product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"58B538837B7D798E_6D1D3DAC0E183A30_6031_UN" | "CCSC(C(C)C)C(=O)OCCOC1=C(C)C=C(C=C1)N" | 21 | "3AB2C7FECB759A98" |
"1A46DAAE95303316_0165A8A4ABE9DAA1_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=C(C=CC=N1)C(F)(F)F" | 21 | "3AB2C7FECB759A98" |
"AF0D818AB22A10CF_0F85F0031CBCDA5B_6031_UN" | "CCSC(C(C)C)C(=O)OCCCSCC1=CC=CC=C1" | 21 | "3AB2C7FECB759A98" |
"9FE736BE09FF1A45_D0AA368699D691D3_6031_UN" | "CCSC(C(C)C)C(=O)OCCC1=CC=C(C=C1)[N](=O)=O" | 21 | "3AB2C7FECB759A98" |
"0E86CBF88C098DDA_63D1FC0DC2B686C6_6031_UN" | "CCSC(C(C)C)C(=O)OCCN(C)C1=CC=C(C=C1)N" | 21 | "3AB2C7FECB759A98" |
"0F0D17519D0CDD4C_90FB5C8E0C3BE28C_6031_UN" | "CCSC(C(C)C)C(=O)OCCOC1CCCCC1CC" | 21 | "3AB2C7FECB759A98" |
"2EB43ADA0BA2B8FB_0DFAF4E56DD6F5CE_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=C(C)OC2=C1C=CC=C2" | 21 | "3AB2C7FECB759A98" |
"4A5850074F981768_C7D3EE33ED46F74C_6031_UN" | "CCSC(C(C)C)C(=O)OCCCC1=CN=CC(=C1)OC" | 21 | "3AB2C7FECB759A98" |
"2D143A381FC28AC8_70456E8D643EE886_6031_UN" | "CCSC(C(C)C)C(=O)OCCN1C(NC(C)(C)C1=O)=O" | 21 | "3AB2C7FECB759A98" |
"A8B95B97F0D1C24A_CDE866B6348939BC_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=C(OC(C)C)C=CC=C1" | 21 | "3AB2C7FECB759A98" |
"C253535BC3CA388B_AD2AF56CB3C7F4A1_6031_UN" | "CCSC(C(C)C)C(=O)OCC1(CC(OCC)C1(C)C)N" | 21 | "3AB2C7FECB759A98" |
"3F138B972C4D2CE4_DF35CC3BAAA641ED_6031_UN" | "CCSC(C(C)C)C(=O)OCC2=C1C=CC=NC1=CC=C2" | 21 | "3AB2C7FECB759A98" |
"2253C0F13EE6D840_2E7B977C455AD694_6031_UN" | "CCSC(C(C)C)C(=O)OCC(C)NC1CCN(C)CC1" | 21 | "3AB2C7FECB759A98" |
"69095207F1A8E00A_D5026A3239D3DA33_6031_UN" | "CCSC(C(C)C)C(=O)OCCNC1(CCCCC1)C#N" | 21 | "3AB2C7FECB759A98" |
"23314658F4207FE9_1BD8E9535E795AA4_6031_UN" | "CCSC(C(C)C)C(=O)OCC(NC)(C)C1=CC=CC=C1" | 21 | "3AB2C7FECB759A98" |
"014F3E80EA143A4E_45ED9E4A7572F229_6031_UN" | "CCSC(C(C)C)C(=O)OCC(NCC)C1=CC=CC=C1" | 21 | "3AB2C7FECB759A98" |
"9A1A858099DE09B6_B3CE04F13AB71373_6031_UN" | "CCSC(C(C)C)C(=O)OCC(CC1=CC=C(C)C=C1)N" | 21 | "3AB2C7FECB759A98" |
"F36213DDE0098F77_107E7E55C13BDCB1_6031_UN" | "CCSC(C(C)C)C(=O)OCCCNCC1=NC=CC=C1" | 21 | "3AB2C7FECB759A98" |
"2B402A0156D2D8A0_DE49F60105D26EAC_6031_UN" | "CCSC(C(C)C)C(=O)OCCNC1CCCCCCC1" | 21 | "3AB2C7FECB759A98" |
"0EE9E776E365CDBF_72D4D55D0BE7EA8C_6031_UN" | "CCSC(C(C)C)C(=O)OCCNCC1=CC=C(C=C1)Cl" | 21 | "3AB2C7FECB759A98" |
