product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"7FE7F659FF18D40B_0F88D50EF3A3A02B_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(C=CC(=C1)N)F" | 21 | "B25AAEEBC18AA91F" |
"F6550868E81A301D_405D2581A8D2A06D_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC#CC1=NC=CC=N1" | 21 | "B25AAEEBC18AA91F" |
"8382B2A825AF152E_13418732395C4833_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCOCCNCCN" | 21 | "B25AAEEBC18AA91F" |
"56429B7F8437C66F_4B3968A17A1A4B83_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=NN=C2CCC[N]12" | 21 | "B25AAEEBC18AA91F" |
"F136346262056982_F312E3206D75A069_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCCC1=C(N)[NH]N=C1" | 21 | "B25AAEEBC18AA91F" |
"84339376487B099F_7FEBDF911852AE67_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1CC(C1)C(F)(F)F" | 21 | "B25AAEEBC18AA91F" |
"650B10D5DF4C195E_C1F49FB31A2B7D17_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC1=C(N)C=CC=C1" | 21 | "B25AAEEBC18AA91F" |
"BEB226887E841B82_97DB119B87E106E1_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC1(N)C[S](C1)(=O)=O" | 21 | "B25AAEEBC18AA91F" |
"DEDBDFB0AA49254A_656FD1656AA86727_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCN1CCC(F)(F)C1" | 21 | "B25AAEEBC18AA91F" |
"786E8EA00E6214B4_A78A2070045AB2F7_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1CCC(OC)CC1" | 21 | "B25AAEEBC18AA91F" |
"3A69077E31122FA0_7D7CAB7581E18240_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC1(N)CCCSC1" | 21 | "B25AAEEBC18AA91F" |
"F66630A142CED3B6_F735D18D979C934D_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1CC12CCCCC2" | 21 | "B25AAEEBC18AA91F" |
"031699E665556754_87FE364F7D2CE3E8_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC(CC(C)(C)C)CN" | 21 | "B25AAEEBC18AA91F" |
"7A082324B860DE19_14437588B89C07A8_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OC[C@H]1CCC[C@H]1N(C)C" | 21 | "B25AAEEBC18AA91F" |
"28177413C58C8D61_FD92285EDEAECA50_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCN1C[C@H](N)CCC1" | 21 | "B25AAEEBC18AA91F" |
"3987B78943C6509E_84012D5ADEF8DD47_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OC[C@@H]1CCCN1C(C)=O" | 21 | "B25AAEEBC18AA91F" |
"902C8C7CCCC3B68F_B39D25F6E2D15010_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC24C1C5C3C1C2C3C45" | 21 | "B25AAEEBC18AA91F" |
"28EF96FB7ADADCBA_C7A03A6371FEA86F_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1(C)NCC(C1)(F)F" | 21 | "B25AAEEBC18AA91F" |
"CD22D1C6754B4679_6F8B15FC1AE0F249_6031_DP" | "CCCCC[S](=O)(=O)CC(=O)OCC(C1CCNCC1)F" | 21 | "B25AAEEBC18AA91F" |
"F3D2C25F11BE7AA2_3A9DF3713129849A_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCCC[N]1C=CN=C1" | 21 | "B25AAEEBC18AA91F" |
"4D8903F6DDC19E3C_193925DBC29C77D2_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCN1CC(C)C(C1)C" | 21 | "B25AAEEBC18AA91F" |
"5FF3B45162098951_815B772A57F1DF48_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC1=C(C)N=CC=C1" | 21 | "B25AAEEBC18AA91F" |
"D65B43F9266979C4_FDED193AA367914C_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OC[C@H]1[C@H](N(C)C)CCC1" | 21 | "B25AAEEBC18AA91F" |
"D437E0A994285830_8065B98ED4E7BD4F_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OC[CH]2C[C]1(C[CH](N)C1)C2" | 21 | "B25AAEEBC18AA91F" |
"78A1F537DEA1354E_3E34686F1F54C03B_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1CC(=NO1)C2CC2" | 21 | "B25AAEEBC18AA91F" |
