smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C=C(C)C=C3)C=C4)=O | A783865E602A408B_AE155EF825158C05_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C4(CN3)CCCC4)=O | 04BF3F8EA02AF2F5_5947D8FF02A0B9A0_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(OC)C3CCCCC3)=O | F860A6EA9DFE2E5A_708AED694BA1D81B_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(OC)C3CCCC3)=O | 4EB7108CB263B3FA_D756D3531D28D1C6_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CC=C(C)CC3)C)=O | 3390B8C5C076171E_B8400AA8499B9AF4_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4C[C@@H]3C[C@@H]3C4 | F67C344CC4E384F1_491C8197CC5D1E04_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC(=CC=C3)OCC4=CC=CC=C4 | 847922A5E30E112F_90A078F4EFA13177_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CSC(=N3)C4=CC=C(C(C)C)C=C4)=O | 75D552F3D1A7756F_EC040A1DD5443186_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](C(=C3)C)C4=NOC=C4)=O | 66DDDB68023DF289_4086CA18ADC00111_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@H]3[C@@H](C3)C4=C[NH]C=N4 | D5BA8512F97EDB00_E1ED35B567F84C7C_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CCNCC3)C(=O)O)=O | B349BD31D21FC432_BB94C11450EB22B6_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CCNC3)C(=O)O)=O | 7BBA3BFE05BA1394_CC1FEE69ED0E22BB_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC(=O)NC3=C(C4=C(S3)CCC4)C#N | 9DD06B320E3CAF0D_A5DBBDC8453B5CFC_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCOC3=CC(=C(C=C3)Cl)F | A33DD496D6510772_7A03F4A834C3710A_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3C)OC)=O | F68EC01A62724629_765F7DF89F385F0C_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C5=CC4=C([N](C3=CC=CC(=C3)C)C=N4)C=C5)=O | 0BB188AAF6F40EC3_1DEFD1730BCFF5DB_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(OC)C3CCC3)=O | 17CD3C2AF47C1062_9824D2E50840ADC8_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCN3C(C6=C(N5C3C4=C(C(=C(OC)C=C4)OC)C5=O)C=CC=C6)=O)=O | 544A2CF861535E5D_3DF538B91DEFF948_6038_UN | 42 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3[C@H](N(CC)C(CC3)=O)C4=NC=C[N]4C)=O | 3B649210C225CEE5_8C2E2382AD79FC7C_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(N=NC(N)=O)C=C3)=O | 1FD446E2BDC83035_403F457159189CE6_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[NH]C(=C3)CCCCC)=O | 84AC497CCE8FE9F2_5BB31C62B7D90D50_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CC(C3CNC3)C4)=O | 286E7F1220126EFF_EBD2AF1BE2440E05_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCC3)C4=CC=NC=C4 | 4D15E009DB9F2E60_B40A3A1DF7FCDF21_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3N=C([NH]C3=NC=C4)C5CCOCC5 | 02B5164B5AC4B116_F508AAD7438D9FA4_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CCN(C([C@@H]3CCCN3)=O)CC4)=O | 95323FEF9E02C6F5_B52BDD43869303AF_6038_DP | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=CS3)COC)=O | 70509B49F48C1BC2_139D237BE0B54B67_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]4[C@@H](C3=C(C)[N](N=C3)C)N(C(C4)=O)C5CC5)=O | 147047B1F42EA712_2363BFA0B2B7CFF5_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(SC)(C)C)=O | 118938C60989B6DB_3EC4520CC514A78B_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)N4CCCC4 | C2B146351589763F_03EAFA66FDEE4E9D_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3O[C@H](C)CN(C3)CC4=CC=CC=C4)=O | FC3A2702E1A7D24E_3610E87DB2761A14_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=CC=CO3 | F5BA147110E14A14_7C182DF457BD849A_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=NN=C(C)O3)=O | 77089A90E0949720_12550DB3C59A8CCC_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)OC(=C3)SC)=O | DE1AC606152E8ACF_B62CAD3B5A558C2E_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N)[N](N=C3)CC4=CC=CC=C4)=O | 898B1AD0D2E33DA4_8B201411320445E5_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C[N]3C)=O | 3152844DDC17E12B_4B30A118C5FC4CC7_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OCC)OC(=N3)C)=O | 010B192E2C9687ED_D061496348C5A264_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CCCC)=O | ECE41CB06211C703_F1068402C50CFBCD_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)OC(=C3)C(OC)=O)=O | 0F1381B923FC6B14_3352C41B506EACAB_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)C4CCCC4 | 042AE17B73B4EEDD_E425F6375345ECD5_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3C[C@H]3O)=O | 80E444B0E29BEDB9_25F8D114074A21AB_6038_DP | 20 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3C[C@H](CN3C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)N=[N]#N | D54DA706DC64FFC8_770EC3014B93AD51_6038_UN | 41 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=N3)F | 851C258D77819F1C_1279FD332082FA98_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=N[N]3CCC4=CC=CC=C4 | C56E92582E6342A1_CD1AD900FE7F5FBB_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CCSC3 | F59E8A9E1C75257D_F5091933E09B8AD0_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCF | 9568C6FDA6E37B67_DAF444D2371A1065_6038_UN | 20 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC[N]3C=NC4=C(N)N=CN=C34)=O | 0FA95BBF63031FEF_3FDE6A185B980D38_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C[S](CC34CNC4)(=O)=O)=O | 594FD645478885A8_C7861B817E667EA5_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C=COC3=CC=N4 | 8692D80CD3211738_B3BA0A71BD49AD9B_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CC3(C)C)C4=CC=CC=C4)=O | BCDA859A955D8E53_EF648E9493848078_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C(O)=O)CC3(C)C)=O | 9A1DBA9D0F9EE35D_032A4F5A27C86DE9_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3CCC(O3)C4OCCO4 | E2BBEAC265D99729_7254FE5150B3E873_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3[C@H]4CCN[C@@H]34)=O | 93E4150DCE6CA9DD_1222F8607914E247_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(COC)OC)=O | AB6FD5C5A60FE010_F4BE976125F30250_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3C[C@H]4CNC[C@@H]34)=O | A18DEB43E7CC7AC5_6E99AAA9E1220293_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[N]3C=CN=C3C(C)C)=O | 8FAA97196DEA6C47_A4B83ABAEFF3AF8E_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCC(CC3)C4CC4 | CA5EFB2FFC9A8C5A_A8D72AD078620DEA_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]4CC3=C(C=CC=C3)CO4 | D35D21A04C48DCEF_E051651AEFD183B3_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3SC=CC3=NC=N4 | 1CC513BA5ED90AFA_8FF2DF89BD0BE2DB_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]4[C@H]3C[C@H]3CN4)=O | 36FA4CE437395D1B_F761FD4FDC7ACBF0_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)OCC3=CC=C(C=C3)C)=O | EFED99529A14CA00_2964E3D8A6D85B51_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCN(C3)C(=O)C=C | 9DDEBE2C1B316851_00B8006B991F1388_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)OCC3=C(C=CC=C3)C)=O | E13763AD15B6A59C_03C105EDD031B947_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3C(C)(C)[C@@H]3C4=CC=CC=C4)=O | D42664BAF899A078_DFF8966457619EE2_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C([S](=NC)(=O)C)C=C3)=O | 87D07E3CEA8B12DA_EDC629AFC41EA9E2_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)[S](=NC)(=O)C)=O | BD000462A80E9CFD_5010F78827EFD190_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C(N(C)CC3)=O)C)=O | 5A8D8FD99AA0460E_FC180F0BF29FEC87_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([N](N=C3C)C4CCOCC4)C)=O | 942305BFC1C2EBFD_58FD47CF314DD0BA_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](C)N=C3C4=CC=CO4)=O | 885FEE018C526CDB_10209ECA1B292911_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C)O3)[S](=O)(=O)C)=O | C578C1950D8A3A72_746C0E8EFB83DE61_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C(OC(C)C3C)C)=O | EF8A26B19F33519D_E698562ADEF5E95E_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NOC4=C3COCC4 | 3CF31C429B7A6EDA_55D365F22036BC07_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C=COC3=CC=C4 | F8B7B5BFF12ECD1D_12F6F17F681E664A_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(=C)C[N]3C=CN=C3 | B37FFAF734EC560A_84460EDB1C9018BA_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](C(=C3)C)C4=CC=NC=C4)=O | 9A77631056B5F009_53441516CD2D5603_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=COC(=N3)SCC4=CC=CC=C4 | 2721F3E15DCF93C7_24DEA6067DF88ECB_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CC3CCC(N3)C4)=O | 038C06175ECCF264_55952A555520E2F7_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CCCCCCCC)C)=O | BBC2108F008CA67A_EFED7C1C2D660CCC_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3CCNCC3F)=O | D13AEEFD2684BE8C_2F4BF54BF2ED4348_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=COC4=C3C=CC=C4 | AB0A3FA69E6AB617_9FFB8CC7BF5E8575_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3C[C@@H](OC)CN3C(=O)OCC4=CC=CC=C4)=O | 4EE194FBE47AABDD_BDD52673BB7A781A_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COC3CN(C(C)=O)C3)=O | 8496E58367B1D291_592182D511B284D6_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC=NC4=C3SC=C4C)=O | A8D3087C0A6AB63F_5F88C02F334C3C9A_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)[S](C)(=N)=O)=O | 9F4F371ABC177EAB_660AAD82E20F408B_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3C4CCCCCCC34 | 73A4FE278C1B43DB_EE5A7638F17DBACD_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=C(C)C=C3F)F)=O | 4BB28EFCBF23583F_B22C67F0C0905315_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC(=CC(=C3)C)C)=O | 7D3309A4AA657285_A10888C407FB1C82_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CCN3CCCC3 | 8890772C65082FFB_B4ECE318916DB36F_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=N3)O)=O | C0072A4276595A01_EB04186932379B4B_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CON=C3C4CCCC4 | 93D65EC429C24165_346F1ED19F5DFA65_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CON=C3C4CNC4)=O | E0B98DCC12A77EAF_AA23195CBEAF7637_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CON=C3C4(C)COC4)=O | 8C7A9C1864374795_75F35FFBEBC6ED2D_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C=C3[N](=O)=O)OCC4=CC=CC=C4)OC)=O | 62995507227ED3C0_846E551A3C808E9B_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3CCC[S]3(=O)=O | 899004BF3968E331_8AABAF917978A9E3_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3[C@H](N(C)C(C3)=O)C4=C([N](N=C4)C)C)=O | D0643D76D3856A93_E085BA5B20A38D4B_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C4C(=CC=N3)C=CS4 | 8240571E2FF2DE63_FD712DFBDA259EB0_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC(=NS3)C)=O | 19CFA6C549DCAE68_59E74EB6FEC079C3_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)N3CSCCSC3)=O | D2460E32251C7322_7C5E1E5B427BC7D1_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=NN=C(O3)C4CC4 | C5C67243DF830568_E5C268A93D12D145_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C=CSC3=CN=C4 | C61BE26ACC2B9856_DF06EAA1CC34E11B_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCC3CC4=CC=CC=C4 | 8AEB9EC692DBCC08_94246670FF2E2B25_6038_UN | 28 |
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