smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CN(C3=C[N](CCOC)N=C3)C(C4)=O)=O | BAD1ADB0A9EFBBBA_6F12AA5F03B6C9CE_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=N[NH]3)C4=CC5=C(C=C4)C=CC=C5 | 631AD4DD4990DF9D_7751C9CAE731D1E3_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCCC#N | EBFB62238A380D3D_E70BD7C7553BE4C4_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC(N(C3=C(N(CCCC)C(NC3=O)=O)N)CC(C)C)=O)=O | 91DC2A60671C772E_5BC6741668272902_6038_UN | 38 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(=CC3=C[N](CCC#N)N=C3C4=CC=CC=C4)C#N | C8BFBA3BEBD67523_B9A4D47AFDE07F7B_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(ON=C3C)C4=CC=CC=C4)=O | EDF118BC3A8A712D_EE88BA3B0058CC07_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)OC(=C3C#N)[N]4C=CC=C4)=O | 48B96B89F9536772_3CAC05E5645E8700_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC(C3=C[N](C)N=C3)=O)=O | E796643F54CA4C06_7EBB6EE1D5F2106A_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)SCC4=C[N]3C(=CC(=NC3=N4)C)C)=O | 1BC778440667B883_E1EC83169242A25D_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=NC=C3 | AAE78F58948D6732_0B5F3446E01E3529_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C([N](C(C)C3=CC=CC=C3)C(=C4)C)C)=O | 87314DEAF47541C0_F2E2E27567A421FD_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCCN3C4=NC=CC=N4 | 942044BE27A33427_8E571D72218E8B05_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC)[N](N=C3)C4=CC=C(C=C4)F)=O | ED5F2C3151BB2E10_95CCDAE29C7A77A5_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CN(C(=O)C3)C4=CC5=C(C=C4)OCO5 | 32888225C1C19DBB_78B0749D9B99A448_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC(CCC(C3=CC=C(C)S3)=O)=O)=O | 5D2B07741A7DD2E8_0CE4B8039316BC77_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3CC(C)CC(C3)(C)C)=O | 517E488EAD7F0A9D_2FEF1E6F7FE5DF29_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(N3CCN(C)CC3)C4=CC=CC=C4)=O | C37DAF839E875068_70A6C8D7384EBA08_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COC3=N[N](C4=C3C(=CC(=N4)C)C)C)=O | B58007CA3106FEA7_0C2A519120AB3B22_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(C(C)C)C)=O | 7FAE83DAFC057145_F65A51E616259EEB_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)OC4CCC4 | FE4D32444B3B04C0_35B06C44F3D877A1_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCC3=NC=CS3 | A649A10F4344DAD3_1E484606122D86E1_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCCCN3C(C=C(C)C3=O)=O)=O | 8589A62984567367_C56CB945F65C6BA6_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=N[N]3C)C(OCC)=O)=O | A7DE6ACA21B24ADA_B533B0AF262F3B48_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COC3CCN(C)CC3)=O | 616F04713D9645D7_E6E72B98854088C8_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=C(C=C(OC)C=C3)F)=O | 5DBF7039D0F1A0F8_A34E8C667A30A1BE_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=NOC3(CCNC3)C4)=O | B2B3FE6434D0019F_7EE9D9BC3166FA07_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C(CC)(C)C)=O)=O | DA22DFFAE5232958_2C6CA69363BB9A29_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3[C@H](N(CCOC)C(C3)=O)C4=C([N](N=C4)C)C)=O | 66F8CE3581203CBE_6F4A0E6BCA222642_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C(C=C3)SC4=CC=CC=C4)[N](=O)=O | 92F1B35D7A721347_79F147ECA084F145_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC=C(COC3=CC=CC=C3)O4 | BBB429749A57BD0E_903B50621837B5FE_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C)CCN(CC3)CC4=CC=CC=C4)=O | 780FCC60CFF96D54_4B7D1F1FB8D17D6A_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CSC(=N3)C4=CC=C(C)C=C4)=O | 9CB85DD0E60D4BD2_574AB623CB6D2B9D_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N(C)C)C=CN=C3)=O | 