product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"A103E225EA1CA204_4424BC02EFE1E6D1_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2N[C@@H]3CC[C@H]2C3" | 21 | "79446391EAEAB890" |
"B5734CDFEB639F8A_25B1733AC1468492_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=C(S2)C)C" | 21 | "79446391EAEAB890" |
"5C68BC2DA3AE3ECC_7A9BCB6A51FEFB38_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C)SC(=N2)C" | 21 | "79446391EAEAB890" |
"0749AFE670D6F014_D10E49C6AEDFBA69_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(C)[S](=O)(=O)C" | 21 | "79446391EAEAB890" |
"27D491F93CEFF8B7_DF59F1A69604CFBA_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCC(C)C2" | 21 | "79446391EAEAB890" |
"9155CEDFAF7C18B2_291E8DA6DDDC1EF2_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCCNCCCC" | 21 | "79446391EAEAB890" |
"298390C4A925942C_D47928884CFCE2C7_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2(CC#C)CCC2" | 21 | "79446391EAEAB890" |
"7F0175810DCDA5B4_61A0C0C0B4F15901_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCC(CNC)(C)C" | 21 | "79446391EAEAB890" |
"B56132167C12F2B7_B82063CDA5022896_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2CC[S](=O)(=O)C2" | 21 | "79446391EAEAB890" |
"2B300013011B5373_8DDF9CC0C941D648_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCCSC(C)(C)C" | 21 | "79446391EAEAB890" |
"0DEFE7C21EEB5CA1_F2AC179C2B3C915D_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC=C(CC)S2" | 21 | "79446391EAEAB890" |
"7E41382DF1473912_E6DDB101AE668C1E_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCC2=NN=C(N)S2" | 21 | "79446391EAEAB890" |
"6FAD293661BAB13A_662BA251384D74AF_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC(N)CC(F)(F)F" | 21 | "79446391EAEAB890" |
"02E14B90010CC414_B1565FC4462D16A0_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2CC(C)OCC2" | 21 | "79446391EAEAB890" |
"DA3092EF8DC347B2_7D0380A88183BA17_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(N)C=C2" | 21 | "79446391EAEAB890" |
"788649613C41DA47_F6FC35C8F7F3A484_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=NC=N2)C" | 21 | "79446391EAEAB890" |
"3D7CA3755A12C043_83F3735BE37FA7C9_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCCN(CC)CC" | 21 | "79446391EAEAB890" |
"923B85945BA10E84_B5063AD6746E959C_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=NN=C(C=C2)Cl" | 21 | "79446391EAEAB890" |
"E7509ED4D86A09F8_4500B01D7E60B947_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCCCC2" | 21 | "79446391EAEAB890" |
"46CCCB18F929180B_74777D699B739059_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2(NC)CCOC2" | 21 | "79446391EAEAB890" |
"407670AF3722A03B_F2E3CECA474CA97F_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=CC=C2)Cl" | 21 | "79446391EAEAB890" |
"F0FF9C70BF895595_958D58CBE1316E3D_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N)C=CC=C2" | 21 | "79446391EAEAB890" |
"CBCC8FA9482833EB_D92B18DDB3301886_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2(CCCC2)C#N" | 21 | "79446391EAEAB890" |
"A7D865DEF9898601_384B27CE1F3424EA_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCC(N)C2" | 21 | "79446391EAEAB890" |
"F1317167C0EA6DAE_BDCECDD3104A28DA_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCCC2CCCO2" | 21 | "79446391EAEAB890" |
"7D8E3104B037CD77_7BE11361561BE6AE_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(CN)O2" | 21 | "79446391EAEAB890" |
"90BA965E056D7563_2BA3982ED3ECBAC9_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2CC=CCC2C" | 21 | "79446391EAEAB890" |
"42B70720E22E73BA_21A33B2CA1F4F85D_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C)C=C2" | 21 | "79446391EAEAB890" |
"ACEBBE5966B900A5_C326B1ED1A325852_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N=C[N]2C)Br" | 21 | "79446391EAEAB890" |
"8D238F2435A75C06_CBC82069E6AC3C51_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=NN=C(CC)[NH]2" | 21 | "79446391EAEAB890" |
"CD828022E1A07E04_F32322007E04A36B_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2(C)CCNCC2" | 21 | "79446391EAEAB890" |
"04A2F49F52E29421_3A1E21A20847A759_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=NC=C2)Cl" | 21 | "79446391EAEAB890" |
"DD7D4477F91036D7_F4C9D0F84227D570_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCCC2=CSC=C2" | 21 | "79446391EAEAB890" |
