product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"1EEFCAFE29E5A3DE_BF66A821213FF08D_6031_UN" | "CC(C#N)C(=O)OCC(CC)NCC1=C(C=C(C=C1)Cl)Cl" | 21 | "1002475BC0CD2728" |
"1FB982876BD53DDD_F20AE736438C062B_6031_UN" | "CC(C#N)C(=O)OCC1=N[N](C=C1)C2=C(C=CC=C2F)F" | 21 | "1002475BC0CD2728" |
"15B47C69F0537816_502366FEC6B3CAB9_6031_UN" | "CC(C#N)C(=O)OCC[N]2N=C(C1=C(C)OC=C1)C=C2N" | 21 | "1002475BC0CD2728" |
"FAB5E83C3DE3A6CF_6C0846826CCFA0BE_6031_UN" | "CC(C#N)C(=O)OCC1=CC=C(C=C1)OCC2=CC=CS2" | 21 | "1002475BC0CD2728" |
"4AF3AA9C3D532806_7E695FC5BE611F4E_6031_UN" | "CC(C#N)C(=O)OCC1=NC(=NC=C1)C2CC[S](=O)(=O)C2" | 21 | "1002475BC0CD2728" |
"FB53BE89AA31CF3D_6B50BA2823F238DF_6031_UN" | "CC(C#N)C(=O)OCC(NCC1=CC=CC=C1)C2CCC2" | 21 | "1002475BC0CD2728" |
"6BB93E8D9CB43817_ADDFEB5048A1581E_6031_UN" | "CC(C#N)C(=O)OCC1=CC(=C(C=C1)N2CCOCC2)Br" | 21 | "1002475BC0CD2728" |
"797183E12DEC554E_49F8C1F9A2028EE3_6031_UN" | "CC(C#N)C(=O)OCC1=CC(=NO1)CCC2=CC=CC=C2" | 21 | "1002475BC0CD2728" |
"3014FD0BDA0BADBE_9C7F3772330BC15F_6031_UN" | "CC(C#N)C(=O)OCC2=C1COC(OC1=C(C)N=C2)(C)C" | 21 | "1002475BC0CD2728" |
"B8F45BC3ADF48CBB_484831EB7C5D4A3F_6031_UN" | "CC(C#N)C(=O)OCC(C)(C)C(=O)OCC1=CC=CC=C1" | 21 | "1002475BC0CD2728" |
"FF468A0A0BD4BF23_D10423C6DDEDA6B4_6031_UN" | "CC(C#N)C(=O)OCC12CC(C1)CN2CC3=CC=CC=C3" | 21 | "1002475BC0CD2728" |
"2C7496438C4CA145_D689F670F4F2C298_6031_UN" | "CC(C#N)C(=O)OC[C@@H]2CN(CC1=CC=CC=C1)C[C@H]2F" | 21 | "1002475BC0CD2728" |
"3E0B6CFA6C1C4E2D_6E766F1C36E4CC67_6031_UN" | "CC(C#N)C(=O)OCC1=CC=NC(=N1)N2CCN(C)CC2" | 21 | "1002475BC0CD2728" |
"10DA5DA67B5C8DA4_C2086767DF088954_6031_UN" | "CC(C#N)C(=O)OCC1=NN=C(S)[N]1C2=CC=C(C=C2)F" | 21 | "1002475BC0CD2728" |
"E7221585E7846D2B_B90A88A96D6D7798_6031_UN" | "CC(C#N)C(=O)OCC2C1=C(C=CC=C1)C3=C2C=CC=C3" | 21 | "1002475BC0CD2728" |
"082B43D7ED830178_65DF0C71A1DFD40E_6031_UN" | "CC(C#N)C(=O)OCC(NC)(C1=CC=CC=C1)C(F)(F)F" | 21 | "1002475BC0CD2728" |
