smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC(C)C1=C(SN=N1)C(=O)OCC2C(C2)C3=C[NH]C=N3 | 7CEB7E3E7CA5E2B8_0CF256490F584078_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCC(OC)(C)C | 42BCED30E05D4AE8_63A47984E36CB384_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCNC2C | 3CCC6912F0E0131C_06F956B29BFEB4E8_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC3=NC2=C(N=CN=C2)[NH]3 | 613C250B4BCB6D11_62955B610E2E339E_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C=C2)CCC#C | 82619CF2F9B31F7B_98AA5C195AC71403_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)C2=CC=C(C=C2)Br | CB40E8438E83C97C_451EEE43A88A3812_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C=C2)CC#C | 641D0BA13E46EDFA_9C9A0EDB64BEC618_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC3=CC2=C(C=CS2)[NH]3 | D1E248D4D76DD7F8_1FBF769BD30AE47A_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C=C2)OCC#CC3=CC=CC=C3 | 2C036B7F3827184B_DC75BE7858F9E825_6031_UN | 28 |
CC(C)C1=C(SN=N1)C(=O)OCC2(OC)CCCC2 | D20D52DFA6455C1D_BD120BA93F7ECEF5_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC(N)CC2=CN=CC=C2 | 380EBF6FD5D0E6DF_63D2BE8569BB92DA_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(N)CC2=NC=CC=C2 | 4B7AF66FC1B53F4E_5C348C46D45FCF9E_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCC(CC2)C#C | FC7F480B216513C6_2F83719A89D27706_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H](C)OC2=CC=C(C=C2)Cl | C6A6F38FCE9FAB46_200BCBB47E9D43AA_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2(OC)CCOCC2 | 0B2DEB4F2B41C58A_7542572AF9791B15_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CCC)CCCN2 | A9DF82350A5CD4BA_722ED5594B75B97C_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC(=CS2)C3CCCCC3 | 5DFEA9AB031A9BAF_BDD762C5A70B9621_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCNCC2=CC(=CC=C2)F | 54DD214B69261629_A1C65132D03A6E74_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(C(=C2)F)C(F)(F)F)F | 453A663B04EAB397_179B26DA34CFE5BA_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=NS2)C | 04942F96F5C1CCAB_95C52F26D6AB929D_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC(C2=NC=C[N]2C)(F)F | 436BD16CA4BB85AC_CCC11DAF3335EDB4_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCOC2CCOCC2 | 09A04529E636A865_05170A7065400A88_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(=O)NNC(=S)NC2=CC=CC=C2 | 77CC765DF900ACC0_D3B7F55A5642DF3B_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCCCSC2=CC=CC=C2 | 461485719E6624FD_8DC5F56BCAC56770_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(C(C)C)(C)C | 4F0EF5A115227E8D_021498AE63383723_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C=C2)N=[N]#N | 6E71AACF6B73AB56_8F3ACF42BB7F8955_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCNCC2=CC=C(Br)S2 | 03786F13F1327D06_218BBE725FBF17BB_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCN(CCC)C(=O)OCC3C2=C(C=CC=C2)C4=C3C=CC=C4 | 187957C8905ACDC9_29B34E46D7A261FD_6031_UN | 34 |
CC(C)C1=C(SN=N1)C(=O)OCCNC2CCC(CC)CC2 | 80D7966584E624FD_DE17C5DB688C50DF_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC3=CC2=C(N(C)C(=O)O2)C=C3 | ABEC973403DDB34C_1D411F6458DB6A4E_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NN=C(O2)C3=CC=C(C=C3)Br | 39B0392A3AD6FD66_C7427FF7BF35122D_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCC(C)OCC2=CC=CC=C2 | 4F4B4CA2B8256C7E_A45AA722F1FD8B83_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=C(C=N2)Br)C(F)(F)F | 58B095614935E013_299428F8BA1DBDEB_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC3=C(C=C2)C=C[NH]3 | 08F3DD83578D3217_17212F13D0E521CE_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCCNC2CCC2 | 85826ECA813420A7_56E017F602592F47_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NOC(=C2)C(C)(C)C | 7F79647AD9DBF6A9_23C49FBAC76D3100_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CC(=C(C=C2)N)OC | 3FB7A12D4A7E50B2_EE81DBCBEEFA8BCF_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(C(=C2)Cl)C(F)(F)F)Cl | 81786277921D73E2_EA1640A7E4224BFF_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2C3(C2)CCNCC3 | 13E0BC2F94807411_98C7096F654DC56B_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NOC(=N2)C(C)(C)C | AFF315B86A79A634_A759ED2D627E741E_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(CN)CC2=CC(=C(C(=C2)F)F)F | F90929F8D296EA2E_0140E292B7EA68C6_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCCNC(C)C2CCCCC2 | 251A61A7B26837E0_87B9CAE8132A1A8B_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCNC(C)C(C)(C)C | E76B895340E662EA_2B15DA7D612B6B21_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CSC(=N2)C(C)(C)C | 88530EAE2B74685C_281018107BA92183_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C=C2)[S](=O)(=O)CC#C | 16ECEB0D6AA2B35B_6DD46CF8BBA6B745_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2(COC(C)(C)OC2)N | D2095B004E0631CB_2818299A718BCA97_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC=C(C=C2)C#N | BCF3B48366AA0710_C90331A036C66FE6_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCOCC(C)C | 74CE9DDE92AE6DC7_7C39680A2C381233_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC(CN)CC2CCOCC2 | 34DC8823C9237FBC_452DCE9A22E4E237_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCC2CCCCC23OCCO3 | 3A5EE35B197798C2_2D9A39CDB599FC79_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC(CN)CC2=C(C=CC=C2)Br | E5DD3DCF64C35948_30360BA18A541137_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCSCCCCCCCC | 6ABD26B4575529B2_516DE56559B0168C_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC(=NO2)C(C)(C)C | DBE796F27C73ADE2_2271815A7D5AE720_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H](C)N2CCOCC2 | 1552C3E1996CC047_F99319EBCC30ECFC_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C(C)=C)C=C2 | 71F71E1B75BF3E91_F6D2B34A89343D85_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCSC2=CC=C(C=C2)Br | F9E5D78579625305_65A540B2596517CF_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCC(CC2)OCC#C | 5E53A11C0E4EA7A7_BFA976209953E7F5_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C(=C(C(=C2F)F)C(F)(F)F)F)F | 2BE56E7F0BC9C2A4_AD67D25B90BE0756_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]2NCCOC2 | 4DA24BFB7EAF7914_B4B75DA417AEAA96_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=N[N](C=C2)C3=C(C=C(C=C3)F)F | A4D703680FD9AE28_D89C2C5C77AC740F_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC3=C(C=C(B2OC(C)(C)C(O2)(C)C)C=C3)N | 12FD4695D560361E_72FD2F5D08357BF7_6031_UN | 28 |
CC(C)C1=C(SN=N1)C(=O)OCCC2(C)CC2 | 600DCC442471F263_D41FC428FA5AF46D_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C(=C(C(=C2F)F)Br)F)F | 41213D549E46190C_CFB9CF79B8487B93_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C=C2)C#C | 486A9DE5228A91D9_A6B7A7C013458DE7_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(F)(F)C2=NC=CS2 | 958E262E38765B5A_D49A44636B3FE443_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2(OC)CCCCC2 | EC36F662EAAD3634_284EA566A4BEB14E_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2CC2OCC | C82E86393B33ED02_A99273179EBCCF22_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(C(=C2)Cl)Br)Cl | 4059415B6DE5F91C_69D9C8DA4EC17060_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C)C=C(C=C2)[N]3C=CN=C3 | 40ED377921BB1EAF_891CEEAD74AB55AE_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OC2=C(C)OCC2=O | 501D6C0004B0E370_8EEEF915F8E844A8_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC(N)CC2=CC=C(C=C2)F | D5FDA8BE33FC7B7F_19233F9149FEE487_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(C=C2)I)C(F)(F)F | F3E7971638E0A627_E0D70CD02E92B71E_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NN=C[N]2C3=CC=CC=C3 | CF1C707B7097E31E_63D07C1CB7E705A3_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC=C[N]2C3=CC=CC=C3 | 606640E7BD10BAF4_D5955E71DC85A009_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCN(C)CC2=CC=CC=C2 | D8D613472CCB8706_F1F6590C6AB20330_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(C(=C2)Br)Cl)Br | DF7E347C90B69C07_DD06C757F8587BDD_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(CN)CC2CCCCC2 | 9D036F30C2F9B9DC_3068717D0420BF2F_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCCN(CCC)CCC | 22FC65A744CD5267_CB7ACF8D81E98BC1_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC2=CC(=CC=C2)Br)C#N | E005B137091FF9D5_085033FB9C792F97_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC(CN)CC2=CN=CC=C2 | 0D570AD3664B91A3_2B36FF6EFAFB2819_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C=C2)OCC3CC3 | 66EF136295E34D30_E0E9983EF1145360_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CN=C(N)C=C2 | 508C1D51BEDE99F9_723561F6F70611F8_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C#CC)C=C2 | 31894C3751EF04DF_34805C61A108C835_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=CC(=C2)B3OC(C)(C)C(O3)(C)C)N | 2F75EBAF95C11A77_E27BE9B729E8A9DF_6031_UN | 28 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCC(CC2)C#N | 7A6C10611BC68F83_3EAF67A18E8E70A7_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCNCC2=CC(=CC=C2)Br | 25D407BFC3811B0D_9B0189CC4D2D0D82_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(C=C2)N3CCCCC3)F | 5750D6C7079FF8C1_45342D16BB83DA08_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(SC)S2 | 87BD59F2F846D43A_47EC912BD2540B9E_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=CC(=C2)F)[N]3C=NC=N3 | 9BBCE50A3F804EFF_DD42968D39BB073B_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C=C2)C#CC(F)(F)F | D15FD65DCC2D3688_232B37F98043FCEC_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC3=C[N](C2=CC(=C(C=C2)F)C)N=N3 | 4B2C92C43BF2FE46_1A74BB1194CFB308_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=C(C)C=C2)Cl | FE5D703753C5DC4B_5CFEE1C5E8825168_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC3CC2=C(C=CC=C2)C3 | 8421871ABB4DE8F2_DB6EE7E57305C0D2_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC=N[N]2CC(F)F | A59BFABAF86445C4_F9932D8568D21EFD_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)C(N)C2=CC=C(C=C2)Br | 7FA35C4D783E0565_E998FA307E0A1ADD_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC3CCC2=C(C=CC=C2)C3 | 477D1DBC249B8FB2_064F52FF94C5C168_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC(N)CC2CCCC2 | A44E6EDE0DFD4930_5E51C96F2D3D43CF_6031_DP | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC23CCCN2CCC3 | 69B5A8EE8F35BF10_CA8E2174316CE1C2_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NN=C3CCCC[N]23 | B539284C439D1971_B0275D253C304179_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CCOCC2)C3=CC=CC=C3 | 58DBFCBE81A49537_344624B8166664F2_6031_UN | 24 |
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