"2FDEED0531EA0076_A3629B21882E628A_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C=C2)S" | 21 | "79446391EAEAB890" |
"7A40DF216F3B818A_CE95893C64A04E2F_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C)N=CN=C2" | 21 | "79446391EAEAB890" |
"01E5E5E2E69B0F26_7AEAFB0A6BDC3139_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCC2CCCCO2" | 21 | "79446391EAEAB890" |
"BFD892582031BD4F_79EA25915D68C715_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCNCC2" | 21 | "79446391EAEAB890" |
"1C5D3D9143DC5A8E_296C18074E0FCCCB_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=CSC(=N2)CN" | 21 | "79446391EAEAB890" |
"C665DEEF71DA6D02_1FCC3E29054D1C5C_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C)C=CC=N2" | 21 | "79446391EAEAB890" |
"011BC7479B133B3F_2F4EE89068F64994_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=C[N](=CC=C2)=O" | 21 | "79446391EAEAB890" |
"9C0D2C3A9E422758_B6FDC9DD9BCA0E83_6031_DP" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=NOC(=C2)CO" | 21 | "79446391EAEAB890" |
"523564E826DCBDAA_989B8B44AE456D5A_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2(C)CCOCC2" | 21 | "79446391EAEAB890" |
"8F48D9BFBB7FC92B_6C23B3DFE32601D0_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2CC2(C(C)C)C" | 21 | "79446391EAEAB890" |
"8E5BDCCBB911DBE1_07BAC1533184B7FE_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CN=C[N]2C" | 21 | "79446391EAEAB890" |
"CEA9A6B3F7E893FE_7E6AC1A605CFC1FE_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC(N)C2=CSC=C2" | 21 | "79446391EAEAB890" |
"F3663241F141106A_20BECB95513D49FA_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2(CN)CCCC2" | 21 | "79446391EAEAB890" |
"FD299F8837709ECA_262CBBFB6C28870A_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCC2=NN=C[N]2C" | 21 | "79446391EAEAB890" |
"1C5D3D9143DC5A8E_F9B6DB2EBD72457A_6031_DP" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=CSC(=N2)CN" | 21 | "79446391EAEAB890" |
"A1A0880C6CE8F407_05398805696A17D1_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OC2=COC(=CC2=O)C" | 21 | "79446391EAEAB890" |
"A5A5009426B6835D_3BFE6996347391E1_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC[N]2C=CN=C2C" | 21 | "79446391EAEAB890" |
"536A50BEA68DCF97_F4B0014BC6DCF506_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2NCC(C2)(F)F" | 21 | "79446391EAEAB890" |
"0E4E6097AB7D6A35_EAE910E635AF572A_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=NC=C2)Cl" | 21 | "79446391EAEAB890" |
"BB2BBA3563FC0A72_FAC124BCBB97EE1A_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCCNC2" | 21 | "79446391EAEAB890" |
"FD87DC4B9C25382D_7F43BAC10EA0E9A8_6031_DP" | "CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2CC[C@H](N)CC2" | 21 | "79446391EAEAB890" |
"BA4405D46C9C2960_816BDBD19EE29A5D_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCC2CCCC2N" | 21 | "79446391EAEAB890" |
"7EA83AD5D330D005_DEEEA001F653F2A2_6031_DP" | "CC(C)N1N=C(CCC1=O)C(=O)OCCC2OCCNC2" | 21 | "79446391EAEAB890" |
"A8AED6EC758FC8F6_9ACF6F9434846AFC_6031_DP" | "CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2CC[C@H](N)CC2" | 21 | "79446391EAEAB890" |
"AF70CAFBD7F52D47_B5795847AA7780EE_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC=C(C=C2)Cl" | 21 | "79446391EAEAB890" |
"99CD626BA8E50468_5EA1FBA6198CB30A_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCNCCCOC" | 21 | "79446391EAEAB890" |
"D2BBDFCB75081847_CB9FD55C473AF0F2_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC(C(OC)=O)(C)C" | 21 | "79446391EAEAB890" |
"682510106F65B9F2_0EEE7558673AEEA8_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=NC=C2)N" | 21 | "79446391EAEAB890" |
"1ADE04B698571FCF_380F11C8823D1462_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2CNCC(C)O2" | 21 | "79446391EAEAB890" |
"B6EB31B24E224E8E_878E5BDC447F8809_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2(C)CCCCN2" | 21 | "79446391EAEAB890" |
"2D2CBB1D9CFF2740_7CE4013265A7E040_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OC2=C(OC(C)C2=O)C" | 21 | "79446391EAEAB890" |
"777FEB8FABAA08A7_175377A10726594D_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2CCC(C)(C)O2" | 21 | "79446391EAEAB890" |
"B4DA9C8302B1B113_7FB25CA800489001_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2(CC)CCCN2" | 21 | "79446391EAEAB890" |
"54BAB526A68F12EC_5431310B37B40348_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC(COC(C)=O)N" | 21 | "79446391EAEAB890" |