"7B1F31A064BFF9D7_8B241C3023165C23_6031_UN" | "CC(C#N)C(=O)OC[C@@H]1CNC[C@H]1C2=C[N](C(C)C)N=C2" | 21 | "1002475BC0CD2728" |
"C6748E4B01B1B53D_5740E86F508B0C56_6031_UN" | "CC(C#N)C(=O)OCCCN2C=NC1=C(C=CC=C1)C2=O" | 21 | "1002475BC0CD2728" |
"A7B3E9ADB185C12E_47F63EE631D4879D_6031_UN" | "CC(C#N)C(=O)OCC2(CC1=CC=C(C=C1)F)CCNC2" | 21 | "1002475BC0CD2728" |
"4A2EC92C6A1840ED_EFB088715A3E039E_6031_UN" | "CC(C#N)C(=O)OCC(C)(C)CCOCC1=CC=CC=C1" | 21 | "1002475BC0CD2728" |
"A3E91423069AC4FD_28D5A98F6FAE19A1_6031_UN" | "CC(C#N)C(=O)OCC1CCCN1C2=NC=CC(=C2)C#N" | 21 | "1002475BC0CD2728" |
"E61F0AC2230EEDF8_C6035AB205426A77_6031_UN" | "CC(C#N)C(=O)OCC(N)C1=CC=C(C=C1)OC(F)(F)F" | 21 | "1002475BC0CD2728" |
"B5E87BB061CEC04E_E754D3A6EB90B093_6031_UN" | "CC(C#N)C(=O)OCC1=NOC(=C1C)C2=CC=C(C=C2)Cl" | 21 | "1002475BC0CD2728" |
"797983E4D3BC08E5_88237DE88B3336E9_6031_UN" | "CC(C#N)C(=O)OCC12CC(C(OCC)=O)(C1)C(O2)(C)C" | 21 | "1002475BC0CD2728" |
"01F5B04737AB58C5_59A189F830DBA557_6031_UN" | "CC(C#N)C(=O)OCC1=NC2=C([NH]1)C(N(C)C(=O)N2C)=O" | 21 | "1002475BC0CD2728" |
"8EB6FFA3103AB9AE_349AABD1652E1831_6031_UN" | "CC(C#N)C(=O)OC[C@H]1C[C@H](F)CN1CC2=CC=CC=C2" | 21 | "1002475BC0CD2728" |
"99358003157F5F05_B4C072762B6CDB5F_6031_UN" | "CC(C#N)C(=O)OC[C@@H](C)C1=CC(=CC=C1)OC(F)(F)F" | 21 | "1002475BC0CD2728" |
"FCA6A134792903BD_C1DC8BE23406B932_6031_UN" | "CC(C#N)C(=O)OCC1=CC=C(C=C1)C2(N=N2)C(F)(F)F" | 21 | "1002475BC0CD2728" |
"206C9541869324EA_C201B9C6EBE855A8_6031_UN" | "CC(C#N)C(=O)OCC1=NC2=C([N]1C(C)C)C=CC(=C2)Cl" | 21 | "1002475BC0CD2728" |
"D0A3BF9810E2E558_C4E0095022BA93D5_6031_UN" | "CC(C#N)C(=O)OCC23CC(CC1=CC=CC=C1)(C2)CO3" | 21 | "1002475BC0CD2728" |
"A5D8B6A545CB3470_54384081DA9DBA83_6031_UN" | "CC(C#N)C(=O)OCC(C1=CC=CC(=C1)C(OC)=O)(C)N" | 21 | "1002475BC0CD2728" |
"57A1B1A83A2539FA_C891568DE53CA01A_6031_UN" | "CC(C#N)C(=O)OCC2=NC1=C(C=C(C=C1)C(F)(F)F)S2" | 21 | "1002475BC0CD2728" |
"7ACB7C721A4E314A_669716F3A807B33B_6031_UN" | "CC(C#N)C(=O)OCC1=C(C)N=C(S1)C2=CC=C(C=C2)Cl" | 21 | "1002475BC0CD2728" |
