smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
COC(=O)N1CCCC(C1)C(=O)OC2=COC=CC2=O | CA9C5731D3B1383A_4CC607E9E24579C6_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCCCCCCN | D826F17EAF4791D0_F0BA1811CDF9E7C0_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2C(CNCC2)(F)F | 8CDDF39F84A5BAB9_0803D889D709B76B_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCC(F)(F)C(F)F | 01F858D7B1CE1987_AD7E546685C01566_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(C=C2)[S](=O)(=O)O | DA0AFAE0164A0981_02686D26518B93A7_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2(C(C)(F)F)CCOCC2 | 15F37B49F21436AE_49E4FB709C7C534D_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@]23[C@@H](C2)CCCN3 | DCACC7F635D9AA38_037B86EC0ECB113B_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OC[C@H]2CCC[C@H]2N | 819EAEC6FAB36CFF_B4D8607DA08D9E33_6031_DP | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC23CCC2CCN3 | E8159205224F38FB_D35DD42F109E374A_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCC(N)C2CCCCCC2 | E8A0BB060424680D_9BC0805AC4E12C75_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCCC2(N)CC2 | E6FA9847076C7C10_894F003BEAE7C0ED_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC3=C[N]([C@@H]2[C@H](N)CCCC2)N=N3 | CCFEEF2C74A7DD66_88847ADE9E2253FA_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2COC(C(C)C)(O2)C(C)C | 1DEFC87A7FFBFBEC_BCC44A9F3B0276CA_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2CC3CCC(C2)N3 | 75CF3C093C51DB1C_AE4A95804E38D514_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=CC=C2)[S](=O)(=O)O | 0D24C690F19ED5F6_EA65D410D181D277_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC23CC2COC34CCC4 | 639F86C8E515758F_A03873123441F785_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCC2CC2(C)C | 4054A4BBC2CD7602_564B1A12740FC281_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=C(C=C2)Br)Br | FC0E30786F66B9E5_3EFE7AFFB1C6548C_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCN(C)CC2CCCC2 | 98055232E71A8007_93D3864B3656D1FF_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCCC2CCCC2 | 2933FFD25DFD467D_E31E5D82199EB697_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCC[N]2C=NC=N2 | CB29F2CE1A230BE7_909D432DF35411FF_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)C2=CC=C(C=C2)F | 3F92A2DA9E089DE2_1C2070CF3A711C3B_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC(C(C2=CN=C(OC)C=C2)N)(F)F | 7795AA56C3C32B18_D2AEA94500DD4BD4_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=CC=CC(=C2)OC | CC64C2AC45890DC4_A19746288155E63F_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=C(C=CC=C2)Cl | 4AA7F4F03398AF7A_4BA450FF7BA7E884_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC(=C(C)C=C2)F | 13E87C833BDAE7B6_4F16F8D430B4B653_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC(C(C)N)(C)C | 0E1E2ACC7E7AE69D_9E12468A78488030_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCCNCCC | 22F433D379634A5E_5029D4B909A5E9F7_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=C(OC)C=CC=C2 | 10F8998324734AC9_95447DC0D1B3121B_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=CC=C(OC)C=C2 | 48C9CE6CD8EAF505_FD6E538A73E8865B_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCC#CC2=CC=C(C=C2)C#N | F83466EC27F0255D_44C0192F1AF3E360_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C(=CC=C2)Br)Br | 25626925515A263E_ABA664721D133D5D_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCC(CC(C)C)N | 5F3DC038E3438AFE_AD8B775408319D7A_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCOC(CC)=O | 0D67388649A0E09D_A9492EFAFA6FDD0B_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OC[C@H]2CC[C@@H](CN)O2 | 01B40E2DCE2FAEC1_8270D32B0E03A6DD_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC#CC2=CC=CC(=C2)OCCOC | 5523D40CC7501171_C23DFB841AC4B698_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC[N]2C=CN=C2[S](=O)(=O)CC3=CC=CC=C3 | E8881617EE0146FC_05B1A8B5FD6058FC_6031_UN | 30 |
COC(=O)N1CCCC(C1)C(=O)OCC2C(C)(C)C3CCC2C3 | FA5FD6056C9108B8_0757BB73E596E051_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=C(C)C=CC=C2 | 774C0FA2BC9E22E5_36A0BB8D9E81ED89_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=NC=C2Br)OCC | 8B8DD6CD787883B4_526DA7A54539E586_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=C(OC)N=C2)N | 6BB505BD6439B189_390487A4B41ECC69_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CCCN2)C3=CC=CC=C3 | A63DC83E10CABC07_38BA0FC224CB7A63_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCC(CC(C)(C)C)N | 9A4133A45F90F4DA_6468DE72B296FB12_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC3COC2(CCCCC2)O3 | D37D8943DF7BFEF5_104DFCC1428E92B6_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2C(CN2)(C)C | B02B372CB3161D0E_90F21351AD9A316B_6031_DP | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCC2CNC(C2)(C)C | 51D8DB12C03DCC63_3F2D358F11E9AC63_6031_DP | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=CC(=CN=C2)Br | 94A7A61D7F03AD08_E4B889AC00AF89D3_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2(N)COC2 | C2850218A254FFA2_8E7008C3E418C6F0_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OC[C@]2(CN)COC[C@@H]3CCCN23 | 6112D80FC9BAED40_0D324101F0BA7E63_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C[N](C)N=C2I | CD81AC2931BBB3C8_5CBB9371DFA8B975_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC(CCC(OCC)=O)(F)F | 