"133C25EE70BFA090_3CF8472ED62DF408_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OC[C@H]2[C@H]1CCC[C@H]1[C@@H]2N" | 21 | "B25AAEEBC18AA91F" |
"4246C7E53770AE8E_E81C592722B7C1CF_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C[N](C(C)C)C=N1" | 21 | "B25AAEEBC18AA91F" |
"E923A5C0C2718FAC_2F47AE4D18833CED_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1(CC(C)(C)C1)CN" | 21 | "B25AAEEBC18AA91F" |
"88F7041BD4D77A9D_ACB47CBA3E6D8EDB_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OC[C@H]2[C@@H]1C[C@@H]([C@H](N)C1)C2" | 21 | "B25AAEEBC18AA91F" |
"D6B4DAC9E833F1A9_B8C9D85DFC3E9A0E_6031_DP" | "CCCCC[S](=O)(=O)CC(=O)OC[C@]12CCC[C@H]1CNC2" | 21 | "B25AAEEBC18AA91F" |
"A884E0BB29B9B146_F5912DBDDC1D6B89_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1(CCOC)CCC1" | 21 | "B25AAEEBC18AA91F" |
"496C898FA1F1CA1A_76D6A323E6F7692D_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=CC(=C(N=C1)C)C" | 21 | "B25AAEEBC18AA91F" |
"44C1367E5AC548A5_F222AA2692091C8C_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=N[N](C)C(=C1Br)Cl" | 21 | "B25AAEEBC18AA91F" |
"16079C38A54C5C9E_D493199187C39E60_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OC[C]1(N)C[C]2(C1)C[CH2]C2" | 21 | "B25AAEEBC18AA91F" |
"76F5643DED77A575_8033684F7DFDD0C9_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1C(C)(NCCO1)C" | 21 | "B25AAEEBC18AA91F" |
"092163C590E15B71_395A5409E46C4D35_6031_DP" | "CCCCC[S](=O)(=O)CC(=O)OCC1C(CCN1)C2CC2" | 21 | "B25AAEEBC18AA91F" |
"3E2AB68235E8350F_313DCD641AA1CC20_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OC[C@]12[C@H](N)C[C@H](CC1)C2" | 21 | "B25AAEEBC18AA91F" |
"631B1905FBE61FEB_E50961B3EEAD4DD9_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1CC(OC)(C1)OC" | 21 | "B25AAEEBC18AA91F" |
"D6CDC52DBF38E5AE_0BE0935C93ABAF5F_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC12OC(C)C(C1)(N)C2" | 21 | "B25AAEEBC18AA91F" |
"9748BB270C080BE1_7B25CC9821F817FD_6031_DP" | "CCCCC[S](=O)(=O)CC(=O)OCCC1=CC=C(O)C=C1" | 21 | "B25AAEEBC18AA91F" |
"5C6F69C1DBB628D5_3378D61EC9CB0B6A_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC1(N)CCNCC1" | 21 | "B25AAEEBC18AA91F" |
"67899AB54EF722A0_06CE59156C0F3DC7_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=NC(=CC=C1)CBr" | 21 | "B25AAEEBC18AA91F" |
"CE9A01250DF1F72D_A902EE83B0C89CEF_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(COC)OC=N1" | 21 | "B25AAEEBC18AA91F" |
"4547C837B6A65C42_9C877F28131EEACC_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC1CC(C)(C)OC1" | 21 | "B25AAEEBC18AA91F" |
"BB99E6D52B12308F_5FC9DBE6619274CD_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(ON=C1OC)C" | 21 | "B25AAEEBC18AA91F" |
"28177413C58C8D61_27317FCCE5048230_6031_DP" | "CCCCC[S](=O)(=O)CC(=O)OCCN1CCC[C@@H](N)C1" | 21 | "B25AAEEBC18AA91F" |
"8A666A4FE212BDB3_CBCF2006A59BDDD2_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1OCC(C)(C)OC1" | 21 | "B25AAEEBC18AA91F" |
"BFC67FAB511DB169_6BDC83B01D147126_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(C=C(C=C1)Br)I" | 21 | "B25AAEEBC18AA91F" |
"8A171DBD55AFCC5D_C16C547F5018065E_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1(CC)COCCN1" | 21 | "B25AAEEBC18AA91F" |
"A204E1E7038F84D3_1F99D6C321BF08D2_6031_DP" | "CCCCC[S](=O)(=O)CC(=O)OC[C@H]1CNCC(O1)(C)C" | 21 | "B25AAEEBC18AA91F" |