"4533F49AA87B52F0_DC30FC8FCF51E3DB_6031_UN" | "CCSC(C(C)C)C(=O)OCC2=NC1=C(N=C(C=C1)Cl)[NH]2" | 21 | "3AB2C7FECB759A98" |
"B789AD87743FCA22_5889DE7AF44CAC64_6031_UN" | "CCSC(C(C)C)C(=O)OCC(CC1=C(C)C=CC=C1)N" | 21 | "3AB2C7FECB759A98" |
"44617074C662A776_2304B5E50EA0516C_6031_UN" | "CCSC(C(C)C)C(=O)OCCOCC(F)(F)C(F)(F)F" | 21 | "3AB2C7FECB759A98" |
"6A0363F59953ACDD_ABF6E8B7C6AF99C5_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=CC=C(C=C1)CCC#C" | 21 | "3AB2C7FECB759A98" |
"0295C1F8A728E023_13577F1AE2F5CE6C_6031_UN" | "CCSC(C(C)C)C(=O)OC[C@H](C)OC1=CC=C(C=C1)Cl" | 21 | "3AB2C7FECB759A98" |
"5910F6B23CCF73CF_929AE59C4C52E3B2_6031_UN" | "CCSC(C(C)C)C(=O)OCCNCC1=CC(=CC=C1)F" | 21 | "3AB2C7FECB759A98" |
"0F570E8FB17CEE25_ED4B7175F4E4DD19_6031_UN" | "CCSC(C(C)C)C(=O)OCCNC1CCC(CC)CC1" | 21 | "3AB2C7FECB759A98" |
"D54A729A2876B913_DDDD6F6572920609_6031_UN" | "CCSC(C(C)C)C(=O)OCCC1=CC(=C(C=C1)N)OC" | 21 | "3AB2C7FECB759A98" |
"FD32953FFBBEC0B5_B4E57E468F42974D_6031_UN" | "CCSC(C(C)C)C(=O)OCCNC(C)C1CCCCC1" | 21 | "3AB2C7FECB759A98" |
"654FBDA803ED0494_76717A34BE8C6FF1_6031_UN" | "CCSC(C(C)C)C(=O)OCC(CN)CC1CCOCC1" | 21 | "3AB2C7FECB759A98" |
"05589E6F15B11AE1_623151CBC5D89B4A_6031_UN" | "CCSC(C(C)C)C(=O)OCCSCCCCCCCC" | 21 | "3AB2C7FECB759A98" |
"99A259BAD1DFFA8F_8CF5C28E053B6A33_6031_UN" | "CCSC(C(C)C)C(=O)OCC1CCC(CC1)OCC#C" | 21 | "3AB2C7FECB759A98" |
"51E597064F860322_2A7F8B3FD5966941_6031_UN" | "CCSC(C(C)C)C(=O)OCC(N)CC1=CC=C(C=C1)F" | 21 | "3AB2C7FECB759A98" |
"FBCF89432425FAA7_C2AAEDA2F6DA8EF6_6031_UN" | "CCSC(C(C)C)C(=O)OCCN(C)CC1=CC=CC=C1" | 21 | "3AB2C7FECB759A98" |
"A0DDED23293A573D_0334C5D3984832E9_6031_UN" | "CCSC(C(C)C)C(=O)OCC(CN)CC1CCCCC1" | 21 | "3AB2C7FECB759A98" |
"F462E9D6FBBA31A3_186A4BC06693A5DF_6031_UN" | "CCSC(C(C)C)C(=O)OCC(CN)CC1=CN=CC=C1" | 21 | "3AB2C7FECB759A98" |
"F56CA1D27D777A5A_A85D3D62D1458044_6031_UN" | "CCSC(C(C)C)C(=O)OCCNCC1=CC(=CC=C1)Br" | 21 | "3AB2C7FECB759A98" |
"765DCBDAB78AFCDA_3513E65108AD4CAE_6031_UN" | "CCSC(C(C)C)C(=O)OCC2CCC1=C(C=CC=C1)C2" | 21 | "3AB2C7FECB759A98" |
"5DA7CDCC171DD249_16040310A5D404EA_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=NC=C(C(C)(C)C)C=C1" | 21 | "3AB2C7FECB759A98" |
"228A0BC25F972D1C_37134F482FD80BD1_6031_UN" | "CCSC(C(C)C)C(=O)OCCSC1=CC(=C(C=C1)N)C" | 21 | "3AB2C7FECB759A98" |
"6277F38668563CF3_2921DEF8A8E39C96_6031_UN" | "CCSC(C(C)C)C(=O)OCC2=NC1=C(C=C(C=C1)Br)S2" | 21 | "3AB2C7FECB759A98" |
