smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCN=C(N(C)C)N)=O | 9656D0CEF777CCF5_ACD2F25D9AC438E1_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CN=CO3 | 4D449A6C980ECBA1_0A9607548118C83D_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CCOCCOC)=O | 92AFA48CC091C6F9_ABC27036F0121947_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN4CC3CC3C4 | 6FA85966FEE26A9B_7EE2501D1C85D235_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC[C@@H](C)C3CC[C@H]4[C@H]6[C@H](CC(=O)[C@]34C)[C@@]5(C)CCC(=O)C[C@H]5CC6=O)=O | D8823CA7F9507D00_7314D425F7079745_6038_UN | 42 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC4=NC3=C(CCCN3)C=C4)=O | 28E37668E132DDDE_4A86CCFDADAEFDDE_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)[S](CCC4)(=O)=O | 74F2E67450774D2E_39CEE1737EB19F46_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=C(C)C=C)=O | 939D420FD0CF75F4_8BD361CE6AD33AAC_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC4=CC3=C(C=C(OC)C=C3)C=C4)=O | 93A732BC59538284_90013E1083D66F0D_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=C4N=CC=C[N]34 | 50FE28CEB8C74518_00463C7A084FCB59_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C5=CC3=C([NH]C=C3C4CCNCC4)C=C5)=O | 358269C35F92955C_23C414FED9203020_6038_DP | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C34CNC(CC3)CC4)=O | A978F9F28C685574_1F671BDCBF77158D_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C=C(C(C)C)C=N3)[NH]4)=O | C7DEF95284F27DC1_72DF13D8F4DB6C53_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=NN=CS3 | 107067E4DD1F294E_AD5D4BF5E8047427_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C4[N]3CCNC4)=O | 1B166BFD0C4C9E74_024C1E1F9DF6D3F4_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[NH]C4=C3CNC4(C)C)=O | AC2860A292A46C38_965F81C06A8E6915_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=CC=CC(=N3)OC)=O | A623D1022EA110B7_72EBEE05DCC886C2_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCOCC3(C)C)=O | E5D97611FC5F5CAC_4637B36E83EB351D_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(COCC=C)C3=CC=CC=C3 | 77FD0E59281C10E7_AC6A5360CBB0B1AF_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(NC)(C)C)=O | 01B8B313835EED28_21FD94DBA66EEB6A_6038_DP | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CCC3(CCC3)CN4C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 4EA1A13F7519396D_DD02AF88796D3D00_6038_UN | 42 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](N=C3)C4CCC4)=O | 50D4D8A4226247A7_5460B45ABA81C73E_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C4[N]3CCNC45CCC5)=O | B30452C809CEED35_5412DC7288F6B2F5_6038_DP | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](C)C4=C3N=C(C=C4)C5=CC=CC=C5)=O | 5391D322490384E3_B3FACDC5202182B9_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3OCCCC3(C)C)=O | C2ADED8DA19123D8_9F548ED226E7D535_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC=CC3=CC=C(C)C=C3)=O | 1114F309F6398794_FC00597D9E80F022_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3SC(=C(C3=CC=C4)Cl)Cl | 217A5923843F0618_61BFFF0FBB091E31_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3N(CCCC3)C4=CC=NC=C4 | 097D848AABDEF4F2_66A2A6EAD2CF6759_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)SC4=CC(=C(C=C4)F)F | 3BED69A0F624E260_096F5AFE07914422_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC)C(=C(S3)[S](=O)(=O)N)OC)=O | 2B2F2EFF788F0F1F_814C099CB69DB166_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CCCC)(C3=CC=CC=C3)C4=CC=CC=C4)=O | DFD8871687A0A153_EAA821E2639DC28A_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([S](N(C)CC=C)(=O)=O)C=CC=C3)=O | 596D096BB701FB23_73FED18A84E490D7_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C(C)(C)C)COCC=C)=O | 7BE89695CE940432_E44CA9A86ED27106_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CNC4=C(C3)SC=C4)=O | 9D28C919A31A4579_C579AEF9263C8BDE_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[N](C=N3)C4CCOCC4 | A81717A0A38EB03E_F16D760AB12509C3_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=CC4=C3C=CC=N4)=O | 9F96D0DBE9827F28_C4AF9F75466FF429_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4[S](N3CCCC3(C)C4)(=O)=O)=O | A94AFA1153ED4057_FFB374ACFF53F232_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C)C4=C3COCC4)=O | 5C81028DE52AA766_24F7523D5B303F0A_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3COC=CN3)=O | C6EDF9D6D84727D4_1A85751C8ABF7E38_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3OCCC3C)=O | 2AB5768C75B65C22_FE659620B39317C3_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3(C)CCCO3)=O | 68445AA81DDE0C46_5D54DA51812DF6F1_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C5=CN3C4=C(CCC3C)C=C(C=C4C5=O)F)=O | E8B149E1EB779C72_EAB3DB0598F50891_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N)[N](N=C3)C4=CC(=CC=C4)F)=O | BBFACEB2BA2FC604_7482043E82CB32C3_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC=C4[N]3CCC4 | 1B83B117DDDF4433_C998DD7F7303D542_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C(=C3)N)C4=CC=C(C=C4)F)=O | 5A526882098CDE6E_EAACAE45550F5B0D_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CCCCC)(C3=CC=CC=C3)C4=CC=CC=C4)=O | FCE8E0597E2EFE6C_0046695CC33BAA65_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C3N=C(C)C=C[N]3N=C4)=O | 8E5AE532C630CD22_C9B6D84C780E1CA8_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3NCC3=CC)=O | E77A7C88B5E89CD6_883D5BBEEBB01838_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3CN(CC[C@H]3C)C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)=O | DB4939537C2AC202_BF8E8FE08AE3A5CD_6038_UN | 40 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3[N](C=CC=N3)C=C4 | BEB6898B12DC7C01_B03B6FFB002A61C9_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CCC3=C(C=CC=N3)C4 | DD1F15D76EE28E77_1285771ED2BB0FE6_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C)CCN3C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)=O | 9E225EB851C46ABE_E1372916E8E4CB38_6038_UN | 38 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@]34C[C@H]3CNC4)=O | 44CE382955235243_6842A5443E977553_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3SC=CC3=CN=C4 | A39E6C52D864431B_68653E7BDD97E959_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(COC(C)C)C=CC=C3)=O | 6E080C620B926223_76A5E9E794378674_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC=CC(=C3)C(C)(C)C)=O | 81EC41779C8BAB7D_F540C6FC77967280_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCN4C(=O)C(=CC=CC3=CC=CC=C3)SC4=S | E394A6403E167410_DC7B76B7F97D807F_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H](C)C3=CC(=CC=C3)C)=O | 43E826A709544122_BC77570C5E9834F3_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3NCC3C)=O | EB41F342BA250C9A_89234DDA78B304AB_6038_DP | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(N(C)C)(C)CC=C)=O | 4CE769DC6782B2D5_9C557454AC42A15D_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C3COCCC3=N[N]4C)=O | F771AEF09D6987A7_C724EF395639EFA9_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C([S](NC(N)=O)(=O)=O)C=C3)=O | 5943ECABD42FF371_EE5AA6364A8972A2_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)C4(F)COC4 | 05013C4C1BFA90E1_7CFE9E221CF078D8_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=CC4=C3N=CC=C4)C)=O | 1C9AD9193FE2CD25_0F5C949CB1D25700_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC4=CC=C(C(C3=CC=C(C)C=C3)=O)[N]4C)=O | 5AE08D873DF3F9C9_93EF0B065C723216_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC4=C3[N](C(=N4)OCC)CC5=CC=C(C=C5)C6=C(C=CC=C6)C7=NC(=O)ON7)=O | E85D1B91455B9E3B_A5A4BC6DB1F3C282_6038_UN | 47 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C34CC(OC3C)(C)C4)=O | 703F9D13E1071693_B9AE6D5D75282F08_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[C@H]3CCCNC3)=O | 