smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC(C)C1=C(SN=N1)C(=O)OCC2=NC(=NO2)N(C)C | 438585127FAC0E4A_0136B2FCAC56B141_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCCSC | B8FE5AB1AE71EFD6_0F18138B34CC5178_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCCNC2=C(N)C=NC=C2 | 6FCD7FC519E97F94_3E6F099CF828C88D_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CSC(=N2)CN | 4381146934AB6722_59C608C6F3F86305_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NOC(=C2)COC3=C(C=CC=C3)F | FE8EED59AA078DF9_206A1120D09D761A_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC3=C(C=C2)OCO3 | 9246D64D816C1E91_18E75EA835D893A3_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=C(N)C=C2)Cl | 92645227F38016F0_7360354BEFCBAD16_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C[NH]2 | 636A5C94B24E8156_BBBA8AE16C07E6B1_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CC2)C3=CC=CC=C3 | 1C04AD89A884C8E1_39BFFF52A2AB74B8_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C)C=CC=N2 | 5C47B783A834A1E9_6F662EE8B8BAB392_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=COC=C2 | F2C9277720B709B7_C75485499C9B7C68_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C=C2)C(F)(F)C(F)(F)F | 4F743ED3EFCA98B8_09CC88865695CB2F_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCCCCC2=CC(=C(C=C2)Cl)Cl | F769B464F71338BF_F6ADF00AEB42A8B5_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C[N](=CC=C2)=O | 9000438BCAF7704B_5FE4F851D501E65A_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCCC2=CC3=C(C=C2)OCC3 | BABC3F8D88736765_45136D2D897F5E9C_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC3=NC(=C2C=CC=CC2=C3)OC | C6AA85F8E92F723A_49800104BE81B4C0_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NOC(=C2)CO | B49B40565D9ECF2C_C657D91C263DA14D_6031_DP | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCCC2=CN=C(C)C=C2 | BA299FE1320011BF_1C1D62335E828AF6_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(COC)C | 4C5962AB1DC66207_68A3FAF45E0CA02B_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2(C)CCOCC2 | 1D90691E68ECDD03_E8319B8513B2C294_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC(=NO2)C3=CC=C(C=C3)F | 56597D9B3556AC8F_B6F8C588B5855063_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCCC(C)(C)N | 1BB8168CF5B4A1A1_75B0EE0DFC93CEB5_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC(=C)CBr | 124BAD213AD2F9CB_A500D6A89BF910AE_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(OC)C(=CC=C2)Br | 5AE9F47A574E6769_870C83DEB4A9F155_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2CC2C(C)C | 9306B33F1B679FAD_AB13F2505076B80E_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC(F)(F)F | C020B1DD6604D5E6_C2154717FFA42F34_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCCOCC(F)F | 802EA15A9231BC3B_01A26AB6FBB7F592_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2CCCN2 | 75FE77813F8728B1_CE9FC79F2B002CDA_6031_DP | 17 |
CC(C)C1=C(SN=N1)C(=O)OCCN(C)C(=O)C2=NC=CC(=C2)N | CF53487FD7322579_2CF736B35615049D_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC3=C[N](CC2=CC=CC=C2)N=N3 | C5692E2C3568C5D9_2F204EFD071D6333_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2CC2(CC)C | 6F0ED6395FDAFA34_95D2A77F3DB57E87_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCCC2=C(C)C=CN=C2 | C19786B13771D000_900A8D564D84C4A1_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2CC2(C(C)C)C | D84E7F244B936A3D_1C89A31E5ED1AE1E_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C=C2)C3=CC=CC=C3 | 76F56C3276C821A2_7F09D649F4B8B314_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(OC(C)C)C=C2)Cl | E6574C57C7C7909C_6CDE5B191B725FCD_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=NN=C([N]2C)S | 38A5B8FFCC110086_0C7B35BC1B91F730_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CN=C[N]2C | E1049DB0DEBE27CD_7710D1928C731830_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=C(C=C2)Cl)Br | 82DB29BAD2C0DA31_294A9E77FEC7EA61_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(N)C2=CSC=C2 | 619FC7BC663317C4_0EC0D167B8386E30_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCNC2=NC(=CN=C2)Cl | E40F5E948E1699C2_660F45DA7D43C35C_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H](N)C(F)(F)F | B10D8F0704EE3678_69D3E37622BED063_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC3=C(N=C2)C(=CC=C3)F | 3A7663E459FAE041_5DED35B72B5DF687_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCNCC2CCCCC2 | F025A0131C9EF2EF_82630B9FE0EFFC30_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCN2CCNCC2C | 4704CA36B2523877_95BCE8A03B7753AE_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCN(C)C2=CC=C(C=C2)N | 0CC62F82E0438C35_508D48A35EDE0B00_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CN)CCCC2 | 7D1569BCF10B1405_5014DB54ECCAE634_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCCC2CC3CCC2C3 | E30D88E3CCA77F5B_736A16FBCEF3EB49_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCCCC2=CC(=CC=C2)C(F)(F)F | F47FF8E8B543AEAA_D8D128F1242F8EAB_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC=CC)N | A32EFB33A7523F48_50AB03AA551CE14A_6031_DP | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=NN=C[N]2C | 29EB4B531D4F24EE_5686AB3AD1DF28C4_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CSC(=N2)CN | 4381146934AB6722_891CCBEF0085EAB4_6031_DP | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCN2 | 2E82440BA133C50A_93AE25BD8D612036_6031_DP | 16 |
