smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CN=C3)C4=NN=N[NH]4 | 498F471FE5B6052E_993AC14C08DFD5BA_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC(=CS3)C4CC4 | 5EC0610D736F351C_6CC0777C81E74DCA_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC=C3)OC4=CC=C(C(C)C)C=C4)=O | AAFEF512C09E3581_3673081548B496BD_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C4C(=NC=C3)N=CC=C4 | 3439886424AAD843_FC001F30E28729FD_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CSC4=C3C=C(CC)S4)=O | 21523B9384E18EE2_3FC46B8DF59AB008_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C(OC)=O)CC3[S](=O)(=O)C)=O | 65BBEDD913A3B123_6FFB3C916756B391_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CC(=C(C=C3)OCC4=C(ON=C4C)C)OC)=O | CAB5CD938BC2940F_0C13710835BF9687_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(S3)C4=CC=NC=C4 | 2C707E862DC1BF90_497AD265A3D406C1_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)C3=CC=C(C=C3)C#N)=O | 704BBBFEBDEDB396_473ADDA0A8A64421_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=C(NC3=O)C4CC4 | E157E918C37C3DB6_30ED04E2B8E66C6D_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NOCC3 | E4B016F1CB9AAD1C_CC979A5A5D400DE5_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3COC4=C3C=CC=C4 | 7BBCD80F78D11040_04970AB232FCF34F_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(OC)=O)=O | A4237BB3D92C80EE_0FC65A5FCF280E98_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(CC(C)(C)O3)C=C4)=O | 37222E170F2A4F5F_7FFC08A14AAB4119_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C[N]3C=CN=C3N=C4 | 6562B1D0F73C9E94_532D5F8AB7365EA4_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3O[C@@H](C(OC)=O)[C@@H](C3)C)=O | BBD77E8AF7E89A50_263954F1176358D4_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC)C=CN=C3OC)=O | 0285E4BEB0FACE2E_640B2E5A74063880_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(CC)C(C)(C)C)=O | B3012ABA7EC061AC_3AB49DAEF79B4E69_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NOC=C3C)=O | 0CCC32A0ADCF3846_EBEAE228D8546B9E_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCCOC3)C#N | 24285216C8795C39_78A69DF4D257FDD9_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(SCC)CC3)=O | 9ADFAFA1AFDDBF20_BDBAA8847B417030_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3F)[N](=O)=O | 8B107043CF073C25_1B3A2CE81CCE96D7_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)C=CC=N4 | 93E0DB4B8E3B7571_5EFD46DA742CA1ED_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3CCCN3C(C)=O)=O | 4A69E9D9796D9435_74DD966D982F6A12_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CSN=C3OC)=O | 3B8EF8BC79B7ACBD_E0737A21ECA04F3B_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CCOC)CCNCC3)=O | EA327BF054189F99_39A884C2E4152C95_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CC3=C(C=CC=C3)[S]4(=O)=O | 45A71621710998AE_37D7A1487033C75B_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(OC(C)C)C=C3)C(=O)C)=O | E011CEE0D469F52E_686FDDC5A0B85BB4_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCC34CCOCC4 | E6D140F2F57EE61A_69211878A20E524F_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C[N]3CCC(OC)CC3=N4)=O | 7E6E87D249E52084_735ACD48A869D38B_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=N[N](C3=CC=C(C)C=C3)C=C4)=O | 763754B140FE357A_6B1C2EC7515238F4_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=N[N](C3=CC=CC(=C3)OC)C=C4)=O | 0CF9C59F68F971CB_966536D93038E034_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=N[N](C3CCNCC3)C=C4)=O | 42CA59A971142394_9D08AEC0203B51E1_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=N[N](C=C3)C4CCN(CC4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 