product_name stringlengths 43 43 | product_smiles stringlengths 20 68 | heavy_atoms int64 17 17 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"15E50A0CE7EC1D84_6680D60A6B440560_6038_UN" | "CC1(C)CCC(F)C1OC(=O)C[N]2N=CN=C2" | 17 | "C3E51F41E2ADBD9A" |
"5829335028C8C323_12880DD6BC5116F6_6038_UN" | "CC1(C)CCC(F)C1OC(=O)C2CCOCC2" | 17 | "C3E51F41E2ADBD9A" |
"70E26728C5F3F4F4_9C456FD275461846_6038_DP" | "CC1(C)CCC(F)C1OC([C@@H]3[C@H]2C[C@H]2CN3)=O" | 17 | "C3E51F41E2ADBD9A" |
"EB3EB3427FA3985C_8A49CC44DBA42681_6038_UN" | "CC1(C)CCC(F)C1OC(=O)C2CSCCS2" | 17 | "C3E51F41E2ADBD9A" |
"627EA5AC6A591299_EF1C65FC850F5B54_6038_UN" | "CC1(C)CCC(F)C1OC(=O)C2=COCCO2" | 17 | "C3E51F41E2ADBD9A" |
"C82329690F44EFA5_ADE99D72789550D2_6038_UN" | "CC1(C)CCC(F)C1OC(C[S](NC)(=O)=O)=O" | 17 | "C3E51F41E2ADBD9A" |
"55B674AFA6413F5D_4647A080D1C85B25_6038_UN" | "CC1(C)CCC(F)C1OC(C2=C(C)C=CS2)=O" | 17 | "C3E51F41E2ADBD9A" |
"FE6C9B04C48F210A_B2F9BFB51FC0586D_6038_UN" | "CC1(C)CCC(F)C1OC(=O)CC2=CSC=C2" | 17 | "C3E51F41E2ADBD9A" |
"66A47CC49DA6A2A5_7B57168B90D3D2D4_6038_UN" | "CC1(C)CCC(F)C1OC(C2=N[NH]C(=C2)C)=O" | 17 | "C3E51F41E2ADBD9A" |
"43B083627929A2B5_1376F0887D707AA9_6038_DP" | "CC1(C)CCC(F)C1OC(C2CCCNC2)=O" | 17 | "C3E51F41E2ADBD9A" |
"FBED0B786CE27E66_4AF5AFE640654343_6038_UN" | "CC1(C)CCC(F)C1OC(C2=C(C)C=CO2)=O" | 17 | "C3E51F41E2ADBD9A" |
"93A31585DEAB3EA1_85D5DBE978C6220A_6038_UN" | "CC1(C)CCC(F)C1OC(C2=C(C)N=NS2)=O" | 17 | "C3E51F41E2ADBD9A" |
"A0C8804E029477AD_3B3A0F80F30D3EB7_6038_UN" | "CC1(C)CCC(F)C1OC(CCCN(C)C)=O" | 17 | "C3E51F41E2ADBD9A" |
"7F1BC8D0BBEACDC0_6F47AED732546180_6038_UN" | "CC1(C)CCC(F)C1OC(CSC(C)(C)C)=O" | 17 | "C3E51F41E2ADBD9A" |
"979AFBF4514C512E_B73E67B0CE46FB9B_6038_UN" | "CC1(C)CCC(F)C1OC(C2(C(N)=O)CC2)=O" | 17 | "C3E51F41E2ADBD9A" |
"113FB87A5BC04DD0_3B78A98706133141_6038_UN" | "CC1(C)CCC(F)C1OC(CC(OCC)=O)=O" | 17 | "C3E51F41E2ADBD9A" |
"719128AFF64A4FDD_AAA32C7F518F56CF_6038_UN" | "CC1(C)CCC(F)C1OC(CCC(OC)=O)=O" | 17 | "C3E51F41E2ADBD9A" |
"FFF56729731AF7EF_9FFC8833CAE7CDCB_6038_UN" | "CC1(C)CCC(F)C1OC(=O)CC2=NN=N[NH]2" | 17 | "C3E51F41E2ADBD9A" |
"BBD31B18EB0435FD_7FFC1B4B18CF8FAE_6038_UN" | "CC1(C)CCC(F)C1OC(=O)CC2CCC=C2" | 17 | "C3E51F41E2ADBD9A" |
