product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"20403F941495E643_4005D23F22EFCACB_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCCSC(F)(F)F" | 21 | "6269CE3201B8511C" |
"59B3C0CD41E4401F_A680FED4012B0FDC_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OC2=C(C)OC=CC2=S" | 21 | "6269CE3201B8511C" |
"3633D4E66EBE3E11_5D273B45693F638E_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2(CN)CCOC2" | 21 | "6269CE3201B8511C" |
"F03B280F762F859F_69F7CBF06591CFD7_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=C(N=C(C)O2)C" | 21 | "6269CE3201B8511C" |
"6F281E7CA0BFB2E4_48BA46A7BA2CD96F_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=C(N=CC=C2)Cl" | 21 | "6269CE3201B8511C" |
"05A5CCF53824214D_0B0E9AEC17387B16_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2CNCC(C)C2" | 21 | "6269CE3201B8511C" |
"82A981C6E64468CB_53008296DEA9A5AC_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=NC=C(C=C2)F" | 21 | "6269CE3201B8511C" |
"9A165733DF34710F_7F89F115D6730354_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC(C(CCC)C)N" | 21 | "6269CE3201B8511C" |
"91355D3E478825AB_E67E54BEC0434AA6_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=C(C)[N](N=C2)C" | 21 | "6269CE3201B8511C" |
"E1D6612226984212_F2F2845A98DC5F4B_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2(CC(C)C)CC2" | 21 | "6269CE3201B8511C" |
"3977E74C893F13CD_9C540459AE1DC118_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC(CCCC)(C)N" | 21 | "6269CE3201B8511C" |
"A28BED43A819023A_F08F6682371F5697_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC(C)(C)CC(=N)N" | 21 | "6269CE3201B8511C" |
"379A2A9E12E8CC5B_A1C61D7CB1DCB059_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC[C@@H]2C[C@H](N)CC2" | 21 | "6269CE3201B8511C" |
"7F3583BB94B031B5_30DD15AFDA886A61_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OC[C@H]2NC[C@H](C)CC2" | 21 | "6269CE3201B8511C" |
"992F4FA332928955_6F349FCF834D0D8D_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2CCCC(=O)C2" | 21 | "6269CE3201B8511C" |
"DA922E640FAC89CF_846F88D51F6F9CF5_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCC2CCC(C)O2" | 21 | "6269CE3201B8511C" |
"433B607B83786146_92AD8294995DC818_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=CCSC2(C)C" | 21 | "6269CE3201B8511C" |
"08AC1CE335A1FC71_229F6C952300AAD2_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2(F)CCCOC2" | 21 | "6269CE3201B8511C" |