"F88C6DB4B6B1A9DA_101139BE985F6B1D_6031_UN" | "CCSC(C(C)C)C(=O)OCCOC1=CC(=CC(=C1)C)N" | 21 | "3AB2C7FECB759A98" |
"5C67FE0B7782D3B5_B0EE17A79CE09482_6031_DP" | "CCSC(C(C)C)C(=O)OCC(CN)CC1=CC=NC=C1" | 21 | "3AB2C7FECB759A98" |
"6A71A859B7720FCD_CDEEAD0D07E36988_6031_UN" | "CCSC(C(C)C)C(=O)OCC2=CC1=C(N=C(C)S1)C=C2" | 21 | "3AB2C7FECB759A98" |
"525C01D43442F7E3_CFC13A18582DCA51_6031_UN" | "CCSC(C(C)C)C(=O)OCC=CC1=CC=C(CC)C=C1" | 21 | "3AB2C7FECB759A98" |
"1A33BA6F8122BCB4_7ACB18B41434D045_6031_UN" | "CCSC(C(C)C)C(=O)OCCNCC1=CC=CC(=C1)C" | 21 | "3AB2C7FECB759A98" |
"065013A310974F6F_7A608804B510A903_6031_UN" | "CCSC(C(C)C)C(=O)OCC[N]1C=C(C(OC)=O)N=N1" | 21 | "3AB2C7FECB759A98" |
"EACEAD4AFF9F78E0_9B3C8CB01425709D_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=CN=C(C(C)(C)C)C=C1" | 21 | "3AB2C7FECB759A98" |
"17C49119AA4F0639_B33E852E14919F41_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=C[NH]C2=C1C(=CC=C2)F" | 21 | "3AB2C7FECB759A98" |
"DB5FD2F6415036D0_B9CF600D41BB3B70_6031_UN" | "CCSC(C(C)C)C(=O)OCCNCC1=C(N=CC=C1)Cl" | 21 | "3AB2C7FECB759A98" |
"09E78D9360A8DC6F_5DB1CC269C4BAC09_6031_UN" | "CCSC(C(C)C)C(=O)OCC(N)C1=C(C=CC=C1Cl)Cl" | 21 | "3AB2C7FECB759A98" |
"168A5F7235735D23_AA170C7A885DEE61_6031_UN" | "CCSC(C(C)C)C(=O)OCC(N)CC1=CC=C(C=C1)I" | 21 | "3AB2C7FECB759A98" |
"11D3D08A8A2CE2F2_C2E145195EA243B8_6031_UN" | "CCSC(C(C)C)C(=O)OCCCOCC1=CC=CC=C1" | 21 | "3AB2C7FECB759A98" |
"D6ECBEDC7EE8250B_B0ACCC0E799C843A_6031_UN" | "CCSC(C(C)C)C(=O)OCCNC(C)C1=CC=C(Br)S1" | 21 | "3AB2C7FECB759A98" |
"69A6D8732EA6B045_910AE101F0C7755B_6031_UN" | "CCSC(C(C)C)C(=O)OCCNCC1=C[N](CC)N=C1" | 21 | "3AB2C7FECB759A98" |
"E8014BDA0B416CDE_026BE2753A23F953_6031_DP" | "CCSC(C(C)C)C(=O)OCC(CC1=CC=N[N]1C)CN" | 21 | "3AB2C7FECB759A98" |
"075994198647DDB1_7F21BC2D106D31DE_6031_UN" | "CCSC(C(C)C)C(=O)OCC1CCN(C(OC)=O)CC1" | 21 | "3AB2C7FECB759A98" |
"3D342F517869FF79_1DA3CED11A37CFB4_6031_DP" | "CCSC(C(C)C)C(=O)OCC(CN)CC1=NC=CC=C1" | 21 | "3AB2C7FECB759A98" |
"C200CF6322EBE5AF_C3749DE11A71C431_6031_UN" | "CCSC(C(C)C)C(=O)OCCC(N)CC1=CC=CC=C1" | 21 | "3AB2C7FECB759A98" |
"F0E86ADADA3F3B59_8C1CB7C4B222E309_6031_UN" | "CCSC(C(C)C)C(=O)OCCC1(CCC#C)OCCO1" | 21 | "3AB2C7FECB759A98" |
"B2B14184CB4FD838_74F992E463835CA9_6031_DP" | "CCSC(C(C)C)C(=O)OCC(CN)CC1=CC=CC=C1" | 21 | "3AB2C7FECB759A98" |
"CE56E7314B753E24_FAC9E7DD54161C2C_6031_UN" | "CCSC(C(C)C)C(=O)OCC(C)OCC1=CC=CC=C1" | 21 | "3AB2C7FECB759A98" |