"AA3EEEC6555412B3_331FA9480B07B44C_6038_UN" | "CC1(C)CCC(F)C1OC(CSCC(N)=O)=O" | 17 | "C3E51F41E2ADBD9A" |
"A3F18CC406243E5D_4759B181647974BB_6038_UN" | "CC1(C)CCC(F)C1OC(CN(C)C(=O)C)=O" | 17 | "C3E51F41E2ADBD9A" |
"3B9DE42F5EE70B80_AB4D7A452252EBC6_6038_UN" | "CC1(C)CCC(F)C1OC(=O)CC2CCOC2" | 17 | "C3E51F41E2ADBD9A" |
"3D20B2EB4E9E6448_F11C4238DEB7FA2B_6038_UN" | "CC1(C)CCC(F)C1OC(C(C)[S](=O)(=O)C)=O" | 17 | "C3E51F41E2ADBD9A" |
"BFF60FD4AC80D749_A970CECB666B4ED8_6038_UN" | "CC1(C)CCC(F)C1OC(C(C)C(C)(C)C)=O" | 17 | "C3E51F41E2ADBD9A" |
"D2CACAF7C7636EE6_2497797D6574AB2C_6038_UN" | "CC1(C)CCC(F)C1OC(CC[S](C)(=O)=O)=O" | 17 | "C3E51F41E2ADBD9A" |
"4CE051F23E3616DE_B7F8566D1003706E_6038_UN" | "CC1(C)CCC(F)C1OC(=O)CC2CCCO2" | 17 | "C3E51F41E2ADBD9A" |
"8EB634CDC1D87191_183E2AF4842237FD_6038_UN" | "CC1(C)CCC(F)C1OC(C2=CSC(=N2)C)=O" | 17 | "C3E51F41E2ADBD9A" |
"B7C431DB99960FE8_6B1EA05B6E6E9AB4_6038_UN" | "CC1(C)CCC(F)C1OC(CSCCOC)=O" | 17 | "C3E51F41E2ADBD9A" |
"38DC99271FA4DDF2_122BCD1E7AC22CF8_6038_UN" | "CC1(C)CCC(F)C1OC(C2(C)CCCC2)=O" | 17 | "C3E51F41E2ADBD9A" |
"B4279AB90CDAB98E_D7E12E0F1345D8D0_6038_UN" | "CC1(C)CCC(F)C1OC(=O)C2=CN=NC=C2" | 17 | "C3E51F41E2ADBD9A" |
"5E657903E421731B_2929182470030B1F_6038_UN" | "CC1(C)CCC(F)C1OC(CN[S](C)(=O)=O)=O" | 17 | "C3E51F41E2ADBD9A" |
"ED5C8DE7E6AE8042_92B1F683F663BA01_6038_DP" | "CC1(C)CCC(F)C1OC(C2CCNCC2)=O" | 17 | "C3E51F41E2ADBD9A" |
"5071C9A5C1F565B4_6776DE15984A2558_6038_UN" | "CC1(C)CCC(F)C1OC(C2=C[N](C)N=C2)=O" | 17 | "C3E51F41E2ADBD9A" |
"FF2000FA92D30CB5_D905B9A2B0E4FEE7_6038_UN" | "CC1(C)CCC(F)C1OC(=O)COCC2CC2" | 17 | "C3E51F41E2ADBD9A" |
"FE2A20895492FC20_2295EF66AA98F32C_6038_UN" | "CC1(C)CCC(F)C1OC(C2=CC=N[N]2C)=O" | 17 | "C3E51F41E2ADBD9A" |
"67E739AD3DA6A7F2_886DB8D28E0B8341_6038_UN" | "CC1(C)CCC(F)C1OC(=O)C2=NC(=O)NN2" | 17 | "C3E51F41E2ADBD9A" |
"7F0F326E1DB56B2E_1D5775FC41C03E6E_6038_UN" | "CC1(C)CCC(F)C1OC(CN(C)C(=O)N)=O" | 17 | "C3E51F41E2ADBD9A" |
"DEDA3C72186DCBAF_6D1D1A9DF7C7A266_6038_UN" | "CC1(C)CCC(F)C1OC(CCCOCC)=O" | 17 | "C3E51F41E2ADBD9A" |
"7EC6DD81BDA2A2F6_5AE7CE7B22C04966_6038_UN" | "CC1(C)CCC(F)C1OC(CCOC(C)C)=O" | 17 | "C3E51F41E2ADBD9A" |