"D4EB26BF9F2F27F7_E247EBD643C5C3E3_6031_UN" | "CC(C#N)C(=O)OCC1=CC2=C(C=C1)C=CC(=C2)CC#N" | 21 | "1002475BC0CD2728" |
"9AA6C10AB94D2A6C_9870366DEAD1AB57_6031_UN" | "CC(C#N)C(=O)OCC1=CC=CC(=C1)[N]2N=C(C)C=C2C" | 21 | "1002475BC0CD2728" |
"B8F5959F79B54562_80C26EFDEB7D4B5A_6031_UN" | "CC(C#N)C(=O)OCC[C@H](N)C1=C2C(=CC=C1)C=CC=C2" | 21 | "1002475BC0CD2728" |
"97BFA970F153A412_AEC0511675841FD9_6031_UN" | "CC(C#N)C(=O)OCC1=CC(=CC=C1)SC2=CC=NC=C2" | 21 | "1002475BC0CD2728" |
"1EF1330DB043F0E9_26A1473F445E9D3F_6031_UN" | "CC(C#N)C(=O)OCC1=CC(=CC(=C1)F)C2=CN=CC=C2" | 21 | "1002475BC0CD2728" |
"3A01235F68523844_D12CE00CDBEE0159_6031_UN" | "CC(C#N)C(=O)OCC2(CCl)CN(CC1=CC=CC=C1)C2" | 21 | "1002475BC0CD2728" |
"A5F1ABBFAC6E4486_795ACC3837C157D7_6031_UN" | "CC(C#N)C(=O)OCC1=CC(=C(C=C1)F)C2=CC=NC=C2" | 21 | "1002475BC0CD2728" |
"989D61C6209D4BA7_FB1F595F6CB3C8D7_6031_UN" | "CC(C#N)C(=O)OCC1=CC(=CC=C1)C2=CC=C(C=C2)F" | 21 | "1002475BC0CD2728" |
"A035649CD02E9307_275A130861D0B9B9_6031_UN" | "CC(C#N)C(=O)OCCOC(C(SC(OCC)=S)(C)C)=O" | 21 | "1002475BC0CD2728" |
"69AC46A56FF3BF1F_006B283A033C6C1F_6031_UN" | "CC(C#N)C(=O)OCC2=NC=C(C1=C(OC)C=CC=C1)O2" | 21 | "1002475BC0CD2728" |
"96236E8F443A167F_8029AC6D1BB587C9_6031_UN" | "CC(C#N)C(=O)OCC2CN(C1=CC=CC(=C1)C)C(O2)=O" | 21 | "1002475BC0CD2728" |
"C42EB8AF9F256B9A_65ED6F71CEA63E45_6031_UN" | "CC(C#N)C(=O)OCC1=CC(=CC=C1)C2=CC=C(C=C2)Cl" | 21 | "1002475BC0CD2728" |
"4F6E3FADEA91D457_4122EFD660537CC0_6031_UN" | "CC(C#N)C(=O)OC1=C(N(CCCCCC)C=CC1=O)C" | 21 | "1002475BC0CD2728" |
"E5CB103102D68A0B_F4B84A00286590CD_6031_UN" | "CC(C#N)C(=O)OCC1=C(C=CC(=C1)C2=CN=CC=C2)F" | 21 | "1002475BC0CD2728" |
"E053252B99288124_C25386311D52F6EE_6031_UN" | "CC(C#N)C(=O)OCC1=CC=CC(=C1)C2=NC=C(C)C=C2" | 21 | "1002475BC0CD2728" |
"AD0DE05C46DC0CFF_A91832AD03463861_6031_UN" | "CC(C#N)C(=O)OCC1(CC(F)(F)C1)C2=CC=C(C=C2)Cl" | 21 | "1002475BC0CD2728" |
"E852EBD5F670D81F_C50CFF520D35CB17_6031_UN" | "CC(C#N)C(=O)OCC1=CC(=C(C(=C1)F)F)OCC(C)C" | 21 | "1002475BC0CD2728" |
