smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(CCOCC3)C(F)(F)F | E6CD3ABFFFD8C153_4BB90207E6C53750_6031_UN | 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@@H]3C[C@H]3C4CCNC4 | 2B1226075CEE5104_0F6C17812F7A5EC6_6031_DP | 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(C=CC=C3)NC4=CC=CC=C4 | 39DBAF5C61F49708_EE974E3198AC7078_6031_UN | 27 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@@H]3CC[C@@H](N3)C(F)(F)F | B55695903F7E571B_E57388FD0AEFFCE5_6031_UN | 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@H](CC)NC | F0E805520B5BE389_56CEC63FE6FAF6C2_6031_UN | 19 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3COCCC3(F)F | 2AD5C2A401EE92E1_BE565EE1E1B1FF4E_6031_UN | 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4=C3CNCC[N]3N=C4 | 121B470AD9970A77_F91274DACC3A2D9B_6031_UN | 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(OC=N3)C4CNC4 | 4E0D1C58D6C87400_00E419E6AEB161F3_6031_UN | 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(=C3CCCNC3)F | 1727C54E58E2F798_26504E14048D3C27_6031_DP | 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(N)CCCOC3 | AE55FF57D8958752_C344D0BE1A7306FC_6031_UN | 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(C)C=C(C=C3)CN | 81A6766C8CBF9E9A_EBBBA2996E3D1926_6031_UN | 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NC4=C(C=C3)OCCN4 | ADEEA46E76CF4C1B_78D6C6C14EAF04D0_6031_UN | 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCCCCNC(=O)N3CCOCC3 | D6DA7F89230C520A_F6D502F2D71E816E_6031_UN | 27 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(N=C(N=C3Cl)C4CC4)Cl | 466C1486879CA2A6_B6F42E4E65F0729D_6031_UN | 25 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3C4CCC(F)(F)C34 | BD4D49ECFE36761F_5850CD80E14E63EA_6031_UN | 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC34CCC(C)(C3)CO4 | 23316EFF35986025_C193EFC7B882F447_6031_UN | 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3NCC4(C3)CCSCC4 | 5EA9B48765B06827_62A7FBD167DAB7F4_6031_UN | 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(CCCCCC)CC | 848505AD9A8D79E2_B40601AF107909FC_6031_UN | 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CNCCC34CN(C)C4 | BA6A4C2F3A32C157_D795D7FCFFFF3CCA_6031_UN | 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC=C(C(C)(C)C(F)(F)F)C=C3 | 90D667549BF77373_968E7380D6453B23_6031_UN | 27 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(C(OC)=O)NCCC3 | 81FB6787FC27AAA4_E7DAE00F420BA429_6031_UN | 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCCNC3CCCCC3 | 58DC090D9F457DF3_7E4B3B44FE59ECDD_6031_UN | 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@H]3[C@@H](CN3)C4=CC=CC=C4 | F798526C2BD879AC_CE75CF41A88F5A53_6031_UN | 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CC(=O)C3 | AB1F0B3C4BC46565_26EA77A3A41E87DD_6031_UN | 19 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@@H](C)CN | 29B850AED1282C18_2120F8C833DB73C8_6031_UN | 18 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(OC)N=CC(=C3)N | 4E1F26E9714790A5_E1873D835829E6EE_6031_UN | 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCCC3=NC=C[NH]3 | 722E2C4A236F0EFE_601DDE4B9257757F_6031_UN | 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4CCC3(CCCCCCC3)O4 | EE8A560CE058C02A_FFDD63004C45CEF8_6031_UN | 26 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(C)N=C(S3)N4CCCC4 | BB42E5A1879D7BE3_27D8748AECD27080_6031_UN | 25 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@@H]3C[C@](CN)(C3)F | A5D2FA673A37F9BB_B7DBE4523A4D0C7D_6031_UN | 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCC3=C(OCC)C=CC(=C3)C | 9EAE1A9885B24625_AA6BA0F050E4885E_6031_UN | 25 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(C(OC)=O)CCCN3 | 81FB6787FC27AAA4_78F8B0B98541118B_6031_DP | 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C[N](C=N3)C(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6 | 9EA53D060979FBF3_C138E27E8892540C_6031_UN | 38 