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(C(C)=O)C=CC=C3)=O | 12C5884D5E12C7EC_8486DBB0F7CF190F_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C(C)C)N[S](=O)(=O)C3=CC=C(C=C3)C)=O | 65506CF0078D25A2_3E6B18C3ED85EDF8_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NOC(=C3)C4=CC=NC=C4 | 71C29D35ABF5E2EF_BA5DC994F97F5C73_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=COC=C3 | 6D11CBF91A2EF2FE_C4330FE5DE8A447F_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSC3=CC=C(C(C)(C)C)C=C3)=O | BE382EA6378FA6E9_6039A9245E8C920C_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NOC(=C3)C4CC4 | BEC6DDB91963E0AE_FBF0059A0E009E62_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(C)[N]3C)=O | E272E375B1F0A09C_0BDD265D83F08058_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(OC)C=CC(=C3)C)=O | EA439B6F08059CC4_FB126C040240522A_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C34CCC(N3C5=C(C(N4CCOC)=O)C=CC=C5)=O)=O | E9562C8D44EF3813_007BB713ABE7BE3B_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)COCC4=NC3=C(C=CC=C3)S4 | 652D595A5FD35919_B77A48E4BC37272C_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCC(=O)C3=CC=C(C=C3)F | B2D1BFC9596B6C77_B675C24140F6B174_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC[S](CC(C)C)(=O)=O)=O | 2CBB077722B1F343_B25436A12D59A38B_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C3=C(C=C(OC)C=C3)O4)C5=CC=CC=C5)=O | F405B0D2E700CB61_06B4A43C00D373B6_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=CSC(=N3)C)=O | 834B93E68EFB57D2_4C26486FFDC42B72_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCSC3 | 1252B5AB65F70E46_DDDCEF4F536F5BA5_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=N[N](C=C3)C4=C(C=C(C=C4)[N](=O)=O)F | A33D2134A744F4F3_FC0B23209716F858_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC(N3CCN(C(C)=O)CC3)=O)=O | 852818B9193B306A_BB21971CD912A91B_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(SCC3=NOC(=C3)C)N=CC=C4)=O | 25AD8B4134D51404_54C8C6BE685C2579_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)[S](N4CC(CC(C)C4)C)(=O)=O)=O | E228CA685176E64C_E1F6DCEBDD3A7F43_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CSC4=C3CCC(C)C4)=O | 7D8FF4C8C95618F8_CAAEF39FAAF28041_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C(=C(C=C3)F)F)F | 71A26816869C32A5_6E4848292DFCC5E0_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCN(C)[S](=O)(=O)C3=CC=CS3)=O | CFC1AEE9F93EDD71_C174194E6A82315C_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(N[S](C)(=O)=O)C=C3)=O | EC275491188AF847_D97D64A774E34941_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC=C(C)C=C3)=O | 756AF02B876A04E4_D7B13AF02194D589_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3N(CC)CCOC3)=O | 6265EED936D8A560_DE490091CF186069_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC)C=CC=N3)=O | DFFE513E29BB4858_857D68482394F732_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN[S](C3=CC(=C(SC)C=C3)[N](=O)=O)(=O)=O)=O | A3D5F6F60F31F85F_1BB1307834BE7278_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)[S](=O)(=O)N5CCC(CC4=CC=CC=C4)CC5 | 4303AFFDDEF65291_15EF3D4DED173A59_6038_UN | 38 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSCC3=C(ON=C3C)C)=O | C0FF72431C899E9D_C30D633728F45500_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(C)S3)=O | 598CE53DEEA2DF15_174E5A0EE6BA5263_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=C(C(=C(C(=C3F)F)F)F)F | 60084AE52FF4A773_075C221775745CAF_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C=CC(=C3)C)N=C4C)=O | 12727C1F4ED78BC8_7D948A1A9A308F8F_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](N=C3)C4=CC=C(C=C4)C)=O | F18DF331D966579E_133CBB80CF23B7B0_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC4=NC(C3=CNN(C)C3=N4)=O)=O | 192ABA8489E3E32B_2F05A12D8D5958A1_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COC4=C3C(CC(C)C3=C(C=C4)C)=O)=O | 177A629D5B99942E_8E338A4F55D94F03_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCN(C)[S](=O)(=O)C3=CC=C(C=C3)C(=O)C)=O | FC53D00656759001_5F84E9461A47A963_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4C(N(C3=CC=C(C)C=C3)C(C4)=O)C5=CC=CS5)=O | 7353DB2C3838939A_4CCE0CB429BAAECD_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(O[S](C3=C(C)C=CC(=C3)[N](=O)=O)(=O)=O)C=C4)=O | AD364DC2D417CDCC_5A84D8C76321C0ED_6038_UN | 36 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC)(C)C)=O | CE12FB189CC49FAA_E8F7A7DF58D78333_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C5=CC4=C(C(N(C3=CC=C(OCC)C=C3)C4=O)=O)C=C5)=O | 03CEC26F9E77684B_B71DBEBE12D5F7E6_6038_UN | 36 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN(C)[S](=O)(=O)C3=CC4=C(C=C3)OCCO4)=O | 5F7F9A5AC43C22D7_87C2E7C863B77C7B_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCOCC3)C4=CC(=CC=C4)F | 61F42DAAB5071355_3554FF949572165B_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)[N]4N=CC=C4C5=CC=CC=C5 | F94FF4C38588A480_7C4B8DF502B41079_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[N]3N=C(N)N=N3)=O | ADA2D823BB03FD6B_CAADA3B224C03CED_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(C3=CC=C(OC)C=C3)C)=O | 0AABA5BE2038E966_471C3124152102C0_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C[NH]3)C#N | 4197FCF91A0B6602_983C9E031607F993_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=NC(=C(C)N=C3C=C4)C)=O | 6D47C91815F60458_BE4D899B36E218E7_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC=C[N]5C=C(CN3CCCC3)N=C45 | 78E1A4CD8A53A88C_1D8C15757D256241_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)SCC#N | 053117AED943241D_D2638411FE790E26_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC5=NC3=C(C4=C(S3)CCCC4)C(=O)N5 | 4C8094C69ED68F15_4FAD655501E9455D_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C6=CC=C(C5=NC4=C(C3=C(CC(CC)CC3)S4)C(N5)=O)C=C6)=O | 32075B1CFFD468F7_E18810C5F692D9F3_6038_UN | 38 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](C(=C3)C)C)=O | D3D59FECCA1D83EA_F2BDC72F363F33EB_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(C)N=C(S3)S)=O | 5935562F41988A73_BDC628A4F92A70B3_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=COC=N3 | 92FEB15668828ADF_486FB99438A62279_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NN(C(C4=NOC(=C34)C)=O)C)=O | E6AE510A1F340CF1_BB351E7390619D75_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCN(CC3)[S](=O)(=O)C4=CC5=C(C=C4)CCCC5 | 25FAB688FD3B8131_1F1903FB8612F21A_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(C3=CSC(=N3)N)C=C4)=O | 858CCBF6980605DC_EAE6ED5F19FB9BA0_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN3C=CC=C(C)C3=O)=O | 2329E872BD674E41_7EFD851DF5DD6B20_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C([N](CC)C(=N3)N)C=C4)=O | 11B6436DDEEE0116_166D206D418E37F8_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC=C(N=C3)OC4=CC=CC=C4 | 008E58499C5FF5C8_9A6B3562F36E4E8C_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)CC#N | A9871A611A3FB4B3_D006EE9D228B6BA6_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)[S](NC4=C(OC)C=CC=C4)(=O)=O)=O | C9E67C87C8C34F07_78CE74CA4E2E15DB_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC4=C3C=CC=C4)C5=CC(=C(C(=C5)OC)OC)OC)=O | 7EA52B06CD6AAAD1_112F33087D1E5DB3_6038_UN | 38 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)N[S](=O)(=O)C4=CC=CS4 | 65066B55245D009F_13B7FC1964DB8A41_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C=C3)C)[S](NC4=C(OC)C=CC=C4)(=O)=O)=O | 99ABEBD4372231E0_588E27A89050202B_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C=C3)C)[S](NC4=CC=C(OCC)C=C4)(=O)=O)=O | B2D8EF5DE16DB079_43716EDFD044BF13_6038_UN | 36 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COCCCC)=O | E8764F080BCA0C33_618FE4236528EBFB_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C(=C3)[S](=O)(=O)N)C)C)=O | 86D257B51C68A046_C3EEB2528C72D9FC_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[N](N=C3)C4=CC=CC=C4 | 2E429CC1F1ED29E0_3F1D7FCF913AEA91_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(SCC(N(C)C)=O)C=CC=C3)=O | 400E2B72679E2FA8_557E972A7031E759_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)C(=O)C4=CC(=C(C=C4)F)F | FDCD8B37F705C2E1_A66E956CC972404B_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CSC(=N3)N[S](C)(=O)=O)=O | 7FB1AE722749EB3C_102539EDF2DCF113_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCN(C(N)=O)CC3)=O | C04E5D74A4237AB3_594C857F3B7ECE62_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=C[N](N=C3)C4=CC=CC=C4 | B9EBF480F8B4C27D_796B0B75513668B1_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN[S](=O)(=O)C3=C(C=CC=C3)F | 639003C8EB2FC889_77A6383B7683BB69_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)[S](=O)(=O)NCC4=CC=CO4 | 61ED321B51ADBC13_FEB178DD9628F89F_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](N=C3C4=CC(=C(OC)C=C4)OC)C5=CC=CC=C5)=O | E5A933C55B3D0CE9_B7F92E0B9EE0F8E0_6038_UN | 37 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3CCCN3)=O | 74B7A5D1E308FA9D_2C6E5BA6A2EB87CA_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COCC3=CC=N[N]3C)=O | 22684223603A9431_EE5B6E2CB2BBA83B_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)C[N]4C=NC=N4 | 13CDB6BC50B1E0FF_7434A49601BB97D4_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C[NH]C4=C(CC)C=CC=C34)=O | BB2B534D0924FEDE_8E27CD1361E71562_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3CCCC[N]3N=C4 | 859C4B9511BFF531_38DF44595A112799_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N(C(C)C)C)C=CC=C3)=O | EC6CB8C9D6D0EBBF_E1827C9F7A51D83A_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(C)SC(=C3)C)=O | AF566D80B28CAEB0_ED0158BFD83A2379_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C([N]3N=NN=C3C)=CC4=CC=CC=C4)=O | 4BE10D9C01A856B2_EBF26E1E07580B14_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC4=NC3=C(C(NC(N3CCCC)=O)=O)[N]4CC(C)C)=O | 6D353E05B5B2F411_07A009DCD513A856_6038_UN | 37 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C3C=CC=CC3=NC5=C4CN(C)CC5=CC6=CC7=C(C=C6)OCO7)=O | 5FF9036254A5744D_CE8ADE4C290625AB_6038_UN | 41 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=COCCC3 | 776E14FF6C8C1E63_8EF66F783F4CB606_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(C(N(CC)CC)=O)C=C3)=O | 69303CF7AF83B117_18B1EE61415C47DB_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)C3CCCC3)=O | 1C6387C3FFC4C15B_CF6D58EEFEBC9958_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C5=C4CCC(=CC3=CC(=C(C(=C3)OC)OC)OC)C4=NC6=C5C=CC=C6)=O | EA8CC24A01F0386A_478B004F88E1FCC6_6038_UN | 42 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)COC3=C(C=CC=C3)C4=CC=CC=C4 | B7F31ED3182A8AB6_B7C1D09E7D20CF0D_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCSC3=CC=CC=C3 | F7C8AFDF3F0E24E2_E0C0EB14C305D742_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N=C(C)C=C3)C)=O | 3ABCFB5954A5B77D_468743BB78375D01_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](N=C3C4=CC=C(C)C=C4)C5=CC=CC=C5)=O | 18F75453672FC07E_B62C87FFF3CDB849_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)COC3=CC=C(C=C3)C(=O)C4=CC=CC=C4 | E5D26F53411ECA88_4432B52CFEFB0D96_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(C(OC)=O)S3)=O | 8851D28ED06FF6A0_46F9DB4B87B3E599_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(COC)O3)=O | 5A9064F1F18250D8_B54AEC94143C7FEF_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN3N=C(C)C4=C(C3=O)C=CC=C4)=O | A75483E82C0729FB_8550772DABE8E44E_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSCC4=C[N]3C=C(C)C=CC3=N4)=O | A35CFD990FA40E3E_A7E63B0394E28A6E_6038_UN | 29 |
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