"EF45A78EFE0BAB8B_14308FB8EB169B62_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCCOCCOC" | 21 | "79446391EAEAB890" |
"878FB28D29F3A001_CDB81B688289613B_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2(OC)CCCC2" | 21 | "79446391EAEAB890" |
"E51553DAF76D9DBB_264A0737BFAE8089_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCCNC2CCC2" | 21 | "79446391EAEAB890" |
"D05122E960C96A31_374681EA6FA3A450_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(SC)S2" | 21 | "79446391EAEAB890" |
"AD47C8F544AEA741_1E2A605F75007C7F_6031_DP" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2(N)CCNCC2" | 21 | "79446391EAEAB890" |
"378F7D7DB04EEC5A_B9D12C0C5F8B5EF5_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N=CC=C2)Br" | 21 | "79446391EAEAB890" |
"AFBF88B7AC38ECEA_C3BEF776B797C725_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCC2(N)CCOC2" | 21 | "79446391EAEAB890" |
"C209BAC0C64F7C18_96147C951215ADFC_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC(N)C2CCCO2" | 21 | "79446391EAEAB890" |
"76C0973537F6E4DB_66E1D01E2D27E7B7_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N=C(S2)Cl)Cl" | 21 | "79446391EAEAB890" |
"4A5A9C02E9989460_8DB05312E7844065_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCCOCC(F)F" | 21 | "79446391EAEAB890" |
"124DDEB6B3F4D20E_4CED5505F35921FF_6031_DP" | "CC(C)N1N=C(CCC1=O)C(=O)OCC(CC(C)C)CN" | 21 | "79446391EAEAB890" |
"D6AE6D4A886FB6E0_F56B3FD429A182C2_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC(C2CC2)C3CC3" | 21 | "79446391EAEAB890" |
"811FAA0E8962AADC_FE23BFFEAF616508_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2([S](C)(=O)=O)CC2" | 21 | "79446391EAEAB890" |
"D7887A8121C66310_65E32D573F66DB8F_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=CC(=C2)N" | 21 | "79446391EAEAB890" |
"37F4B30F09A54DF1_EA3A6A8A91D6DA9E_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=C(N)C=C2" | 21 | "79446391EAEAB890" |
"0D987CBD607C2ABF_C4ABA61949B4450F_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCOCCNCC" | 21 | "79446391EAEAB890" |
"AB367C8D434E93BE_452D47BDB6338ECB_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCCC2=CSC=N2" | 21 | "79446391EAEAB890" |
"CAAC3E81CE2C8E79_77E64B6CF069EA57_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC(CN)C2CCC2" | 21 | "79446391EAEAB890" |
"0FE2C3D5DC814027_738FB6520DA3156C_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CSC=C2Br" | 21 | "79446391EAEAB890" |
"44366C1E3EF061D7_5B121EEEE09DE341_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2(N(C)C)CCC2" | 21 | "79446391EAEAB890" |
"A71636E959DE7A72_94A80DEBE7750AC6_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C=C2)I" | 21 | "79446391EAEAB890" |
"5D1A192C11DBB732_FD57054A36B7F6E3_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC(C(C)C)C(C)C" | 21 | "79446391EAEAB890" |
"5CFBD0509B3602A7_F99540A880C550DE_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2(CN(C)C)CC2" | 21 | "79446391EAEAB890" |
"200DC0F9E482D1A4_127DB16CEB261EF9_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC=N[N]2CC" | 21 | "79446391EAEAB890" |
"B9019F5DC2785F34_83DD221D35273B49_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2(CNCCC2)F" | 21 | "79446391EAEAB890" |
"888021FA410FCC83_D53CC2194F7B752B_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2N(C)C(OC2)=O" | 21 | "79446391EAEAB890" |
"F8BA95145BDDC667_9D35AFA1271B0CD0_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCC2(OC)CCC2" | 21 | "79446391EAEAB890" |
"BBDF4ED29A2AD990_2E7C0C1ADAA96F95_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCC2(N)CCCC2" | 21 | "79446391EAEAB890" |
"5D7AB851951ABD3A_03348E946316C9A7_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC=NC(=C2)Cl" | 21 | "79446391EAEAB890" |
"3EFB756AF8B01091_32B2AACD85C6C61F_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCOC(C)(C)CN" | 21 | "79446391EAEAB890" |
"EECC779553D9DDC0_42DE7D0797E7187A_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC3(C)CC2CC2C3" | 21 | "79446391EAEAB890" |
"32D38886C18125A4_793392310387683C_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=N[N](C)C=C2Br" | 21 | "79446391EAEAB890" |
"5DE54E0B88EBC030_672A7B89BE15D08A_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N=N[N]2C)Br" | 21 | "79446391EAEAB890" |
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