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NC=CC(=C3)CN | 019F1FAC81D55869_0F66AE7C25474D1D_6031_DP | 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@@H]3C[C@H]3C(OC)=O | 71C9552C37F44605_A5090A3701860A2E_6031_UN | 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NC(=C(C=N3)N)C | 0D6B8E28E2A18B5C_BF4EC45766770E2C_6031_UN | 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(F)CF | 46B07909D3C6E4A8_22AF60CFFDFB9368_6031_UN | 18 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4CCN(CC3CC3)CC4 | CF1B359EE96FDFDF_116EDD58F1635296_6031_UN | 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NN=CC=C3 | D57762787232B839_CF77CA2C49EBA3F6_6031_UN | 20 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@@H](C(SC)(C)C)N | FE8B56E139B8BF93_985B229B0C61DFBE_6031_UN | 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(N)COCC3=CC=CC=C3 | 68EA8319815669E1_4B5BD300A439FC94_6031_UN | 25 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC#CC3=CC=CS3 | 55842F01513A2DFE_17D98E7DF0FA0BF5_6031_UN | 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(C)(C)C#C | 90C0ADC884910B8D_58F16D94E035E82F_6031_UN | 19 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(N)CCCC4CC34 | 293587935CCA39A2_29EA90DC6B0EC830_6031_UN | 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCOCCOCCOCC3=CC=CC=C3 | F76A4CFCB57AAD54_C8AE52D3C9D30706_6031_UN | 29 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NOC(=C3)C4=CC=CC(=C4)OC | 6AED47195C8D6CA7_3248AAC74AEFF572_6031_UN | 27 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CC4(NCC3)CC4 | 348ACC97FA1B565B_A10F5EDE3E4D038E_6031_UN | 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CC4(C3)OCCO4 | 3AAB50269E6ADD83_D258A48304A92310_6031_UN | 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCNCC3=CC=C(C=C3)F | B2751CC3B36556FD_33B352A2A7E627AD_6031_UN | 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(C(OC)=O)CC=CCO3 | D56E429D9366C2B9_FAFD43CF05414FC1_6031_UN | 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(C(C)(C)F)N | 1EC4ADF4205168D8_7B1A968CF1FFA72D_6031_UN | 20 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCNC(=O)N3CCCCCC3 | 9D2B8E5816022F09_09B22895E675FEFD_6031_UN | 25 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(C)CO3 | 36EC0AA9769D54DB_6486BA568E279D1E_6031_UN | 18 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CN=C(C=C3)C(F)(F)F | B1741D7CB87E109C_7EA9D6387C1E6D69_6031_UN | 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CNCCNC3 | 9AA42DA7000B31C6_2D19D516A5CFC2F0_6031_DP | 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(COCC(C)(C)N3)C | 2C4245D73B812089_5F75034EF2E1653E_6031_UN | 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC34CCC(CC3)NC4 | C0FC7E75979780E4_60B71156B35DA003_6031_UN | 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4CCC3=NN=C[N]3C4 | F749E01A0F630D26_2D5601AC38FF3EBB_6031_UN | 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(C)CNC4=C3C=CC=C4 | 84E71A49F890D56A_495372CFE54C653B_6031_UN | 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC(=CC=C3)C4=NC=C(C=C4)Cl | E97AB03183F35062_5754300C56E4359B_6031_UN | 27 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4CCC3=C(C=CC=C3)CC4 | 04C44A43C8DB536A_BC8D278753B76AD9_6031_UN | 25 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(C)CCCCC3(F)F | 3DEC32F1F71CC0E2_1ADC6ACFF03DF53A_6031_UN | 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(Br)CCC3 | 455C41E0EFC21106_CE2B28A859B4B0DD_6031_UN | 19 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCC(C)(C)F | 7417C6A10A30DB49_D6FA388D801420BE_6031_UN | 19 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NC(=NO3)C4CCC4 | EE4AA094F05423A4_120AA57286FBD607_6031_UN | 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCC(C)C=C | 85A10431A1C1A5EC_CDA5567061751265_6031_UN | 19 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCCNC(=O)N3CCCC3 | C0E932960557EA6F_427C6FC1820AF95C_6031_UN | 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCCCCF | 036E20F679F5D6B6_5A17A5238CCFF38F_6031_UN | 19 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CCNCC3 | 1168EAE8EA8DFE83_19AE93DA88A886BE_6031_UN | 20 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(SC(=N3)C4CC4)Br | 5957BC75EB1663C5_9237BADA87AE2FFF_6031_UN | 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4(C3=CC=C(N)C=C3)CC4 | 40E84D3FAC348BFA_AB61C1629A546C1C_6031_UN | 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CNC4(C3)CCOCC4 | 4D689AA9C184907C_81711C23FDDE02FE_6031_UN | 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCCCNC(=O)N3CCOCC3 | 7DB807FED064F411_F8C55B0957B97562_6031_UN | 26 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(N)CC=CC3 | A3D08909D02C8C93_A32CFCB03E2297B0_6031_UN | 20 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(C=CC=C3)OC(F)F | E5A7641A0C193DDB_8DEB0D70A407FECE_6031_UN | 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@H](CN)F | C177700273349F1B_CDADE3C7419386FF_6031_UN | 18 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=COC(=N3)C4=C(C=CC=C4)C(F)(F)F | 6D309DC54FA12CAC_5B810B0C7DE94933_6031_UN | 29 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=COC(=N3)C4=CC=C(C=C4)C(F)(F)F | FEED5F58EF3E22EB_DBFB0A88A574B9A0_6031_UN | 29 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(CC(OC)(C3)OC)CN | 6449522EAF155F59_596068599F2DBD88_6031_DP | 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(CCC3)C4CO4 | 4ED4FAB3BEAF35CC_68FC62BC58B9DCB0_6031_UN | 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(CCl)CN(C3)C4CC4 | DC042A9A209EA639_3CE745D9D2D74050_6031_UN | 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC34CC(C)(C3)OCC4 | 859F97FD0118EDAF_08C6F2DCF22DCC2D_6031_UN | 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NC(=C(C(OC)=O)C=N3)C | CF0FEBC6FEDCE649_7A1D305196297924_6031_UN | 25 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(C)(C)SCCC#C | 0009A35E6FBB013F_21BD211678C4A489_6031_UN | 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(C)N=C(S3)N4CCOCC4 | 6EDAC1F33FAFBD77_193E49EF49256DFA_6031_UN | 26 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCNC(=O)N3CCCCC3 | CD59BB95D771B8B5_5BB6A091C81B122E_6031_UN | 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCOCC3CCNCC3 | 064BFEC6B476AB95_E882F7570B361683_6031_UN | 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4=CC3=CC(=C(OC)C=C3C=C4)OC | B456114DBEC015AD_B62C4AED29938951_6031_UN | 28 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NSC=C3Br | 505FF171974317B6_F963A3F8A7A31477_6031_UN | 20 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(CC(C)(F)F)N | 69DDEEF95847EB57_55467EEA27D692D5_6031_UN | 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CN=C(C(OC)=O)C=C3C | 1A9620B6F2FD1A32_5C90420985B5B3E3_6031_UN | 25 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4CNCC3(CCC3)O4 | 8381893AE71AAAEB_11139DA2E69DF2E4_6031_UN | 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(CN=[N]#N)COC3 | 6A18FC1881C66CE5_F124A6ED58871E35_6031_UN | 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCNC(=O)N3CCCC3 | C92BAEBD92C02A19_B67F70AF7CB1A9D4_6031_UN | 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(N=CC(=C3)Br)OCC(F)(F)F | 90F1CBD6D143BBAF_625D49226C72C42E_6031_UN | 27 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(CSC)S | 9620336EBF9DC552_5EAAFFEDEBB5AE5C_6031_UN | 19 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC(=NO3)C(C)(C)C | A3BDE2CB040BAFB1_83BF9DAEF938FA2E_6031_UN | 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCNC3=CC(=CC(=C3)Cl)Cl | 56BA4C807F3077E5_6A0D15460D308426_6031_UN | 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCC3(CNC3)CN | 26CD2C9428847CBB_51414B4FDDDD376A_6031_DP | 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC=CCCl | 979342D8717F2C02_877AEC52195DF2F0_6031_UN | 18 |
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