smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(C)C#C | 368BEC8004F1DADC_FB77E82F204011B6_6031_UN | 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(N)CCCC3CC23 | 472BCF88B1CBE3E4_8A6C1567AB7B31A9_6031_UN | 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOCCOCCOCC2=CC=CC=C2 | CC3740B03F76E7EE_6B28D76809A6FE9F_6031_UN | 29 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NOC(=C2)C3=CC=CC(=C3)OC | D5A8B1CF2F4725D3_91CE2F7C8A9A0CEB_6031_UN | 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC3(NCC2)CC3 | DC33D76E495A9C5C_0289DB65FE38FA17_6031_UN | 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC3(C2)OCCO3 | 7A2C7D7D5B398DD1_71DE2138C4DCDA89_6031_UN | 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNCC2=CC=C(C=C2)F | 5440FD7E73372B50_9035D7196793DE34_6031_UN | 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(C(OC)=O)CC=CCO2 | 0674080CCF41E60C_597BC674C534B658_6031_UN | 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C(C)(C)F)N | 8D7614B4D28E3173_D89C1337318A5EB4_6031_UN | 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC(=O)N2CCCCCC2 | 2F3EEE69EA90F305_AA34AD2E26000764_6031_UN | 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(C)CO2 | 4EE634D785E1376D_C7003FED4E526487_6031_UN | 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=C(C=C2)C(F)(F)F | C8D83DD53F5064C9_DD2F5383BC6B94F0_6031_UN | 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CNCCNC2 | 2DFAA7BBFA0DB492_8E9F50AD65BA3B69_6031_DP | 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(COCC(C)(C)N2)C | C417EC30D1CE5995_FCF386F532949CA7_6031_UN | 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC23CCC(CC2)NC3 | 6276B6710E9FD428_C33194ED7328599A_6031_UN | 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3CCC2=NN=C[N]2C3 | 6C80BDD52C3518C3_8ED08417F88AC722_6031_UN | 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(C)CNC3=C2C=CC=C3 | 0CFFABF87655D4CD_EAD5F77425399CA2_6031_UN | 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=CC=C2)C3=NC=C(C=C3)Cl | 7431F3B854E84F82_F4D2B5B79691CC02_6031_UN | 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3CCC2=C(C=CC=C2)CC3 | B8DF45BBD6E5FD5E_1F0BA23C93C29340_6031_UN | 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(C)CCCCC2(F)F | 1F00CEE1EE8F373E_B95AEF7430480CA3_6031_UN | 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(Br)CCC2 | 4E6F6F6B7ED24FB7_6DADAD1399C14944_6031_UN | 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(C)(C)F | 8A2F15A8AA128FBC_757CBD364061D927_6031_UN | 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=NO2)C3CCC3 | 0B557104C2B40DAC_B18C20C9468E2F9E_6031_UN | 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(C)C=C | E6C862090A0D4793_6E23D3CBA100EBFC_6031_UN | 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCNC(=O)N2CCCC2 | BBAB67CE67B524E6_E1FAEA7A427F00C5_6031_UN | 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCCF | 7A351633A03ED412_F99120984CBA0A16_6031_UN | 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CCNCC2 | 7F366990E0D21FC4_BA28166148DD7F27_6031_UN | 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(SC(=N2)C3CC3)Br | 9E6018969FC36E6F_31B13F6147DBD666_6031_UN | 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3(C2=CC=C(N)C=C2)CC3 | 50D760D6B2F95986_08E744D95A219585_6031_UN | 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CNC3(C2)CCOCC3 | 2B46408CF21DBFD8_22F799983DABFB67_6031_UN | 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCNC(=O)N2CCOCC2 | FC2FE765C7DDBB20_5B43DEB297CC8CFB_6031_UN | 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(N)CC=CC2 | C667C6F74F35BCFA_00AA790BFE576E29_6031_UN | 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=CC=C2)OC(F)F | D290E986804CEA1E_2E6D88CB64720757_6031_UN | 24 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H](CN)F | 01BE0EC798A1E508_6E2B667C81E67F66_6031_UN | 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=COC(=N2)C3=C(C=CC=C3)C(F)(F)F | 9B179BCD4B26D9D3_F8078EB7BD9CB0AA_6031_UN | 29 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=COC(=N2)C3=CC=C(C=C3)C(F)(F)F | 77B040AA857EEA27_787D8F3365014039_6031_UN | 29 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CC(OC)(C2)OC)CN | 7597C36F2AC33E16_FAE6EDE25F584411_6031_DP | 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CCC2)C3CO3 | 38D79CA3A9B95C7B_CB7AE70798CC2529_6031_UN | 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CCl)CN(C2)C3CC3 | 595684F702C9C836_9F61C06212A2B9C9_6031_UN | 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC23CC(C)(C2)OCC3 | 2D28B9CF7BCEB259_AB407767325835B4_6031_UN | 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=C(C(OC)=O)C=N2)C | 5DB526869E44A2BA_D99BB5EA565C80BD_6031_UN | 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(C)SCCC#C | ED5CD32F63994FA6_823BA4ADB8B15D10_6031_UN | 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C)N=C(S2)N3CCOCC3 | 785BDF96E05F2402_BAB8CC5489509463_6031_UN | 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC(=O)N2CCCCC2 | E33303981B57DAA2_F830252A086EEBB7_6031_UN | 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOCC2CCNCC2 | 97B2B37C516FB103_4B0472ECCB43EF1A_6031_UN | 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=CC2=CC(=C(OC)C=C2C=C3)OC | F9AA2122081E11A2_15AACF56E9E670C8_6031_UN | 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NSC=C2Br | 8DAC2C87B63162A4_5AE5264367D6EDEE_6031_UN | 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC(C)(F)F)N | 69C18F11AA98623F_F6C0FB51E7A36B4C_6031_UN | 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=C(C(OC)=O)C=C2C | 98C855B7A9ACF8E0_FF16C7B245C04A7A_6031_UN | 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3CNCC2(CCC2)O3 | 473EF94CDC6D2C6A_B295181926E80B7D_6031_UN | 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CN=[N]#N)COC2 | 8C02A73EB45725B2_52A2235698F2E7AC_6031_UN | 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC(=O)N2CCCC2 | CCB6247E5C23649D_15F9F514BCC4504D_6031_UN | 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N=CC(=C2)Br)OCC(F)(F)F | 0FD7868258E6C5E3_C1DBCC99AC073DB7_6031_UN | 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CSC)S | AD841647F0BD6C01_FD2C7A562BC057C5_6031_UN | 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=NO2)C(C)(C)C | 65431EB7F2C98F63_20391815394D03B7_6031_UN | 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC2=CC(=CC(=C2)Cl)Cl | C5673473D69A947A_C98B90FDCD457DBF_6031_UN | 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2(CNC2)CN | 1FB303CB31A84501_F2C7CEF41DA8CEF3_6031_DP | 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC=CCCl | 3B4929DB6800ACE6_24FC69E9D9280B69_6031_UN | 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2OCCCO2 | 1F2CDAB1E3818A63_DB8797CFC85A251F_6031_UN | 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCNC2CCCCCC2 | 7D7240C6D797455A_A6EE51B30FFE1116_6031_UN | 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC=C(C=C2)OC(F)(F)C(F)(F)F | A24B6192EEA877F2_112F2DC396FFEAD3_6031_UN | 28 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@]23[C@](C)(C2)CNC3 | 3F3D758741761E29_B4FA41DB5AAB281F_6031_UN | 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC(F)(F)F)C2=CC=CC=C2 | FF27A4622BD167C5_7EBBA7F8578242A6_6031_UN | 26 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C]2(NC)C[C]3(C2)C[CH2]C3 | 177B82DD2F3A6274_F497C1727429D8C4_6031_UN | 23 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]3[C@H]2CCCC[C@H]2[C@@H]3N | 735B7306EA0413D3_CEEACB1D5C8E79AA_6031_UN | 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(C)CC(=O)C2 | E78861836C3B65DA_EC4DCEE1D062B62A_6031_UN | 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=C(N)N=C2 | 3BDAEA6180EC8277_93565BCE1B44050A_6031_UN | 