smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3OCCCO3 | 2C2D7D1A8883D095_78011274082FDC86_6031_UN | 20 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCCNC3CCCCCC3 | 0AD45880588E1679_0568D408CF8BE88F_6031_UN | 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NC=C(C=C3)OC(F)(F)C(F)(F)F | 51B72E201FC143C0_B2A9A878568A134A_6031_UN | 28 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@]34[C@](C)(C3)CNC4 | 818EAB7503CD31B8_177CC4609ADED186_6031_UN | 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(CC(F)(F)F)C3=CC=CC=C3 | EE90A1C2430FEA9B_DD3D224397F7BB3F_6031_UN | 26 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C]3(NC)C[C]4(C3)C[CH2]C4 | 4B1DCCD40037A990_571144C9B45C215D_6031_UN | 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@H]4[C@H]3CCCC[C@H]3[C@@H]4N | 6136C16241B5F32C_6D6C4EA69CFB8033_6031_UN | 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(C)CC(=O)C3 | 0E3EC0B83FB9C0A8_4FCB4B5A10174FB3_6031_UN | 20 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CN=C(N)N=C3 | CBE86FCB42415B5A_30D0DE75DB31FC93_6031_UN | 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(C)COC(=O)C3 | 5BFEBC7257FCBC2F_159EA5B361F8C544_6031_UN | 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@H]3C[C@@H]3C(OC)=O | 2005FA55F2EF1E33_048F52A3202C2ED5_6031_UN | 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CNC3 | 1E7366D308938900_8CC004949789751B_6031_UN | 18 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@@H]3CCCN3[S](=O)(=O)F | 0BC5824FCA6632B0_BAFFB3983DC1C831_6031_UN | 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC4=C(C=C3)CCCN4 | 463D996544D0A010_09B69658E1268CD1_6031_UN | 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC#CC=C | E29EED56E443AECA_54DE527132387E54_6031_UN | 18 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC(=CC=C3)C4=NC=C(C=C4)C#N | D100CD2F654F9EA6_435E9A297C84DCAB_6031_UN | 28 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4=C3CCNC3=CC=C4 | 77AFDB9EBD994C6A_37CE34A7028AC1FB_6031_UN | 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NC=C([N]3C)[N](=O)=O | A63C07E8AC07AC1B_DE304E1EEC4FB633_6031_UN | 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@H]3C[C@](CN)(C3)F | 8C744BD109E98717_8BC074A80358B9A9_6031_UN | 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCC(CN)C3=CC=NC=C3 | A75D33FF77B411D6_7203E3AE8974B725_6031_UN | 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CCNC(C)(C3)C | AC503AB893127083_CB3F826E3A847335_6031_UN | 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(Br)SC(=N3)CC | CE634B09CBFFB456_08AE66EC092C6951_6031_UN | 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CCNCC3N | 4C3E31EB224D28A6_8922815DBB0C22B2_6031_DP | 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC[C@H](C)F | 92A9F8D4EF1A517C_B9DFE0AC5B4BE3C4_6031_UN | 18 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC=C(C=C3)OC(=O)C=C | 3CC002812708D437_E1AB4891CCC56C78_6031_UN | 25 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCC3=C(C=CC(=N3)C)Br | 3D038D38B8B39089_39FD438CE8BC7642_6031_UN | 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NOC(C)C3 | 1383E461E6BF4DC9_4C793FC718C89623_6031_UN | 20 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC=C(CCC=C(CCC=C(C)C)C)C | 656EAC5F6CA561D5_E1011A84E94ECF53_6031_UN | 28 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3C4(CCNC3)CCC4 | 5372C57BB27D02A9_4D6E670449A2072F_6031_DP | 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CC34CC4 | 336CF0B46D4EE98C_91B6C5C3AA999FAF_6031_UN | 19 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(CC(C)C3)N | 15C6AE728F7C11AA_A2EF6C31EF68B7A5_6031_UN | 20 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC=CC(=C3)[S](C)(=N)=O | 0FC9648ADEA693F8_FA3F90196E38071C_6031_UN | 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@H]3[C@@H](CNC3)C4=CC=CC=C4 | D73D4020A80FE115_EA4A45A7010AE698_6031_UN | 25 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC34CC(C3)OC4 | 38C5E197C21B7DE9_899F64DBA17DF6E7_6031_UN | 20 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@@H]3CNC[C@@H](C)O3 | 0047895939A69E13_6D13D4AD46F70BDC_6031_UN | 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(CN(C)C)(F)F | ACB3CC384CB1D8B8_5E9E8B2308989069_6031_UN | 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(C)C(=N[NH]3)C4=CC=CC=C4 | 119925A3770BA365_054914D52DCDCC90_6031_UN | 26 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(SC)N=CC=C3 | 7E134C6A7A7FA4B2_503C6CA446D5C84C_6031_UN | 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(CCOCC3)C4CO4 | A184DB6C2B24C97B_B03F9CB509622032_6031_UN | 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC[C@@H]3CCNC[C@@H]3C=C | BF58633D2E864C57_2AC4916E9B0EE076_6031_DP | 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3C(CCNC3)N | 0B760AA125A15639_06EF67E96B100348_6031_DP | 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@H]([C@@H](C)N)N | 7FEC8573607C1049_FDF013B03003842E_6031_DP | 19 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CCCCC(F)(F)C3 | 43DB27215FA19F55_0E6171BCCE44E874_6031_UN | 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCOC3CNCC3 | 8F88FD96507CCA72_7776F761C25C5CBA_6031_UN | 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(C)C(=O)C | 4FE5D042F91534EA_A470A2F8183B476B_6031_UN | 19 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCNC3=NC(=NC(=N3)NC(C)C)Cl | 18FEB06F6A95B840_964AFC82C07A655D_6031_UN | 27 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4CCC3(CCCCCC3)O4 | A29017582597B82F_C3D6B3D70975C646_6031_UN | 25 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC=C(C=C3)NC(=O)OCC=C | F4868B966ABE7039_89F63DFD49CA6C64_6031_UN | 27 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC=CC(=C3N)C(F)(F)F | 482F8AC2662B7F98_4DE0AE23DA90BDFC_6031_UN | 25 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC4=C(C=C3)CNCC4 | F266377FD4A6CB9F_305922C1F9F59B21_6031_DP | 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCC3=NC=CC(=N3)C | 841DC61CC094941B_D8F4BD81F9EA850D_6031_UN | 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@@H](C(OC)=O)NC(=O)OCC4C3=C(C=CC=C3)C5=C4C=CC=C5 | 95B7CB5EA89E439B_204634237A1B486D_6031_UN | 37 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@@H]3CO3 | 8C3BBFD34D7A333B_BF9727DDB0006726_6031_UN | 17 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@H]3CO3 | EC0E9EBD52C3562D_589876543EC42C01_6031_UN | 17 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCC(C)(C)C(C)(F)F | 114B247594263730_5A97A285867D4F0E_6031_UN | 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC34CC(C)(C3)OC4 | 20919C746E00FFD3_AD22B1D9D044C35B_6031_UN | 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCN(C)CCF | 8C9A8B99002723E3_817AF992D1B4A463_6031_UN | 20 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CCC(=O)N3CC4=CC=CC=C4 | 6E837EEC75AFFBF7_6BD74A9750D5B122_6031_UN | 27 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NC(=C(C=C3C)C)OC | A28037CCC0B111A4_FCC95227E262DE96_6031_UN | 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCCCCCN | D5B937E708AD2902_068D95344B594D1D_6031_DP | 20 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC=C(CCCC(CCCC(CCCC(C)C)C)C)C | C53C844CF8254094_491CB706792D634B_6031_UN | 33 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC[N]3C(=CN=C3C)[N](=O)=O | D584E41DC0F1AB90_CA7062962628604A_6031_UN | 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC=C[N]3C(F)F | 4E87ACB44E071081_345D5DDF1CF2EA37_6031_UN | 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCCN3C[C@H](C)O[C@@H](C3)C | 994AEF0E85086B19_725A29571DFE3A0D_6031_UN | 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(C(C)(C)C)OC=N3 | 8474C950EAFB5879_E418147E81A4677E_6031_UN | 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4(C(C3=C[N](C)N=C3)N)CCC4 | 11214C0351569B24_A73A9353681CD8CB_6031_UN | 26 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CCC4(CN3)CCSCC4 | FFE020CAD6FD9B75_1188C34E7F25B798_6031_DP | 25 