"352919C9978A9F1C_1D3BCCB129615656_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2CCC(C)(C)N2" | 21 | "6269CE3201B8511C" |
"72797B587CBB9160_038B492682582339_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC3CCC2(CC2)C3" | 21 | "6269CE3201B8511C" |
"D62F2EE7409A295C_BAEAFEA00D7EDB53_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCCCOCC#C" | 21 | "6269CE3201B8511C" |
"D3399670E2E3026B_2A01C949154BE038_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCOCCC2CC2" | 21 | "6269CE3201B8511C" |
"CF4B25F2B92D634A_27CD57020DAB0555_6031_UN" | "COC(=O)NCCC(=O)OCC1=C(C2=C(S1)C=CC=C2)Cl" | 21 | "E07D3189366F383E" |
"BB2F4C3F4D8A5F6A_598C73B5F1E965B2_6031_UN" | "COC(=O)NCCC(=O)OCC1=C(N(C)C)C=C(C=C1)Br" | 21 | "E07D3189366F383E" |
"32627EE8B44ACC81_CA540187DF2CAC64_6031_UN" | "COC(=O)NCCC(=O)OCC1=C(C)N=C2[N]1C=C(C)S2" | 21 | "E07D3189366F383E" |
"207B1DBE3C342DC8_80C143557111ED12_6031_UN" | "COC(=O)NCCC(=O)OCCC2=NC1=C(C=CC=C1)S2" | 21 | "E07D3189366F383E" |
"D4ACD71A553E4E35_63CB5CE9C810ED0D_6031_UN" | "COC(=O)NCCC(=O)OCC1=C(C=CC=C1)SC(F)F" | 21 | "E07D3189366F383E" |
"5AEA07DE89AF0A00_76587622B2F94821_6031_UN" | "COC(=O)NCCC(=O)OCCC1=C[NH]C2=C1C=CC=C2" | 21 | "E07D3189366F383E" |
"AAAEE4D669AAE65C_E420197367A2BB42_6031_UN" | "COC(=O)NCCC(=O)OCC2=C(C=C1OCOC1=C2)Cl" | 21 | "E07D3189366F383E" |
"A3C0F69728768CB9_A0612B72D0D2AA30_6031_UN" | "COC(=O)NCCC(=O)OCC2=CC1=C(C=C(C=C1)Br)[NH]2" | 21 | "E07D3189366F383E" |
"C42394012024AD8B_C0E4964863108004_6031_UN" | "COC(=O)NCCC(=O)OCC1=CC(=C(O1)C)C(OC)=O" | 21 | "E07D3189366F383E" |
"BA9C923289BAE6F1_666336893DA31B51_6031_UN" | "COC(=O)NCCC(=O)OCC1=CC(=C(C=C1)Cl)[N](=O)=O" | 21 | "E07D3189366F383E" |
"0DA80AF57BC45043_5ED8438D422312EB_6031_UN" | "COC(=O)NCCC(=O)OCCNC1=C(C=CC=N1)C#N" | 21 | "E07D3189366F383E" |
"ECC9C05F1247E06A_D84CC0F4ACDFD30C_6031_UN" | "COC(=O)NCCC(=O)OCC2=C1OCCOC1=CC=C2" | 21 | "E07D3189366F383E" |
"700457A27059E85F_5A1A0026E6929B55_6031_UN" | "COC(=O)NCCC(=O)OCC1=CC2=C(C=C1)OCCO2" | 21 | "E07D3189366F383E" |
"9F6C6B341272BBA4_70189DEF0CADE540_6031_UN" | "COC(=O)NCCC(=O)OCC2=CC(=C1OCOC1=C2)Cl" | 21 | "E07D3189366F383E" |
"E46C4CE66B18F955_85D7AB1D7458E1F5_6031_UN" | "COC(=O)NCCC(=O)OCC1=C(Cl)N=C2C=CC=C[N]12" | 21 | "E07D3189366F383E" |
"6A9F97B7C394FD65_B380C19CC5ACF9C0_6031_UN" | "COC(=O)NCCC(=O)OCCNC1=CN=C(OC)C=C1" | 21 | "E07D3189366F383E" |
