smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=NOC4=C3CN(C(C)C)CC4)=O | 88961E45558FB99F_F0BCF87C0C5B0066_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCOCC3)C=C | 4A884003D018AE58_8AF1239EF9D0A133_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=N[N]3C(=CC=CC3=C4)C)=O | 32C7B391EEDEB383_113C73D82BEDE507_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[N](N=N3)[C@@H]4COC[C@@H]4F | 765442F416759A1F_88A56A422D4FBE01_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](CC)C(=C3Cl)Br)=O | 44377E3728A6C307_EFDF9CFEA4D47A2C_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C34CCCN3[S](CC4)(=O)=O | 04F01E62281E4F0B_6FBF195070989294_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C34CN(CCC3)[S](C4)(=O)=O | 811EEB4FE13EDEC4_A04686581FC5B501_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)N=C(O4)C5CC5 | B408459C2867A876_14C8189E105FC209_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C[C@@]34CCCN[C@H]3CCCC4)=O | B5D1430114C6401A_1BFA0EA490CF7678_6038_DP | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@H]3C[C@H]3C4=NC(=NO4)COC)=O | CFB1642C4BD33869_8929072B56A36684_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3(CC(OCC)=O)CCCC3)=O | 9C9DD1B78799DA00_5070FA2F5A6EC1F9_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C(NNC3=CC=C4)=O | 46086920BE3ABC97_8A4705FB98FA1351_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCC4(CC3)CCN(CC4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | F261AA9A48F2A029_8F25ACB977EC8376_6038_UN | 46 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C=C(OC(C)C)C=C3)[NH]4)=O | 82FC31E9B5BE7580_DC76F046238D7795_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C)C(=C3Br)Cl)=O | F41A78B5C560B635_A065DDD4C5C6F767_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC=CC3=CC=CC=C3 | 60F9B78AF18B8E5F_E97C1E7EBB659DCE_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC4=C(C=C3)C(=O)N(C4)C5CCC(=O)NC5=O | 0013F17960096159_35EBEC671E1195CD_6038_UN | 37 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3CC(C)C4=C(C3)[NH]N=N4)=O | F7D577AFF9F04E14_95671F7A61FF002D_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3C[C@@H](CN3)CC4CCC4)=O | 541337DE7915E663_6EED19D63E543748_6038_DP | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4C[C@@H]3COC[C@H]3C4 | F7B078106A8D1C73_82147F4E0375932B_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N=C[N]3C)N)=O | 6580D3F1479E7D03_F27C7E69E20693E4_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C)C=C3)C(C)(C)C)=O | 07077B311E507DA0_9AE73BE3529DD16A_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCC3=N[NH]C=N3 | 167EF7C5CDEAB360_F69C9DE3F711C9FE_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3OCC(C[N]3N=C4)OCC5=CC=CC=C5 | D2B1A26799801BD7_07EE05D0C47D92FE_6038_UN | 35 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(=CC(=C3)C(OC)=O)F)F)=O | C6E95BB1699E0B45_86C162CD79B2222E_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(N=C3)SC=N4 | E7A7DD4D4614009D_91BEE418589FA3E9_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C34CCC(CNC3)C4)=O | 5ADDA93892927BEE_99C46633638D4FFC_6038_DP | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(C(CC)C)NC)=O | F2C1E178BC4E34D8_3FA7BB4CE11AE5BE_6038_DP | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC(=C3)F)C=C | B5005B9A50A2A110_F3578733C0A75D82_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(C)C3=C(C=CC=C3)[S](=O)(=O)N)=O | BA747E328066BDCC_0767CCA3EFAB56B0_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)C4=CC=C(OC)C=C4)=O | 937A0F871C388C76_98CE9C9F2C8D401E_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC7(CN3C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)CCSCC7 | 08600BBEA827F049_9D27251737A2E78D_6038_UN | 45 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[N](N=N3)C4COCC4=O | 82BF7D3B0E387396_276DFC08714F9C30_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(C)C[N]3N=NC4=C3C=CC=C4)=O | 