"A9FE5B88AEF04D37_0B269D650739C260_6038_UN" | "CC1(C)CCC(F)C1OC(C2CN(C)CC2)=O" | 17 | "C3E51F41E2ADBD9A" |
"47B2EF5A93B6CBE7_21FAF0E8B501090F_6038_UN" | "CC1(C)CCC(F)C1OC(=O)C2COCCO2" | 17 | "C3E51F41E2ADBD9A" |
"81570E6B456129D7_6B7416F2B522C7FC_6038_UN" | "CC1(C)CCC(F)C1OC(C=C(C)C2CC2)=O" | 17 | "C3E51F41E2ADBD9A" |
"3048677BFC6AF4FC_1545B2678C035B92_6038_UN" | "CC1(C)CCC(F)C1OC(=O)C=C2CCCC2" | 17 | "C3E51F41E2ADBD9A" |
"0B8B62250181382C_477258775B437402_6038_DP" | "CC1(C)CCC(F)C1OC(CCNC(C)C)=O" | 17 | "C3E51F41E2ADBD9A" |
"DB8252D636C5A0FC_D3882533BCBAA3F6_6038_UN" | "CC1(C)CCC(F)C1OC(CN(C)C2CC2)=O" | 17 | "C3E51F41E2ADBD9A" |
"CEAFE5A3051D9D0F_AA4ECEEE0030B494_6038_UN" | "CC1(C)CCC(F)C1OC(C2CC2OCC)=O" | 17 | "C3E51F41E2ADBD9A" |
"C40613E8C1AB810D_694FE75BA660C92B_6038_UN" | "CC1(C)CCC(F)C1OC(=O)CN2CCCC2" | 17 | "C3E51F41E2ADBD9A" |
"D03356B26030E871_1B6C46AC77EDEA42_6038_UN" | "CC1(C)CCC(F)C1OC(=O)C2CCCOC2" | 17 | "C3E51F41E2ADBD9A" |
"C2FE0C57853DF6B8_30A7109AD2FC81C7_6038_UN" | "CC1(C)CCC(F)C1OC(C(OCC)CC)=O" | 17 | "C3E51F41E2ADBD9A" |
"3874FD6FE8753809_82CDA196FE2765AC_6038_UN" | "CC1(C)CCC(F)C1OC(C[S](CC)(=O)=O)=O" | 17 | "C3E51F41E2ADBD9A" |
"717E96F5CA15598C_95FAC60919B1BE5D_6038_UN" | "CC1(C)CCC(F)C1OC(C(C)OCC=C)=O" | 17 | "C3E51F41E2ADBD9A" |
"4FDDDBB4C310417F_D36988C441A04904_6038_UN" | "CC1(C)CCC(F)C1OC(C2=NON=C2N)=O" | 17 | "C3E51F41E2ADBD9A" |
"0BC564CB6600FE43_C7BC0793F4573F04_6038_DP" | "CC1(C)CCC(F)C1OC(C2OCCNC2)=O" | 17 | "C3E51F41E2ADBD9A" |
"A5EA837E6CB58B5E_EB1415DBFA46500F_6038_DP" | "CC1(C)CCC(F)C1OC([C@@H]2CCCCN2)=O" | 17 | "C3E51F41E2ADBD9A" |
"551C97CE67446A8A_D4EDACE726718FC0_6038_UN" | "CC1(C)CCC(F)C1OC(CCCC(N)=O)=O" | 17 | "C3E51F41E2ADBD9A" |
"B7F2E285EF540E29_D85815E0EA90F37D_6038_UN" | "CC1(C)CCC(F)C1OC(C2=NON=C2C)=O" | 17 | "C3E51F41E2ADBD9A" |
"CE9C458EB1687C29_DE8F163375DBDA6A_6038_DP" | "CC1(C)CCC(F)C1OC(C2(CCNC2)C)=O" | 17 | "C3E51F41E2ADBD9A" |
"4844FBCF9394E524_8A7090D781BC18D1_6038_UN" | "CC1(C)CCC(F)C1OC(CN(CCC)C)=O" | 17 | "C3E51F41E2ADBD9A" |
"10B61F32545F707D_82C56CE0212B0A29_6038_UN" | "CC1(C)CCC(F)C1OC(=O)C2(CCC2)C#N" | 17 | "C3E51F41E2ADBD9A" |
"52EF2C2D29CEE883_60272BCD6ABC6C37_6038_UN" | "CC1(C)CCC(F)C1OC(C2=C[NH]C(=N2)C)=O" | 17 | "C3E51F41E2ADBD9A" |