"BFA4CF5A1AC47913_5CE80D53417E3ECF_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=NC2=C(N=N1)C=CC=C2" | 21 | "3AB2C7FECB759A98" |
"F7BADA7721A169C9_78798D3F925B3B4E_6031_UN" | "CCSC(C(C)C)C(=O)OCCC(C)(C)C1=CC=CC=C1" | 21 | "3AB2C7FECB759A98" |
"778E5134187B4F68_64148415362604C6_6031_UN" | "CCSC(C(C)C)C(=O)OCCOC1(CN)CCOCC1" | 21 | "3AB2C7FECB759A98" |
"B92FC9DF1C4F3C30_D42165BB26C40C01_6031_UN" | "CCSC(C(C)C)C(=O)OCC1(N)CC2=C(C1)C=CC=C2" | 21 | "3AB2C7FECB759A98" |
"DE2AF874A4AF7893_350DA8E3718E24BD_6031_UN" | "CCSC(C(C)C)C(=O)OCC(N)C1=C(C(=CC=C1)Cl)F" | 21 | "3AB2C7FECB759A98" |
"F54C072EC3B9F2C7_C769A4A46E4421CF_6031_UN" | "CCSC(C(C)C)C(=O)OCC2=NC1=C(C=C(C=C1)Br)O2" | 21 | "3AB2C7FECB759A98" |
"42C254E878C5F171_07EE645F558D5EDD_6031_UN" | "CCSC(C(C)C)C(=O)OCC(CN)C1=CC=C(C=C1)Cl" | 21 | "3AB2C7FECB759A98" |
"0308C737A7798237_0906A6576DE77E93_6031_UN" | "CCSC(C(C)C)C(=O)OCC1C(CCNC1)C(F)(F)F" | 21 | "3AB2C7FECB759A98" |
"0D139A16527A755E_6710AF3A1CCDF8E6_6031_UN" | "CCSC(C(C)C)C(=O)OCC(C)(N)C1=CC=C(C=C1)Br" | 21 | "3AB2C7FECB759A98" |
"59D13A7B4417E18D_5D6EE122EC164444_6031_UN" | "CCSC(C(C)C)C(=O)OCCCOC1=CC=C(N)C=C1" | 21 | "3AB2C7FECB759A98" |
"7CFE72F213A69C98_B752DA76E22EEC80_6031_UN" | "CCSC(C(C)C)C(=O)OCC=CC1=CC(=CC(=C1)Cl)Cl" | 21 | "3AB2C7FECB759A98" |
"510F8C1E5B1861E9_E17F525D6235B68C_6031_UN" | "CCSC(C(C)C)C(=O)OCC(CN)C1=CC(=CC=C1)Cl" | 21 | "3AB2C7FECB759A98" |
"9D947F19874D9DA9_CA4635BF8F62A886_6031_UN" | "CCSC(C(C)C)C(=O)OCC(C)(CN)C1=CC=CC=C1" | 21 | "3AB2C7FECB759A98" |
"43E2308EB79C8AC3_0F053AB937AD96EE_6031_UN" | "CCSC(C(C)C)C(=O)OCC1CCN(CC(F)F)CC1" | 21 | "3AB2C7FECB759A98" |
"9E1E1440D265FE48_14562C907775E4F6_6031_UN" | "CCSC(C(C)C)C(=O)OCCC2=C[N]1C=CC=CC1=N2" | 21 | "3AB2C7FECB759A98" |
"43044570D9C18AE2_F651BA19537B8A9E_6031_UN" | "CCSC(C(C)C)C(=O)OCCOC1(CCOCC1)C#N" | 21 | "3AB2C7FECB759A98" |
"B7FAC5DCAF63EFFB_8ABC6CDE70F80DEA_6031_UN" | "CCSC(C(C)C)C(=O)OCC2=CC1=C(C=CC(=N1)Cl)O2" | 21 | "3AB2C7FECB759A98" |
"32E38F11AE9E93DF_2DBBFCF7360A2E56_6031_UN" | "CCSC(C(C)C)C(=O)OCC=CC1=CC(=C(C=C1)F)F" | 21 | "3AB2C7FECB759A98" |
"C718845E6E9BC6BA_33FF9377646F4AE5_6031_UN" | "CCSC(C(C)C)C(=O)OCC(C)(C)C(N)C1=CC=CS1" | 21 | "3AB2C7FECB759A98" |
"EB7F0A5E59552F77_31D221616515D5B1_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=CC=C([S](C)(=O)=O)C=C1" | 21 | "3AB2C7FECB759A98" |