"D7C6DDDCE2110A18_89384EC1C7E505DE_6031_UN" | "COC(=O)NCCC(=O)OCC2=CC1=C([N](C)N=N1)C=C2" | 21 | "E07D3189366F383E" |
"BD73AF8B317494EA_6793F54DD1BDEBAF_6031_UN" | "COC(=O)NCCC(=O)OCC2=CC(=O)N1C=CSC1=N2" | 21 | "E07D3189366F383E" |
"455A3B55C498F4D6_FC99EFC0A42CBB4E_6031_UN" | "COC(=O)NCCC(=O)OCC23CC1CC(CC(C1)C2)C3" | 21 | "E07D3189366F383E" |
"E87D6C3A64CD2709_46F4A9E1E2338BD3_6031_UN" | "COC(=O)NCCC(=O)OCC1CCC(CCCC)CC1" | 21 | "E07D3189366F383E" |
"CCE47712E2A1A329_9E4EBA0B77F41751_6031_UN" | "COC(=O)NCCC(=O)OCC1=C[NH]C2=C1C=C(C=C2)Br" | 21 | "E07D3189366F383E" |
"90A2F77988E2E69D_5E5137DC8724AB1D_6031_UN" | "COC(=O)NCCC(=O)OCC2=NC1=C(C=CC(=C1)C)[NH]2" | 21 | "E07D3189366F383E" |
"DA68B74179545A88_1D69AD82613111B6_6031_UN" | "COC(=O)NCCC(=O)OCCCNCCCCCCC" | 21 | "E07D3189366F383E" |
"1A14378C17EBE0A5_78A05DFD83290159_6031_UN" | "COC(=O)NCCC(=O)OCC1=NC2=C([N]1C)C=CC=C2" | 21 | "E07D3189366F383E" |
"B0280383C03F9BD2_6C12E3278587EAA0_6031_UN" | "COC(=O)NCCC(=O)OCC1=CC=C(OC(C)C)C=C1" | 21 | "E07D3189366F383E" |
"026F1E1070C5FE19_6D6F089971505DAC_6031_UN" | "COC(=O)NCCC(=O)OCCN(C)C1=CN=C(C=C1)N" | 21 | "E07D3189366F383E" |
"2A590A511D0DE0E7_F2E3E57908F83917_6031_UN" | "COC(=O)NCCC(=O)OCC1=C(CN(C)C)C=CC=C1" | 21 | "E07D3189366F383E" |
"767735938E08384E_8A87912EF1AD1981_6031_UN" | "COC(=O)NCCC(=O)OCC1(N)CCC2=C1C=CC=C2" | 21 | "E07D3189366F383E" |
"AEEB5C05110B56B2_BFA43DFD1ED36C1D_6031_UN" | "COC(=O)NCCC(=O)OCCOC1=C(N)C=CC(=C1)F" | 21 | "E07D3189366F383E" |
"4FE6779691B90466_44FF76F17B706D17_6031_UN" | "COC(=O)NCCC(=O)OCCNCC1=C(C=CC=C1)Br" | 21 | "E07D3189366F383E" |
"55CA0EA410D9649D_C6286321D402D35B_6031_UN" | "COC(=O)NCCC(=O)OCCCOC1=C(C=CC=C1)Cl" | 21 | "E07D3189366F383E" |
"6DAB1A063C610A3F_336B8D19F3B46A5D_6031_UN" | "COC(=O)NCCC(=O)OCC1=CC=C(OCCC)C=C1" | 21 | "E07D3189366F383E" |
"C709E096A37FD572_6F7010DBFD3F014A_6031_UN" | "COC(=O)NCCC(=O)OCC(N)C1=C(C=CC(=C1)F)F" | 21 | "E07D3189366F383E" |
"D2CF87BD31C2E787_06F8C26A73172A83_6031_UN" | "COC(=O)NCCC(=O)OCC1=C[NH]C2=CC=CC(=C12)C" | 21 | "E07D3189366F383E" |
"CFB0859F883F0CFB_E1D5DEE688182037_6031_UN" | "COC(=O)NCCC(=O)OCCOC1=CC=C(CN)C=C1" | 21 | "E07D3189366F383E" |
"26768CCF4AF22BAA_30CEB622FA09B3AF_6031_UN" | "COC(=O)NCCC(=O)OCC1=NC=C[N]1CC(F)(F)F" | 21 | "E07D3189366F383E" |