57B1D3512449B3A4_FEF3701FAE0FB7FB_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(C)[N](C(=C3)C)C4=CC=C(C=C4)F)=O | 3F93B4D164E0713C_23617694F5ADFEEA_6038_UN | 33 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@@]34C[C@@]3(CNC4)C)=O | 4635F9228BD66356_5F36F7C5E9BC0069_6038_DP | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C(=C3)F)F)OC)=O | 22FFCD827CCE96B8_34DAF7B6B216AE9C_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C6CCN(C(=O)OCC4C3=C(C=CC=C3)C5=C4C=CC=C5)C67CC7 | 5AB1C1F1404191D3_D93C3C40D7B5EE9A_6038_UN | 42 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)C4=N[NH]C=C4 | 27C5D07C4C70800F_1B640226F793499C_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)C4CCN(C4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 5B0331BB141295B0_4D07601455730948_6038_UN | 46 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC3CCN(CC3(C)C)C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)=O | 77CB1394DE2AB4E7_BBCD02FAC0083D31_6038_UN | 44 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC(=NO3)C4CN(C4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | C03E0C7A92FF5F2B_D1111E3FA602C273_6038_UN | 44 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CCN3CCC(N(C)C)CC3)=O | 70FBF6146B04124E_E97B77796F8E83D6_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC4=C(N=C3)[NH]C=C4 | 6385C7C41CE6E917_C31DE3E24F02E561_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3CC4(CN3)CCSCC4)=O | 0DE4D07AFD88576D_2DE3B16D93CB1D42_6038_DP | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3CCN(CC3)[S](=O)(=O)F | BCB4F7CB9763340C_DBC345AEFF6C3C92_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)OC4CN(C4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 54A6159E88A4A0A5_CB8622C263F43896_6038_UN | 46 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC4=C([N]3C)SC=C4)=O | 21264A48195E2918_7B6F0ABDD6B22EF8_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(F)CC=CC3 | A4EF46D01921BAEB_F74FB07B1A1472B3_6038_UN | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)[N]4N=CC5=C4C=CC=C5 | 0FA6E106B4D2B9AD_27FC947DAF6711FC_6038_UN | 33 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=CC4=C3CCNC4)F)=O | CC26DCA053984C38_916D6C4750220638_6038_DP | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4(CC3=CC=C(C=C3)F)CCCCC4 | F7EA3586EF0B5EF9_7D98DA35625E81FE_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C7CN(C(=O)OCC4C3=C(C=CC=C3)C5=C4C=CC=C5)C6(CCC6)C7 | F53A3C8F6982CE75_A90B4DC500FB05D1_6038_UN | 43 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C=C(C)C3=CC(=CC=C3)F)=O | 26F5CCB74BA560E2_B8AD25542384B9C1_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C=C(C)C3=CC=NC=C3)=O | FE58A6249665C74C_2810ED89B5387AEB_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC=CC(=N3)N)=O | E176F144B57E0B94_95FDDC690B892DEC_6038_DP | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=C4CCCN[N]34 | 6E129F01D072B6D4_5BA5A4A6C22A60D2_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CN(C3)[S](=O)(=O)F | D4719B348693ADD4_0E47D4B2574708E2_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C([NH]C=C3)C4CCCC4 | 511395D0A6E13789_09346D4DEA92AA3F_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4CC3=C(C=C(OC)C=C3N4)C)=O | 50D324BB3B9E1FEC_73CD08D2E54735BD_6038_DP | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC4=C3C(=N[N]4CC)C)CC)=O | B92001E6784F86A7_389DBC8DD4BD562D_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCCCC3)C=C | 35B3C129F6097EBF_356055997FA55614_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C)C=C3)C#C)=O | 5011EF2187101FFF_4D88631C0F36CC65_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C3=NN=C[N]3C)C=CC=C4)=O | 3C5725864B8E94C4_65392D374D840268_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3CC(CN3)CC4CCCO4)=O | C3BC1D0E3BBBE25B_96F2545B07DDAAA3_6038_DP | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@H]3CC[C@H](CCCCC)CC3)=O | F1E77B29AC0A7FA2_55A2204CD14C055C_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)C(=O)NN=C4 | 13F0C4F1B31EF820_AD8BB7B93E3054C4_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=NC=C(N)[N]3C=C4)=O | 6BAC20D1EB87BD46_AFB661A94FC9A73A_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(COCC3CCNCC3)=O | D52BAEAF2ABDF137_76EF2EAA453578F9_6038_DP | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3CCC[C@H](CF)C3 | BA22659AD26121BB_ED8628FCE06FA4AD_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CCN3CCN(C)CC3)=O | 628D0B37E06F9CA7_FBC62C687C10C83C_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC(=NC=C3)N4CCCC4 | CBE2953E5F491A10_CDF26216299F0B82_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=C(OCC3=C(CC)C=CC=C3)C=CC=C4)=O | FC30BEAAD936FEF8_A65EC7A645115F55_6038_UN | 34 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4CC3(CC(C)NC3)C4)=O | 5E0AFC451320EA20_69106D7C0F494323_6038_DP | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CN3C4CCC(C3)C4 | E8BBECCC2D691EFF_120ECD970F4CA2DC_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CCC4=NC3=C(CCCN3)C=C4)=O | 09A17226D23B4530_F2C2956FA5E2CB48_6038_DP | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(C)C3COC3)=O | 6F344BC6246804D0_E457CC961C192E94_6038_UN | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CON=CC3=CC(=C(OCCCC)C=C3)OC)=O | E82CF9C41E167F7D_A9D00E9AE6EC70C3_6038_UN | 35 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC=CC3=CC=C(C(C)C)C=C3)=O | 1C79F8746B539E55_409DB4382E2B450F_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(F)CNCC3)=O | E7EFBB520A7D0374_15EFFE29282614CF_6038_DP | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)SN=C4 | A7F155F1ED3DA73A_D97910C55A5A735D_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C34CC3(C(OC)=O)CCC4)=O | 90096F7BDE95A6EB_2A9A66B3B5B08535_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CC3=C(N=CC=N3)C4 | 0A949437826DFE05_EFC20D677FB1DE27_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](C=C3)CC4CC4)=O | 96CCE149E6900EA5_B590D05F6E6AE5EB_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC3)OC4=CC=C(C=C4)F | BEEDD91839369647_182E4E2207170DD2_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C(=C[NH]C3=CC=C4)C#N | A6D5AF9078B82251_333BC0CC562962E8_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=N[N](C)C=C3C=C4)=O | 913CD89576C9CE2D_6A82596EF60D30D1_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3C4(CCN3)CCCC4)=O | 7491A08B62D5604C_8E8A147DDCE4408D_6038_DP | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(C(C)F)C=C3)=O | BD3CAE13CC2954E5_DA799E190735C683_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC)ON=C3C4CCOCC4)=O | B8E3C1816CC48846_9958CD4D218391DC_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC(C)(C)OCC3=CC=CC=C3)=O | A98B6D02836FDC21_1BCEA7D0722C03D3_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(COC3=C(OC)C=C(C=C3)CC=C)O4)=O | 259ECBF97421F62B_14763CE850642846_6038_UN | 36 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3CCCC4C3CCN4)=O | 33D90DE9D73C4C79_271C6EBC6EBEF73B_6038_DP | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCN(CC3)[S](=O)(=O)F | 6BC16E2379E6049E_84AA346940D7B6A1_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)OC4CN(C4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 80DAA800D5D476B9_A56871632CB44204_6038_UN | 46 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3C4C[S](=O)(=O)CC34 | 1D4CDADE98DF800A_84C22A429E689C36_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NN=C4[N]3CCOC4 | 8BFD286B4CC7F422_2396127AC0721199_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCC34CCCO4 | 2F1120AC3CA1A1B5_904E96D374CDDF2C_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=CCCC3 | 12AFC8EFE5D7E2D9_983FD8B92868CE36_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CCC3(CCC3)C4 | 55F2EFDB370FB837_620EAAE552A98595_6038_UN | 26 |
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