smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3CC(C)OC3C)=O | 2319023F79A29825_5DEF105BEC875B65_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CC3(CCNCC3)OC4)=O | C87AE792682A146B_43CA780FEB7AAB07_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3CCNCC3(C)C)=O | 97BA14AA85FAFCFF_625C3B8725D323C1_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3[C@@H]([C@@H]3C)C)=O | 3127748507F6312D_74A01898EBF29F9B_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CS3)OC4=CC=C(C=C4)F | 276AA9F0CE7DB46E_C25502AE7C97C055_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=NC3=NC=C[N]3C=C4 | 6D737D9626293C10_B8924D71E48DA321_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3C4CC3(CC4)C5=NC=CS5 | 51741A42C322358B_5C66A07E58C99C6F_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC4=C(C=C3)N=CC=C4 | 2D2E7D5C53071E6B_9A94712C137DD81C_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3CC4(CO3)CCOCC4 | F278FF7566DED667_4DDB20C90E1BDDD4_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC=CC(=C3)N=[S](C)(=O)C)=O | 919E6E7FDA23368F_D89A91743AC8C07B_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(OCCN(C)C)C=C3)=O | CDEB32AF2CD0AF36_4D87AA3F067EB3EE_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3CC[C@@H](C)N(C3)C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)=O | 0A1F1BC6BAB9AA54_F8A303A95BFDD8DD_6038_UN | 40 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3CCOCC3(C)C)=O | CF50E49E2BCF8CA8_3D59E803477E4263_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3CC(OC)C3)=O | 61188253CA3BF4D9_0BC5679441C8D7EC_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C34CCC(OC)(CC3)C4)=O | 215334AC3C35B66D_55136C4FA8EF8468_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](CCCC)N=N3)=O | 9171AE632D9C5203_9C505F082F102156_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(SN=N3)C4=CC=CC=C4 | A729E9E43D921075_7E6B8DFCB58FAF6E_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(N=CN(C)C3=O)C=C4)=O | 7942F3375C40B568_6D65C40DB4506FC0_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CNCC3=NC=C[N]3C4)=O | 4FFE2A48FD0A54E4_DC9B8C5144C1DB15_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC)[N]3C=CC(=N3)C4CC4)=O | 59F78821A8E3665A_69E45674EEC57F17_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C(C)C)[N]3C=CC(=N3)C4CC4)=O | DA37278E06BFB84E_026FB36D659B3809_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(=O)C3=C[NH]C4=C3C=C(C=C4)F | DECC5F63CB3F4D57_2754BD07AF75A7FC_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CC4(CN3)OCCO4)=O | C2374CBA212E5E34_DC5EE65EB9C48401_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4C3CC(C=C3)N4C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 8A5734BB37B684BB_BABD6F7DDD945B30_6038_UN | 40 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCN(OCC3=CC=CC=C3)C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6 | C37D752D041C05FE_0CD52EB6DFEF157A_6038_UN | 44 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C34CCN(CC3)[S](C4)(=O)=O | 2C1D93E5FCEE4DC0_46146AA810881B84_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C3CCCCC3=C(C(OC)=O)S4)=O | E7CF32ED1F973768_C2F7683FEE7FA078_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC4(C3)CCN(CC4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 978A38C6F1747806_BA484491CFDC69C6_6038_UN | 42 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C7=CC3(CCN(CC3)C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)OC7 | 4A0B02C0B7C7A050_09B93F53C5138948_6038_UN | 43 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4ON=C(C3CNC3)C4)=O | 5DE89024D57C04D3_C0F00656501586E4_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C[N]3C=C(C)C=C(C3=C4)C)=O | 7DCD5F9C8C6A4260_784D268D4CC3B75D_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=C(C=C3)OC4CCCCO4)F | 78695E89FFE061DD_0121A7798F95F4FE_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CSC4=CC=CC(=C34)OC)=O | D1D80FEDA6C6C3B6_96352C3C95B47141_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CNCC(O3)(C)C)=O | 93B8B9669F2F5492_3E081F396AD2549E_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC=N[N]3C4CCOCC4 | E5B34360C06F1F2D_1816D3F9B42C06C1_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(N(C)C(=O)OCC4C3=C(C=CC=C3)C5=C4C=CC=C5)C6COC6)=O | AC127562B756E96C_1840E404F58FE466_6038_UN | 40 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C[N]3N=CC(=C3N=C4C)C#N)=O | BA21EBA5CB52E652_76AA90D27E847D13_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)C[S](=O)(=O)N4 | 657F371A33E9CE6C_D2A3A4BB4890EF5B_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(C3CCCCC3)C4=CC=CS4 | 946060DFBBBB2BB9_9969EE2ACCDFDD43_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C#CC3(CC)COC3)=O | A16CD90BCCFA19EF_277A211D96BB30F2_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CN(CC=C3)C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6 | F6934A47AEECFFF9_3D91914838FB269D_6038_UN | 39 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CC3(ON=C(C)C3)C4)=O | 57969092DD5DB084_3DE97DDC0D18050D_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]4C[C@@]3(CCCCN3)C4)=O | 1E3B4072E200CE4E_6C3F5A1410B6390B_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCNC3(C)C)=O | 66B43E7CD12A0CDB_4ECB71C5D887AA33_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3CCCC[C@@H]3C(=O)N4CCC5=C4C=CC=C5 | 5212CFE1B11B9B95_7071466DB65818CC_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)ON)=O | 9B44EA7BCEA9B735_757F58F6D6406B13_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC)C=CC4=C3C=CC=N4)=O | 2C888409F37A671C_1537D6317706EE86_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC=C([N]3C)C4=CC=CC=C4)=O | B94D5B769351D358_92C799453E0ADA97_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3C[C@H](CN3)[S](=O)(=O)C)=O | 8FE6EF979DCA8C58_44399AD30772C7B8_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CON=C3C4CCN(CC4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | C2651112A9D971CE_D772EFF3D429F2DB_6038_UN | 44 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=N[N]3CC5(CC3=C4)CC5 | A84DACE5A0370A2E_05D7D2F8220493D0_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[S](C3=CC=C(C)C=C3)(=O)=O)=O | 8426BC4F7946CD30_4D61AFE02E18056F_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[C@H]3NC4=C(C3)C=CC=C4)=O | AFAB21BA5C300AAB_050ABA957D973C5C_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@]34C[C@@H](C)[C@@H]3C4)=O | 57171F1F65475365_B2040F1C42A75C7A_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)OCC5=CC4=NSN=C4C=C5 | DDD4BB8BE2AC7FE7_F91C4725F73E352B_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CN([C@@H](C)C3=CC=C(C=C3)F)C(C4)=O)=O | D9539E3898F0042D_6CC0424B72FD17BE_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C(=C3)[N](=O)=O)C=CC=C4 | 2C75CD76B787C319_521E1E256AA6DCD1_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC4CC3CN(C4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 05E9C481CEEE8B27_1D3A50E5EE91A53E_6038_UN | 41 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C([NH]C=C3COC)C=C4)=O | 153AC1330A857A57_B53E410ABFD871ED_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3CCN(CC3)CC4=CC=CC=C4 | 79D02C380865ABFF_63BBF2226EF49B09_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3CO[C@@H]4CN(C[C@H]34)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | A5520914DEE18C3F_3A519DA7F16FE735_6038_UN | 41 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(CN3CCOC(C)C3)C=C4)=O | B18184E562153B2D_4AE4FC64D522233B_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[NH]C(=C3C)C4=CC=CC=C4)=O | 0DA15CFC4A3F8224_F7A4BB88510A04A7_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C)C(=C3)CC4=CC=CC=C4)=O | 76AF2CCBB6667DD9_7C10850A8B592427_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3CC[C@H](CC3)C4=NC=N[NH]4 | 4DB369346851E3D9_8C02ABC0F8BB4DCC_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CC3=CSC=C3C4 | D182FD167CEEA2B3_47D983DA48231268_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCNOCC3=CC=CC=C3)=O | DF0682D978DB088A_24074BFC3CCEBE54_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C34CC(C(O)=O)(C3)OC4)=O | 0491D13B6CF006E1_980EFD0BAA5EA6C7_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)CC4=CC=CC=C4 | ED228B4BA5554CDE_3056E2DBFDB80AEA_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CSC(=N3)C4=C[NH]N=C4 | CF29A1EE14A7D24C_56716758193F944A_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=NC(=N3)CC(C)C)=O | 14A490DC51270684_F401A55060DA51C5_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=NC=CC(=C3)C)=O | 923C12FBA56B5CB5_A2175972441DE92A_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3C4C5CC3CC45 | 8218F28942AD84EF_B55EA84D691B4B04_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC=C([N]3C)CC4=CC=CC=C4)=O | D2C8898C043AB0A8_83DFC63D581C12CC_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)CC3=CC=NC=C3)=O | 98AA82B401D9F12B_FE30B017C244B051_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C3CNCCC3)OC=N4)=O | 38EF1984F3F95F98_74F8D476026F1226_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3C[C@@H](OCC)CN3C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)=O | 73FB6BADB796C574_6FDD45F311564933_6038_UN | 41 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C(OCC)=O)CCCN(C3)C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)=O | C6278AD6348B9F5E_25BF8C1F9FB078F9_6038_UN | 44 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3C[C@@H](OCC)CN3)=O | C185295962D9BFA4_E311DE37C26E2847_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C(S3)CC4CCNC4)=O | B40CA823D2341479_644730A88BBFF0C7_6038_DP | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C34CCC(CC3)(N=[N]#N)C4 | CB2675F47012BC4D_E98430C0775CEECA_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC(C)C)[N]3C=CC(=N3)C4CC4)=O | 15E508CF008B85B5_152F5C6DB9E39332_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C34CCC(C3)[S](CC4)(=O)=O | B8905D5B59656399_1D322FDD96E519E4_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC7CN(C(=O)OCC4C3=C(C=CC=C3)C5=C4C=CC=C5)C6(CCC6)CO7 | 42DC25CAFF6345FF_2A9E7FC639295A63_6038_UN | 43 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC=C([N]3C)[N](=O)=O)=O | 7A926A091690294F_81C6ED62692A1FCE_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=C[NH]C4=C3C(=CC=C4)OCC5=CC=CC=C5 | 4D485E425F3B3D72_C8C9A49CBD82AA21_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OCC)SC=C3)=O | A41A8FC31019B3F5_AAA420B75EF13BC2_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=COC4=C3N(C)C(=O)CCC4)=O | 621FD0DBBDD061CD_FF85B794BF48B519_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CCC3(CC3C(O)=O)C4)=O | 70C335D39D73C0D6_36B975B94ABB5AAB_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC(=NC=C3)C)=O | 3A83D7E54F679F30_60B389492B5C36DA_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CNC4(C3)CCOCC4)=O | 01A971BA18937226_BEBBBFCD9EA27687_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3C[C@@H](CC)CN3)=O | A9BB74967727E095_CF7966497D62C665_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C34CC(OC3)CCO4 | 3398AD869FF3C757_1A77558E93CE90AC_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC34CC(C)(C3)OC4)=O | ECA4163538012D67_337C1AC15FEF6E79_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC3)C4=CC=NC=C4 | B6A2FF72C6DA63FB_0DAF76B75C12634C_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC(=CC=C3)OCC4CC4 | 5CED63BCB5EF85E0_9E826A9B29E52444_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]4CCN3CCC[C@@H]3C4 | AD1EB7985C1896C2_58A4B97BAF5B38FF_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3N(CCO[C@H]3C)C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)=O | A4691E3A6AA5F06A_B84218BF0CA20DB6_6038_UN | 40 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCOC3CCC(C)CC3)=O | DD9A7A0265644BB1_78512F07E60557E4_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CCNC3)N=[N]#N)=O | 54FA3833C51F7DA3_F5856FC3E73B794F_6038_DP | 24 |
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