"BF6BD293267065AB_4F9267876FE6B1A5_6031_UN" | "COC(=O)NCCC(=O)OCC1=CC=CC(=C1)C(OC)=O" | 21 | "E07D3189366F383E" |
"F5F4639C3692381B_C285DECB14EF5E44_6031_UN" | "COC(=O)NCCC(=O)OCC1=CC(=C(N(C)C)C=C1)F" | 21 | "E07D3189366F383E" |
"D5CC618989A1B262_093BEF14A9C01AF4_6031_UN" | "COC(=O)NCCC(=O)OCC(CC)NC1=CC=CC=C1" | 21 | "E07D3189366F383E" |
"93AC41F8D4D82CCD_987A236B220DD488_6031_UN" | "COC(=O)NCCC(=O)OCCOC1=C(C)C=CC=C1C" | 21 | "E07D3189366F383E" |
"9F505FD5DAD8EBDC_5DB90E8DB1C0BF67_6031_UN" | "COC(=O)NCCC(=O)OCCCN(C)C1=CC=CC=C1" | 21 | "E07D3189366F383E" |
"558D3FC2DD4586A0_3E4BDBCEE1EB8491_6031_UN" | "COC(=O)NCCC(=O)OCC1=C(N(C)C)C=CC=C1Cl" | 21 | "E07D3189366F383E" |
"11EF99683FA2EEA0_09F540E6AE30A7A9_6031_UN" | "COC(=O)NCCC(=O)OCC(CC)(N)C1=CC=CC=C1" | 21 | "E07D3189366F383E" |
"A8313774B75FC894_F230B44AF7C1DAAC_6031_UN" | "COC(=O)NCCC(=O)OCCCSC1=CC=C(N)C=C1" | 21 | "E07D3189366F383E" |
"1E7A45F650D8BA0B_205C840B9C3B38C6_6031_UN" | "COC(=O)NCCC(=O)OCC1=NC(=NO1)C2=CC=CO2" | 21 | "E07D3189366F383E" |
"97E244EB73F5F4B5_034D11AC83E202E9_6031_UN" | "COC(=O)NCCC(=O)OCC1CCCN1CCCCN" | 21 | "E07D3189366F383E" |
"009A165BA33BC749_2DC4C3D972E0684B_6031_UN" | "COC(=O)NCCC(=O)OCCOCCNCCN(C)C" | 21 | "E07D3189366F383E" |
"7B409872FCD551CD_FC793FE6CD525B91_6031_UN" | "COC(=O)NCCC(=O)OCCN[C@H](C)C1=CC=CC=C1" | 21 | "E07D3189366F383E" |
"56CBA54847DD686D_F10A9BB5BC3D7494_6031_UN" | "COC(=O)NCCC(=O)OCCNCCOCC(F)(F)F" | 21 | "E07D3189366F383E" |
"6F94BFC3F8F4CDCF_A0CFC209E8074516_6031_UN" | "COC(=O)NCCC(=O)OCCCCOC1=CC=CC=C1" | 21 | "E07D3189366F383E" |
"1D14C08393FBACFE_5A9ECCDF1D831E28_6031_UN" | "COC(=O)NCCC(=O)OCCOC1=C(C=CC(=C1)Cl)Cl" | 21 | "E07D3189366F383E" |
"483E63ECA65F4F8C_728FD8E1CA38AFD5_6031_UN" | "COC(=O)NCCC(=O)OCCCOC1=NC(=CN=C1)Cl" | 21 | "E07D3189366F383E" |
"9D80ED4094FCFE5E_7F823B80E24CF29C_6031_UN" | "COC(=O)NCCC(=O)OCC1=NC=C(C(OC)=O)C=C1" | 21 | "E07D3189366F383E" |
"DCC0664D7275E66E_24453390A097C761_6031_UN" | "COC(=O)NCCC(=O)OCCCOC1=C(C=CC=C1)Br" | 21 | "E07D3189366F383E" |
"762454A4DD07DF60_16E1105F3062B0AC_6031_UN" | "COC(=O)NCCC(=O)OCCC(NC)C1=CC=CC=C1" | 21 | "E07D3189366F383E" |
"DDD98465681A59CD_CB158C61A7D57EC9_6031_UN" | "COC(=O)NCCC(=O)OCCOC1=CC=C(C=C1)C#N" | 21 | "E07D3189366F383E" |
"1F311AD866AF3FA1_61CA04D33EB29E03_6031_UN" | "COC(=O)NCCC(=O)OCC2=NC1=C(C=C(C=N1)Br)[NH]2" | 21 | "E07D3189366F383E" |
"1AFD93937BDAB3DE_EBEE9E06DD33F41F_6031_UN" | "COC(=O)NCCC(=O)OCC(C(C)C1=CC=CC=C1)N" | 21 | "E07D3189366F383E" |