"27C05683F4310F16_135E501617677E90_6031_UN" | "CC(C#N)C(=O)OCC1=CC=C(C(OCC)OCC)C=C1" | 21 | "1002475BC0CD2728" |
"A9893A82E6FCADA2_7E16CF80110F9F6C_6031_UN" | "CC(C#N)C(=O)OCC1=CC(=CC=C1)C2=CC=C(C#N)S2" | 21 | "1002475BC0CD2728" |
"A3BDEFAC77762C30_91C9528EEF4D683F_6031_UN" | "CC(C#N)C(=O)OCCN2C(=O)CC1=C(C=CC=C1)C2=O" | 21 | "1002475BC0CD2728" |
"F59FA087C99CF6F3_3DA6C995A9BA480A_6031_UN" | "CC(C#N)C(=O)OCCN3CC1=C(C=CC=C1)C2(CC2)C3" | 21 | "1002475BC0CD2728" |
"1F2808651FDCF3E8_2457EF4072FE1659_6031_UN" | "CC(C#N)C(=O)OCC1=C(C=CC=C1)NC2=CC=CC=C2" | 21 | "1002475BC0CD2728" |
"BE1F0BEE1B6A860C_3C15A3833D4CE74F_6031_UN" | "CC(C#N)C(=O)OCCCCCNC(=O)N1CCOCC1" | 21 | "1002475BC0CD2728" |
"AAB1C498558781F2_5C4ED2F13C175D02_6031_UN" | "CC(C#N)C(=O)OCC1=CC=C(C(C)(C)C(F)(F)F)C=C1" | 21 | "1002475BC0CD2728" |
"EFB6A8BEEB24D819_F8880BB6A0BD9353_6031_UN" | "CC(C#N)C(=O)OCC1=NOC(=C1)C2=CC=CC(=C2)OC" | 21 | "1002475BC0CD2728" |
"0D15DD0C8FD7055F_9D94917DBCB653BA_6031_UN" | "CC(C#N)C(=O)OCC1=CC(=CC=C1)C2=NC=C(C=C2)Cl" | 21 | "1002475BC0CD2728" |
"54B66082D625FE48_A89DE8538620A20F_6031_UN" | "CC(C#N)C(=O)OCC1=C(N=CC(=C1)Br)OCC(F)(F)F" | 21 | "1002475BC0CD2728" |
"1F49EFD85CD27DE6_5C8A5DF32A28037C_6031_UN" | "CC(C#N)C(=O)OCCNC1=NC(=NC(=N1)NC(C)C)Cl" | 21 | "1002475BC0CD2728" |
"280FA3D4521B594A_43369C8CA3980A45_6031_UN" | "CC(C#N)C(=O)OCC1=CC=C(C=C1)NC(=O)OCC=C" | 21 | "1002475BC0CD2728" |
"0FFB5FAF552447AA_A117EBE6BA87D703_6031_UN" | "CC(C#N)C(=O)OCC1CCC(=O)N1CC2=CC=CC=C2" | 21 | "1002475BC0CD2728" |
"63A8F8F97CEEA9C8_DDD32670C2BEA7A2_6031_UN" | "CC(C#N)C(=O)OCCOCCOCCOCCN=[N]#N" | 21 | "1002475BC0CD2728" |
"ADB5B3F37E4517B4_5C9C4D36E093BEA0_6031_UN" | "CC(C#N)C(=O)OCC(N)C1=CC(=C(C=C1)F)C(F)(F)F" | 21 | "1002475BC0CD2728" |
"7499D7CDF5839911_D990CF522BC613AB_6031_UN" | "CC(C#N)C(=O)OCCNC1=C(OC)C=C(C=C1)[N](=O)=O" | 21 | "1002475BC0CD2728" |
"0645A1C5BB9E8092_1E76DDF9B1D4BAE9_6031_UN" | "CC(C#N)C(=O)OCCN(CCN)CC1=CC(=CC=C1)Cl" | 21 | "1002475BC0CD2728" |
