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(CC3=C([N](COCC)N=C3C)C)C)=O | 8F532A31C8F76D75_1F2EFC7ADE485327_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3CCCO[C@H]3C4=CC=N[NH]4 | F20743596D63965F_8C3D33C4520D8D60_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCC[S](=O)(=O)O | C1F01B2CBBC4D2D4_5D89F958DE9B97B1_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)C3=CC=N[N]3C)=O | 18CC63D55D219899_816EF2574DD9E598_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CN=C(C3CCNCC3)O4)=O | FAC9F6B3E2F309DF_1F945167C90EF75D_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=N[N]3CCOCC3=C4 | C5EB2E0D2CFBCDAA_24CED0BE7B12C81B_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CF)CCC3 | F1CED12B37F125C6_18A7A978E070B936_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[S](C3=CC=CC(=C3)OC)=O)=O | 9C4D65E6CEB73BD5_29F3F1DF961F74CC_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3[C@H](CN(C)C3)C4=CC=CC=C4)=O | AA65CA1241F5EFF5_C3EA07031F6B7DD7_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C)C4=C3CCCC4)=O | 5C72C39EA5DFD5FE_FAB3DED616E2B1F6_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC(=CC=C3)C4CC4 | F7B0BF7846FB1EEF_1110B30766161506_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC(=C(C)CC3)C)=O | 34C77F69FFE3F178_AC59906F76AFD8A7_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](N=N3)C4=CC(=C(C=C4)F)F)=O | 4A36DC43527EF13B_A1008E3A5AB3B793_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)C4OCCO4 | D88A436394718C65_2A9EE9324A368E20_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3C[C@H]3C5=C(OCC)C=C4CC(OC4=C5)C)=O | A0F9CA0D47220F13_E689CEDADBCAD85B_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3C[C@H]3C4=CC5=C(C=C4)C=CC=C5 | 17FD8BBB03624E32_7107F12409DA3E4D_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3C[C@H]3C4=CC=C(C=C4)OCC5=CC=CC=C5 | C64A59E9044EBEF6_18615EC4F6E90203_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3C[C@H]3C4=C(C=CC=C4F)F | C4B684A44632E059_69CE00DE49D586BD_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3C[C@H]3C4=C(C(=CC=C4)F)F | 12B72BB9E8C9518C_75B0DA4F3614D804_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)C4=NOC(=N4)O | 4E27A99617AC8453_F92DEB7433C61A11_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(C=CC(=C3F)OC)[N](=O)=O)=O | 7E5251F22E1C8E14_ADAA73B7566117D9_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC=CC(=C3)C(C)C)=O | 50089A98A869CE53_2D23721676CFC66E_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(O)=O)N=CC=N3)=O | A3BD0A21EC8ABD69_962C90F003CB68E1_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)CN3C(=O)C=CC3=O)=O | FB0EC2343A8BA1F5_6766665ADBF5C2AA_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=N[N](C)C=C3)=O | A693525505A7DBCA_56010FB6ED202935_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC(=C3)[S](=O)(=O)NC4=CC=C(C=C4)F)F | 3D7C7EEE9CE57A87_D4D772C83D1CEDA2_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3C[C@H]3C4=CC(=CC=C4)F | 04542D4218783C07_4B6FE4B4EB5CC494_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3C[C@H]3CCC)=O | 135E35D75C903F06_8B0F6A34FB199F95_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3C[C@H]3C4CCNCC4)=O | A69FBB7A25FF65C6_16C16441DAE5043B_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([S](N(C)C)(=O)=O)C=CC=N3)=O | 8219C34EC11F96BD_FE9CD84702C540BD_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CCC(C(OCC)=O)C3)C)=O | EFEC1F45DD81A26C_675A707221C175E9_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C([N](N=C3)C4CCCC4)C5=CC=CC=C5 | 30A40A99B0E5A6E7_138ACAB18F4BFDF5_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C](=[C]3C[CH2]C3)F | 5D7FA925CA40D0ED_1B31E21151363784_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(=CC)F)=O | 0D123F0078DB1E5E_D77073BF8D9091EB_6038_UN | 20 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN4CC3=C(C=CC=C3)OC4=O | A3171FCAC0011312_5D52CB2DAC9DFC82_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC=C(C=C3)OC4=CC(=CC=C4)F | 1A93214CB39A44C4_0DB84AB5728F0001_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=NC=C(OC3=CC=CC(=C3)C)C=C4)=O | 67F16DE5C9AC5F89_B6CDDC9D63024DB1_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3[C@@H](C(O)=O)C3(C)C)=O | EB2C999717F5A5EC_65B9D97ED96DFB7A_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3COCC[C@@H]3C4=CC=CC=C4 | 1955D6AE94872BB4_081B7AB3150B6AB2_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC34CC(C)(C)OCC4)=O | DCAFC92002DA61B3_41B9367516B9195C_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=N[N](C4=C3CCCC4)C5=CC(=CC=C5)F | 0E1B80AA4546B81F_CB311ADA6343F398_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=N[N](C4=C3CCC4)C5=CC(=CC=C5)F | 02A8C41BE60B9D5C_A3C5BCC84AFB092A_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=N[N](C3=C(C)C=CC=C3F)C5=C4CCC5)=O | 61D81BCB74B856CB_E0737DFB42DB0C54_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COCC3=C(C(OC)=O)N=CO3)=O | F772CDE90AB50D98_54A0C86F85DF899E_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC)[N](N=N3)CC4=CC=CC=C4)=O | 88CBD8FA6BF497F3_A9D6C5E4EFDF23E6_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CCC)[NH]C=C3)=O | 6058A6F10D550FE0_72F3BD7013EFF1F2_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C3C=CC=CC3=C(C)C=C4)=O | 605AD593CCB740C2_B8E511F2927503CB_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[CH]4C[C]3(C[CH2]C3)C4 | FADEFF6563B12AB1_F7AF73521B1F5FBC_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)SC)=O | D5C50D518D2F221D_93C556E365BFB191_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C[NH]3)C(C(C)C)=O)=O | EE42DFBC3F5A0CAB_78D6521784D484B6_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=CNC3=O)=O | D2C09E36AAA408BD_4D6806873B5853D1_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[N]3N=C(N)N=C3)=O | D515D719ED6A61CA_3DD89B2AC222E6A9_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[N](CCC=C)N=N3 | F7431E7082B7940E_1488E0023E18E29B_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](N=C3C)C4=CC(=CC=C4)F)=O | 7396911601F816A1_5C1314AD31F377C3_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3C[C@@H]4C[C@H]3C(=O)C4 | 4117C27846F492E4_B6661F46DC68EA9E_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(OC)=O)N=CC=N3)=O | 9930C7848EAAF5BD_554C11294694990F_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C4C=C(OC)C=C[N]34)=O | 1E3B6D5CDB40D5E7_3228B58EAB1F6E2B_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CCC3=C(C=NC=N3)C4 | D515EA879F5BBCCB_0C430B1C8871BCF7_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(OC)CC(C)C)=O | 53B52BFFECD2B126_974D7BB149B3B5DD_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=C(C)C3=CSC=C3)=O | DEDDC6D9356A6FB4_6AB61B2FE28BAE6D_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=CC(=C3)C)C4CC4)=O | B5DAC13460915287_DF2DCBC17FFBE4C5_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCN3CCN(C(C)C)CC3)=O | EF8846672B394286_151DE0EFB79CE533_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](CC(OCC)OCC)N=C3)=O | E2410ED2070C6BDA_CA2F117124612B77_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[N]3N=NN=C3C4=CSC=C4 | 7D391B1E3283FA8C_7AF921B642740845_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CN(C3)C4CCCCC4 | 2F792AB0695B40F9_1E26DB56B71CE542_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3C[C@H]3C4=C(C)C=CS4)=O | 06E5104C9B65703E_E98D85CCD008A483_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3C[C@H]3C4=CC=C(C=C4)C#N | C34C2F79FF0D6E67_7DB4A9AC57F33F19_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CCNC)C=CC=C3)=O | A1C4618F443C37FA_4DC0965A336B2BC3_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3C[C@H]3C4=CC(=C(C(=C4)F)F)F | 7A385A1175C18B75_1FC4FEBE3F448640_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C(=C(C(=C3F)F)Br)F)F | 4627CA3F55FC4BCD_CA661534D65CBFE5_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3C[C@H]3C4=C(C=CC(=C4)OC)OC)=O | CBD6B66A82357EAC_482A0CF61F95F02E_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C(OCC)=O)CC)=O | 68F30F2DB89554DE_541768738A779EAE_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(C)C3=C[N](N=C3)C)=O | 0E2033D81B006965_B5D6A0CB241265FD_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C)CC3F)=O | A59C3A89FE616962_C1044E6023566E8B_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC=C)CCOCC3 | E9DA467A7A9EF868_8F7031695A99B61E_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(COC)CCCC3)=O | 791AA884ADF3EAB6_B5EE8A525C3383DA_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=NC=C(OC3=CC=C(C)C=C3)C=C4)=O | E0C66D158FB608DD_B640CA94844C078C_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=C(C)S3)OCC4=CC=CC=C4)=O | 547AB33BE4AB962E_8FD2864D9870566D_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCN3CCN(C(C)C)CC3)=O | B0B4ABDE6D6EB6BD_01AB42DE2AEF0B5E_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=NOC4=C3C=C(C=C4)F | 8A576D0B2527701C_6E4D0454A4977A4C_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC(=C3)F)N4CCOCC4 | E0375EC39DF5F6FB_1B4757DCD3B821F1_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC3=CC=C(OCC)C=C3)C)=O | A2C475483DF8C9F5_B6C9AEF2B4FCA7D5_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CCCCO3 | D8681ED94D7589DB_7CC67F5ADACD2BF0_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC(=C(C=C3)I)Br | C24D0D897CA57C67_ACB0F8D38657E4DB_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CN(CCC3=CC=C(C=C3)F)C(=O)C4 | 98FF53DC1BA071AD_F2DEDC9DB22407B7_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3C[C@@H](C(C)=O)C3(C)C)=O | F4096A0480325D70_360FAF4120B7832D_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC[S](=O)(=O)O | 22EC9B9F4E9FFAE8_D79C31A0BB686865_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C(OCC)=O)C3=CC=CC=C3)=O | 545538D3E2676E96_AC4436589B097742_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(=O)CC3=CC=C(C=C3)C4=CC=CC=C4 | C993CDE768B9C39C_B549F3872447C565_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC=C([S](CCOC)=O)C=C3)=O | 4AAE49B9257A5035_765E002191E4DCD1_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NN=C(O3)C4=C(C=CC=C4F)F | C37A60772AC42F68_3A19A445A0751714_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3C[C@H]3[N](=O)=O | 6AB0C3138374CDF8_2AD3DBB11DEDFE85_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3OCC3 | 8E2ACDE4EEBCF701_D6E974FAB578329E_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(C=C(N(C)C)C=C3C)C)=O | 9BDB0BC3EB447523_F45C9ADBB1511570_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=C(C)N=CS3)=O | 5A78F553EFB6AD65_39E0D0C8C276289E_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)C3=CC(=C(C=C3)Cl)Cl)=O | 5981D988D7750885_7311A3F06404AAB9_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C=C3)[N]4C=CC=N4)C)=O | E78CBCBE289E33CE_683D07875629C993_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CN(C3)C4=C(C=CC=C4)C#N | 06D16649DE3C30E0_56C01490B6FD52D9_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](CCOC)N=N3)=O | 2BFB682ACD7144BD_8755E4335BFF0639_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C[NH]3)CC(C)C)=O | 4D0A6BD18370723C_B723893CC0B2F9DA_6038_UN | 25 |
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