5D0BF8148740E021_03FA54241A66CD6B_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC23CC(CO2)CCC3 | 89AC817FE7CE46ED_3E50CCFC5B73DB8E_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=CN=C(C)S2 | DDE9E4B012201432_1B24906166FBC73A_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCC[C@H]2NCCC2 | 076AE836FB3CB121_1F3B748BD4559157_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC3=CC2=NC=N[N]2C=C3 | E005E3C2FD9CAEBE_4900672CB57C63FB_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=CC=C2)C3CC3 | A031B503FAD0218A_5245BACEE5294EBD_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC3=CCN(CC2=CC=CC=C2)CC3 | A085772B2112AE4A_211E69A075A16C80_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCCN2CCNCC2 | C8F441E1A52DB206_B332387D41E09885_6031_DP | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2C(F)(F)C23CCC3 | BC72D7C4DE31C249_41D7857BF82863A7_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCC(C)(N)C(F)(F)F | F97AAC49000071FC_DB01DED4D63BBE31_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=CC(=C(OC)C=C2)OC | A76DA8A433BB6A06_1407B31D03F4BDCE_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCC[C@@H]2NCCC2 | DD16028EFFAADFDB_2BA1DDE364952EE5_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCC(N)C2=CC=C(C=C2)Br | FC1648854227CDA7_888C78D4998BFB4A_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=C(C=NC=C2)F | 81F11492E255F4F0_E04E8FB9668BFE67_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=CC(=C(C=C2)F)Cl | B1FC5CF40A71BEB9_5FD78EDD872732DE_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCC(C2=CC=CC(=C2)C)N | 275C9E94C2DD8008_27CACAC1A1D80535_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC3=CC=C(B2OC(C)(C)C(O2)(C)C)C=C3 | 019EB94702545D1D_4E6C5548F6865162_6031_UN | 29 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(OC=N2)C3CCC3 | A9FCB90B6275DEBD_8495753AF8713BEE_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCCNC2CCC3=C2C=CC=C3 | E726DA265AB9AC89_FE0EB62EDB01F8EF_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCCCCC2CCCC2 | 2CA6DF1EDFEE61FA_6B364BE0C32998AB_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=CC(=C2)CN)F | 13A44D27A72EDD5A_B94A5A864294FFE7_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCC2(CCN(C)CC2)N | 3401FA548C96D991_89DA0826D373127E_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C[N](C)N=C2C3=CC=C(C=C3)C#N | BD60791B37CA2F50_914C7FC1ABC5F78B_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCCOC2=CC(=C(N)C=C2)C(F)(F)F | CBB3BE58A43CA17A_2BDE94D16CF33C0C_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCCCNC(C)C | BFC6132D0A446A98_ECBFBF2DF9951CDE_6031_DP | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=CN=C2)C(F)(F)F | B0D01C09461E104B_988DFB52340CE065_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCNC2=NC3=C(C=C2)C=CC=C3 | 49C6D837CA380616_FAC60910A88D1993_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC(CC(C)C)N | C071EF45FEDFC1E0_9B534AA7381C8BD6_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC(C(C)(C)C)N | 2493B5C895729C47_4766666C2C0C9576_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCC2CCCCN2C | F4A1438AEB390552_C22686216DDBB6C3_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC(C(OCC)=O)N | 2ED6FD0D4C7B31E4_DE616100B7087A37_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC3CCN(CC2=C(N)C=CC=C2)CC3 | 1E53504F4DFC7459_87C46D6E86AA75A4_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=CO2)C(OC)=O | F61166EE08764307_4EBABCCACA290D3E_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)N(C)C | 70EF7CB5362EFBA9_9D0E63EAAC053C8A_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC(CN)CC2=CC=CC=C2 | EB7E8A45EA735FF5_444974A25FFAEBB6_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC3=CC=C(OC2=CC=C(N)C=C2)C=C3 | 020DF8A6B80066AD_4493DF5831069571_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCCOC[N]3C2=C(C(N=C(N)N2)=O)N=C3 | 1B416409BF71E700_ACC2A51E664CFDE6_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCCN(CC)C2=CC=CC=C2 | 5AA798C9D4F09052_338BB95063878B51_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCCC2=C(OC)C=C(C=C2)Br | 5EA7C58619A635B9_3C6DAA9906D89F57_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC[N]3C2=C(N(C(N(C)C2=O)=O)C)N=C3 | 6C80754B19FE1F36_05D3FFAFB4F448BE_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)NC3=NC2=C(C=CC=C2)[NH]3 | 455BBEBC3FB72E5D_B3AB0ADB40A2FA18_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC=C[N]2CC3=CC=CC=C3 | 31C6D315D7CAF853_85712D992C4E5FBB_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=NC=C2)OCCOC | FDCF33406CD87A95_B87110A4FA30EFDD_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC#CC2=C(C=C(C=C2)Cl)Cl | EA93EB11DE5A2BAD_2AD945EACB1FB7EF_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C[N](N=N2)C3=CC(=C(C=C3)F)Cl | 76F2E472319EDFE0_825F93A7D699A5AD_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(N=C(C)N=C2)C | 0D2CD384A9A250DE_C5C94BA07279CD6D_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCN3C(=NC2=C(C=CC=C2)C3=O)S | D6B60B57F27E033B_DA754D63E3EBD395_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NN=C(Cl)S2 | 26E5CDE0E0E89200_818E840CB5DEC79A_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC3=C2OCCC2=CC(=C3)Br | AE5D89670D7C49B5_E0E35E7359D3C633_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCCC(F)(F)F | B55C4FB46E990F42_5802290708E9C80A_6031_UN | 20 |
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