smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([N](N=C3C)C4CCCCO4)C)=O | 53931AEAEB1B880B_7CDA1611F405700A_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CN(C)C)CC3)=O | AD839351B2D2CC04_FCC465DF154FA187_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CSC3=CC=NC=C3 | 2787F711CA9584BB_6EA287CF3F5F146E_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H](C)N[S](=O)(=O)CC3CCCCC3)=O | 7AE1D19F6C0EF2A2_EA064E1C4DB288ED_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCCCCCCC=C | 92E22480EE0B50B1_C2442CD132EE4260_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[NH]C(=C3)C4CCCN4C)=O | E40EAB2766BA2926_03AE9A1C003A77D9_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3CCCC(OC)C3)=O | B9001D6C3E1A951D_ED39E20F3F666DE9_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C3=CN=C[N]3C)=O)=O | E299D592CF3AFCE1_64F146D92002F761_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=C(C=CC=N3)F | 464CB6C04E8F3034_F2F464EBF968739A_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C)CCC(=O)CC3)=O | F29747A2233EC7E6_3BC3D86E7FD30B72_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCC3=NC=C(C)O3)=O | 66C2BBC06B3AC07B_4B100F8A06CF504A_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)CCCCC4=O | 6A363E871BA68C3A_059AFEEF81828E4C_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC[S](=O)(=O)C3=CC4=C(C=C3)OCCO4 | F32525B22D38F848_7A527FBF6261FFFC_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C3CCCC3=C(C)C=C4)=O | AE0E1E331E506580_97E69EBAA946D5F5_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[N]3N=CN=N3 | 11F4A4998889273D_631A6E99FC9B87CD_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC[Si](C)(C)C)=O | 180AE9D793DD9A8F_6B987842E7864415_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C(C(=C3)F)C#N)F | 0896FE4A74493761_0C0FFFCD1CACD4BA_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=C(CCCC3)[NH]4 | AA7CD4FEAEE923AD_D6685C5E80B96084_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC4COC3=C(C=CC=C3)O4 | F9674DEE3CD3B208_65B5450DAAA3F7D4_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C5=CC3=C([N](C)C(=N3)CC4=CC=CS4)C=C5)=O | 579433512DA7EDF2_87F1DC4FAA2DE5D8_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC)C4=C([NH]3)C=CC=C4)=O | 36D015265411751F_43598840E60CC8EA_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CC3=NC=C[N]3CC4 | 3AF57DF5359DE0DC_829E4F6BB49027AF_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(OC)C=C3)C[N]4N=C(C)C=C4C)=O | C247F57E6DB2268D_FA833058B9B8BF8F_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC=CC(=C3)OC(C)C#N)=O | A3C93A04DDDEF586_2B0DE2214CEE66C1_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCCN3N=O | D2D37CFAF174E55A_13218119222EBD6C_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=N[N](C)N=C3)=O | 952C0784DCB8772D_6CC1261F828BEB35_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN[S](=O)(=O)C3=C(C=CC=C3)[N](=O)=O | 12D1AB2AA2FF9EE5_C25B4426516F2D1E_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCCCCCCCCCCCCCC)=O | 2E644F2E9CB130C7_4075AB1103686F48_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C([N](C(C)C)C=C3)C=C4)=O | 869099BC866509FA_69E08CCC3EC5AA5A_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(C)N=CC=C3)=O | 5E2E4746B75D285F_3145323871CB2BAF_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C=CC=C3)C(N4C)=O)=O | F9B0F41F11E9510E_A08B362490210114_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=NC=C3)C4=NC=C[NH]4 | AD48D96FA1E38264_56C4038084C84A0C_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(CCCC3)C4=CC=CC=C4 | D0B2C638DF44DC1C_90EFD424A722B07C_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4C[N]3C=CN=C3CC4 | 4D34FFB93BCD5AD1_B3928223E42B5954_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC=C([S](N(C)C)(=O)=O)C=C3)=O | 8CEA8E5CD1DBB648_C5E4F2DC62783DF3_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC3)C4=CC=CC=C4 | AFFA70316AB37821_73E32F0A24C4B5E7_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C([N](CC3=NN=C(C)O3)N=N4)C)=O | 217F826D8E258A46_76A4C93415ADDCF1_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCN4C(C3=C(C=C(C)C=C3)C4=O)=O)=O | B0DD03020D57DFC1_B555CEB153C3A667_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C#CC(C)C)=O | 84DDB1EC4A5BDFD3_4166B7D54359C9BB_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NSC=C3 | BC201895B04D7962_7D529EAED104E2A3_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)C3=CC(=CC(=C3)F)C#N)=O | 6C8118B26A17B315_6DF4E9767D19C3F8_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3CCCC[C@@H]3C4=CC=CC=C4 | 7183F515262C4670_AB1B190209F44B98_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3COCCN3C(=O)OCC4=CC=CC=C4 | 598B4863B7CE6CA6_E9E9E83BDDD58D8F_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC3(C)C4=CC=CC=C4)=O | EE5835E543002B99_E7ED6389FD601842_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(=CC3=C[N](C)N=C3)C#N)=O | 70F6FC68EF9B995A_A61FFCD5BE7AEF6E_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CCC)(C)CC)=O | 01939151072F31BC_48A9D3415160D407_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C(C=C3)Cl)Cl | 8A6AD440E3EC94BE_0E65AFAE41AEFA36_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(N(C)C)CCC(CC3)C4=CC=CC=C4)=O | B0B33856701C53DE_6A05867E104D33D4_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(N)=O)N=CC=N3)=O | 5F8B4653461FA896_6ACD1AB5054D64B5_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COCC3=NC=C[N]3C)=O | 