"E9D9329837E8B8E5_FA5AC9F8C48F109D_6031_UN" | "COC(=O)NCCC(=O)OCC#CC1=CC=CC(=C1)OC" | 21 | "E07D3189366F383E" |
"594434427B9775EF_3A369A9356A5C29C_6031_UN" | "COC(=O)NCCC(=O)OCC1CCN(C1)C2CCCC2" | 21 | "E07D3189366F383E" |
"8C7189E98CAB1B0F_F571B1FF5D47AA3E_6031_UN" | "COC(=O)NCCC(=O)OCC2=C1C=CC=C[N]1C(=N2)C" | 21 | "E07D3189366F383E" |
"A45E9AC4E71921BF_6ADAE3DACC2AC21C_6031_UN" | "COC(=O)NCCC(=O)OCC[N]1N=CC2=C1C=CC=C2" | 21 | "E07D3189366F383E" |
"CC86ECB6D72C2287_4F06474189AB9A98_6031_UN" | "COC(=O)NCCC(=O)OCC(C1=C(OC)C=CC=C1)N" | 21 | "E07D3189366F383E" |
"342FFB3C9624DBDC_6B273BE795C72EE3_6031_UN" | "COC(=O)NCCC(=O)OCCOCC[N]1N=C(N)C=C1" | 21 | "E07D3189366F383E" |
"163E6CF8D4B4477A_214F53E980EDCCF4_6031_UN" | "COC(=O)NCCC(=O)OCC(N)C1=C(C=CC=C1F)F" | 21 | "E07D3189366F383E" |
"3326A4F273C6A361_82CD2C76C42A1041_6031_UN" | "COC(=O)NCCC(=O)OCC1=C(C)C2=C(O1)C=CC=C2" | 21 | "E07D3189366F383E" |
"E042402312A00CF2_71C650959AF6EA6A_6031_UN" | "COC(=O)NCCC(=O)OC[C@@H](C)NCC1=CC=CC=C1" | 21 | "E07D3189366F383E" |
"611511432E5DC86C_7383C238C6897E99_6031_UN" | "COC(=O)NCCC(=O)OCC1(CC(CC(C)C1)(C)C)N" | 21 | "E07D3189366F383E" |
"514C8B815A2C870D_FF54FC6B3BC59104_6031_UN" | "COC(=O)NCCC(=O)OCCCC1=CC=CC(=C1)OC" | 21 | "E07D3189366F383E" |
"A1A80B1D879C7CF0_80B485F6A01F6FD0_6031_UN" | "COC(=O)NCCC(=O)OCC(C)COC1=CC=CC=C1" | 21 | "E07D3189366F383E" |
"E6BA6FCA0224FD00_5C5B1A3DA6BD9542_6031_UN" | "COC(=O)NCCC(=O)OCCN1CC2=C(C1)C=CC=C2" | 21 | "E07D3189366F383E" |
"1523A658789055C2_6426636DFB97A167_6031_DP" | "COC(=O)NCCC(=O)OCC1CCCN1C(C)C(=O)O" | 21 | "E07D3189366F383E" |
"6EB8551518F058A3_ABEDD3C527FDA158_6031_UN" | "COC(=O)NCCC(=O)OCC(CC1=CC=CC=C1)C#N" | 21 | "E07D3189366F383E" |
"F2674C95D0058353_ACD79C8A3F5F5FB3_6031_UN" | "COC(=O)NCCC(=O)OCCCNCC1=CC=NC=C1" | 21 | "E07D3189366F383E" |
"9E371A52EF9A95A9_474ED0F2411DB5CB_6031_UN" | "COC(=O)NCCC(=O)OCC1=C(OC)C=CC=C1OC" | 21 | "E07D3189366F383E" |
"D7DD37504ACC6AAA_418A3133C7ADD2EA_6031_UN" | "COC(=O)NCCC(=O)OCC1=CC=CC(=C1)CN(C)C" | 21 | "E07D3189366F383E" |
"2CCBE3E3787F2AEF_1796B3CE173E0A68_6031_UN" | "COC(=O)NCCC(=O)OCC2=C[N]1C=CN=C1C(=C2)Cl" | 21 | "E07D3189366F383E" |
"2C479EA060E31FCB_C8BB60D720CD3320_6031_UN" | "COC(=O)NCCC(=O)OCC1=CSC(=N1)C(OCC)=O" | 21 | "E07D3189366F383E" |
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