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(C)COC(=O)C2 | B815E76AED2D12D5_B6182008A18D3CDD_6031_UN | 21 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2C[C@@H]2C(OC)=O | BDA4F1586A12950F_A709D718E059D74C_6031_UN | 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CNC2 | DEC02A43724B314D_2F46812F57FC8C82_6031_UN | 18 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2CCCN2[S](=O)(=O)F | DE0A227557104720_19793623FDB431A8_6031_UN | 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC3=C(C=C2)CCCN3 | 5C86751B1ABFC3E2_AA3013E321537548_6031_UN | 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC#CC=C | 60CA9E8533C8EE47_F758D7CAF24D87CD_6031_UN | 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=CC=C2)C3=NC=C(C=C3)C#N | 0A4C15772C421F7D_E0D81F92BCF12532_6031_UN | 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=C2CCNC2=CC=C3 | 37DDCC6BE8DAD970_9448B11CC2FF3862_6031_UN | 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC=C([N]2C)[N](=O)=O | F0D52BAC0B5764E8_7DB6CBA52C3A4FAA_6031_UN | 23 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2C[C@](CN)(C2)F | 74C78178AF6B5AB3_2846F113C32D4030_6031_UN | 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(CN)C2=CC=NC=C2 | 08A6EBEE2404914A_D185661549014EBC_6031_UN | 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCNC(C)(C2)C | B308CBC12CD3CBC9_68B907D5FAF18AAC_6031_UN | 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(Br)SC(=N2)CC | C11C51F6B4AD738F_AB28E357C95990C8_6031_UN | 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCNCC2N | 5CD188EA5FA57870_2AA404E67B79DB2B_6031_DP | 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[C@H](C)F | 9835D7F0FDB353FC_1A5965179B3E1A5D_6031_UN | 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C=C2)OC(=O)C=C | EE582678C5F1F019_422DCD2A0CB095E1_6031_UN | 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=C(C=CC(=N2)C)Br | 11EA2A79F72D54C3_9A7BC63728C98FDB_6031_UN | 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NOC(C)C2 | C21B5FDBAFEAD8C8_EFFFBA7CD8BD6FBA_6031_UN | 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC=C(CCC=C(CCC=C(C)C)C)C | C4FC2DA3B7F749DD_42879F3F293B36CA_6031_UN | 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2C3(CCNC2)CCC3 | 3AB9C0635F6512E4_EEE8E2BF89D7FEB6_6031_DP | 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC23CC3 | 4877B96E1C9D9221_323040786AEC6636_6031_UN | 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CC(C)C2)N | 423A3942EB6B4B04_0169E98A2F1D4E3C_6031_UN | 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=CC(=C2)[S](C)(=N)=O | B18EEAE96AB4F237_59B915A2AE4DFE85_6031_UN | 24 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2[C@@H](CNC2)C3=CC=CC=C3 | B13B0D64F493A164_49CCC01CC17F1F01_6031_UN | 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC23CC(C2)OC3 | E9498C35EEF8354F_2A19E16061080F7E_6031_UN | 20 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2CNC[C@@H](C)O2 | 2E1FA9077011018F_CE9551168682F245_6031_UN | 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CN(C)C)(F)F | 2496AAAF24D2D807_FD180E98C8ED69F0_6031_UN | 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C)C(=N[NH]2)C3=CC=CC=C3 | 7ED3095F5973192E_A6CF916EEDB83509_6031_UN | 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(SC)N=CC=C2 | 52E7CF94A1C6A30D_F3BAE91F86A031D5_6031_UN | 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CCOCC2)C3CO3 | 945CB9B379979BE4_13B9190EC917D9AB_6031_UN | 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[C@@H]2CCNC[C@@H]2C=C | FBC0CEC620CEB479_894214D55B7B19EF_6031_DP | 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2C(CCNC2)N | 1EBF7C8B0029E47E_A569E252AB65FAD1_6031_DP | 21 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]([C@@H](C)N)N | 65944BF17007544F_5E76960BF0767DB7_6031_DP | 19 |
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