55195C81B086517B_113BEEA09C2A96FF_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCCCC#N | F8EB519C8BD9D1FE_F9071E94FFA613CA_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([S](N(C)C)(=O)=O)C=CC=C3)=O | 4235D167A5AD1632_0D5035E98E7ADDE4_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(SC(C)C)C=CC=C3)=O | B22E99093F87F68F_270D22D75DB9DC03_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C[NH]3)[S](=O)(=O)F | 3644567C18AE0A69_8913B29E0D84DB30_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCN3N=O | D3977055195F1971_49D8814406EEC3EB_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=CC(=C3)C(C)(C)C)C(C)(C)C)=O | 6091C0200B114B27_C478B315B11405B3_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)[S](=O)(=O)C4CC4 | CF53BAB75F240027_6DB1DDCB6AD8A75A_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[N](C=N3)C4=CC(=C(C=C4)Cl)Cl | 04803B5638CBC850_50996DE3D600F38D_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4(CC3=CC(=CC=C3)F)CCCCC4 | 20DF45BA1298971E_21F06EA6A393596D_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[N](N=C3)CCF | 6DE32CCCE2A322A3_2F81B71C51373BD6_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(C)C)N=CS3)=O | E6F8CA28F0B31EE3_B83C07B3A6A93366_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=C(C)C3=C[N](N=C3)C)=O | 36207E2344CCA2BB_D41083AC593EFC89_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=C(C=CC(=C3Br)F)[NH]4 | CB25138FD19847A9_73E9FE98E2E56DE1_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NN=C(C(C)(C)C)S3)=O | 1A8C2B5AC6A0BB37_DF806D64670BC80E_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CCC)OC=C3)=O | D1D1A2BC39F8B620_BFEA875DD2793F01_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN[S](C3=CC(=CC(=C3)C)F)(=O)=O)=O | 9E8E3DEFB5B71B0C_66FE6A4148C9A45C_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(C3=C[N](C)N=C3)O4)=O | CA9DCC3C46ACB342_76513713E28C53CD_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C([NH]3)C(=O)OCC4=CC=CC=C4 | 04FE1A25AA228140_2BACB356C3E85B17_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C(C=C3)[N](=O)=O)[N]4C=CN=C4 | D54C72E14CEF3972_F56CDEC94898A80A_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](N=C3COC)C)=O | 529E9C3454FEB4E8_6DA6A33ED314321F_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCC(F)C3 | 65D698C1C4F6484D_17AA1CA7255D6F9F_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C(CC)NCC3)=O | 70D51D2F24587776_6173E6CD3B094701_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3N(C(CO[C@@H]3C)=O)CC4=CC=CC=C4)=O | 5862FF40BE390AC5_80BDC454C03351B6_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3CCC[N]3N=C4 | EBDB4182E8FD918D_A5010A9A2CFA7D16_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC3)OC4=C(C=CC=C4)F | 338F2CCB4321A3AA_75CC8A89A8CAF971_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C(C(C)C)NCC3)=O | A27B0C5E397A616F_9674FF014A71A1A8_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=N3)OC4=CC=CC=C4 | 891B02E5360E7DF4_DAAAA5FE0CFCBA97_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC=NC(=C3)N4CCCC4 | 6E3BA5801B3BF48D_E035EFA7767B2BF9_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC=C(C)C=C3)=O | 0B089B234A8FC45D_83081E667B107BD4_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C(N(CCCC)C(C3)=O)C4=CC=C(C=C4)OC)=O | 1EAB4B6CBA1C336E_A5B22FFAC9EFA4D8_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCN(C(C)=O)CC3)=O | 927CF138DEFE4CCC_43912ADB98E9AA27_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCC(OCCOC)CC3)=O | 214CD085D033CD58_ADBF90194C9AA7BA_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[N]4C(=N3)CCCC4 | C5CCD21497AD3790_B84370AA2D24FF55_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3CCC(C(CC)(C)C)CC3)=O | 996FF88EE2704A7B_10D84F2B9DC2667E_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3CCCC3 | E5B055D19F07D620_D55C402A1090D30D_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C3=CC=C(C(C(C)C)=O)C=C3)C)=O | 2EE55F8977153A69_0E1BAA6C93F23A7F_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C)N=N3)=O | A96FB8007F2B6804_BE6D121371A9E482_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)OC(=C3)C(C)=O)=O | 60D166876C82E72C_656DDCE9C9A411C8_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C=C3)C)OC)=O | 09F1DA9400FDBACC_6356722690502A80_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN3CCOCC3=O | 87BC7A11AFA6C304_5429B904641425E9_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC(=C3)F)F | F0093304A13C2342_06C69D53E49EF2C5_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CCCN(C3=NC=C(C)C=C3)C4)=O | 188FC88432473EF2_7A216BA9A242BE5E_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC(=C3)OCC4=CC=CC=C4)[N](=O)=O | 380919F7DE6ED294_267E27ABA5855B1F_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(C)C=CC=N3)=O | 662DA5C17454B264_7CA84DCBF0C65798_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C6C3C4CC7C5CC(C3C45)C67 | AF5029881A2A998F_3456F0E5EC402A84_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C(N=C3)F)Br | 63691B3AC28550B2_F18CE09B2BE0E94E_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4C3CCC(CN3)C4)=O | E32B19D4FA103BDE_C883D1E6E946ECA7_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C(C)C)C(=C3)C)=O | 2CD0A7DD05D4D1AF_196501F8BABB2EA7_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)F | 3697592503C04B2A_1AC8D18C579D8657_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NN=C(C(C)C)S3)=O | 162580095DC4B0FB_E2966CF32950338C_6038_UN | 24 |
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