smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)C(=O)NC4=NC=CC=C4 | 5411F9F6679C5985_A1AE2A1EC085A97A_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=CC=C[N]3C)=O | 0BDB5FB46374F2ED_9E438CBBAA31373E_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=CC=C(C=C3)OCC4=CC=CC=C4 | 3A5FF78A742FBE80_58B244D235B5C384_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=CC(=C(C)C=C3)C)=O | BE1F4E497D3EB7F4_51B75462E0156B85_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCC(N3)C4CC4)=O | 344DC01980DF215C_57B71072A6158DC8_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=COC(=N3)C[S](C)(=O)=O)=O | 1B03126FF1E3C563_0F50644476197FE5_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3COC3 | DF695BC99058BD74_DED05B478E7CD9A2_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC4=C(S3)CNC4)=O | 7FC3FA7D0233C849_656B56D6333EA8A7_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCC4=C3C=C(OC)C=C4)=O | 590826C0C9EFC967_EB74A3DC23263449_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=NC=CC(=N3)OCCC)=O | 6AF750501C693B0B_D1A240B7DB0FC6A1_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[N](C=N3)C4=CC=CC=C4 | 4A98EE6AD1ADED62_5B2E93FEB5B99EDB_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=NC(=NO3)C4C(C)C4)=O | 0AA485126E80C8F6_0948C1EB4D510EF2_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)N=[N]#N | 390758F1A64278DC_11820E3ADC38D203_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCC3)C4=C(C=CC=C4)F | 69CF333C278CFCE6_5D67E72E482DC18D_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3OCCCOC3=CC=C4 | 4A2A1C3710C3CB00_6FF4F91F0F52C5D1_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[N]4C3=C(C=C(OC)C=C3)C5=C4CCCC5)=O | 430460DDB0C27315_68F4D744CAEF5A25_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC4C3CC5CC(C3)CC4C5 | A1F473C90C5F9C52_828DC714361F8F67_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C4[N]3C(C)CCC4)=O | 67A233C05D7F8AFE_7FA6563A54A549FF_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@H]3O[C@H](CC3)C[N]4C=NC=C4 | 390A20145192C561_40919D8E122083D7_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C(O)=O)C(C)(C)C)=O | C6AD3F5653F92B08_BA15C043B5E187CC_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[N]3N=C(C)C=C3N)=O | 19E4442F9B6FBD0F_7381E109ED44E290_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC4=CC3=C(N(C)CC3)C=C4)=O | C1557C85BEEDC08E_29B92758ABA7BCAF_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C5=CC4=C([N](CC3=C(OC)C=CC=C3)C=N4)C=C5)=O | 21B1387C76D35506_62DF0415D39F7797_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@H]3N(CCC3)CC#C | 969D5E6A851FBCBF_915AF1123B94DFD4_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC=C(C(=C3)Cl)Br | C58D03D9C10E6CB6_5CA93167A87BC4BE_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C(C(=C3)F)Br)[N](=O)=O | F9C0C4BEBF6008A2_BEA7E199FA04718E_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3SCCCS3 | 916E73AF929AB0C3_3932D6443E44BC58_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C=CC=C[N]3C=C4 | CC7E0BAC6E1251E7_01C64BFCE90DC171_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C(=C(C=C3)Br)F)=O | 56D52A6EFBBD3422_44AB079DD8C03BB7_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC[S](=O)(=O)C3 | FDAFF582B544CE17_C4173665445FBFFD_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(OC3=CC=C(OC)C=C3)(C)C)=O | 00D7B835BDD59F40_EF5FA39D5FE7DACB_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3(CSC)CC3)=O | D30D73A7ED37801C_C01B7F548F35D22C_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(OCC(O)=O)C=C3)=O | BE3C1129544B02F8_366C5B4DF562F34C_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(C)C=CO3)=O | C5E975DC5CE657B1_ACDE8F646F8D7AF7_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN(C(C=C3)=O)C4CC4 | D8BD2314AB6310AF_3F9A0C0C1130688E_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC[N]4C(=CC=C34)C(=O)C5=CC=CC=C5 | E57AC47DBF4637EC_064FBECB345712CD_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C3=C[N](C)N=C3)C=CO4)=O | EA491B239AADD110_198E330A8100AE7C_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C=C3)C#N)OC)=O | 81AAA1FBF42AB442_818E003B2CB89E06_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3CCC(C)O3)=O | ACF02830F8376EF7_CD8FAE56045F5F32_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3[C@H](N(CC)C(CO3)=O)C4=C[N](N=C4)C)=O | FD045E70E13AF3F0_494D042ECBDC316A_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C(O)=O)CCCO3)=O | 81D26A70EA9904C7_B3001F5686E50732_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3COCC3C4=CC=CC=C4 | 0BB93FFEC1F47C69_0D72395818A7EC8B_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=C(C=C3)C4=NC=CC=C4 | A5CF8040711DC86C_0C28D8BEF240E524_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]4[C@@H](C3=CN=C[N]3C)N(C(CC4)=O)C5CC5)=O | 12F748A6538B7A75_9F40A60A4DEC7164_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3OCC4=C3C=CC=C4 | A0EC9785100F2CA5_CFC10BCF5158ABE1_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=NC3=C(CCCC3)S4 | 281A197ED1844E7C_31BEBC7EC8A46ACA_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN3N=C(C)N(C3=O)C)=O | 5BDE78DE9DE07592_DD3DFF5AE097D404_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3CCCCCC3 | 1DADD743ACFF929B_ECD543867BB93830_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4(C3=CC=C(C(C)C)C=C3)CCCCC4)=O | 22818B10DA14EA51_F1879C206EDC3910_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC=C(C=C3)[N]4C=NC=C4 | D859B90DA5DF569F_4D49C82A9E05163F_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(OC)C3CCOC3)=O | 3151E21F715522E1_A86363D9306A983D_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCC3)C4=CC(=CC=C4)C#N | 154A3B05D4D75712_D7438D158B4C08E6_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3CCCC[C@@H]3N4CCCC4=O | B135C8319BC531B8_F01CF6EA675EC7BD_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCN3C(C)(C)C)=O | 43E64AB42BBE114B_23B2CE3B38B9D55E_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H](C)N4C(=O)C3=C(C=CC=C3)C4=O)=O | 08835EFBB08B2891_891258E08C983F49_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3C[C@H]3C4=CC=C(OC)C=C4)=O | F2BA748B36079047_4C3642D4A22F42A9_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=N[NH]N=N3 | 632C78B25B186DAD_8BD1CCD8E3942A57_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=C(C)CN3CCOCC3)=O | 4BF2B48194F0B55D_A3D5C1B843606E0C_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CO[S](C)(=O)=O)=O | 44662B2396F6C39B_BC366BBA398B8827_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C3[N](C=C(OC)C=C3)N=C4)=O | 61A00F22F869A634_4782B6659A19DA9A_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC(=C3)[N]4C=CN=N4)F | 642B593C38DFCA81_B950CD4D1D07BFA8_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=NON=C3C)=O | 5A1055EF7EE1F4E1_1BFA1239624819FF_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC3C4CCCC4 | 75095BEEFAB88EA3_DFACF71D8248E2EB_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CNC(C)C)=O | AE6D3759147678C4_E305022507EF10AC_6038_DP | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)[N]3C=CC=N3)=O | 9DE83E1B3CC7E2DA_E755CBC2603ED5D0_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)C4=C[NH]C=N4 | 1ECD6EEC7722A61A_F5CC737AB6A3E60D_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(C)C=CN=C3)=O | 3717F93B026C9245_89661A2853AA8279_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC=C(C=C3)CC4=CC=CC=C4 | 655B881205E2E2FF_09B16C2F3C920278_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC4=C3C(C(=N4)C)(C)C)=O | 5F50B6DD22B4CE1F_352315AE33ED9ECD_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4(C)CC5C3=C(C=CC=C3)C4C6=C5C=CC=C6)=O | 8C4DC5DBF0EBB4DE_DCE1334AE7C91256_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(N)=O)=O | C8EA5ACE0FE95F65_2E63B70C230EB2CD_6038_UN | 19 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCC4CC34 | 00A17DB08D322AA9_D916AD61686747EC_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(C)(C)N=[N]#N)=O | 4FFF6778009222D9_232D19E120C65114_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3(CCCCC3)C#N | 751D68C04D0E2A7A_9640DA0D93BA6759_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCSC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5 | B8EF87DB8C9A1562_58F504780A21AC5F_6038_UN | 38 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)OCC(O)=O)=O | 2BAFF88A37031B50_749DEE0D22391326_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN(O)C(=O)NC3=O | 4195E204875728A7_A57375F061902D71_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(N=C(SCC(C)C)S3)C)=O | 7FEA07F854296785_0C49001F44D564EC_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=C3SCC(N3C)=O)=O | ED526C09E86857B8_2CBD82E3E92FA6AF_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(OC)OC)=O | F22134ED49C1A93D_56C7794586896573_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=N[N]3C4=CC=CC=C4 | 8A3E436E2B67C726_F478B5A9EC211775_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)COCC4 | D8B540073AF03C40_C1C1CCFBD3AFAEF8_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=C[S](CC)(=O)=O)=O | 53DB199A07BE078B_DA7E7391BB68AB29_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CCCO[C@H]3C4=C[N](C)N=C4)=O | E4F010329929EA4C_691399FA54F2DA5E_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3[C@H](N(C)C(CC34CCC4)=O)C5=CC=CC=C5)=O | E58A725A72DDC096_0A99BAAE0B189897_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=C[N]4C(=N3)CCCC4 | B75D2E0ADD3AA5AF_CD0DED23C56C7740_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=COC(=N3)C4=CN=CC=C4 | 83E2B59B3C63B59C_F76056EA70421109_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC[S](=O)(=O)N3 | E184675E6BC6C41E_A56CD903219C927F_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)NC)=O | 0CEAE46937FE235D_1F3AC89A733AF35B_6038_DP | 20 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN=[N]#N | 9A27EF05494EE0A8_7002F0234563E5EA_6038_UN | 20 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)C(=O)C4=CC=CO4 | 72FF736BBE8427A7_217F5675B2C9DF81_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NN(CCCOC)C(C=C3)=O)=O | 06A58F2D763D5DB6_00C6BB4DC8FA676B_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=N[N](C(C)(C)C)N=N3)=O | 9D600DF3E76D9138_F8D3210494FDDBAC_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC(C)C)[N]3C=CN=C3)=O | FBA515953733E17B_CD3D560DA29A4120_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC4=C(C=C3)[NH]N=C4 | 9CE1FF179227A90B_029845D400D0C8C6_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(C3CCCC3)C4=CC=NC=C4 | AF4C68D7AC552A66_1910146931B00AA7_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C#CC3CCCNC3)=O | 5415AC526E701AA2_A94415FEDFEA5603_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C34CC(C3)C4 | 70DEA0EB2D8F50C9_2B651E49888C463A_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)C(C)(C)C)=O | B0A3454FB09FC46D_E60DE4A75C91A7A0_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CSN=C3 | C9020155C24C4661_B1019E7C4F889B32_6038_UN | 21 |
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