C)N=C1)CN" | 21 | "599D759A643E7E14" |
"9E869B72D83C9439_5F6136985366E6BF_6031_UN" | "CN(CCC#C)CC(=O)OCC1=CN=C(OC)C=C1OC" | 21 | "599D759A643E7E14" |
"A6F6E0149381118B_F658FB24FB5973AF_6031_UN" | "CN(CCC#C)CC(=O)OCC1=C(N(C)C)N=CC(=C1)Br" | 21 | "599D759A643E7E14" |
"B3E5A7CB98586F61_0489B123D956D4B1_6031_UN" | "CN(CCC#C)CC(=O)OCC(CN)C1=C(C=CC=C1)Cl" | 21 | "599D759A643E7E14" |
"31421C4CF2137624_7FC80BE5C93B267F_6031_UN" | "CN(CCC#C)CC(=O)OCC1=CC(=C(OC)C=C1)OC" | 21 | "599D759A643E7E14" |
"D2F75BB8DB1703A6_21F130AA7761089B_6031_DP" | "CN(CCC#C)CC(=O)OCC1CNCC2=C1C=CC=C2" | 21 | "599D759A643E7E14" |
"ADBF270CD8C49792_C8E1E20B0E85892D_6031_UN" | "CN(CCC#C)CC(=O)OCC1=C(OC(C)C)C=CN=C1" | 21 | "599D759A643E7E14" |
"D0B23D2318ABE5FA_325B5E110A034106_6031_UN" | "CN(CCC#C)CC(=O)OCC1=C(N=C(C)S1)C(F)(F)F" | 21 | "599D759A643E7E14" |
"E953857A52B5B1D7_A276581ED1AE490F_6031_UN" | "CN(CCC#C)CC(=O)OCC1=CN=C(OC(C)C)N=C1" | 21 | "599D759A643E7E14" |
"3BD3FD3979CE93D5_17603E9D26A420BC_6031_UN" | "CN(CCC#C)CC(=O)OCC1=C(C(C)(C)C)C=CC=C1" | 21 | "599D759A643E7E14" |
"ACB0B8E83BCE51C5_339BCB3F2B4193DE_6031_UN" | "CN(CCC#C)CC(=O)OCCCOC1=NC(=CC=C1)Cl" | 21 | "599D759A643E7E14" |
"55FAD4E9E62C7398_5D89B239B091AB5B_6031_UN" | "CN(CCC#C)CC(=O)OCC1=C(CC)C=CC=C1OC" | 21 | "599D759A643E7E14" |
"20BC46F1A0D2D4C8_1042F57053F73D88_6031_UN" | "CN(CCC#C)CC(=O)OCC1=COC2=C1C(CCC2)=O" | 21 | "599D759A643E7E14" |
"0169762196348C69_FED536D693C8B373_6031_UN" | "CN(CCC#C)CC(=O)OCC3CN1CC2CC1(C2)CO3" | 21 | "599D759A643E7E14" |
"72F1A19409B59204_D327AE46F23FC6DF_6031_UN" | "CN(CCC#C)CC(=O)OCC(CN)CC1=NC=CC=C1" | 21 | "599D759A643E7E14" |
"A1F6E2B6A7FCAB4F_24CAF583526CFA15_6031_UN" | "CN(CCC#C)CC(=O)OCC1=CC=C(C=C1)C#CCF" | 21 | "599D759A643E7E14" |
"55436054D0C7BC6E_A9CFA90B700CE4CB_6031_UN" | "CN(CCC#C)CC(=O)OCC1=C(N=CC(=C1)C(C)C)Cl" | 21 | "599D759A643E7E14" |
"92C709FB7F005CA6_A8143ABB1F8CCF9F_6031_UN" | "CN(CCC#C)CC(=O)OCC(N)C1=CC(=C(C=C1)Cl)F" | 21 | "599D759A643E7E14" |
"BAD857F49F7446C9_BA239AB93AF2E451_6031_UN" | "CN(CCC#C)CC(=O)OCC1=CN=C2C=CC(=N[N]12)Cl" | 21 | "599D759A643E7E14" |
"B35E781AFF176009_1D94768589A86A16_6031_UN" | "CN(CCC#C)CC(=O)OC[C@H]1NCC[C@@H](C(C)(C)C)C1" | 21 | "599D759A643E7E14" |
"7D859D51D254C645_0740C7D380F77346_6031_UN" | "CN(CCC#C)CC(=O)OCCNCC1=CC=C(C)C=C1" | 21 | "599D759A643E7E14" |
"6508549E3E5C4975_27A26BA090D5E8A9_6031_UN" | "CN(CCC#C)CC(=O)OCCC(N)C1=CC=C(C=C1)Cl" | 21 | "599D759A643E7E14" |
"562CEDE47A733C74_DE52DAD7D7693862_6031_UN" | "CN(CCC#C)CC(=O)OCC1=NC(=CC=C1)OC(F)F" | 21 | "599D759A643E7E14" |
"804BAFA2A0A1A4F0_582AE84101DCFE0A_6031_UN" | "CN(CCC#C)CC(=O)OCC1=C(OC(=C1)C)C(F)(F)F" | 21 | "599D759A643E7E14" |
"2098E04E855E76BE_5B15E4803D33D11B_6031_UN" | "CN(CCC#C)CC(=O)OC[C@@]1(C)COC[C@H]2CCCN12" | 21 | "599D759A643E7E14" |
"C06F006DDD322AD8_4879107E105A8FF3_6031_UN" | "CN(CCC#C)CC(=O)OCC(C1=CC(=CC(=C1)C)C)N" | 21 | "599D759A643E7E14" |
"9AD99BFD03413B00_C52517AB92E4DD50_6031_UN" | "CN(CCC#C)CC(=O)OCC1CCC(OC(C)C)CC1" | 21 | "599D759A643E7E14" |
"BB063DAE8E3D3CD0_55EC6B3020A21E0F_6031_UN" | "CN(CCC#C)CC(=O)OCC1=NC(=C(OC)C=C1)OC" | 21 | "599D759A643E7E14" |
"313E862077DB9720_4FA33CAD151BBE7D_6031_UN" | "CN(CCC#C)CC(=O)OCC1=NC(=CC=N1)C(F)(F)F" | 21 | "599D759A643E7E14" |
"7C48689EECAEE8C8_C2A037EF64259C96_6031_UN" | "CN(CCC#C)CC(=O)OCC1=C(C=CC(=C1)N=[N]#N)F" | 21 | "599D759A643E7E14" |
"89567FCE257E1E22_D994B3FECB38A474_6031_UN" | "COC(=O)N[C@@H](C(C)C)C(=O)OC1=COC(=CC1=O)CCl" | 21 | "B3C46C7AB0B599A5" |
"D9ECEF3A732B93F9_EBEB3763DEC1BE15_6031_UN" | "COC(=O)N[C@@H](C(C)C)C(=O)OCC1=CC(=C(C)C=C1)N" | 21 | "B3C46C7AB0B599A5" |
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