smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=C(C(=C3)Cl)F)F | 42D5150A94977741_BB90717A4689AF55_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C)N=C3N=CC=CC3=C4)=O | 0440CAEF5182A341_167D7FA0621C0503_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C34CCC(CC3)C(C4)=O | B9953D75AF7B0294_21A8C1BDC776333A_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)N=CO4 | A4FA4DF8AF1D2ED0_63760FA815EDC90E_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CCC3(CCOCC3)O4 | 5120A9F504F41D8F_16951903C5C2FE2E_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CCC3CCN3)=O | 9815A8BAA1773207_374F4ADE65AD61E7_6038_DP | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CSC4=C3C=CC=C4F | F40280DF1AB0C02E_1C0A30E3E80EB0EF_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3CC[S](C34CN(C(C)=O)C4)(=O)=O)=O | 43FEE5019CC95DCD_36DD18470F7FFAB5_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC4=C3OC(=N4)N(C)C)=O | FA53BC338B0DAF6B_C54112C53ECD91A1_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(N=CC=N3)C4=CC=NC=C4 | D36BA0E43B8C2A97_EE62942E417EB548_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(CCC(C)(C)C3=O)O4)=O | 818AC190FCD9DB3D_43A7C0028B16FE76_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4(CC3=C(C)C=CC=C3)CCCCC4)=O | 0606A4BCD9AF5C24_FFCE4B86563D4BDE_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3(C)CC4CC3C=C4)=O | A4C434ABC3DEA0FF_42D089C2314527AF_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4C3CC(C3)C5=C4C=CC=C5 | E1BED52BD4F9D2E3_4C93741CADA0073F_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCOCC3)N=[N]#N | 168F0F63F6DF2484_FB7BF08E33DB4787_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC4(CO3)CCOCC4 | BBC40B78B72759A2_D7307F5D774D4ED3_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C([N](C)N=C3)C4CN(C4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7)=O | 711444B2A3300460_2D9969669530EB6F_6038_UN | 45 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=NN=C[N]3CC)=O | D183311A683119A2_CB0D291AF7203963_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC3CNC(CO3)(C)C)=O | 6A0366DD38552603_CB04586563A5A62C_6038_DP | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=C[N]3C(=NC=C3C)C=C4)=O | 32185C9CE7151044_7EEC5892A0DC5F45_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)CC4=NC=N[NH]4 | B17A9C6DAE647DB5_3B8C8096870AEDB6_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4CC3CNCC3NC4)=O | A65F4FBE31229651_C2B44522C54BDE6F_6038_DP | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3CCC34CCC4 | 5A4CD1934CA78BBF_AC25C8AB73F23947_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4C[N]3C=NN=C3C4 | 92888833FBEA1B06_3F6AF1A24EFDCFCB_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@H]3C[C@H](CN3)N=[N]#N)=O | 0C8698FDBE4A3DF0_B621E2DC40E85F25_6038_DP | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=N[N]3C4CCCNC4)=O | F40B299B34FDBDC2_087AA7A96AF099D3_6038_DP | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C4=C([NH]3)C=CC=C4)=O | D2C08FEE7CEA8373_16D34464312F5670_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C(Cl)S3)Br | 4C7F24829F22B78D_C21DED838B96092F_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CN=C3)C4CC4 | B8E5480C45C877B8_E41F41F44B143434_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3(ON=C(C(C)C)C3)C)=O | 4B2B620B7C1827EA_460C1F2EED473935_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC4=C3N=C(C)[N]4C)C)=O | 58CEAF7261CF67D8_59772E45795D35D8_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3CCCCC3C4CCNCC4)=O | 5593DC585EB236C1_6E4C8B37B74D8424_6038_DP | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](C(C)(C)C)C=N3)=O | 6ABF06EEDD44FDBC_AFCF5A8DBC4DF85F_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(OC)C3CCNCC3)=O | 863EEE430A463528_693211B42B3799FC_6038_DP | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C[CH]3C[C](=[CH2])C3 | 11D1F8E83115A318_E420D7ADF67835EE_6038_UN | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C45CC3(CC(CC(C)(C3)C4)C5)F)=O | 596ED9ECDD9BDF6A_E25E4F034DBEFD79_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CC[N]3N=CC=C3C4 | 97A681E8E7BED83F_3A980F1F15864872_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3CCON3)=O | 62DE1C36B7FD84B1_780079A4A16AE22A_6038_DP | 23 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)OC(=O)O4 | BFAA34F5D94E1625_CDB44A8FFEF31150_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3C[C@@H](CN3)OC4=CC=CC=C4)=O | A8B56F56DCE513FC_2F0C2644A79C8749_6038_DP | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C34CCC(C(C)=O)(CC3)CC4)=O | BF48224A46D8FFFF_AC80E0A0AD43E0E0_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCN(CC3)C(=O)C=C | B5A8518555F38F13_EDED14B227C1DB1D_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC#C)CC3 | 1463FFEE5985C347_C2F7FE5D6C79341E_6038_UN | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3CN(C(N)=O)C3)=O | 7F839679718CB688_F309D1716154C625_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC4=CC3=C(C=CC(=C3)OC)[NH]4)=O | 73AC2D2D379B26B4_EC75BB516C643A02_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C(C=C3C=CN=CC3=C4)F | 243A410A994D14E4_230BEB1684AF2082_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N]4C(=N3)C(=C(C)C=C4)C)=O | FE6ED1A98E0CA197_54A1F21247100A96_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4(CC3=CC=C(C)C=C3)CCCCC4)=O | C62CAB36958C4188_8BC6FBBE9CC47302_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@H]3C(C)(C)[C@H]3C4=N[NH]C(=N4)N)=O | 32C450D576F93077_7F2B356AD7336F76_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3(COC)CN(C3)C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)=O | 19E95679ECF7A25D_2CAD62D4D1097A21_6038_UN | 42 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C=CC=C[N]3N=C4C5=CC=CC=C5 | 151F1C7EC2DD2416_8C13CAEC699DD391_6038_UN | 33 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3[C@@H]4CCCCC[C@H]34 | 130A37390D5E2CC9_F254C6669F1B8729_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@]34C[C@H]3[C@@H](C4)C5=CC=CC=C5 | 4F7464F2C48649D6_B0E76BA22C54EA2A_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C3=CC=C(OC)C=C3)SC(=N4)C)=O | 2E31F84BAF3ADDD6_C7F4B2E42EDA2960_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C([NH]N=C3CC(C)C)C=C4)=O | 5F9455D3991BDABF_53F9FB71A5CFE235_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=C(OC)C=C3F)OC)=O | 4C6C5B7D5A4FE198_C901D799A1A122D9_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@]34C[C@H]3[C@H](C4)C5=CC=CC=C5 | BFCBB1BB41FA9589_5E57B5A2EC8C5551_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C([N](C)C(=N3)N)C=C4)=O | 3D14F70F1CEFCF39_FF1955B1E4319B99_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=CC(=C3)C(OC)=O)B4OC(C)(C)C(C)(C)O4)=O | 8ADB8C755FCB7772_D4259CA827E6E6E2_6038_UN | 37 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4C[N]3C=CN=C3C4 | BCD6BA4D4C752B16_23A0FD146282712A_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(N=N3)C4CC4)N(C)C)=O | 8BF3A970B3BC8E66_E47BEE33A2E168B2_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3(CN(C)C(CC3)=O)C)=O | 6D9B8F64E23199A1_54C446CCDD20D696_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CC(C3=CC=CC=C3)[N]4C=CN=N4 | 727AD0CE7ED1E6A7_46E643273823C985_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC)[N](N=N3)C4=CC=CC=C4)=O | 53D5FE145F42469D_CCAAB0DA66A8F932_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC(=O)NNC3=O | 414833F7CF4F7570_ED376293D419F889_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=NC(=C(C=C3)[N](=O)=O)C)=O | B6EABB878A78B9A7_930CEBB7E571B7FC_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N)[N](N=C3)C4=CC=C(C=C4)[N](=O)=O)=O | 1DDE4ED38444B778_AE9B1A59DF74F6A2_6038_UN | 33 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CSCS3 | 25218B3B22646824_1D609481A3E82BD1_6038_UN | 23 