"C6008BBF72A292A0_C0C7163C14B837EF_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=C(OC)N=C(C=C1C)C" | 21 | "3AB2C7FECB759A98" |
"0FAD29C91492714F_C4FC288FA4533821_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=CC(=NC=C1)OC(C)C" | 21 | "3AB2C7FECB759A98" |
"33707D4BFC0E6020_38ADAE259D776CC3_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=NC(=CS1)C(OCC)=O" | 21 | "3AB2C7FECB759A98" |
"3F573211A585CA07_4C483E5041EC5754_6031_UN" | "CCSC(C(C)C)C(=O)OCC(C1(OC)CCC1)N=[N]#N" | 21 | "3AB2C7FECB759A98" |
"81F07EA3476D27E1_AF9A893E2C419972_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=C([S](C)(=O)=O)C=CC=C1" | 21 | "3AB2C7FECB759A98" |
"68473B5D50A34186_D5329118AD478E1C_6031_UN" | "CCSC(C(C)C)C(=O)OCC1OC2=C(OC1)C=CC=N2" | 21 | "3AB2C7FECB759A98" |
"0A985C13E90FA902_A6236C9A782DEDBE_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=CC(=CC(=C1)I)[N](=O)=O" | 21 | "3AB2C7FECB759A98" |
"F14533DAD5DC57B5_48F99B576D44BB69_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=N[N](C)C(=C1)C(F)(F)F" | 21 | "3AB2C7FECB759A98" |
"90554710B8139B8F_0D695BB1EA2613C5_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=CC=N[N]1C2CCCC2" | 21 | "3AB2C7FECB759A98" |
"C1A178C9F76C5CC9_FAAA2215F15B9F21_6031_UN" | "CCSC(C(C)C)C(=O)OCC[N]1C=CC(=N1)C(F)(F)F" | 21 | "3AB2C7FECB759A98" |
"C1EF9F1FA4345085_70C2BAC91B7F1432_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=C(N=C(C(C)C)C=C1)C" | 21 | "3AB2C7FECB759A98" |
"93BDE186476E8094_8FEEDFD085D32247_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=NOC(=C1)C2=CC=CS2" | 21 | "3AB2C7FECB759A98" |
"7BB65F4F41633AE1_BB27FAE463248E3F_6031_UN" | "CCSC(C(C)C)C(=O)OCC2(C(N)C1CC1)CCCO2" | 21 | "3AB2C7FECB759A98" |
"6262FAF68E186A6D_FCCFDEA8D17E0797_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=NOC(=C1)C2=CC=CO2" | 21 | "3AB2C7FECB759A98" |
"BF39B3F26978E992_23721045BA9FF7EA_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=CC(=C(C)C=C1)[N](=O)=O" | 21 | "3AB2C7FECB759A98" |
"A675C4C15113C31B_B4F9E9C570BEAB2F_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=C[N](N=N1)C2CCNC2" | 21 | "3AB2C7FECB759A98" |
"33609BD079EE8D5E_FF9CECE188B54C5C_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=N[N](C=C1)CC(F)(F)F" | 21 | "3AB2C7FECB759A98" |
"9F08F919D20690A3_81548B13B5CF7A36_6031_UN" | "CCSC(C(C)C)C(=O)OCC[N]1C=C(Cl)C(=N1)[N](=O)=O" | 21 | "3AB2C7FECB759A98" |
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