CC(C)C1=C(SN=N1)C(=O)OC2=COC(=CC2=O)C | 9412B98FDFCF75EA_759398C4D49DB81F_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCOCC2CC2 | 3BF87994FA011D54_37FAFDAA234B34EA_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=C(C)C=C2)C | 156BEDF0365D0D3E_7B4898832A4B714A_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCSC(F)(F)F | 8BF2EBED0C5A930F_C8B8E5E7740D0281_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCOC2CCCCC2CC | 8F215915B435BFE0_A3A7E82090536F4A_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC(C)C)N | EE071AEA9ADD47F9_12C12169ED4CBED0_6031_DP | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2(F)CC2 | A5BA29F741155514_C0D73507CF79083B_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCCN2C(C(N)CCC2)=O | 8B6CDB2EB08384CF_A71AE4AB98FA7772_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCCCCCCCCCCCCCC | 39F7F8B03C115D54_E72148827119B939_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC(CN)CC2=CC(=C(C=C2)F)F | 9C1AF0D273D5D887_A1444AEE3AE37B3E_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(OCC)C=CC=C2 | 49016E09CD4433E8_245E6564C857441A_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CCCN(C)C2)C | 7455AF71C2135294_3A54120032D98AED_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC[N]2C=CN=C2C | A452C127DF3BECB6_4B54795789843E2F_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2NCC(C2)(F)F | B4DA3279C4900A96_841A118A7B2B5AC8_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCNOC | F6A896E1DC539A3B_C19FA0CE2612A2C6_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCCSCCCC2=CC=CC=C2 | 86959409EB2F0E07_95F6648708325FFB_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCNCC | DC24CCF12E0DF016_F9A9FB7DBC47AF69_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCCCC2=CN=CC(=C2)OCC | 529FDC05CE51B3D2_F8B5C873FAD1B1C5_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]2CNC(=O)O2 | 92D1A9A28B2A84B3_9C666626F7528879_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C)OC3=C2C=CC=C3 | F4E05372AFA1C556_3EA6404BF1BE7808_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCOC2=NC(=CC=C2)Cl | 42917055CFCD6511_9E2CCED28A3C6FD0_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCCC2=CN=CC(=C2)OC | 785D545B1BCA5534_F48F5A9D712E7A8A_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CCCC2 | BFD7F96A270ACD23_D9FFC2FFB965F3FC_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCCC(C)C2CCNCC2 | D430E6CA7F00C07D_C2CDCF328C1C7665_6031_DP | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC(=NC=C2)Cl | 414466952E47C24B_9A4300278858F8E4_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCCCNC2 | 985F1F5411E59873_8A6B347D066041D4_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2CN(CC)C2 | 4AD12B685D6C91B3_95FA5325D1D23929_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CCC2)C#N | BD42CBA1E5C62F1E_7F4DF0D95665E56F_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC(=CC=C2)C#C | 124FE7B8116A14D5_7C710EE403DD9F3E_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC3(N)CCN(CC2=CC=CC=C2)CC3 | 202453752DDABC05_BB26A43550029F42_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC(N)C2=CC=C(C=C2)F | 33FF100DFD03321F_E93CA5BBBED97B31_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCNCC#C | F7A9D47077E1662A_0FEC9D1C3AEF5F0E_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCCC(NCC2=CC=C(OC)C=C2)C3=CC=CO3 | 582EA7E8369EE199_1AC8A181E35AE690_6031_UN | 29 |
CC(C)C1=C(SN=N1)C(=O)OCCN2CCC(NC)CC2 | 38DCCBDA1EC21A66_1538ACA207B18052_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2CN(CC(C)(C)O2)CC3=CC=CC=C3 | D58F0976DA4A8626_F218F10F1F8B3FCB_6031_UN | 27 |
CC(C)C1=C(SN=N1)C(=O)OCCCC2=C(C=C(OC)C=C2)C | 02DC9C851DB8E1D8_84ACF47A17D4CFE2_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2(N)CCCC2 | AB041836979A1788_D217883D09090BA1_6031_DP | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC(C(OC)=O)(C)C2=CC=CC=C2 | DEFDA4B3E824ECD3_43110A1FA0783C0F_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC)NC(C)C2=C(C=CC=C2)Br | C2BB0832EB58EEF5_BDBA21D3004D594D_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2CNCC(OCCOC)C2 | 59D0B2035C9A37E0_3F2B31117FA8FFF5_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCN2C(NC(C)(C)C2=O)=O | 56CC3EF3F38347D4_4319DA23F8566540_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC(Br)[N](=O)=O | 0588EF5459C458EB_47E29115819380AC_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCCCN2CCCNCC2 | E24549457E81CAFD_CD17297D36D65D1C_6031_DP | 21 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]2CC[C@H](N)CC2 | 1DDDA970DFFB0848_0FE9AA00B3574666_6031_DP | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | 2D375B1A934AB318_F25F62B14FA8BEB5_6031_UN | 31 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)NC2CCCC2[S](=O)(=O)C | 4BCF16887F544157_BFB6252D1B92C0CE_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(OC(C)C)C=CC=C2 | E9BD8A34E6F8F375_FEB4D218A8E1B47A_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCC2CCCC2N | D12AE9B586EF714D_F1C1CB1023153593_6031_UN | 19 |
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