smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[N]3C=CN=C3C)=O | A1ABAC530193F4DF_982D66F0F09BE39E_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=C(N(C3=O)C)C)=O | 25CF947086414372_FA055DE976786BF2_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[NH]C(=C3)C4=C(OCC)C=CC=C4)=O | 06ACE37AFD770678_B933B954DDC58C20_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCN3C(N=C(C)C=C3C)=O)=O | 4F722CFD5234979C_5414428FA603EDDA_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=NC(=NO3)C4=NC=CC=N4 | 47046D28B5069E6E_4ED2F2DD7908CD3B_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)CN3CCOCC3)=O | C6475C848E4F3A75_9663F8E1C48CFD89_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCN3CCCCCC3 | E6AE96392820F73D_7B82B5C10EEF2419_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=N[NH]3)C4=C([N](N=C4C)CC=C)C)=O | 5803BE245B3ECC3D_21A5955FC852FF11_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C(S3)C4=NC=CC=N4)=O | 8FB31A95E3CC228F_A34456EB48C76BE6_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OCC)C=C(S3)C4=CC=CC=C4)=O | 4B5B18F659CF4E7B_21FEA77403B10459_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=C(S3)C4=CC=CC=C4)OCC(=O)N5CCCCC5 | 6E1BC66EDC6BEDA8_555421459FA7FBFA_6038_UN | 37 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN4CCN([S](C3=CC=C(C)C=C3)(=O)=O)CC4)=O | 6FF5D5FB77310140_467AD138EF661583_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCN3CCC(C)CC3)=O | C0772BFAC4CABDAB_37AF364DFB0B57D9_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CCN(CC3=NC=C[N]3C)CC4)=O | 639625C341763166_C74A31C28ECFB848_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN3CCCCC3 | 2B52FAC92F99EB9F_94103E5A90CB077A_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC4=C(C3=NN=C[N]3N=C4C)C)=O | 48B4CA7618134AEC_BEB01F9BE648F02E_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[N]3C=CC(=N3)[N](=O)=O | F358C62C9E4EBB3F_E4C21C1CC52CB957_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC3=CC=CC(=C3)OC)[N]4N=NN=C4C)=O | 7F9098CDC3253615_020AEB6DEC9B5391_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C([N]3N=NN=C3C)CC4=CC=C(C=C4)F)=O | 2EEC6271C39FAA3B_709303C7548A319E_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C([N]3N=NN=C3C)CC4=CC(=CC=C4)F)=O | A0568DACB42159BA_32A877EB2DDBD594_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)C#N)=O | 75453455E06CB521_8A6A2FF46544D6B5_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=C(C=CC(=C3)[N](=O)=O)O4 | 5579E926AE148AFD_838C917DE2A25990_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C)C(=C3)F)[N](=O)=O)=O | 6004F1A48D15993D_5B06B0C703CABFC8_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CSC3=C(SC=C3)[N](=O)=O | 7903F128379412D3_22BD7EB49A42C606_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCN3C(N=CC=C3)=O | B4C67D861639DAC4_5CABB849CD02BB65_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC4=C3C(=N[N]4C(C)(C)C)C)C)=O | 7A53F469A2757B9C_EB02D8E20E91F6B7_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)C=CC4=NC5=C(C=C4)C=CC=C5 | A8BA75C4FA72070A_2C5A087D9DDEF585_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC4=C([N]3N=CC(=C3N=C4C)C(=O)N)C)=O | 3DAE6EFC846A6BF8_7639D342BA4FF6FD_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC=C[N]3CC4=CC=CC=C4 | 0162B846CA4F97E7_47B562577DE69870_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C(=C3)C(C)C)C(C)(C)C)=O | 54206DA754790184_4D8DD1081AA678E1_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC34CCNCC4)=O | 2B17E52CCB6685AB_50F586ABFC96A3E4_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)CC#N | E3DF814D5F5CD3BB_F1B847ED57E9C5D0_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCOC3 | 1509EE9872C98E1B_BB7E36A02A2BD40C_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C(C)(C)C)C(=C3)C4CC4)=O | C6AD058BB673E2A3_279DD1CFAEE8AF7D_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C(=C3)C)C(C)(C)C)=O | 75982855C5797374_C61D7E4711731CBF_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)CC3=CC=C(C=C3)F)=O | 8FAB2F4F4927BA47_AAB26E8823FE7508_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC[N]3C=C(C=N3)[N](=O)=O | 3E607BF1CA87A772_CC9C3B006CE92F8B_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4(C3=CC=CC(=C3)C)CC4)=O | 382C6EB9A486CC80_A4AF3AF6E4B99B56_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](N=C3)CCC#N)=O | EB27DA8E71F30581_0824849F890612D1_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C(N3CCN(C)CC3)=O)C=CC=C4)=O | 2B82A9387A68D026_91EA11F482A9988D_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[N](CCC#N)N=C3C4=CC(=CC=C4)[N](=O)=O | 8500EF55A9102F62_37F0A0203D960556_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C(OCCCOC)C=C3)=O | 30F721681B5F69E0_94CF3164454F79E9_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CSCN3C(C)=O)=O | 93AF0A4E1C03D502_A057104EC45D5DD7_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[NH]C=C3C4=C[N](N=C4)C5=CC=CC=C5 | B27C100AB7400B49_135A036B0958E3CB_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=C(C=C3)[N](=O)=O)=O | 0763E756CC0288BA_41ABDDC6DF11477C_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)COC3=C(C=C(C=C3)[S](=O)(=O)Cl)F | DFE065B0209E6CA8_5AA0B31EC34210F1_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C3=CC=CC(=C3)OC)C)=O | 98F3184E917FF4CE_15541D199EBBBD32_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC=C3)SC)=O | A92EC878978839B2_37F73E6537E2E58F_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC4=C3C(=O)NN4)C)=O | 0929BBC6E329ABC6_EF77D028749058FD_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C=CC(=CC3=NC(=C4)C5=CC=CC=C5)F | E22DCEE1B73DF854_0A15D11F43950417_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCOC3=C(OC)C=C(C=C3)C)=O | 875A7AF295042A7F_038BC160612070A1_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COC3=C(C)C=C(C=C3)[S](=O)(=O)Cl)=O | 66A736D0F1A46E57_4950959040970704_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCOC3=C(C)C=C(C=C3)[S](=O)(=O)Cl)=O | D47CB66AE3416BE2_4ADAED61AE865CC4_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCC4=NC3=C(C(=C(C)S3)C)C(N4)=O)=O | 0E127C042749C840_17175B726E60FF9A_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(OCC)CC)=O | D427628C4C440050_90B560968F3ABF89_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC4=C3C(=NO4)CCC)C5=CC=CO5)=O | A8DCC0897028DD04_1BDA805CC525496B_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(ON=C3CC(C)(C)C)N=C4)=O | A6F110516A93AD4E_CFE21A4596452B08_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=C(C=CC(=C3)F)F | 7A54072B96C01AA0_A82800B95334EDB8_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC4=C3C(=NO4)C(C)C)C5=CN=CC=C5)=O | 0712AC293A3C2052_2806E2FD4A05F0FD_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC4=C3C(=NO4)C(C)C)C5=CC=CO5)=O | D686005BE7B3B5A8_EA27CF7EE65250C4_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC4=C3C=N[N]4C(CC)C)C5CC5)=O | 403CD3A1ACD77F7B_FEF3BCC6B49B69C4_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC4=C3C(=NO4)C(C)C)C)=O | A66339A528BE37FD_98D0F30EE536FD0F_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C=N[N](C3=NC(=C4)C5CC5)CC6=CN=CC=C6 | FDAB940FA5F13FE7_CA08839BA323CFB4_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C=N[N](C3=NC(=C4)C5CC5)CC6=CC=CC=C6 | 25582B9855530735_6A377DCFD6EF0956_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC4=C3C(=NO4)C5=CC=C(C)C=C5)C)=O | EB86BC39BA9E342C_C6D5D480687E6470_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C(=NOC3=NC(=C4)C5=CC=CC=C5)C6CC6 | 5C9AAC61C6844CB5_D6EB15E686F22475_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C(=NOC3=NC(=C4)C5=C(C=CC=C5)F)C6CC6 | 130129547E1F6D51_BD0A678681A6AE36_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C(=NOC3=NC(=C4)C5=CC=CO5)C6CC6 | F0C4F4B77DC69CDB_99DEA474D187182A_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC4CNCC(C3)C4)=O | EC9B2F9F7E36081C_1C9DDA1558610538_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCCOC3=CC=C([S](C)(=O)=O)C=C3)=O | EF34585C17C97205_86D735AF9180D08F_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)CN4CC[S](=O)(=O)CC4 | C1DE4BD8AD0D8AA5_93F0D110C24A324C_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C(C(=C3)[N](=O)=O)F)[N](=O)=O | 70CC6340C75A9C58_D32FB4A34B96A596_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C(=CC(=C3)[N](=O)=O)[N](=O)=O)F | 91FCDA5D5EE7FDE8_9A41C362EEFB7457_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(N3C(=O)CCC3=O)C4=CC=CC=C4 | 20A6C724134F9562_3A8B98BD083C37F8_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(N=C(N)S3)C4=CC=CC=C4)=O | A8D1678F2A357678_CD1F50088D8091F5_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(N3C(C=C(C)C3=O)=O)C=C4)=O | E33C57619F6F9B35_D08A6F62C274D0BA_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C=C3)N4C(=O)C=CC4=O)C)=O | BFE6193A3C18A7D7_EB68D11E093F0B4E_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C(C)C)N3CCN(C)CC3)=O | C30FCB281D6704FC_A36623D6801B3BA0_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCN[S](=O)(=O)C3=CC(=CC=C3)[N](=O)=O | F40C7ACC07DDD57E_0D2035D1BEAE500A_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCN[S](=O)(=O)C3=CC=C(C=C3)[N](=O)=O | F6899305A9CC02DD_CA7C081BB5E13418_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(N3CCSCC3)C4=CC=CC=C4 | 06663DB2868AD9A9_1CA23A86B02C0B00_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCCCC3)C4=CC=C(C=C4)F | 518A033DF96ACD2E_131257F4E2E8E3A9_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C5=C(N4CCN(CC3=CC=C(OC)C=C3)CC4)N=CC=C5)=O | 2EFD64A9A9D78E9D_6133387EA4688CA9_6038_UN | 37 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](CC(N(C)C)=O)N=N3)=O | E215B05E11C80B8D_3BA670C82C9CEDDD_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=C[N](N=C3C4=CC=C(C=C4)C5=CC=CC=C5)C6=CC=CC=C6 | FDA82D8723273859_F0ACB729A69E1200_6038_UN | 41 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](N=C3C4=CC(=C(C)C=C4)C)CCC#N)=O | 28961A0C3B5ACA55_ACAFCD3E9C2AB48C_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4COC3=C(C=C(C=C3)[S](=O)(=O)Cl)C4 | 804350F3510C0FE8_46C205A0F2E8BC20_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C(N(CCC)CC)C=C3)=O | DE70A9AA0F144A22_144DDF86AEDE0414_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C(N(CC)C(C)C)C=C3)=O | 752B88E870BA363D_7E8933AED52795CA_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(OC)C=C3)[S](=O)(=O)CC4=CC(=NO4)C)=O | CF88E73D63FA36F8_F784CE8BF4358511_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(=O)C3=CC4=C(C=C3)CCCC4 | 122AB4156B2B3E3C_A0A0DD71128F286D_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](C)N=C3C4=CN=CC=C4)=O | EE6F6736FEE21040_B5898C85119F2DE6_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC(C3CC3)C4CC4 | 71BC94CA9CC68DA7_2EFA76B1DBB5D8CD_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(CN(CC)CC)O3)=O | 694D8650C03D8A3D_229C5F0FE9E5457A_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)N4NC(=O)CCC4=O | A5962AA0952D770E_584DD956EDC40378_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCOC3=C(C=C(C=C3)F)F | 31AD87E891F6EB78_742D2B594215B9DE_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[N](N=C3)C4=C(C=CC=C4)F | 7394A3864DEE2FE9_EE447B0F0E427AD4_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)C3CC3)=O | C20FE48F1D5CEB08_E470679122B1E431_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[NH]C4=C(CC)C=CC=C34)=O | B2ED4026327E3185_2B700888A6408202_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C4=C(O3)C(=CC=C4)C)=O | 743AD5FDCA98F477_38FD6359D7C3D465_6038_UN | 27 |
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