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4C[N]3C=CN=C3CNC4 | D3187324D98624E2_876F3BC6544E47B3_6031_UN | 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@H]([C@H](OC)C)N | ACBA7C5586AC956A_6BF0E90A3DD5DF4B_6031_UN | 20 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC=CO3 | 1896125D6B891ACD_BCCAB7B3536D61E7_6031_UN | 19 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC=CC(=C3)O[Si](C(C)(C)C)(C)C | 51BA801072B4FDB2_2DBC9E0A1D77339E_6031_UN | 28 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CC34CCC(F)(F)CC4 | 7CCD2C3F5C478C96_CCD74AA296FD2723_6031_UN | 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC[N]4C3=C(C(N)CCCC3)C=N4 | 458F709D01928B6F_E25A8BEC8028A24D_6031_UN | 26 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CO3 | 22E1289CF9E2C705_B6A1F55C7F6F7F65_6031_UN | 17 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@@]3(C[C@H](C(OCC)=O)C3)F | 39E657E6B60D3BB1_E3A84720B97FDD0F_6031_UN | 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@]3(C[C@H](C(OCC)=O)C3)F | 9B405B5F5795DDEE_95BF787B52CD39C0_6031_UN | 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4OCC3(CC(OC)(C3)OC)C4 | E1E4F89A73AEE393_FA0A152F5F804FB7_6031_UN | 26 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@@H]4[C@H](C[C@H](N3C=C(C)C(NC3=O)=O)O4)N=[N]#N | 55FEA9AF155A38CA_C7AC66C5D983381A_6031_UN | 31 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCOC(F)(F)F | D325B51DA73BDE81_4C7426581B67E12C_6031_UN | 20 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(Cl)Cl | 2AD2BC40B890B9EB_B2E19380E781AAB6_6031_UN | 17 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCC[C@H]3C[C@H]3C | 22FF6ABF9EC1E9DA_1FB0398C52C88C4E_6031_UN | 20 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCOCCOCCOCCN=[N]#N | BDF221649787495D_1713870128ECC183_6031_UN | 27 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3[C@@H]4CNC[C@H]34 | 12CF057F784E6EA8_0D18C899F16E5BCB_6031_DP | 20 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCC3=C(OC(C)C)C=CC=C3 | 86A979A21E87A386_032EAF8DF67C108C_6031_UN | 25 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC34CC(C3)NC4 | 4180E97A09A74AFF_52203B6070B3FC8A_6031_UN | 20 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(NCCCC3)CC=C | 0B3DA13424A636D9_146E4F6B9FC0A6EB_6031_UN | 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(N)C=CC(=C3F)Br | 4FEBB75C3792A077_30D389E43090BC67_6031_UN | 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(N=CC(=C3)Br)OCC4CC4 | 5890D5BA7E13430F_C6D4A4E654173EE8_6031_UN | 26 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(F)CCC3 | 97013240BB5AF507_9BE3BE595FAF8055_6031_UN | 19 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=N[N](C)C(=C3)Cl | 807319872435B3FB_FCCFE90CA54D56D1_6031_UN | 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCN3CC(C)(C)SCC3 | F1D2505E86785614_6DAC4DE3D16338C7_6031_UN | 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(C)NC3CC3 | 6FAD138382ED8046_A50A3FDF82CE17ED_6031_UN | 20 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCOC3=NN=C(C=C3)Cl | 1039A20F0AC0EADC_1F60E28AC521CD97_6031_UN | 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(COCCN3CC4=CC=CC=C4)C=C | 1D981C10A66B7F44_43AF5EDB85D0E1A3_6031_UN | 29 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(CC(F)(F)C3)C4=CC(=CC(=C4)Cl)Cl | 14CDCEC81DBDE13E_2E8BE3A905279572_6031_UN | 28 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCNC3C4CCN(C3)CC4 | 70F84DA3E38E3FEC_491B33AFE3F40C49_6031_UN | 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC34CC(F)(C3)CNC4 | DE7FB8D082058989_9FC65D4433579427_6031_UN | 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3C4=C(CNC3)C=CC=C4 | C49C813F905AE579_74972C66EB813328_6031_UN | 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(N)CCC(F)(F)CC3 | 2363DA4FDA6527EB_D590E65F06B2DA3D_6031_UN | 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NC(=C(C=C3)Cl)Cl | CC258AEADFBB1BCE_0DACA99B382CC8F6_6031_UN | 22 |
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