"0E52876E16C4DA52_2D4B67F230D8C170_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1(C)CCCC1(F)F" | 21 | "B25AAEEBC18AA91F" |
"14361C93FE2B4A76_67F45F40C46FB6D0_6031_DP" | "CCCCC[S](=O)(=O)CC(=O)OC[C@@H]1C[C@H]1C2CCNC2" | 21 | "B25AAEEBC18AA91F" |
"EE438700EB20D179_D6CE16200AA41758_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1COCCC1(F)F" | 21 | "B25AAEEBC18AA91F" |
"EE9C98F6F122EF24_4EC806D5EF98D431_6031_DP" | "CCCCC[S](=O)(=O)CC(=O)OCC(=C1CCCNC1)F" | 21 | "B25AAEEBC18AA91F" |
"F6F2B7A284401F45_30C885410A5B8BFC_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1C2CCC(F)(F)C12" | 21 | "B25AAEEBC18AA91F" |
"5E3F526C7E913CF2_A90BA70653971C51_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC12CCC(C)(C1)CO2" | 21 | "B25AAEEBC18AA91F" |
"E41FEA74E27F5471_67FEE6BDCE52A50B_6031_DP" | "CCCCC[S](=O)(=O)CC(=O)OCC1=NC=CC(=C1)CN" | 21 | "B25AAEEBC18AA91F" |
"DE47B77C0E25DA10_D7D68C968D62E63A_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=NC(=C(C=N1)N)C" | 21 | "B25AAEEBC18AA91F" |
"6EEDAD9628557208_4172D81D801B2026_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1(N)CCCC2CC12" | 21 | "B25AAEEBC18AA91F" |
"2F7863A5491ADEE6_C997161FD558EB98_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1CC2(NCC1)CC2" | 21 | "B25AAEEBC18AA91F" |
"AE615AC56789BC0C_BAC0EC42EFBCCB06_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1CC2(C1)OCCO2" | 21 | "B25AAEEBC18AA91F" |
"1F3E109E078A509D_082F599758484815_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC12CCC(CC1)NC2" | 21 | "B25AAEEBC18AA91F" |
"F84AABA74C0BA293_605EBA1D1938243B_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC12CC(C)(C1)OCC2" | 21 | "B25AAEEBC18AA91F" |
"A3E0C559968A45AF_492569D793D14C9F_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC(C)(C)SCCC#C" | 21 | "B25AAEEBC18AA91F" |
"2040C4A0C9B3A585_99BCEE2CB392F623_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1(CN=[N]#N)COC1" | 21 | "B25AAEEBC18AA91F" |
"E4254CD191F34824_A3A7CAAFD1919B23_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1CCNC(C)(C1)C" | 21 | "B25AAEEBC18AA91F" |
"E34AB1203B784BE6_60362E2DE2398147_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(Br)SC(=N1)CC" | 21 | "B25AAEEBC18AA91F" |
"F6E832AFE1111BCA_38A42465ADC0205A_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(SC)N=CC=C1" | 21 | "B25AAEEBC18AA91F" |
"4CC101D6AF0E4D7B_B06CF54012FF6D1B_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC1=NC=CC(=N1)C" | 21 | "B25AAEEBC18AA91F" |
"22CDA6FC29366A95_320FEA446D68A718_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC(C)(C)C(C)(F)F" | 21 | "B25AAEEBC18AA91F" |
"7747B30D7AD1F86B_5CC5151EF7E70221_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=CC=C[N]1C(F)F" | 21 | "B25AAEEBC18AA91F" |
"633C7551A497CF6B_F75E1585D8427C31_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC12CC(F)(C1)CNC2" | 21 | "B25AAEEBC18AA91F" |
"5354FC5C07680713_6534E15AD33920E0_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=NC(=C(C=C1)Cl)Cl" | 21 | "B25AAEEBC18AA91F" |
"97C150F590C344EB_F877008CBE989389_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC1CNCC(C)O1" | 21 | "B25AAEEBC18AA91F" |
"D493355688B872B1_FBE5786716980E24_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=CC(=C(C=C1)Cl)Cl" | 21 | "B25AAEEBC18AA91F" |