"C92FD4B59FF0EDF4_3D4E5FAAEC4FFF25_6038_UN" | "CC1(C)CCC(F)C1OC(C2=CSC(=N2)N)=O" | 17 | "C3E51F41E2ADBD9A" |
"45AE9DC28707E155_02394D04D4B98025_6038_UN" | "CC1(C)CCC(F)C1OC(=O)C2=CCCSC2" | 17 | "C3E51F41E2ADBD9A" |
"4A69C3530F785473_F925F12FAE173D6D_6038_UN" | "CC1(C)CCC(F)C1OC(=O)C2CCCSC2" | 17 | "C3E51F41E2ADBD9A" |
"A1266F593F1404D8_362D69EAD000B5D3_6038_UN" | "CC1(C)CCC(F)C1OC(C2=CSC=C2C)=O" | 17 | "C3E51F41E2ADBD9A" |
"1F722D06990475EC_2696C7A0C776F000_6038_UN" | "CC1(C)CCC(F)C1OC(=O)C2CCSCC2" | 17 | "C3E51F41E2ADBD9A" |
"2D6D0583EC2E151A_3E8DEDDA9FC9F843_6038_UN" | "CC1(C)CCC(F)C1OC(CCN(CC)C)=O" | 17 | "C3E51F41E2ADBD9A" |
"DF8A5EE514472674_AB91F59EBFE06CC9_6038_UN" | "CC1(C)CCC(F)C1OC(=O)CC2=NOC=C2" | 17 | "C3E51F41E2ADBD9A" |
"8261916A6F06DBE8_5AFDFBB304882B0C_6038_DP" | "CC1(C)CCC(F)C1OC(C2COCCN2)=O" | 17 | "C3E51F41E2ADBD9A" |
"40D5FCD847E15A1F_0A0020F8756B7282_6038_UN" | "CC1(C)CCC(F)C1OC(C2=N[NH]N=C2C)=O" | 17 | "C3E51F41E2ADBD9A" |
"06A2563E9FDB6852_300BB80118856B8B_6038_DP" | "CC1(C)CCC(F)C1OC(C2(CCNC2)F)=O" | 17 | "C3E51F41E2ADBD9A" |
"5ADFA21BDE4FCCD6_F2AB4BB870885159_6038_UN" | "CC1(C)CCC(F)C1OC(C(CCOC)C)=O" | 17 | "C3E51F41E2ADBD9A" |
"B4D2B4021B898BDD_9BCFBAB3D076F95F_6038_DP" | "CC1(C)CCC(F)C1OC(C2CNC3CC23)=O" | 17 | "C3E51F41E2ADBD9A" |
"47A6D15674E072C4_185287DB68767B41_6038_UN" | "CC1(C)CCC(F)C1OC(C2(C(C)C)CC2)=O" | 17 | "C3E51F41E2ADBD9A" |
"09AAE14913AD21AD_4863498655955D45_6038_UN" | "CC1(C)CCC(F)C1OC(C2=C(C)C=NO2)=O" | 17 | "C3E51F41E2ADBD9A" |
"49C57F792E590524_A57160134E4EE6B9_6038_UN" | "CC1(C)CCC(F)C1OC(C2=C(C)[NH]C=C2)=O" | 17 | "C3E51F41E2ADBD9A" |
"E00CAA736A3238AE_70BC82FDB4306110_6038_UN" | "CC1(C)CCC(F)C1OC(=O)C[N]2C=CN=N2" | 17 | "C3E51F41E2ADBD9A" |
"D3D78D069446F8EC_C8022C4FCE148F38_6038_UN" | "CC1(C)CCC(F)C1OC(=O)CCC2CCC2" | 17 | "C3E51F41E2ADBD9A" |
"0EF6521356C88730_050879B2DDD404D3_6038_UN" | "CC1(C)CCC(F)C1OC(=O)C[N]2N=CC=N2" | 17 | "C3E51F41E2ADBD9A" |
"EF1E53B0E85067BA_71FF757B3673653C_6038_UN" | "CC1(C)CCC(F)C1OC(C2=C[N](C)C=N2)=O" | 17 | "C3E51F41E2ADBD9A" |
"459946A6C28C046E_36B65F388EC5CD50_6038_UN" | "CC1(C)CCC(F)C1OC(=O)C2=C(C=CS2)F" | 17 | "C3E51F41E2ADBD9A" |