"7A69FE25E1EEC8CF_4B462AC7A6952CA3_6031_UN" | "CC(C#N)C(=O)OCCC1=C([N+](=CS1)CC(OCC)=O)C" | 21 | "1002475BC0CD2728" |
"DC312BFC7F002107_01ACD0AD1D12830A_6031_UN" | "CC(C#N)C(=O)OCC(CC)C1=CC2=C(C=C1)CCCC2" | 21 | "1002475BC0CD2728" |
"72E0A00A13FD9EB5_B54A70B4CDD831BA_6031_UN" | "CC(C#N)C(=O)OCC2(CC1=CSC(=N1)C)CCNCC2" | 21 | "1002475BC0CD2728" |
"F9DAB7D5C454BB50_B7729AE8C157350E_6031_UN" | "CC(C#N)C(=O)OCC1=NC(=NO1)C2=C(OC)C=CC=C2" | 21 | "1002475BC0CD2728" |
"A47888EC6EDC322D_0794F8F25F6B2574_6031_UN" | "CC(C#N)C(=O)OCC1=C[N](N=C1)CCC2=CC=CC=C2" | 21 | "1002475BC0CD2728" |
"5A7FA0A194C07111_D91637F5E7E85C32_6031_UN" | "CC(C#N)C(=O)OCC1=CC(=C(C=C1)OC(F)F)OCC" | 21 | "1002475BC0CD2728" |
"0BD456DD8B18FD19_F587767D7E7CB504_6031_UN" | "CC(C#N)C(=O)OCC[N]1C(=NC2=C1C=CC(=C2)Cl)CCl" | 21 | "1002475BC0CD2728" |
"CA5B75118F7FAF15_20D97955F49546AE_6031_UN" | "CC(C#N)C(=O)OCC(N)C1=C(C=CC=C1)OC(F)(F)F" | 21 | "1002475BC0CD2728" |
"8F458B21648CBE33_185E809262A2BB6C_6031_UN" | "CC(C#N)C(=O)OCC1=NC2=C([N]1CCCC)C=CC=C2" | 21 | "1002475BC0CD2728" |
"519F2EBB1B64A2DB_839FABE16B02D13A_6031_UN" | "CC(C#N)C(=O)OCC2=CC=C(N1CCN(C)CC1)C=C2" | 21 | "1002475BC0CD2728" |
"B382FCEB5179D3A9_2857F6E4066FBAF7_6031_UN" | "CC(C#N)C(=O)OCC1=CC=CC(=C1)C(C)(C)C(F)(F)F" | 21 | "1002475BC0CD2728" |
"587AD32DFD937BB7_032C4EC92E00BDF1_6031_UN" | "CC(C#N)C(=O)OCC1(CCNCC1)CC2=CC=CC=C2" | 21 | "1002475BC0CD2728" |
"74F82FB34DC9E686_134D78B20087CC7E_6031_UN" | "CC(C#N)C(=O)OCC2CCN(C1=C(N)C=CC=N1)CC2" | 21 | "1002475BC0CD2728" |
"47D59190085730D9_4A683E762EEF1082_6031_UN" | "CC(C#N)C(=O)OCC2=NC1=C(C=CC(=C1)C(F)(F)F)O2" | 21 | "1002475BC0CD2728" |
"BECE4066E3DB0CA3_C42EA2C345A6EF9C_6031_UN" | "CC(C#N)C(=O)OCC2=CC=C(C1=NN=C(C)C=C1)C=C2" | 21 | "1002475BC0CD2728" |
"60C598FA74D742DF_1A28FE7B1D037639_6031_UN" | "CC(C#N)C(=O)OCCCC2=C[N]1N=C(C)C(=C1N=C2)C" | 21 | "1002475BC0CD2728" |
"C46FDB4AA8183914_A511CC049D833386_6031_UN" | "CC(C#N)C(=O)OCC1=C(C=NC(=C1)OCC(F)(F)F)Br" | 21 | "1002475BC0CD2728" |