"DD1EB181DB22D7BB_1751F67D3A132520_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCOC1CCSCC1" | 21 | "B25AAEEBC18AA91F" |
"BA86F87EA1651002_A4A63B85A28A8B85_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1CCCCCCC1" | 21 | "B25AAEEBC18AA91F" |
"FC71891E86AE0A5E_0F9693F533A28ADA_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC2(CN)CC1CC1C2" | 21 | "B25AAEEBC18AA91F" |
"BDD50D2F30B3F43F_972E4AB9D9C8DA66_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(C(=NC=C1)Br)Cl" | 21 | "B25AAEEBC18AA91F" |
"B6E8F8F184B27EA4_A5AA42504B74729F_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OC[C@H]2[C@H]1CNC[C@H]1OC2" | 21 | "B25AAEEBC18AA91F" |
"DD89A6ECFDEA027E_4D09C2F51990047A_6031_DP" | "CCCCC[S](=O)(=O)CC(=O)OCC(C(OC(C)C)=O)N" | 21 | "B25AAEEBC18AA91F" |
"91173042C0DEB10B_7FC374FA74863420_6031_DP" | "CCCCC[S](=O)(=O)CC(=O)OC[C@H]1CCC[C@@H](CN)C1" | 21 | "B25AAEEBC18AA91F" |
"861422A58283B220_3756AC8D685C2FF2_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCCCC[S](C)(=O)=O" | 21 | "B25AAEEBC18AA91F" |
"73929D82FE343DEE_EE414D5C15190624_6031_DP" | "CCCCC[S](=O)(=O)CC(=O)OC[C@H]2C[C@H]1CC[C@H](N1)C2" | 21 | "B25AAEEBC18AA91F" |
"6E8FC243907E89FD_7B1556C5A3F379BA_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1CNCC(C)(C)C1" | 21 | "B25AAEEBC18AA91F" |
"6840A96933A9B522_C6EEF909716CBE16_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OC[C@H]1OC(C)(CNC1)C" | 21 | "B25AAEEBC18AA91F" |
"6840A96933A9B522_A480D7FE32D7785E_6031_DP" | "CCCCC[S](=O)(=O)CC(=O)OC[C@@H]1CNCC(O1)(C)C" | 21 | "B25AAEEBC18AA91F" |
"74B787406B9931D4_08A025804C91367B_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(C(=NO1)OC)Br" | 21 | "B25AAEEBC18AA91F" |
"7D5CCA014BF27215_34280A2707646B39_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(C=CC(=C1)I)F" | 21 | "B25AAEEBC18AA91F" |
"8FAA04C2292D15D9_9639E24FB21F119B_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCCN(C(OC)=O)C" | 21 | "B25AAEEBC18AA91F" |
"A33B702CC04C46DC_D9BAE1863AFE12A5_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCOC(N(CC)C)=O" | 21 | "B25AAEEBC18AA91F" |
"0B08848928616227_BD7C879B937C2222_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCOC(C(C)C)CN" | 21 | "B25AAEEBC18AA91F" |
"6B2EB7D5EAB7126C_FE04DD7A7B6E9205_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC[S](=O)(=O)CCBr" | 21 | "B25AAEEBC18AA91F" |
"11A3321C7EAD3867_51BE40997850A463_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC1N(C)CCOC1" | 21 | "B25AAEEBC18AA91F" |
"A204E1E7038F84D3_593957AC55F87C04_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OC[C@@H]1OC(C)(CNC1)C" | 21 | "B25AAEEBC18AA91F" |
"9A7BD7E43C258903_8D813175FCFC0F1D_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC[C@@H]1C[C@H]2CC[C@@H]1C2" | 21 | "B25AAEEBC18AA91F" |
"AAAEE25240513417_65381BEAAF83B13F_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(C=NC=C1F)F" | 21 | "B25AAEEBC18AA91F" |
"4D642B24CEA15618_B32991D70D298F4D_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCN1CCC(N)CC1" | 21 | "B25AAEEBC18AA91F" |
"399CCC93B46161FC_741CE044C059BC8D_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1CC[S](=O)(=O)CC1" | 21 | "B25AAEEBC18AA91F" |
"4E3C60A371C8FD01_4EAE745BC9045C7E_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(N=C(CC)O1)C" | 21 | "B25AAEEBC18AA91F" |
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