"8F09DB228F5B6696_D2270858BC093F12_6038_UN" | "CC1(C)CCC(F)C1OC(C2(CC)COC2)=O" | 17 | "C3E51F41E2ADBD9A" |
"78F5BA03456C973C_F5E864F05CB380CD_6038_UN" | "CC1(C)CCC(F)C1OC(C2(CC)CCC2)=O" | 17 | "C3E51F41E2ADBD9A" |
"63384FE7F874547B_965D9F11C21BC923_6038_UN" | "CC1(C)CCC(F)C1OC(C2(C)CCCO2)=O" | 17 | "C3E51F41E2ADBD9A" |
"64A7DD0E145E2658_1EBE7A3057728558_6038_UN" | "CC1(C)CCC(F)C1OC(CSCC(C)=O)=O" | 17 | "C3E51F41E2ADBD9A" |
"3E983AAE322F00C6_29AC448189409822_6038_UN" | "CC1(C)CCC(F)C1OC(C2=C(C)N=CO2)=O" | 17 | "C3E51F41E2ADBD9A" |
"63DDB41BA9B2A76F_BF8F510BE7FE9A38_6038_UN" | "CC1(C)CCC(F)C1OC(CCOC(C)=O)=O" | 17 | "C3E51F41E2ADBD9A" |
"0F98A54BFF9767C5_3E2BE6ED1652225E_6038_UN" | "CC1(C)CCC(F)C1OC(=O)C[N]2C=CC=C2" | 17 | "C3E51F41E2ADBD9A" |
"F2965BBA3F01ED56_67B26028C033C7DB_6038_UN" | "CC1(C)CCC(F)C1OC(CC(CCC)C)=O" | 17 | "C3E51F41E2ADBD9A" |
"71BFE2A5F7F24526_8F7C1B0E5596185F_6038_DP" | "CC1(C)CCC(F)C1OC(CNCC(C)C)=O" | 17 | "C3E51F41E2ADBD9A" |
"5824960F30F82654_701CA97D821BC77F_6038_UN" | "CC1(C)CCC(F)C1OC(C2=C[N](C)C=C2)=O" | 17 | "C3E51F41E2ADBD9A" |
"66C6E34E28820A11_5967E01544D8F6A3_6038_UN" | "CC1(C)CCC(F)C1OC(=O)CC2=NN=CO2" | 17 | "C3E51F41E2ADBD9A" |
"9CBB8A9A3B0ECF23_54BF2114FE055F4A_6038_UN" | "CC1(C)CCC(F)C1OC(CC(CC)CC)=O" | 17 | "C3E51F41E2ADBD9A" |
"F25E93120C807C7B_D8F0FE185DDB44A2_6038_UN" | "CC1(C)CCC(F)C1OC(CC(COC)C)=O" | 17 | "C3E51F41E2ADBD9A" |
"459C8982423995AE_083E3D7B25AF1C57_6038_UN" | "CC1(C)CCC(F)C1OC(=O)C2CC23CCC3" | 17 | "C3E51F41E2ADBD9A" |
"5107129E83E02915_49D4A97B4D15E80A_6038_UN" | "CC1(C)CCC(F)C1OC(=O)C2CSC(=O)C2" | 17 | "C3E51F41E2ADBD9A" |
"BA2AC19E3661A316_2229497EFEC10D33_6038_UN" | "CC1(C)CCC(F)C1OC(C(N(C)C)(C)C)=O" | 17 | "C3E51F41E2ADBD9A" |
"DD181EFF7B722CE2_63442ABA6AC059B5_6038_UN" | "CC1(C)CCC(F)C1OC(C2=C(C)CCC2)=O" | 17 | "C3E51F41E2ADBD9A" |
"4FC3BA335A9C60EC_DC5B8A8350741501_6038_UN" | "CC1(C)CCC(F)C1OC(=O)C2CCCCO2" | 17 | "C3E51F41E2ADBD9A" |
"0CD3D7A6CDF2D93B_1D6AF2DC22D90B7E_6038_UN" | "CC1(C)CCC(F)C1OC(=O)C2=NC=NC=C2" | 17 | "C3E51F41E2ADBD9A" |
"C83C53A2B4BC4607_FF041DC27ECB285B_6038_UN" | "CC1(C)CCC(F)C1OC(C(CC)N(C)C)=O" | 17 | "C3E51F41E2ADBD9A" |
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