smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
COC(=O)N1CCCC(C1)C(=O)OCCCNCC2=C(C)C=CC=C2 | 5CF80D0155DC1C7E_FA6828CA902AAF76_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=CC(=C2)SC(N(C)C)=O | 8449058D4A9ECE54_C4A1FAABD62EAF91_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCCCNC2=NC3=C([N]2C)C=CC=C3 | E91DD51B6FE7077A_DA206154EB74C874_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCCN3CCC2=C(C=CC=C2)C3 | F6945856DE422713_A50AFB2F446672F9_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(N)C=NC=C2 | A9C9E88981077577_AFA104DFD09D7CF0_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCN2CCC(C)C2 | 5292496A5CAE9319_9071D9F3A76E477F_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2CNC2 | 9930B7D600231734_CBA77804FB6410B9_6031_DP | 18 |
COC(=O)N1CCCC(C1)C(=O)OCC2(COC)CCCO2 | BED25317D6AF60B3_4A2D4956B8FF0896_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NN=C(N)S2 | 7164CC5F6164DA95_C0CC20AB4F08BB7A_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=CC(=C2)F)C#N | 3AF40995C99B4D97_A1E57BD98BBA395C_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=C(C=C2)[N](=O)=O)Br | 5EC41DD95221C63B_8D1DCA4339565AC1_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCN2CCN(CC2)C3=CC=CC=C3 | B62675B4BC6F7EC5_3F87EB7D453AE1DC_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC(=CS2)C | 2B0FA6A3FBA7FCA0_936D4B4E5C6C5E88_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC3=C(C(=C2)Cl)OCCO3 | 921C69A396938EA2_AF11B38C311D351A_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=CC3=C(C=C2)COCC3 | 1D601D0235F3A90C_A770E1B6C663D906_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCNC2=C(C=C(C=C2)F)F | 3CC1E0EC9E9B5A90_47B69B3BF81046B4_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CC)CCCN2C | 34A082B2A9238622_4C640F4046ACA531_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=CC(=C2)N(C)C | 7DFD438A0EB8578C_967213F87306AA4C_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC(CC)NCC2=C(C=C(C=C2)Cl)Cl | 5B15765405E68750_CD0D2148E04A86B9_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC(CC2=CC=C(C=C2)F)C#N | 11E995B36856ACC1_4D67BD4C6236F392_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCN2CCN(CCCCN)CC2 | CF4D60E5E9C8FB67_A1959778823D1F84_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC3(N)CCCN(CC2=CC=CC=C2)C3 | 446C545D81094334_75006D9A15A48312_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCCCN | 50CA966F41C68DAC_EEAC80EF2BA2EF6A_6031_DP | 17 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CN=C(C=C2)Cl | 5B46C4D45856F9E5_FACD91AB86033DDE_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC3CCCN(CC2=C(C=CC(=C2)F)F)C3 | 3BC07C3FC489C69F_5122114F13887D0C_6031_UN | 29 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=C(CN)C=C2)F | 407BF7F918E8B6E8_EB0AC6F778525F11_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=N[N](C=C2)C3=C(C=CC=C3F)F | 616FA600E6CFD773_80616E5F82F9701F_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCCCCCCCCCCCCCCCC | E7D39BF4D1358A86_B0EF266B81EBB104_6031_UN | 29 |
COC(=O)N1CCCC(C1)C(=O)OCC[N]2N=C(C(C)(C)C)C=C2N | 02B52BA0C5C639D6_B0EF2D3BC4DC2460_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)(C)C2=CC=CC=C2 | DD66FF1CDD917B0C_E9729ADC83123DF7_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2(NC)CCSCC2 | C9ECEFB05118540D_BEC22084921CDDCF_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C[N](C)N=C2 | E6A2D0EBAEC66E27_E7A8B761C86591EE_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC[N]2N=C(C=C2N)C3=CC(=CC=C3)Cl | 73E9F06A2F79C161_DD061CA72804B996_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCC[N]3N=C(C2=C(C)OC=C2)C=C3N | 69CCAF734C9CD5C7_2248EF9707C6BC8D_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC3=C2C=C[NH]C2=CC=C3 | 4DB185530CF03934_393D1DC0F6275C97_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCN(CC(F)(F)F)CC2 | F7658CF68C54532D_7653BD42F06FC41E_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCNC2=CC=C(C=C2)C#N | B0303576F8CBC6FB_C6057BB590E586E1_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OC[C@H](C(C)C)N | CCD76388C4DC1614_5E3B181BD184C3B7_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCCN(CC(F)(F)F)C(=O)C2CCCNC2 | D99C572DCCAAA8CF_DADEE122A86E647E_6031_UN | 29 |
COC(=O)N1CCCC(C1)C(=O)OCC2NCCC3=C2C=CC=C3 | 28455E620F90FA93_E75B7FFD6E0D50B7_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCCC2=C(C(=CC=C2)F)F | DFAF9C1EA2AD3A5A_4DA671441FFA9015_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCCC(=C)Cl | C025632CC8A51FDC_D5292CF3E1181AF1_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC3=NC2=C(C=CC=C2)[N]3CC=C | 13FB18CC024D6118_B020F6486AFDE098_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CC)CCOCC2 | 358654FB9C8918B6_554B806218C0F347_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=C(C=C2)Cl)C | 9661C9DA6516C6E0_2A242FEB28B6C050_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC(N)C2=CC=C(C=C2)C(F)(F)F | 9CB2B26DDD9DD828_3983DC35AFBB9511_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC3=C(C=C2)N=CC=C3 | 9927AF58CD9E1A92_7A301F076B9C7D25_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(C=C2)OCC3=CC=CS3 | 073DBF647C768B1A_1E63CFEBADBAD68A_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OC[CH]=[C]2C[CH2]C2 | 02E6F90476D7DEB1_9D3DA01478286815_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCCCOC2=CC=C(C=C2)F | CE786178B6197EBB_2697D7E211D8BFEF_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=NO2)C(OC)=O | 97C22DED5BABC586_A2E38B06B007B868_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCOC2=CC(=NC=C2)Cl | 68C8BC7095C81101_C8ABA616DAFEFBBB_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CN=CS2 | 650FDCD41D461BB9_F1BC5F1292801BEA_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC2(N)CCOCC2 | FAADDBC3D9CFBE17_00BD623CAB5782F0_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CN=C(O2)C3=CC=CS3 | D189636CF506C722_7A37456EF88C7A64_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCNCC(O)=O | 85FB073FB5A687A3_BCC6AF9723667041_6031_DP | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCCN2CCNCC2 | DDE8AAD848453B4B_05C994DD220256DB_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2(C(OC)=O)CCNCC2 | 3986F844F10F4C97_8D555998812F87A3_6031_DP | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC(CN)CC2=CC=C(C=C2)C(F)(F)F | 530DE1E9AD9A48BB_F7E53096171111C2_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCC(N)C(=O)OCC2=CC=CC=C2 | 0F406EDBC99BEE63_1C1FF75AB3C0754D_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OC[C@H]3SC[C@@H](N2C(N=C(N)C(=C2)F)=O)O3 | CAB64DA541C91C94_44032D365CC6092F_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=NC=C(CC)C=C2 | 62BC299EE4DC7CB9_CE27A322226CA5E1_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(C=C2)OCC=C | 05613CE508A7F6F3_5CB62C2FFE4B8692_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2[C@@H]3CNC[C@H]23 | 39991E82CDD87B1C_4F3EFD8172DDD119_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC[N]2N=C(C)C(=C2N)I | 2A422ACA9871CF66_9FE60983287E503D_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC[N]2N=C(C=C2N)C3=CC=C(C=C3)Br | FAC3CC22A6905C9F_9B0489B3740980C1_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCC2=N[NH]C(=N2)C | 7E1AA5AF1EAD4853_F12F3500694F406A_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2CC(F)C2 | EA61088CC6B94826_79CD899FDD063C5E_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCCNN | 5059DCC3E5B14D5A_D45C80EEA813EC1B_6031_DP | 17 |
COC(=O)N1CCCC(C1)C(=O)OCC(C2=C(C=C(C)C=C2C)C)N | EEEDB1BBE2FBA98D_AF6CCF09E28BEF0D_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC(=NC=C2)C3CC[S](=O)(=O)C3 | BA8A470AEA29210F_0C02D6AC7F14697A_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)C(C)(F)F | CE5D67DCA63EE770_55A2B601FFD28DFE_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCCN | 50CA966F41C68DAC_716DC5D92C1F3CE6_6031_DP | 17 |
COC(=O)N1CCCC(C1)C(=O)OCC[N]2C=NC3=C2N=C(N)N=C3N | 42F0E76D9C3105CD_5CCAB897FC604636_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCCC2CCCNCC2 | C75B800BCCF340B7_CF93EAA23E49D16B_6031_DP | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCCCC2CCCO2 | 0FDA21BF55218EB9_3F76D87F0AE4F07C_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=C(OC)C=CC(=C2)Cl | A1F7E3E1F9E59733_CDD6FACA70BF9C52_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=CN=C(OC)C=C2 | DAB457B1755E40E0_B310548968D97D2A_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCC2CCC(C)CC2 | 048FBBA127B3BAA9_096F7841660870EB_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC(CC)C(C)(F)F | EC500A934FC65B76_CE324449CE8D28B3_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2NCC2(C)C | B02B372CB3161D0E_E5F23F2E59191007_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=CC(=N[N]2C)Br | A4063EB4F4067346_13B5A8105D390882_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCCOCCC | 43695D6CDF5096E0_0C9AADED715D213E_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OC[C@H]2C[C@H]2CN | 946D38668815924A_2699E623B23FB38F_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCC(F)C2 | 96E402C49AE881DD_BA3B30D5D4674841_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC3=NC2=C(CC(C)(CC2)C)S3 | DEC6506951DAB465_C1D1EFDDD35ACA59_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(OC(=C2C)C)C | 9B40EC30223C075A_1B695E1DE13C549E_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2OC2C3=CC=CC=C3 | 6C3CB28499A957A0_C4A50C71EBAC0901_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC=C([NH]2)C(F)(F)F | 38F4D1ED184804F9_F3BFB8CC0498AB8D_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(C=C2)C3CCNCC3 | 4D9E23CBB974A33D_B4DF9806AA8EAA19_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCCOCCON | DD1F3E382A5EEC7E_7D91FA1A2C02894A_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OC[C@H]3N[C@H]2CCO[C@H]2C3 | 6F57B15B9955DC06_46937650B3424C29_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=C(C(OC)=O)C=C2)C | 57030C91740ABCF4_1461D053200D23E8_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=CC3=C(C=C2)C=CC=N3 | FE4433E39F0CEFED_D735F6FD8F852C56_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2CC4(C2)CC3(CCC3)C4 | FE132204218144B5_6642C236E375AD13_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H]2CCC[C@H]2C | CDF92CD946137FD3_62E3BA24077CB9E7_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)(C)C2=N[NH]C=C2 | 6B1E050203152E77_C710286F3BC05757_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=CC=C(OCC)C=C2 | EB4CEE386CCEB2A9_4AFC2558F9E7D91C_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=C(C(=CC=C2)Br)F | 34270EB00DA0C50E_E33743CFD625F53A_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=C[N](C)C=N2 | 7D54BB1FCACF59FD_44D0774B512498D3_6031_UN | 21 |
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