smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
COC(=O)N1CCCC(C1)C(=O)OCCCC2=CC=NC=C2 | 92709AEEF6DEC40E_0521AFE7E05492EE_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCCN(C)C | 9C4D93CEF788E789_CF170B316C2012FB_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCCCC2=CC=CC=C2 | 55432B3010C38F01_38C6362FAECA00A2_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCC2CCCCN2 | F88ABEFDDF67FF78_AD65B6B00E81C314_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCOCCN(C)CCN | 3C188FB63042989F_EC634DA3DB9D5FCA_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCC#N | 7F36B358F21DB1E1_1CCC5DECC4642C01_6031_UN | 17 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=CC=C2)F | 7696C2ADB0D0D9BC_4F0AB8589EE12B93_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2CC2(C3(C)CC3)C | 0C14B0171FE979E6_A15B4E253A676894_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H](N)CCC2=CC=CC=C2 | 66F9EFF2066988AD_14E335961C7FB077_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC23CCCC2(OC)OCC3 | B1D495A5AE0A1AD6_0115CC86CF441D4D_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC#CC2=NC=C(C=C2)OC(F)(F)F | 430087FB1489E071_9BFC4AEB925ACE85_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCCCCCCCC | 5CE0BF740BDC5EF6_873FAC276CB40F67_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCN2CCNCC2 | C8F441E1A52DB206_A722135043A1CBCF_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=CC(=C2)O | 93925D42598743D8_40612B76678DA24F_6031_DP | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCN2CCCC2=O | 39BD1BD5C9EBD1ED_B4DBDCBBE640CA79_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCOC2(CN)CCC(CC2)C(F)F | 8DA34504C0F3FCEE_4AEF72AC546B1586_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCCN(CC)C2=CC=C(C=C2)N | 3BAC14183715A901_4A9488937B3501F6_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC3=C(C=C2)C=CC=N3 | FC64DB614F1689CD_3AEB226F8C504F21_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OC[C@H]2C[C@H](N)C2 | 1C57B364C4154876_FC7C87729416EE9D_6031_DP | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC23CCC(CC2)N3 | 5BDEC9D85BE4E65D_AAC424E5BDAB7CE2_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CN=N[N]2C3=C(C=CC(=C3)Cl)Cl | A764D2242F583529_64604DF4C52848B6_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCCNCC2=CC=CC=C2 | 4708F8BB45060B13_931B2E71EF7B196C_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC(OCC)OCC | 57508B5DACBB9E0B_EF453850DFA638B6_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C[N](N=C2C3=CC=C(C=C3)Cl)C4=CC=CC=C4 | 5CDD7140FCE7CB1D_9E0E48C98DE4C295_6031_UN | 32 |
COC(=O)N1CCCC(C1)C(=O)OCC2CN(C)C(C2)=O | 68508FFF69452192_ADF488167356A9D2_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC(F)(F)C2=CC=CC=C2 | 6613FCB18D4AF6B2_43A138A24B6A6C37_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCC(C)(C)CBr | CBD2FDE91434D914_ECFB165A488AAC7D_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=N[N](C=C2C)C | 1FF0DF1DB12CAB36_9D45FA71C21EA550_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC3CCC2=C(C=C(OC)C=C2)O3 | D9F6481CD046D215_64B6737DA6737608_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C)OC(=C2)C(C)(C)C | 6F595FEC74BE428E_FB5635BB8D42463C_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H]2C[C@H](OC)CN2 | BAC476E17B443F9F_3AA6BABD8AD3A543_6031_DP | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C(=CC(=C2)C)Br)C | 0CDBDD8DAD19A741_E609386FB3329AD3_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC[N]2C(=C(C(OCC)=O)C(=N2)C)N | 076CA3ECD6C26953_7C12FEF42D7FA127_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCCC(N)C2CCCC2 | 28921E02F4FB79DC_94E2F7CC3F26B7EB_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OC[C@H]2[C@@H](N)C3=C(OC2)C=CC=C3 | A55C5773D95DDD63_B83A2FC6D0420843_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OC[C@H]2[C@@H](CCNC2)C3=CC=C(C=C3)F | 1BB3D50727DB0A5F_E096A0CA3497AF9D_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)OC(=O)C(C)C2=CC(=CC=C2)C(=O)C3=CC=CC=C3 | 664D3E528ED0D1AB_7F59181C15877085_6031_UN | 35 |
COC(=O)N1CCCC(C1)C(=O)OCCN2CCCC3NCCC23 | 5FA0684A925B09E5_A2B97DD183B8FA4C_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC(CC)CN | 783E5EBC569D5E35_DAB7C1B169E4058C_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC(=NC=C2)C3=NC=CC=C3 | 1DAF337156675FCD_380C2170A4864F77_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2C[C@H](C)O[C@@H](C2)C | 311E7F8E9ED7AE67_CBF779857D6036F6_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=C(C(OC)=O)C=C2F)F | D59957E9C2D92827_E5D34A9FF016F733_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC23CC(CN)(C2)C3 | 59BEF221EF04B22E_A04DBF9FD64FDE97_6031_DP | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C[N](N=C2)CCF | 12AFA8E7F32B94B9_F55DD08BA961DE28_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCOC2CCOC2 | 5BC1190E6058A6A5_9AFB06D98AD3C246_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OC[C@H]2C3[C@H](N)CC(C2)C3 | EBA770E1F71F7BED_FB1D7E53587B8817_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCC3=CC2=C(N=CC(=C2)Cl)[NH]3 | BA9EB15A7D5E4F65_915E3ECB8C1FBCA8_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC[N]2N=CC(=C2N)I | 757F3D33D4294BA1_71372E827F34EE53_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OC[C@H]2C[C@@H]2C | 0FF2F6F90ACF1B0C_9DE237D369F7BB98_6031_UN | 18 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CCNCC2)C(F)(F)F | E941B55E79025854_40574B08A0235955_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCC(O2)C(F)(F)F | A2BE8732A594263F_B0A653453BF82139_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NN=C(COC)[N]2C | 7D861ACECE13ACA5_90CD70F9C248A09E_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=N[N]2C3CCC3 | 899DD4217574E0A2_1A9ADA36500E244F_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(CC)ON=C2C | 3AAB3D867D7ECF7F_3EEF265ED3B8D25A_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C[N](CC)N=N2 | B17384B8CD242261_B2916EAB864C071D_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CN=C(CN)S2 | 8063433790BAEB8A_A5BBDB37895D758E_6031_DP | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(C=C2)CC=C | DEE6C2DADAF3F3DC_F7062500946A906B_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CSC(=N2)C3OCCO3 | 9E95E02BAFE7A708_6D7B656FB6A03020_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H]2[C@@H](C)N2C(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5 | 419337B1AF5E2719_7CD8F05F328381BB_6031_UN | 37 |
COC(=O)N1CCCC(C1)C(=O)OCC=C2CCOC3=C2C=CC=C3 | D4BA8E84107CEAA3_1A725BA45E1CDEC3_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=CC(=C2F)Cl)Br | ED82D96953AAAB50_F5D56042A9311C1F_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCC2CC(N)C2 | AAF59369910BE343_C1E4429E7E04B74D_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=C(C=CC(=N2)C(F)(F)F)Br | FC8DA33451F9C600_FEF516135752E240_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CC2(C)C)CN | 1B68467A0B3FECED_4CFAB37D59B121D2_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@]2(C[C@@H](N)C2)C3=CC=CC=C3 | D5CB026BD933722C_731C19D90D14EB30_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC(CCCCCCCC)N | DE48D74F857F0D6D_1225566DC373F421_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OC[CH]=[C]2CC[CH2]CC2 | D6DD9D5186BB5399_5C9E64D29D78CD32_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=C(C=C2[N](=O)=O)Cl)OC | F8CEE45E6FA45247_49A7FD73469512D1_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC23N(CCNC2)CCOC3 | 37C526BBB3FB311F_A1AE5F3411486ECA_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CN=C(C(C(C)C)C(C)C)C=C2 | FFFFB22D23093CBC_21FD05EB9D4C42A6_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=C(N=C(C)S2)C | A59334857D7E20DF_B71AD695FA5B3E81_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=NC(=C2)C)OC | C2BD886477DF11E3_AF670306DFB30B5D_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCC2CNCC2 | 1B5DB8C0833B04B9_C970152BB05C86DF_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCN2C3CCOCC3 | 1BE4058A7C586DF5_E21AA31049FE48ED_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC[C@@H]2CC[C@@H](N)CC2 | 1C7E36B970C6C17E_52A3CA372B142CAA_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC(ON)C2CCCC2 | F17E65FAF6A1C986_3F37503F154495C5_6031_DP | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCOC3=C2C=CC=CC2=NC=C3 | 9DB5B547FE9AB7D9_8AFDE85839ED9753_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC(C2=CC=C(C(C)C)C=C2)N | FD95EE2DB5DDDADE_0A894BEC6F501F8A_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC(F)(F)C2=CC=C(C=C2)F | 209C4388DDBDFC08_0DDFF54F141D44EB_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC3=NC2=C(N=C(N)N=C2N)[NH]3 | 78F0F62E4602A26B_23BBCA0CA26A4CB7_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=CC=C2)I | BB2A58187C5F3DD9_B15EF1A8584FE0F5_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC(COC)(F)F | C91B918E15F88D1A_52C90618C937815D_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCOC2=CC(=CN=C2)Cl | EA7AEE321AC337A6_8A07F8E0865529F9_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC=C(C(C)C)O2 | 778056363709E6B4_6BD90AEE0D0C688D_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCC(=O)O2 | DCE930EF4675355E_98B66C5FD2EF9FEA_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CN=CC(=C2)C(OC)=O | 442F44634683BD8F_0E5788C29BFC5BC9_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2(N)CCCNC2 | 6A3B6F40A3B9BC96_6A9EBE4C8B5A8CFB_6031_DP | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC(N)C2=NC=C[NH]2 | ACEFEEBC82B4DFED_B5359173A3DFD4A7_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CN=C(C)N=C2 | 1227FA5A99A4A033_C002F1076174D409_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2CC3CC2C4CC34 | 1B2A451262F3E81E_F7E567B739669B78_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCCCF | 5BDD73567993A75B_CFE935F990CF4ABF_6031_UN | 18 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(O[Si](C(C)(C)C)(C)C)C=C2 | F5725113A2C00636_DBB8C5BB0A151AC8_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(OCC(OC)=O)C=C2 | 95BFCEACDE9A9FC2_8918949C675FE277_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2CNCCCN2 | 0924CF223E4C5FC4_3372D24AB9CC98E2_6031_DP | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCC2(CCC#C)N=N2 | 223C940473A91447_27C7F670C740FFFA_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=C(OC)C=C2)OC | FAF98296FC1D19EF_D13C6CC2CBD3AFCB_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CCC2)C3CCCCO3 | 8F2029556E91704A_57538E604D825036_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2CC3CCC(C2)[S]3(=O)=O | 582127AB6CE538E8_400C877E6342CFD3_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2C3=C(OCCN2)C=CC=C3 | EC77688854E60BBF_3B28C1B05A976037_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2C3CCC#CCCC23 | EED83BE7478AEE61_4C666C5066092A59_6031_UN | 23 |
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