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]4C[C@H](CC3CCC3)CN4C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 80E13023C3E3F66D_3DF0A1CAB1685436_6038_UN | 45 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3C[C@@H]4CC[C@H]3O4 | 4B455167651FECD8_B97153063FC00132_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C34CNC(C3)C4)=O | DCAFF37BE7516B11_5865B18CCEE0DD8F_6038_DP | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CC4CN(CC3(CCC3)O4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | AE454F81472E1846_33ABF98EA1751A5C_6038_UN | 45 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CN3CCC(N(C)C)CC3)=O | 243443F2E8FDB2B9_100494A9B8FE49F0_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(OCC3=NC=C[N]3C)C=C4)=O | 72C2ECDC537B67C2_4953C2EFD691B035_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CC[C@@H](CC)O3)=O | 500C38545CF6695D_FAA487B3DAB0EFC8_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C6CN(C(=O)OCC4C3=C(C=CC=C3)C5=C4C=CC=C5)C7(C6)CCOCC7 | B08788ADCC619C99_52385B07B7E099CC_6038_UN | 45 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(N=[S](C)(=O)C)S3)=O | 3756913A6A3C5126_3F88051AD4007E2A_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3CCNC34CCOCC4)=O | 7302AA9D2AE9C97C_07221447C61B0B93_6038_DP | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC3CCC(C)(C)CN3C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)=O | BAE9E0C323A7CE45_BE5E4D0129FE049B_6038_UN | 44 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3(COC)CNC3)=O | CCA559D5B79F95BC_84AAAC3CD56F8BA0_6038_DP | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4(CCN(CC3=CC=CC=C3)CC4)C5=CC=CC=C5 | 4E33559E7A73C04E_8722C40F129FDBB3_6038_UN | 37 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3C(C)C4CCC3C4)=O | EDC6BE56A5D993F0_372C2D7622D7ABAE_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=NN=C4[N]3C=C(C)C=C4)=O | 18CD874039C243EF_011DDD441295AB17_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(COC3=CC=C(C(C)=O)C=C3)=O | 080070E11676DA46_8EB54C9FD67919C7_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CCCC3 | 863C0A7BFFE0345C_344B9397DFB36796_6038_UN | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC3OCC(C)(C)N(C3)C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)=O | C5F1786B735DBFC6_5E1F25AEFEC26CE2_6038_UN | 44 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4CNC3CCOCC3C4)=O | BEDC7CE805F42E7C_EB807D8EFEAEE7F3_6038_DP | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)[S](=O)(=O)N=[N]#N | F0B74938C84649AD_2E9958B2A1927168_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C([NH]N=C3CCC)C=C4)=O | B838D28DB106AF89_E91549A45E49DB8D_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4C[C@@H]3CCCC[C@H]3O4 | BB3FD3FA00ECC810_67419DE73FFA2264_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC3CNCC4(O3)CCC4)=O | F41F51F86D7EE6E1_D05057DD64C4E9EA_6038_DP | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=C(C(C)C)C=C3)F)=O | DA17054FC6C8BA3C_CC58B3BE44B802AC_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N=CC(=C3)C(C)C)F)=O | 23E4137C207B9038_80E2CA79EDCD85E4_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C[S](=O)(=O)C34CC(C3)C4 | EA600202F394ECBB_45F106F7EF430964_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=C[N]3C=CC=C(C)C3=N4)=O | 2286B73C5DC4C3DD_2508DFB8B66B7F28_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(N=N3)C)C)=O | A3744D56EF2DBD19_EB549CF26811E04A_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3CNC4(C3)CCC4)=O | F6BE16769481650E_8E247358CBDD749C_6038_DP | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3C[C@H]3C4=CC=C(C=C4)F | C00ECC22A42D5AA7_D6F6F9496B392953_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCOCC3)OC4=CC=CC=C4 | 736D42541F731E5C_7800A162E9C35D32_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC(=O)C3=CC=C(C=C3)F | 10DFC27BD84784F8_917553AB342DFB9F_6038_UN | 29 |
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