540FFA2DF93C2C9C_84969088B79E5B9B_6038_UN | 44 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NOC4=C3C=CC=C4F | 845DBDDDAA468D87_6F4355AB5BC5C035_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=C(OC)C=N3)F)=O | 3AFB417637C20962_17DB66F4C6D7117B_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=C(C=C(C(=N3)F)F)F | 75E1E74D09C1C590_EC04D63517B9C85B_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4(C)CC3(CC3)C4)=O | AF58C381A7F61FA0_A2C398D521FD3E2E_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=C(C=C(C)C=C3C)C)=O | 6F4D20BE3130C603_30BCD3C21F9BA296_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCOC3COC3 | 30F0E93C390462BE_40236294C809F99A_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=C(N(C)C)C=C3)C)=O | 871C3980B6C6D32A_B3450660813DBC9D_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)CC(=O)C3=CC=C(C=C3)F)=O | 888056E44A419CF3_D3F4793C86B8F66D_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC4=C([N]3CC)C=CC=C4)=O | 4763EF15CDB7922D_0E1B267D343D2F59_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCCC3)C4=CC=C(C=C4)C#N | 559EAEAD12DB3DFC_E500BA8A4109943B_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C]4(C[C]3(C[CH2]C3)C4)C#N | DBA4F0CB1D5407D9_817A000A07B014F8_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3(C(OCC)=O)CCOCC3)=O | 6ED0998FBC73188A_45F52ACDF9B9748E_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)C(=C[NH]4)C#N | 25D62CFA6CBE6DE4_BAB8E3ECD5E78A41_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C(C)C)(C)CC3=CC=CC=C3)=O | 1BF733220DCB9865_D72ECC6894CC077D_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(C)(C)C3=CC=C(C=C3)F)=O | C82AAE21A612BFA8_FB885C5F69C30347_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC4=CC=C(OCC3=C(ON=C3C)C)C=C4)=O | AB17619B4B4F9D44_5AC260B472CD342E_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3C[C@]34CCOC5=C4C=CC=C5 | 43B176C2A0C4D82B_D40D69768E643F14_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3C[C@@]34CC(C)(C)OC5=C4C=CC=C5)=O | 353468BCEBB9C741_E07C943798A90E81_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3CCO[C@H]3C4=CC=N[N]4CC5=CC=CC=C5 | 4763DEB9A6247B01_F14559D166FEC18D_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC(C)N(C)C)=O | 59D59A112B0DD358_B7A55E59D310749F_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CCCC3=CC=CC=C3 | DA512C79D0751D58_53BE9DA12BB94188_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3C[C@]34CCOC5=C4C=C(C=C5)F | E4A63E0144CC8A78_726066C83DBBD26B_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CCO[C@H]3C4=CC=N[N]4C5=C(OC)C=CC=C5)=O | 52BBCDB764CA9AE1_8FBB558490DD5545_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCC3)N4CCCC4 | 98DB2A3B1F90256F_4BD8224A9BE39F25_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=C(C=CC=C3)OCC4=CC=NC=C4 | B576918B1BFD22D6_3186B114595C822D_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=CC(=N3)SC)=O | CE405F0587C6D362_CC51C1A7837080AD_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@H]3[C@@H](OCCC3)C4=NC=C[NH]4 | D282271222DA38F4_32388ABF68A244AD_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=C(C)C=C3)[N](=O)=O)=O | A75C3D7082A72D27_48D665EC4C1AB0FA_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]4CC[C@H](CC3=CC=CC=C3)O4 | 0AF05ED3A105E9DB_407CA4CB0AEF8973_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](C)N=C3C4=C(C=CC(=C4)F)F)=O | 87696415A7D37AB3_044BE47FA9F1D42A_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=C(C(=C(C=C3)Cl)F)[NH]4 | A8EFCA7B348BEA18_FBC9F73647BA5738_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(OCC)C3CCCC3)=O | A4850F15263B6FA4_228DEE83888E7E7F_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC3)C#C | 