54C592DCE91E7D89_1880D2B9B098B0B0_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C4=C(S3)C=CC=C4F)=O | 14E7FBB1AC94F484_A7AD03D2EA4E0E79_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3ON=C(C(O)=O)C3)=O | CEB932B6EE5F6BDE_CA344308439DDD55_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC(=C(C=C3)F)Cl | 7627F52A517CC836_BBCE35E49D43C845_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCN3C(C5=C(N4C(CCC34C)=O)C=CC=C5)=O)=O | FD43D336C41CA9E2_8F18A153A87B13BB_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C(S3)C4=NN=C[NH]4)=O | EBE4B37E8513F628_FA55621FE632B4D1_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C([N](CC)N=C3C)C)=O | 83233DC57701493A_0265DD52481A572B_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C)C=C(C=C3[NH]4)F)=O | 0036C24240E69579_401D730C11787029_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCN3C=CC=CC3=O | 1A7679859CCC6508_0AC9E2CECE745DB6_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(CCCC)CC)=O | D0B3DBE60A81D2C3_0852520483B7EF82_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=C[NH]C4=C3C=C(C)C=C4)=O | E1E6DBABB7D260FD_7B135966908588FA_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4NC3CCCCC3CC4)=O | 23D039C6E424D16C_51674725317B812C_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)C4=N[NH]C(=N4)C)=O | DA1EA98BD63D70A6_FF9419AD974B9925_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(CC(OC)=O)C=C3)=O | 8802D9D819A76FAD_0CE1AA1C9400646F_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCC3=NC(=CS3)C)=O | C79B258187CF769E_A0216FBE3AF323E6_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CN=C3)[N]4C=CC=C4 | 1BA386C9562B8BD0_B5E4C0ACF134CCFC_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C=C(OC)C=C3)[N]4C)=O | FAE716D5115615DE_36A30F812266CA81_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC)C(=C(S3)Br)Br)=O | B3F662B9BBAA5C72_AE67395812B5E331_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)N4CC5CCC(C4)O5 | E2C25354A63CA159_78F80F44F8D50933_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)CCC3=CC=C(C=C3)F)=O | 5A0B0AFD033C84B0_B792981F850C2C61_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)N[S](=O)(=O)C4=CC5=C(C=C4)OCCCO5 | 7F9597E76CEB2F27_93E8B72732139B86_6038_UN | 37 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=CC=N3)=O | C5A02CC3E4D452B1_EF3979A6C8311431_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CSCC3=CC=CO3 | 2FF26CC7B40B072F_535E33848C82082C_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CC3=CN=C([N]3CC4)C5=CC=CC=C5 | AE5CBA5FAEEA39D6_E6D9595755555286_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CSC(=N3)C4=CC=CC(=C4)C)=O | 6D39DC7AA171F733_EDAACEA1810EEC6D_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[C@H]3C[C@@H](C(C)=O)C3(C)C)=O | C7351505D01CA6D3_133FA03936463618_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=[S](C)(C=C3)=O)=O | 29BFC80CB3900215_0DD51D834DFC8DCC_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NO3)C)=O | ECD61C49BCB7994A_DEEB927B7210CBC2_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(N(C)C)C3=CN=C[N]3C)=O | 184C083EE81D9AAB_B1B3BC4A0A1CB2BC_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4C(C3=C[N](C)N=C3)N(C(C4)=O)C(C)(C)C)=O | 07427AD61DF903C7_7EE876A50FCC8635_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=N[NH]C4=C3CCCC4 | 1442249B860F6713_5E75D70CAE2DEDD7_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CSC3=NC=N[NH]3 | 325A84D506125105_C374CAE5543E543B_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CN(CCCN(C)C)C(C3)=O)=O | F9D1BE86D1EC8F09_681B3DB729ACD21F_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3ON=C(C3)C4=C(C=CC=C4F)F | F5CCD68004BBBCBB_DEAA43C327107593_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC3)C4=C(C=CC=C4)F | F622E833B1D5AD6A_0D10D2A0A00AA7A3_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)OC4=NC=CS4 | CEDC880E20D638E3_FB33F0FFB3703DCE_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4COC3=C(C=CC(=C3)F)C4 | B1BB850D86DBFC47_B6A87316544DCBAD_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC3F | D5F3CCB194DD21EF_4DFDE6F9F57526D4_6038_UN | 20 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[NH]C(=N3)CC(C)C)=O | BE8151A4A2EABED5_2DFEF84AB593116B_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCC3)C=C | 208F1B252D6B39FF_4CA83CCE444B55B5_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=CC(=C3)OC)F)=O | 1C5B98FFA5FCA570_06FE2CB193CC5D51_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)C[S](=O)(=O)C)=O | A8566831F3B3A319_40B8655AED35C305_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CN(C)C)C=CO3)=O | 2A3FBED6A52FC41B_1AB4AB6C0D42E2CF_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=O)NC(=N3)C4CC4 | 5228F1395DC79E66_BB40EBE9B9B75BA6_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(N=C(S3)C4CC4)C5CC5 | 348C8ABDA592E6CD_F2EF8FDEF11575CA_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=N[N]3C)C4=CC=CC=C4)=O | 12A11293270431EA_C3B39A55AF19ADA3_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CSC(=N3)N4CC(CC)CC4)=O | A0D7C61D97AA3947_17A3E17CE9D1A558_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC4=C3C=CC=CC3=C(C=C4)F | 86E7B01F5E08BD5E_583D8E0EEC66386F_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCN[S](=O)(=O)C3=CC=C(C=C3)C4CCCCC4 | 4969498A50C84FEB_4FA7FD51A6AE692B_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C5=CC3=C([N](N=C3C)C4=C(C=CC=C4)C)S5)=O | 54658E62AE3EE43F_EAE2D5DF9B583C01_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSC5=C(N3CCC(C)CC3)N=C4C=CC=CC4=N5)=O | 9BD9018DF3F1B484_715020B7802D1F08_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC(=O)N3CCN(CC3)C4=NC=CC=C4 | 0BEEF1A6F62C366D_B17AF5B83633596F_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C[N](CC3=CC=CC=C3)N=C4C5=CC=CS5 | AFAD58F2EB7C6916_9D2B6582FB189D19_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCN(C3)C(=O)C4=CC=CC=C4 | 51742A27FADFD0EA_5E967B8B571A7053_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(N=C3)C=CC=N4 | D8B73AC725315E31_B9B70294ED426904_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN3CC(N(C)CC3)=O)=O | 41BAE6BE678B65E1_5CCA188DF8471C68_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([N](C(C)C)C(=C3)C)C)=O | 3202D7C557F95730_4D0194B9302E200F_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C#N)O3 | 05A4DE1335E80817_37C62C58308B8200_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)[N]4N=C(C)C=C4)=O | 278FA06A6169808C_E2B74D791BA42486_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCCOC3=CC=CC(=C3)C)=O | 2FB7A325C9E43D96_FA9BCEE839C84535_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CSC(=N3)C4=CC(=CC=C4)[S](=O)(=O)NC5CCCCCCC5 | 629E6FB7328CB006_F3C4815448135BFE_6038_UN | 39 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCCN3CCCC3 | 1E68F3D939B02A14_9B37D14998552788_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CCN(C3=NC=C(C)C=C3)CC4)=O | 1A806CE7F4BE03D1_83DC6446B88007A8_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C3=CC=C(C(C)(C)C)C=C3)=O)=O | C6101A67C2DDE101_1C21760BEDD6B7C5_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCC[S](=O)(=O)N3CCCCC3 | A00833D120BB409A_08227F42186AE255_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=C(C=C(C=C3F)F)O4 | 717E472362F309FC_7B1069C7154569C6_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3[C@H](CNC3)C4CCOCC4)=O | EEA9A9961AD928B7_1BC4ACDBCBEFB86E_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[N](N=C3)C4=CC(=C(C=C4)Cl)Cl | EE7F6C55F4DECA67_3D237E58CA6BA05C_6038_UN | 29 |
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