smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(C(=C2)C)CN)C | 2C21146DECC38CA8_67869A2F735F83E1_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC(F)(F)C(F)(F)F | 66057CC5BC7685BD_8ABB6630C0E68A36_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCBr | 6E31C6938E9ED9E8_F9F121E20EE6AC5C_6031_UN | 14 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CN=CC=C2 | F918E5607DEBB346_2CE6F2D3249825D0_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C3C(=C(C)C=N2)C=CC=C3 | D8652C52D8D9C533_04DD91FABB4D8804_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=CC(=C2)OC)OC | 50330045F7231834_F3AB640B56F0E58F_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2CC3CCC2C3 | 66B75CAD245C8128_2AE974A400CF4748_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2(NCCNC2)C | 88BC2551B968921B_D328262BDE5E3E10_6031_DP | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)CN2CCOCC2 | 19BE6CECED60226B_4BC52F6499618C29_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2C[C@H]2C | 0A8E55299DA57C99_C4A463B66759E970_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCCC=C | 24C1B54A85FBE390_02D3B79CD7B1564F_6031_UN | 15 |
CC(C)C1=C(SN=N1)C(=O)OCC(COC)C(C)C | F8703146DB2C8362_820F65C5BF50C347_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCCN2CC(C)OCC2 | 4AC7CBE81E452CB2_FFF33CAC624476C4_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCN2CC(C)(C)OC(C2)(C)C | FC8AEB3E2DCE8DAE_660F3B2859C41048_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H](N)CCC2=CC=CC=C2 | 9F94C5EFC3C01DDE_DBF9477CF4B74724_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCC#C | 719BE33FEA8FDF0B_C3DB1DC711A35623_6031_UN | 15 |
CC(C)C1=C(SN=N1)C(=O)OCCCC2=COC=C2 | EFCB8B2F394EB380_D7B68F3A73B7E470_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=CC=C2)SC(F)(F)F | CDCEB6A76DB1ED0C_214D90D677F4F4D9_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCCNC2=CC=C(C(C)C)C=C2 | 3C097A1485AFAD49_D6196F1E50E1754A_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCCNC2CC2 | 45437334F2434E9E_B3B5C9C75D772D66_6031_DP | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(OC)C=C2 | 07B2CF7D6CC238A1_439C8E3AE6C743E7_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2(C)COC2 | 316DEFEEDEFE66B0_DB3704EE470AC0D8_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCCC(NC)=N | 070B6C7B22791202_2D5AB7285441CC88_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(N)C=CC(=C2)Br | 3137B0C6DCD86F64_8595FC04E597B56E_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C[NH]C3=C2C=CC=N3 | 077A750FB74EEA50_6E116F0BFDDD92D3_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCNC2=CC=C(C=C2)C(F)(F)F | 6A659EAFCDC5528D_AD4CC384D2654FA0_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCCC#C | BC2FA93048F4AD17_2565B8F0F1D949D2_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCCCCl | 2B3361B85DCB6E53_D9B16E1BD1A64CEC_6031_UN | 15 |
CC(C)C1=C(SN=N1)C(=O)OCCN2CCOCC2 | 03732EDCF6F414AC_67B6E786AD092748_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=CC=C2)S | D6A4F32D4375B11B_BCF8148C4BC991E3_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCN2CCCCC2 | 09A284C3007EAF58_0893DD2AE5139221_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCCC2=CC=CC(=N2)C | 3FF995072F7D27F8_1D95772727595D52_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H](N)C2=CC=C(C=C2)Cl | 8583A6DFB20662C9_4D59856F17E38D15_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC=CC=C2 | 0F6EF1A858CF711F_7DF7001E52BF26B3_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCCC2CCCCC2 | B31B58444C92C951_D45BAEAE33644C98_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=CC(=C2)OC | A4CA96763F408CD3_05E8C063CC0623C7_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(OC)C=C(C(=C2)OC)OC | 83C1300799439958_E3407170F28CCE1D_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(C)CCl | E4BCACF527B25BAF_39A84F1AA0C66664_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCCOCCCl | AF5C4D678A5847B5_1C1E8F02218D817B_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2CCCO2 | 5603666B2DFD63F8_4D2E9CB95BFFBB04_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(C)N | DBC4C255613FF287_733FAF0E3E32EFD7_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCC(C(OC3CC2CCC(N2C)C3)=O)C4=CC=CC=C4 | CE77896F155F2EC8_C9FA464A5DDDA32D_6031_UN | 31 |
CC(C)C1=C(SN=N1)C(=O)OCCCC2=CC=NC=C2 | AA49B64029FB2734_6EA61285B6F1D4AC_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCCN(C)C | 06F21E4D05C22B6D_A490B6533A8554B9_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCCCC2=CC=CC=C2 | 3C1A16694ED66CAD_53418B4DF86F46E0_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCC2CCCCN2 | E6C1AB86FDA21201_C6E20BD258248556_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCOCCN(C)CCN | 2E71F2CF3F139E0F_87E4F0C18D381988_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCC#N | 1AD3CB5F7BE67917_774BE08E92C16A43_6031_UN | 15 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=CC=C2)F | 81AE92D6927A3589_248D053AC8446DD1_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2CC2(C3(C)CC3)C | 2BAEC267694853A3_CADCF3476CC22ED6_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H](N)CCC2=CC=CC=C2 | D1AC02E9D84C615A_7F6488F44ADAF635_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC23CCCC2(OC)OCC3 | 3BBC511B15F11C5E_6A9271E499E15B0F_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC#CC2=NC=C(C=C2)OC(F)(F)F | 6F55E589458414A8_F07BF789C4FF88C7_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCCCCCCCC | 884D3546FBB83AFC_ECB811453A114925_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCN2CCNCC2 | CAB4EE6813B99F07_CCA5AE3215048D8D_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=CC(=C2)O | 857FB6CF76731018_2BE696143128E40D_6031_DP | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCN2CCCC2=O | 9AE4788C3CF30742_DF5C61D9B0E58C3B_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCOC2(CN)CCC(CC2)C(F)F | BC94B690021C90B3_2168CFCE02CE53C4_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCCN(CC)C2=CC=C(C=C2)N | CC335F19657FD357_211335F12D9047B4_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC3=C(C=C2)C=CC=N3 | A77B4C6ACF45EE2B_516C9F0DDAF50963_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]2C[C@H](N)C2 | 53606EAF0295D286_97FB3A10C2B3A8DF_6031_DP | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC23CCC(CC2)N3 | 1BBA32519D2D6F5D_C1439987EB0E3AA0_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CN=N[N]2C3=C(C=CC(=C3)Cl)Cl | 50F6B66FF6D7A123_0FE7F096938D0EF4_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCCNCC2=CC=CC=C2 | 9AF27D781EB60B71_F89C9313B9DE5F2E_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(OCC)OCC | 5DC2DF9D36BC72FE_84C2853289037EF4_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C[N](N=C2C3=CC=C(C=C3)Cl)C4=CC=CC=C4 | 6BDDEE0BD1902151_F589F5ABDB4184D7_6031_UN | 30 |
CC(C)C1=C(SN=N1)C(=O)OCC2CN(C)C(C2)=O | D2C234FAC4262D3F_C673357425F3EF90_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC(F)(F)C2=CC=CC=C2 | D1906ABCE21B7D9C_282685C01DCF2A75_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCC(C)(C)CBr | 5ADFD3560CEB2307_877CAB381E2FEA3F_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=N[N](C=C2C)C | 32692BC6CA6D01B3_F6C2471394BBE312_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC3CCC2=C(C=C(OC)C=C2)O3 | B9E11D43468960E8_0F31CE1FF0D6304A_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C)OC(=C2)C(C)(C)C | 42B6AD1D197B0059_90D188D9DBE7007E_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2C[C@H](OC)CN2 | 4B5D989E0E3EECDB_512107DFDC76E301_6031_DP | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C(=CC(=C2)C)Br)C | 61C7BD3ABD1F59BC_8D8E850DE597DC91_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC[N]2C(=C(C(OCC)=O)C(=N2)C)N | 4B1C3E15499658C8_179543967BDAE765_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCCC(N)C2CCCC2 | 1257F02306BF23D6_FF654AAE6983F1A9_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]2[C@@H](N)C3=C(OC2)C=CC=C3 | 2FFB42CCFC84B2E8_D3BD92A486E74E01_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]2[C@@H](CCNC2)C3=CC=C(C=C3)F | FAFD4C0432F8DB8E_8B111DA86232E9DF_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)OC(=O)C(C)C2=CC(=CC=C2)C(=O)C3=CC=CC=C3 | 8E2C7F96C77B8E2A_14DEA57E432236C7_6031_UN | 33 |
CC(C)C1=C(SN=N1)C(=O)OCCN2CCCC3NCCC23 | 84410AD7930782AC_C93EC0B3D51DBC0E_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC)CN | B94005C774BFF24B_B1307CD33F4143CE_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC(=NC=C2)C3=NC=CC=C3 | 71F5BBF435EDAA13_538B9C12F2230935_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2C[C@H](C)O[C@@H](C2)C | 38B80D497DD5EF17_A070C4E72BC570B4_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=C(C(OC)=O)C=C2F)F | CBC8C6F4AA8BAE9E_8E54F7FDA6B3B171_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC23CC(CN)(C2)C3 | 38CDE94DF8534D9A_CBCA02FD80EA98D5_6031_DP | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C[N](N=C2)CCF | B4EE4774E04E991E_9EDA6DE9FFC4986A_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCOC2CCOC2 | BB04C39B82D09535_F17CBBBBDC768404_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]2C3[C@H](N)CC(C2)C3 | 1E06061418C062C1_909AC3310EDECE55_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCC3=CC2=C(N=CC(=C2)Cl)[NH]3 | 0E45353892603F3E_FAD983A9DABAFAEA_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC[N]2N=CC(=C2N)I | 7BE645322F1C66A8_1AB093E02991A811_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]2C[C@@H]2C | 1DDD704EA364C2B1_F6658AB13F52FDDA_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CCNCC2)C(F)(F)F | 6450C22FCFF262D3_2BD0F66AF6861F17_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCC(O2)C(F)(F)F | 531D2CF0EF8B9272_DB21EE276D5D677B_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NN=C(COC)[N]2C | B68F98099105F4CC_FB4ACD9B94EDE6DC_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=N[N]2C3CCC3 | 9B9CF9F4364F197C_711D675406AB620D_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(CC)ON=C2C | C04F1102237A641C_55689B3C851D9418_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C[N](CC)N=N2 | 93FD2836949084F0_D916D3C9D0E9415F_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CN=C(CN)S2 | 11C92C3857D41FE5_CE3C6655DFF833CC_6031_DP | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C=C2)CC=C | 2CE2397220BFB0C6_9C819862C2CFD629_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CSC(=N2)C3OCCO3 | 7D4AD15FA9FCF6BF_06FCD80DE0057662_6031_UN | 22 |
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