19683294ABDE2C10_2A992A7CDD774F32_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(C3=CSC(=N3)C)S4)=O | DF08DB4EC15C9D08_012A38F0804A3571_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=NOC3(CNC3)C4)=O | 5D03390025017859_321D8B2AA027DE16_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC3)CC4=CN=CC=C4 | 05B0F4A9FC06634E_F9E4F0763F3CC53A_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(OC)C(=O)O)=O | 44B9C9C426F14924_D89139D7886389CB_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C#CC3CNC3)=O | 46CB43F653E65EAC_734E629805C21B0F_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]4[C@H](C3=C[N](N=C3C)C)CN(C4)CC5=CC=CC=C5)=O | 992A8CDEE0CD2468_364903F4A8D58CC1_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=C[N](N=C3C4=CC=C(C)C=C4)C5=CC=CC=C5)=O | 2DED097CF214D742_CBD3A3A3E2255497_6038_UN | 36 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C#CC3(C)CC3)=O | F6D9FA4C734B51BB_16B6AD195E27D7F6_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3OCC[N]4C=CN=C34 | 0A347CD4C4FDCC6F_3DE5107F889493F8_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C)C=C3)C4=C[N](N=C4)C)=O | B00EE5CEF4E6C8FC_F006F12225E40FEF_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=NC=CS3 | 599B16AEDBCC0ED5_5CD67D9B7BCCEBF0_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(C3=C[N](C)N=C3)C=C4)=O | 6359ECFDF5C18886_5E9B9666A24A6368_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC34CC(OCC)C4)=O | 14D56EBCB3EFC5E6_8A5C7E84BEBC66E3_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CCC3(CCNCC3)CC4)=O | A712703BE8FE2053_1003767BD97C8EC6_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C[N](C3CCNCC3)N=C4)=O | 5B3274626090C4CD_3A375800E05DC69F_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[N](N=C3)C4CCOCC4 | BF54D7500912AEC7_E74804AD1FBF85D4_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3CCC(=O)O3 | A5CD15A69582DEC3_9C24F0B9B0CC100B_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3NC4=C(CC3)C=CC=C4)=O | B34DD2876E98F6FB_EE81EE1279BD8245_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CN=C(CC3CC3)NC4=O | 537A70CFA45D6D5C_C71372BAA0D67E51_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NOC(=C3)C4CCC4 | EDD725B21F18DCEB_F1B7176D379FB0AE_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3[C@@H](N(CC)C(C3)=O)C4=C(C=CC=C4)OC)=O | 74B1AC63773DC9E2_CFCE1F060C6A956B_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3CC[C@H](N3C)C(=O)N)=O | 04CB03B37C9C9487_C2E06B74C22BD686_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=NC=C3F)F | D197CD3A1EEBCB1B_2887963209FFD47C_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CCC)CC)=O | 438E99B6C3990847_932AF063BF84FE4A_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3CC4CCC3C4 | FEB8A0FB0E3C753B_564AE46ADA4D84E4_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(OCC)C3CCOC3)=O | E2E309BFCD1BA3F7_8465E2D8379B2C5D_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3CC[C@@H](C(OCC)=O)C3)=O | BFB82608EA6A4204_EDD677C8AF0E8CEF_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3C[C@H]3C4CCOCC4 | D187E298CB81FF35_88A6BF2F0AB87FA8_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]5CC[C@@H](C[N]3C=NC4=C(N)N=CN=C34)O5)=O | C5005CF60D79883A_2154C9D3150ED45E_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCCCOCC)=O | EC2CD2D9FC2DCC60_6EA66DEF38074346_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(S3)C4=CC(=CC=C4)F | 73CB7878E9EB3744_625ADF342DEB141F_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(=O)C3CCCC3 | C94560A7F282F865_0C2283DEB825B5D6_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC4CCCCC(C3)C4=O | DBFB6E485F808883_658735E63C092345_6038_UN | 27 |
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