smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC(C)C1=C(SN=N1)C(=O)OCC(CCN)(C)C | B81BA6E0DB1619C1_C5115C3D88F72637_6031_DP | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CC3=C(C=C2)CCC3 | 079581EA17CE63F8_4736EC6BDD04A643_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(N)C=CC=C2I | 6A1DF3022B072E1E_1DDE5455415582C7_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2[C@@H]3COC[C@H]23 | AEAF1DFBA1E9AAEA_6097390159DB144B_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=CC(=C2C)OC | B4130C5BEFB6FFE4_057DAEC5522DE660_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CN=C3C=CC(=C[N]23)F | A697EE565B6899CC_3F255BD1F6945A20_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2[C@H](C)CCCN2 | 4C0A39256A661A70_FBCDCE9E6B75FA0A_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC(=NO2)C(F)F | BC898048BBC98F00_516DC5ADB1F0D253_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NN=C(S2)C(F)(F)F | 7689CFEE2EFD4E1C_15D9E8278747E10E_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC23CC(C2)CO3 | A537A5959A7B956E_BE874C99ED39F9DA_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCCC2=CC3=C(C=C2)OCCO3 | 047ACC4965B74871_433B16CE45817837_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=CN=C2)Cl | 27AABD8CAC33DE5E_86147C51C5A308A5_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]2C[C@@H](C)NCC2 | 010A693C3F4EA2F9_13DABDB073FBA1D6_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC#CC2=CC=CC=C2 | E82F827DE9456B85_7F2F704EF4B03DD8_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CN=C(O2)C3CC3 | 7229042647BF5C87_AA52BE133E8795A6_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2COC2 | AB94977E8AF9D582_5CDB364E34297874_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCCOCC2=CC=C(OC)C=C2 | F4414CD68B62A61F_B83D1EBAD2045FD5_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=CC=N2)Br | 3CD0422AB774F6ED_60706216FE60629B_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCC(N)C2=CC(=C(C=C2)Cl)F | 29F0FEC75936D4BA_D2A1E2B80D37B6A1_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)C(C)(C)C | 694313997339FE27_5B3E15035EC6AEE8_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC3=C2C=CC=CC2=CC=C3OC(F)F | 2D28F41A18271F2D_F4D995262F778363_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC3CN(C2CCCCC2)C(=O)C3 | 364B80BBF41B6CA5_4090838D796AFFB4_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2CN2C(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5 | 193E917A736DFAEB_7F95367E701817C5_6031_UN | 34 |
CC(C)C1=C(SN=N1)C(=O)OCCC(CCC)N | 1C0254B0A41646B5_F4C1329DBC05E46F_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2(C(O)=O)CCOCC2 | 061172C82B15A44C_2BB0B077D5C33590_6031_DP | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CC(=CC(=C2)OC)Cl | 04D9C08B22B0DDDE_1359C2AA4918663D_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCC[N]2C=NC3=C(N)N=CN=C23 | DDD5C0EECDBAE388_F3D6E4A5B7715D83_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=CC=C2)C3=CN=CC=C3 | 5EB85BA72FB328D9_570AC2CF8A5C8B96_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2[C](=[C]=[C](C)C)C2(C)C | 67B8BC538F99C74B_A7B3A965769B6BA7_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC3CCC2(CCOC2)O3 | A6A07B62F5090589_3B63C622C5E14607_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC#CC2=CC=CC(=C2)C(OC)=O | BE5DD44A3F641067_62B03861ADAF265B_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCN2C=C(C(N)=NO)C(NC2=O)=O | CC1C5AF3FF572B11_AF13185A9DFBC796_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OC[C@]23CCC[C@H]2CNC3 | 336430AB7D90FD83_CD9CA92EBD79002E_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC3CCC2(CCCCC2)O3 | E4626F6EE7E3D3F1_2C24311C5BB4AB9A_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H](N)CC2=C[NH]C=N2 | 34D015E57A17E49E_E2D10BDF3DDD875E_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CC=C)CCCC2 | 3132DB46A71E220B_95666FFC76BE3E51_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCOCCOCCC#N | 4F23DDE2EBB4BAFA_618C7C7ACA1D7857_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=N[N](C(=C2Br)C)C | A4B9EE56E8369CB8_3D5897924FCEEAF5_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC3=C[N]2CCCCC2=N3 | F1DBFB1CAFEEFE93_70902C64DCFEA02E_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCC(CCC)C | E68B1260338729F7_64710F65384EFC67_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CCN(C)C2=O)C | E0E41A0837CF22E5_0A09DDC625B090B8_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC[N+](CC)(CC)CC | A7F19BE71CEC68D7_12DEB55F6D5925A5_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCOC2=C(C=C(C=C2)Br)Cl | C12191A25E501E61_16075C02B2820137_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCCC2CCCNC2 | B40BD7D6B7FD98C7_E34850861F379FE1_6031_DP | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C)N=C(O2)C3=CC=CC=C3 | 6B6DCFCC93040FB3_4BC386A44517EBF5_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC(COC)(C)N | A9FBCBF2E9869E4C_D619E9A66D1DFC4B_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=C(OCC)C=C(C=C2)Br | C6CC1171472267D7_0AB90AC1FF394443_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCNC2CCCNC2 | C633258F0564DED2_87E48682FC35000F_6031_DP | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCCC2OCCO2 | 05CE47E4147BE8DF_091B3CE611E739C3_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCSCC2CNC2 | F412B94DEF5E3CA8_10F1DF090388CC2A_6031_DP | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC3CC2(CCN2)C3 | A84354CC3FABA438_3B07EFD6A83831D6_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2OCCN(C(C)=O)C2 | F080692653B2D812_445E6BF3313C451C_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CC=C(C)O2 | C13EF63E7085BCC0_E6EC6C8E777C68CE_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=NO2)C(OCC)=O | 77A1B02E33E0ACE5_ABAE888CA63B3A1B_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CCCC2)C(F)(F)F | A407E090FB876725_C342FB8EF60FD179_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2N(C)CCNC2 | D615A4BF5809F3B5_BCEC8F9D022EE6D0_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CSC(=C2)C(F)(F)F | EAE38C06035D61A7_804159B910629673_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(F)F | BE6BA0409A1247A9_134A57BC54A01D0F_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCC2CN(CCN(C)C2)C | CB2962BDBA4762A7_FDD3532FF5E66F24_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(N=C(OC(C)C(F)(F)F)C=C2)C | DDACE36BAAD6C108_86730FBE6284E9A7_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC2CC(C2)C3CC3 | 9917DCC2799482E7_FD5489CE152DA43B_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]2CC[C@@H](C)O2 | 38029367A775CA4D_D52F238FE2D462CE_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC[S](OC)(=O)=O | DC8F95949C4640E8_64088F4D7C7FB277_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=C(C=N2)Br)F | D4FA524B5840E6B2_9CB0A6A0F2305256_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCNC2CCNC2 | 9F085FDB8DD33305_FFB2F2159D3EBF9A_6031_DP | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2(N(CC(OC)C2)C)C | CC8AEBACF5FBFAA8_C452617BE38A7EB3_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC3=C[N](CC2CCOC2)N=N3 | 8CE1B9E203F1C37A_79E8B5A9E5525A2F_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=COC(=N2)C3CC3 | 6C54B8EA8CEC692E_7B9B609FFD4FAB56_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(N)N=CC=C2 | 3E0FE263816B1A62_30CB68BFCC4B7EF8_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCC2(N)CCCCC2 | FE902062D8614728_3B49F7AFB020ABB4_6031_DP | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NN=C(N)C=C2 | 73332BAD9A74570D_51ADF9248372AFD8_6031_DP | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(N)C2=CC(=CC=C2)[N](=O)=O | 27585C0EA33E84E2_FC8080D592C6E3AB_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=C(C(=C2)[N](=O)=O)F)F | 4DEFE76790505763_07257C6BC0F1272E_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2CCCO[C@H]2C3=CC(=C(C=C3)F)C(F)(F)F | 08BC6BA860EC52DB_DC494B0C98D14D58_6031_UN | 29 |
CC(C)C1=C(SN=N1)C(=O)OCCC(C)C(F)(F)F | 0283403236601116_5B04A388EA77126D_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC3=C[N](C2CCNC2)N=N3 | DF351E6F9D6183EE_B658B4E0584510B3_6031_DP | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC(N)(C)CC2=CC=CC=C2 | 1AB82047FBCF2567_A7B62B323F9C72E3_6031_DP | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C(=C(C=C2)Br)F)F | D992CEE2A6887CFD_62EC6AF68577DF79_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2CC2(C)Br | BC5D153DABD679B3_D2649CB940CFAF5C_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=C(C(=C2)F)Br)F | 66A8D8DDEEA0A8E7_227B8231FF97ECE1_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2COC(=O)C2 | 4EEF35B7515CFC28_E141D2C023A76758_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2OCCC3=C2C=CC=C3 | ADCCE371F04D6B0D_17CF4C86D5708481_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CNCCC2)C3=CC=CC=C3 | D2B32A12FB700442_FA76B0B9A0DC590B_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC23CCCC2OCC3 | E8D7A50E82C69FC3_BE5068EF01F3C034_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(N=C(C)C=C2C)C | F81F3B9C1040DCCA_F6A0FB2568BF7AFE_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC=CC2=CC(=C(C)C=C2C)C | 7E44495B62ED0938_273CC696E5604327_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC(N)C2=CC(=CC=C2)C(F)(F)F | E814B0B30901962B_974DCBE5C78D8CEB_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]3CC2=C(C=CC=C2)O[C@H]3C(F)(F)F | 27D520992BBDD400_4749428144F61071_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC3(C)CNC2=C(C=CC=C2)O3 | 40A7125F3CD6F76C_09B895997D08A0C0_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=NO2)C3CNC3 | ED6E4F156602DDBA_A7BBBD4B1F1E1F78_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2C[C@H](N)C2 | E9890E77CA882E33_8FC827E41BDB7545_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C3=C2CNCC3)N | 31468FC80C319E6D_D0C3048A0659C0E1_6031_DP | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC3CC2(CC2)CO3 | 753392B3251C58B2_247CD84638EAAECA_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC(NCC2=CC=CC=C2)C3=CC=CC=C3 | 36474D078718C578_99BFDB3E81306402_6031_UN | 27 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CSC(=N2)Br | 42DB8E13409F32C1_9D7588BE5A432449_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2(NCC(OC)C2)C | 875351024FC8D561_5E51B27C2EDEB25A_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2(NCC(OC)C2)C | 875351024FC8D561_2C0573CF27A18BC1_6031_DP | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=N[N](C(=C2)OC)C | C999C7A2AF1EC6A9_4AF4C8C6B123107E_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CSC(=C2C)C | 50673A9B7E35E343_0B2E39FADDB91353_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C=C2)CC(F)(F)F | 93AC94B0ADA87AF8_485CD8A4E3DFC607_6031_UN | 23 |
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