74A0BD1AB03E50EC_E84C9A2CF7B75CDB_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[NH]C4=C3CN(C4(C)C)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7)=O | E252DF85CA4F1494_FA7DE7D510BB9769_6038_UN | 43 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[C@@H](CC)C(C)C)=O | F903D9E2F1835AB5_E3739EF5597A9695_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=CC(=C3)C(N(C)C)=O)=O | 8C3722C1F30AAB3E_AE5E73827D50A895_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCNC34CCC4)=O | 5D0339D2DA854CA9_B038AB33CE6BD464_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC4CC3CCNCC3CC4)=O | 64A9698ADCF3A212_C4180DEF149906EF_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)C#CC4CC4 | 86429FAAAF475CD6_5308CC642AFB9D1B_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3O[C@H](CN(C)C)CC3)=O | 189389369E6C6F53_BBD0321699B09D28_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CN=C(C(OC)=O)C=C3)=O | DC25A4FC089AD34C_54BB50185A4DE04C_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3CC(CN3)(C)C)=O | 00E70B2DE520ACEB_0308BFF6678599E9_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C34CCC(CO3)C4 | 236A9506E64F39DE_9571D7A60E4B87E5_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCCCN3C6=C(C(C3=CC=CC=CC4=[N+](C)C5=C(C4(C)C)C=CC=C5)(C)C)C=CC=C6)=O | 45344C2E5E5A87D3_FA409913C5B45081_6038_UN | 49 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@]3(C)C[C@H]4CC[C@@H]3O4)=O | F319EB6CEF78EBC9_4454371E213FECA9_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC4CC3(CCNCC3)OC4)=O | D4985FDA8DF21779_43C65D9AB8CCF11A_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4CCCC34 | 53419F81BD96528B_0456A313FF7850D6_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CCC3(CCC3)OC4 | EDC113CC56BF70BD_54B6C37C9EC7E068_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC5=C(C=C3)[N](CCC4=CC=CC=C4)N=N5 | 64A68ACF61C7B66C_CD7EAE52E944AA72_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CC3=C([NH]N=C3C)CC4)=O | 939F20BE53184B4A_8DB22971434F6145_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CSC3=NN=C(S3)N5C(=O)C4=C(C=CC=C4)C5=O | 8BD6D10C86B47A0A_E4D1FAEAD875233D_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C34CCC(C)(CC3)CO4)=O | CBD84C042005AE53_1385FDEB10DF71EB_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3CC[C@H]4CC[C@H]3O4 | 3302C0D5597D54AC_9DAB969DB7FD5DF6_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3([S](N)(=O)=O)CCCC3)=O | 6BB35C0C21A4B964_C59FCDFD01FB0105_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCN(C(C(C)=C)=O)CC3)=O | 2D8C653BFB86D933_58A3902162E0FCCB_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NOC(=N3)C(C)C)=O | E8A421AAF4CB9CEB_47FDE13A946668B2_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H](C)C3=CC=C(C=C3)C(C)(C)C)=O | 48D987B329C56B76_0FDF47C6EC07BA99_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCNC4(C3)CC4)=O | 7BF28B8B73F6B5BE_373E45117F878426_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC4=C(C=C3)N(CCC4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 00632769C98D0BD6_9BFB922FC7DB64C5_6038_UN | 43 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C34CCCN3C(=O)CCCC4 | F1ADE9DE52E88933_DA2FEA5C325DCA94_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[NH]C(=C3)C)=O | AF54AE4E2D68CC88_D69300B247ADA3B0_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3OCC3(C)C)=O | 5DC3B8955CAE8AA2_DD75D1EF8ECA8DBF_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C7=C3[N](CC(C)N(C3)C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)N=C7)=O | D6C68C2EED038F16_B0292022B1CE8821_6038_UN | 43 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@]34C[C@H]5C[C@@](C)(C3)C[C@@](C4)(C5)C6=CC=CC=C6)=O | 2C9CB3D25E3DECD6_F923B866FCBF2185_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C(OC)=O)CCC3=C)=O | 28D2E1BDC70A4959_A34AAB4A113C42D8_6038_UN | 25 |
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