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=C(C=C3)CCF | E21652CD48D3A38E_EC543D62911A0F09_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC(=C3[NH]N=NC3=C4)C)=O | 1166EFA8778659F7_A9632F87C6B6417F_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3NCCO[C@H]3C)=O | 5A4A87C94F419A25_2B83F750D8327A36_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC(=C3[NH]C=NC3=C4)C)=O | 85AEFC0A3B0907CE_8C24FF092BBC6AAF_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CN(CC4=C3C=C(OC)C=C4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7)=O | 3194294A5800DAEF_A3E13AE8D00CA4FF_6038_UN | 45 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CN(CC3=NC=C[N]3C4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | B9C795A61CD0945E_D9F6E26766668F8C_6038_UN | 43 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3CCN(CC3=C(C=C4)F)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 24B13EBC4CDBA117_2369349EBB65AC8E_6038_UN | 44 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(CC#N)C3=NC=CC=C3 | 782952F46B4DCFDA_7539B89A55935815_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC4=C(C=C3)OC=N4 | 5664AC33B5971112_C74883FCEEFB16D9_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC4CCCCCCC34 | E132C41B102EA582_6E29A8AFB60C2AB6_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[C@@H](C3=CC(=C(C=C3)C)OC)C)=O | DB6C007622E2662D_B3F048AD6C53424F_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H](C)OCCN(C)C)=O | 7E9508CE5FD2F08E_08348E56061536DC_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C]4(F)C[C]3(C[CH2]C3)C4 | 032227F890A252D9_30E522FD6CE9BA27_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3CNC4(C3)CCOCC4)=O | 9A17A79BA94FC7DC_5652ECD80F1E3E2D_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C3C=CC=CC3=C4SC(N(C)C)=O)=O | F4978215282595C0_9B878CC61A8CD016_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3N(C)CC=CC3)=O | 9A50C6B7090EA1F2_A516892560CACE2E_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C3=CCNC3)(C)C)=O | 6C001C1149D1EC01_A5577811FE8082E4_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC4(C3)CCN(C4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 9481B010AFB8F072_C0C3E446C3B8D170_6038_UN | 41 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@]34CCCN[C@@H]3CCCC4)=O | 56B2443996DF65CB_2D29803D8767B41D_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCCCCCCCCCCC(OC)=O)=O | 615EBD3DBF508EB3_9D34CD71AE2654DD_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CSC(=N3)N=[S](N(C)C)(=O)C)=O | 36FA92EB1BB77252_416207C8159E7648_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C=CC=CC3=NS4 | 35EFCCEF9D095670_B9F618B51AEC7677_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CC3=NC(=C[N]3CC4)CC)=O | 0199988538627FF1_97B3699973D26DE1_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C([NH]N=N3)C4CC4 | 4BB97CADFA596EB8_0CA734CC78608BAC_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC(C3)[N]4C=NC=C4 | A38AD8FA067E4E84_72B1D45F52B1EEE8_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[NH]C4=C3C=C(C(OC)=O)C=C4)=O | 5E416AC61CC08A90_33AC725F29E3A362_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)C(=O)C4=CC=CC=C4 | 3CD7A604615AFBAB_2A491C121493E5EE_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3(OC)CNC3)=O | 5453B0B69558F6A1_2F81AC477BCE39FE_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CN(C[C@H]3C)C4=NC=C[N]5C=NN=C45)=O | 44470D806C27B801_9A9C15515D3B0DF4_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(F)CCC(=O)CC3 | 835FBBBD5BB21779_924CDA0C7CBAFA2F_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N)SC4=C3N=CC=C4)=O | C2645877A8122B16_4AFDE89AE210CF19_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC(=CO3)C4CC4 | 9AD90D3994C212C9_641B76AFB95DDC23_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3CCN(C(C)C)CC3)=O | EF26EA43B8AD68F4_3619A6201CC08598_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)C3=NC=CS3)=O | DE21EE333826827C_80256E7657FA0A3D_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3N=CC4=C(C3)C5=C([NH]4)C=CC=C5 | 3340BADB6B6B7F3C_A81990306DEA3AB5_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=NN(C3=C(C=C(C)C=C3)C)C(C4)=O)=O | 79DD36AC9AB1388B_F3BC6763C19F182E_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C3=CC=C(C)C=C3)C4CC4)=O | E8D2CE5B14F1394F_24588C225065EBEA_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CN(C(C)C3CC3)C(C4)=O)=O | 161210935266D16E_AEE1A32F59577541_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=NS3)=O | 8DB7E3726DCD9446_227577683384C297_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCC(C)CC3)=O | AFF81AC38C6592DC_527B65D6E7F39FCB_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)CCC#N)=O | 92B89BCC8CDD2615_2B2C5B53FAA16005_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C34CC(CC)(C3)C4)=O | 0E0FC0BDB536BDA6_C622EAB64486D328_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(N=CC=C3)SCC4=CC=C(C=C4)F | F6CF3658B26BC9B1_342650009DC20F88_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=NC=C3)SCC4=CC=CC=C4 | 3D3FBE913C24A314_1E1A4E52AF145E84_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CC[C@H](C(C)C)CC3)=O | 273695BFA3EC521B_6329F75F18A46886_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NOC(=C3)CC(C)C)=O | 87AA70693AB3D220_258429551BBA6AE7_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3CCO[C@H]3C)=O | 288CA162A9F6D9A0_691361D416B7A5DC_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CCCO[C@H]3C(C)=C)=O | 7EB96C905DB3CCA3_602B881AD9F5F433_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3C[C@@H](CN3C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)OC7=CC=CC=C7 | 161362FE127B51F4_BAB9C6620F8B3901_6038_UN | 45 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[N]3C=C(C(N)=O)C4=C3C=CC=C4)=O | BB3DCEE8F623E8FC_3B231396D52F9063_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC(N(C3=CC=C(C)C=C3)N4)=O)=O | 49186FB19A588776_AA1961D10833B7B9_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](CC)N=C3C(C)(C)C)=O | F56770989B944D80_30E0FCC494396C5F_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3[C@H](CN(C(C)(C)C)CC3)C4=C(C=C(C=C4)F)F)=O | 52DF4620C2C8F0AD_BD65C46AAA808BA2_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COCCOC3=CC=C(CCCCCCCC)C=C3)=O | 4BAFCDC0351C1983_0BFF9C546CC71EDD_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(SC(=C3)C)[S](=O)(=O)N)=O | B09A086CC84B5052_4AD4C3D42BF70914_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CC4=C(N3)C=CC=C4)C)=O | 93522578B0CC14BD_ED95E731FC5063F2_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC(OC)=O)C3=CC=CC=C3)=O | A96C463800A5FC97_91B09B0E2F3022A1_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC(C)NC3)=O | 1D348B02A44E19C0_85C029D5A87C996A_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(N(C)C(=O)C=C)C=C3)=O | 0A31C4559B3AC8FC_1EC38AFA387E0632_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)OC3COC3)=O | AE300E693EF09C2A_D0624FB4B8AD1984_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=CC4=C(C=C3)OC=N4 | CDED2CAFF3FB34C8_ADFF388DE583848D_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3CCCN[N]3N=C4 | EB074AB19C1EB45C_CBA939D643A4BF2E_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CNC[C@@H](C)O3)=O | 15D584A483070B7B_28E398D46A9A9C53_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(F)C4CCCCC34 | EB9871818001B401_B3A8EA667BB403CE_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=C(CCCC3=O)[NH]4 | 72707DFDC30AF6C2_934747D9E1DE8351_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NOC(=C3C)CC)=O | 7A8B4D3A5402C176_308FC885EEB1A98F_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCNC34CC4)=O | AC37245ABB0A4F8B_3F24E3AD75E1AB61_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C(=C(C=C3)C#N)F)Br | A8508CDA7F51C635_37E8887145F4F69B_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4C[C@H]3CN(C[C@H]3C4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | B1679191780D3275_21EABFCDEA4C74F1_6038_UN | 41 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC4CNCC3C4)=O | EA7269A10993336D_B7D5A155677EC4CB_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(OCCCC)=O)=O | F8ED9445C102157C_8EF85841FBF8DD50_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3COC4(C3)CCN(CC4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 73C2CE65BB7D8BE5_63F20714F0E37EE9_6038_UN | 43 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCN(C3)C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)C7CCC7 | 0729E04CA36A0BD4_C51AC2B8833B6DBA_6038_UN | 42 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC)C=C(C=C3)[N](=O)=O)=O | 970AE0173530A3B4_FC41E44CAB62CFFF_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3C[C@]34CCCC5=C4C=CC=C5 | 05C5039C0D4190D4_A9E215202DF9455D_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)N4CCCN[S]4(=O)=O | F12230CDAD53158D_89A1BFE6AD016068_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=C(C=CC(=C3Br)Cl)S4 | 38B7581B25ED5F1E_68B262FF72432E19_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C34CC(C3)OC4 | 144E62378B73280B_3B16C0AA42C64527_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C=CN=CC3=CC(=C4)F | E2B652074E2BEF43_A1E630EEEE3C9A66_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C=CCNC3)=O | 21F7974AA4628BAC_BB6DD6FB18FCA30B_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3C[C@@H]3C#C | F7ABB6312C6FA980_6F261F2C0815B020_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NSC(=C3)C4=CC=CC=C4 | EF8604EECC09D6E9_C4F5E594FE557AD8_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C3NCCCC3)OC=N4)=O | F46EA23C4F7FD3E3_A9FC7A6D8BFA0350_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3(OCCC4=C3[NH]C5=C(CC)C=CC=C45)CC)=O | C63FFEDCAB55E7C3_4D5E57EC6EDDD543_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NOC(C)(C)C3)=O | 7C744669DA654AE2_22BEF5313ED1D181_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3[NH]C=CC3=CC(=C4)F | 4F1999B718ED5D2E_063832DBC7E168BA_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=C(CC)C=C3)F)=O | AE1842EA15B6137A_6F12ACD5A9687D15_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC(OC)=O)N3CCCCC3)=O | 9C6CEA002FC9C337_3A207DC68176CE7A_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC34CCC(CC3)C4 | 23E5481284F52A4F_468D2662BEABB130_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CC3=C(C=N[N]3C)NC4)=O | 54AC3780AD295199_180E258A40340E60_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CN(C(C)C3=CC=C(C=C3)F)C(C4)=O)=O | 921432EDBD9B97B9_213E36773B2DEE0A_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C)CCCC=C3)=O | C895AF59CD2AE75E_C170090645893B40_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC)N=C4C=CC=C[N]34)=O | 17334717E8E90047_10E679426186838C_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CC3(CCNC3)C4)=O | 20D19A03A0AB628B_E96CF7E79FA0C63F_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CCOC3(CCCCC3)C4 | CDB53C5A99F57F6D_ECD79DAFC0EC3DA2_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC(=NO3)C4CCOCC4 | 8A3D8A744A659608_754F5604EA2A9F22_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=C[NH]C4=C3C=CC=C4OCC5=CC=CC=C5 | E235EADEC90DE3FD_73AC37FA35DA08FB_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3CC4=C(CN3)C=CC=C4)=O | 44EC4FAC26420F2A_5AD5499C274F9AAD_6038_DP | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=CN=N[N]3C=C4 | 2EE9E8CC9C5A0DB2_1966742328CE8079_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=C(S3)F)=O | F4340408EAD81D15_8CFC02F071C7814E_6038_UN | 23 |
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