smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC(=CC(=C4)C)C | D2DEBE66E0468970_8C6BCA2CC09ED810_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NN=C([N]4C)C(F)(F)F | 6DACEAC84B289736_1C2D08AED31F3F71_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=CC=CS4 | 3B65EDFC4E2525B4_012F78190ED336AA_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCBr | 5476F69A7AD8731D_CDCB5F5045AE4B03_6031_UN | 23 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC#C | 4EF8DB580FD44D5B_D4FDF16B3D0E3201_6031_UN | 22 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN(C)C | ECD1553E834D5EC3_D7E57D6845FB05DB_6031_UN | 24 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCCC | 28B7806C597B4AC9_5514011844BB3F70_6031_UN | 24 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC(C)C | 1FBF8337A5FF0F89_677885F65C71DB41_6031_UN | 24 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)C | 27CB15C6F03AE11F_88176BE7E008E723_6031_UN | 23 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC | 1A224C3D8D4BDF7C_D84A07F15830D1CD_6031_UN | 22 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOC4=CC=CC=C4 | 108488E090E8E560_4356C022FD6DD0D6_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCNC | C662366FF9890982_37F64CE5C216007C_6031_UN | 23 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCS | 3C29E925C86667AD_CEFE3E9F0727D132_6031_UN | 22 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCCO4 | 1BC0BA0C447D7236_519879405C9CB8CC_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCCCCC | 1003EBB7C137CD70_741D8BFB5828D4AB_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CCCC)CC | 5ED83380B2EB264E_F7EC7EB3523D3A96_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC=C | 99AEC7513A472942_BA6C2C4941C0B053_6031_UN | 22 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CN=NC=C4 | CE799DFBEBBCEF75_6FA0E4EDF2E8E4C2_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCOCCOCCOCCOC | 891C91B0A4269003_F485FDACB3C7B900_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCCCCCCCC | 8A785C3BD3429C07_C2E67FE9EF04406F_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCCCCCCC | E059AB25141AA194_9306A5208B6F111B_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCCCl | 2273E0B13E08AADC_990D6424A02C5E02_6031_UN | 24 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=CC=C4 | 303396D4894CB3FB_0E24255D22FA75F5_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CSC(=N4)S | EB8E8454F2787B50_BC06F918C80BBF25_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[C@@H]4C[C@H]4C5CC5 | C20F315FF6888F9E_B01BA1B5E37E7534_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(COCCN4C)CN | 15AB4F805B753EEE_8AEA8A457E7011C2_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(F)(F)C(F)F | 2B8CCB4DB9206BAC_1F2C27E1F24AAF51_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=CC=C4)F | 14CBEDCFCA31F90E_26E88534F61F8645_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN4CCCC4 | D659FB92C9C7BFD1_9B6D0B5C9F6450E3_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=C(C)N=CS4 | 717FBB9738F1CC98_DC56CA515D44D9A5_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=C(C=C4)Cl | 9F9494B99D7FD45A_D6FB9E293633249C_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CN=N[N]4C5=C(C=CC=C5)Br | 04DD218EA50E52C3_2356A9A5B22284EF_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCNC4=NN=C(N)[NH]4 | CEF6463183CF371D_837DB0756401FC22_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOC(C)C | C6EEDA203BD5BD29_627D64A517B673BB_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=CS4 | 650A31A018B2946D_055BF9856130AD1A_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CC4 | ADC83E168DDBEC97_BA5DB526EB9B7F94_6031_UN | 23 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCC4=CN=CC=C4 | 7F5B133B5F17EF7E_56F8D7D8083798D9_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCCNC4 | 3A1255D4810BC419_1C0BCDB06E7034A9_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=CC(=C4OC)OC | BC4400CB6D326F51_9F026D9EE4B56B88_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(OC)C=CC5=C4CCCC5 | 4CB03839545A8E07_7231D12EF8743A60_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4C[S](=O)(=O)CCN4 | 7D5285C92A07E66A_96C5EDD51FC19746_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4NCC4 | 2E058BECD9D84524_3252B7F469642A88_6031_UN | 24 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=C(C(=C4)C)CN)C | 112AFB72DD5DFDDF_8187245B3469793D_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(F)(F)C(F)(F)F | 6C377DA57BF593D8_6CBAD84487D070EA_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCBr | A0DC443634B2829D_1FF09F9649D05680_6031_UN | 22 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CN=CC=C4 | 32A35EA1CC23F650_CAE74CA763AEDF0C_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C5C(=C(C)C=N4)C=CC=C5 | 05EC2340F1793B77_E2DC2F8EFC7B72D8_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C=CC(=C4)OC)OC | B57A5D447A2E800D_15AADA7F11C61F53_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CC5CCC4C5 | E3C94F624BB17009_CCE8CAD047F9BD94_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(NCCNC4)C | 970DE0A7CD3964C0_3529985F9968C4CC_6031_DP | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)CN4CCOCC4 | 463FF69C9C6C789F_ADC49110DE5776F5_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H]4C[C@H]4C | 993C889F17B8B7FF_22A5DDC2206F13AC_6031_UN | 24 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC=C | 9384386EF6520EBC_E4D209E89087AC93_6031_UN | 23 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(COC)C(C)C | C8E52142A6574101_640EDBB1F866399B_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCN4CC(C)OCC4 | C532C49095B57A41_19F282D825728C18_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN4CC(C)(C)OC(C4)(C)C | A855D8689827BB4E_800E855C1EF2EA94_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H](N)CCC4=CC=CC=C4 | 1F5217AED5A755E4_3DF8F908B381BDF8_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC#C | 508D12BD330CDC1B_25DAA3B35695ACFF_6031_UN | 23 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCC4=COC=C4 | E63DF09F9155E965_31B7314E34811EAC_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=CC=C4)SC(F)(F)F | 4184BF095B617FB8_C74C2EA230C20E05_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCNC4=CC=C(C(C)C)C=C4 | C9AB58484A62F8A2_3018D16A17D78F96_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCNC4CC4 | B31614DCB7E2E5F5_55B477B31A41D7BA_6031_DP | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=C(OC)C=C4 | A3EEA8B45F741813_A59D304EA1F1B93B_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(C)COC4 | 60AF767F83609BA2_3D36BA9A003C3A04_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC(NC)=N | C1C1263E81D8B9C0_CB5B095C13773654_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(N)C=CC(=C4)Br | 271E4DF30557189E_63944270A2A14FB2_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C[NH]C5=C4C=CC=N5 | 48287033BE3ABF56_8810D17FBAEB680F_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCNC4=CC=C(C=C4)C(F)(F)F | CE6C726B197A5D0F_4B4D7DF09553B57C_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCC#C | 0766C1E4B912DE8E_C3640684B6EFB30E_6031_UN | 24 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCCl | 625255C1093ED5A2_3FB0D06F9690B630_6031_UN | 23 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN4CCOCC4 | E9DC937D00B10B4F_81B759F2EA3FDD94_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=CC=C4)S | F695ED3303637A8D_5AF9AAF80CFF6B3F_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN4CCCCC4 | A9F8F76EC3A88CB6_EE92635EA22568FD_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCC4=CC=CC(=N4)C | 022DEE287093347B_FB94C953606FA78E_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H](N)C4=CC=C(C=C4)Cl | 506A67F33DF29D04_AB583B1B50D577C9_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC=CC=C4 | CAE72ACFB6744A10_9BF6BE6A1589DC6F_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCC4CCCCC4 | C11DC15BF9D3C4B5_325A10DA7452B644_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=CC(=C4)OC | 71D9AA681D093A67_E3E97E178B30D91B_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(OC)C=C(C(=C4)OC)OC | 510363606BEAA2BA_0541CF04B5BA34C1_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)(C)CCl | 755903E17F7FF8A3_DFA9F16EE7F09CB8_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOCCCl | 6ACD1B6C1B9C2F84_FA1F317666BB7BA7_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H]4CCCO4 | 6475499FA9E258DE_AB2F22CD1CC941D8_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)(C)N | 844EB97817A1EC1D_953E117A7904150B_6031_UN | 24 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C(OC5CC4CCC(N4C)C5)=O)C6=CC=CC=C6 | F350160F492EC04A_2FFBF83E1AEB59F1_6031_UN | 39 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCC4=CC=NC=C4 | 297FBA3B38C0C399_88A7ACF1F1C72E70_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCN(C)C | 37A86734DB5351BA_429108277DB3AE65_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCC4=CC=CC=C4 | 5D62611FF47852C4_B5403539BF59BC3C_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4CCCCN4 | EE947806E81DEEA3_20E3B5A61F127F8A_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOCCN(C)CCN | FEA741FAC6B17204_61E54EB5CA0EE354_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC#N | CA8DBE06EA908645_914A5EFAD5F7909F_6031_UN | 23 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C=CC=C4)F | 5FCBED5AA24FA753_C28CBB4E8F72970D_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CC4(C5(C)CC5)C | 0643E3A89C0C8623_2CDD4D332BF4D40A_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H](N)CCC4=CC=CC=C4 | 62D04C5DC55DB108_996536800DEC0CE9_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC45CCCC4(OC)OCC5 | F9DCF30CC0DE9ED4_8C93CF90DED7A1D3_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC#CC4=NC=C(C=C4)OC(F)(F)F | DAE3CEB72E230C10_167A49FD83C9721B_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCCCCCC | 8016C51174809F25_0AB9AF317D27B3F9_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN4CCNCC4 | F2165151E5300D54_2AA4104652327751_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=CC(=C4)O | D200ECA0C93D4E3A_CDE72860761E1ED1_6031_DP | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN4CCCC4=O | B00C789FB413A75A_395DDFADF7D376E7_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOC4(CN)CCC(CC4)C(F)F | 0F83C014C17130E4_C76971BA45F8A918_6031_UN | 33 |
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