"63A9967C42F90C77_E209757DBF7EE349_6031_UN" | "NC1=C(C=CC(=C1)C(=O)OCCN)OC2=CC=C(C=C2)Cl" | 21 | "D56BC3D16A92FF3B" |
"63A9967C42F90C77_F4E558665F7314E7_6031_DP" | "NC1=C(C=CC(=C1)C(=O)OCCN)OC2=CC=C(C=C2)Cl" | 21 | "D56BC3D16A92FF3B" |
"62ED1430935A3EA6_59CFCE99EE0821D0_6031_DP" | "NC1=C(C=CC(=C1)C(=O)OCCO)OC2=CC=C(C=C2)Cl" | 21 | "D56BC3D16A92FF3B" |
"7F887C57C75E98D1_457FCC427079BEE2_6031_UN" | "NC1=C(C=CC(=C1)C(=O)OCCF)OC2=CC=C(C=C2)Cl" | 21 | "D56BC3D16A92FF3B" |
"F18D5D69234C5EEC_EE79FF9E47B720B8_6031_UN" | "NC1=C(C=CC(=C1)C(=O)OCC#C)OC2=CC=C(C=C2)Cl" | 21 | "D56BC3D16A92FF3B" |
"57426FDBA94BBA46_E2CE09042289C374_6031_UN" | "NC1=C(C=CC(=C1)C(=O)OCCC)OC2=CC=C(C=C2)Cl" | 21 | "D56BC3D16A92FF3B" |
"D634CE868F6C704E_F47A306A7D9EC38B_6031_UN" | "NC1=C(C=CC(=C1)C(=O)OCCS)OC2=CC=C(C=C2)Cl" | 21 | "D56BC3D16A92FF3B" |
"3C4340685454D2B8_80E822BC3B79A2EA_6031_UN" | "NC1=C(C=CC(=C1)C(=O)OCC=C)OC2=CC=C(C=C2)Cl" | 21 | "D56BC3D16A92FF3B" |
"4E4C7DDFA9BB6669_2574916333694439_6031_UN" | "NC1=C(C=CC(=C1)C(=O)OCCBr)OC2=CC=C(C=C2)Cl" | 21 | "D56BC3D16A92FF3B" |
"EF370D1A5C95A123_1E78B7538EB556C2_6031_UN" | "NC1=C(C=CC(=C1)C(=O)OCCI)OC2=CC=C(C=C2)Cl" | 21 | "D56BC3D16A92FF3B" |
"F66DFB54DECCAE9D_D80A716FBA0794CE_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OC1=COC(=CC1=O)CCl" | 21 | "B25AAEEBC18AA91F" |
"02402DC0CD57EA9A_EA75F5F2AFFE8EAF_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=CC(=C(C)C=C1)N" | 21 | "B25AAEEBC18AA91F" |
"9F192F55209354AE_5219756FC441263B_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC[N]1N=C(C)C=C1N" | 21 | "B25AAEEBC18AA91F" |
"D05B1B8554F38359_5A48B246D5643B6F_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=NC=C[N]1C(F)F" | 21 | "B25AAEEBC18AA91F" |
"9686FEF657C3CA28_8A7547DF8C898517_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC1=C(C=CC=C1)F" | 21 | "B25AAEEBC18AA91F" |
"F59838BAED478045_2BB32FEF6A759010_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCN1CCCNCC1" | 21 | "B25AAEEBC18AA91F" |
Subsets and Splits
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