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(C5=CN3C4=C(OC[C@@H]3C)C(=C(C=C4C5=O)F)F)=O | 0329F2B46682C36F_534FE42BFD92F086_6038_UN | 35 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC(=O)C3CC3 | CADFE930CC93876E_EA4BD6B79A28C24C_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CC3CC3CO4 | 5798D7B1425B0953_1C42D48136ED8BFA_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C34CCC(C3)C=C4 | 595B92CD20C51F90_5BB670883FD70044_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=C(SC(C)C(=O)N3CCCC3)N=CC=C4)=O | 027CCDB22BB1DC1A_7562C0789FD0A967_6038_UN | 34 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@H]3N(C(C)=O)C4=C(C3)C=CC=C4)=O | 93EB051C156E9348_B5891A8D6686DF97_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(CC(N)=O)N[S](=O)(=O)C3=C(C=CC=C3)F)=O | 1E65EEE3D7841693_1EE3B351137F864A_6038_UN | 34 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@H](C(C)C)N[S](=O)(=O)C3=CC=C(C=C3)C)=O | F65B9D1E35B0172F_1CC0D95EA5134D8B_6038_UN | 33 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=NC3=CC(=C(C=C3N(C4=O)C)OC)OC)=O | D26D84644CD94522_BD97BC016378743D_6038_UN | 34 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4CCC3=C(N=N[N]3CC)C4)=O | A97CD09F3E13DB7C_08A6344444DA464F_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(C)C)C=CC=C3)=O | 6EE49AB97C71CE88_78FB520321E1A48C_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)C[S](C)(=O)=O)=O | 4BF696357D701971_28D703F6A70E37A3_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](C(=C3)C)CC4=CC=NC=C4)=O | CE53279DEB6FF31B_1662578F801A8246_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OCC(N(C)C)=O)C=CC=C3)=O | 96E3AB4F86B9EFCA_50E61C4D06567FE5_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=C[N]3C)=O | 40582FF5A0C7FAAB_98FFDB0453253C65_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C(N=C3)Cl)Br | 8C5DA116F0ADC626_1C02DEE9054D0D8A_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(N)S3)=O | 113164600AFB688E_F99EF9AC7E81FEBE_6038_DP | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCCCC3)C4=CC5=C(C=C4)OCO5 | B7B1931BF778E667_503B43B64FA9445D_6038_UN | 33 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC=CC(=C3)OC(C)C)=O | B4EA38540662B42A_4ED740EAB2C2D01C_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C(NNC3=NC(=C4)C5=CC=CC=C5)=O | 4944DDBE4BA45E0F_9BD34AAA79EBF386_6038_UN | 34 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(C)OCCC=C)=O | 567EC88D1BB0B813_ECCE8A995A6F2CEB_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC3=CSC(=C3)C(OC)=O)=O | 2ABEDE52442B48B4_114DE14DB80B6854_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC4CC(C3)CC(=O)C4 | 2064367A11E5E663_F6B39859733959AB_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N)[N](N=C3)C=C)=O | D9631A91F6EAE1CF_FACB385AFF725941_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=NC=C3)N=[N]#N | BE9AB9C543C9BDD8_96D5917C9B18FC3C_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C(=CC=N3)F)Cl | 98F8970B12BCA359_50C7C9FB887B3F5D_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CCCN3C(C)=O)=O | 8EB908B15D8FC7B9_EF6393F4CCF1E5B7_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3(C[S](N)(=O)=O)COC3)=O | 1E551F04004F2A43_8D68D3110AEE9B54_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3CN([S](CC)(=O)=O)C3)=O | 82286880D82B596B_2BBF667AF917EAF9_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(S3)C4=C(C=CC=C4F)F | 825CDAECCA569A85_449C329CDC79F1FE_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(C)C)ON=C3)=O | 76CFE3819478ADC2_841D97C51404FA04_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(C=C(C)S3)C)=O | A9464A3A765DC05E_423D98BF5F8F68DC_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC(=C3)F)OCC4=CC=NC=C4 | 2A56D3C794F7EC4E_DB35C905E90C51ED_6038_UN | 33 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(SC3=C(C)C=CC=C3)C=C4)=O | BA7A27CA697F674A_3028B136980C6D79_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=C(N=C(C3=CC=C(CC)C=C3)S4)C)=O | 4B7A6EC5251033FF_786902D790F02D51_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C([N](CC)C(=C3)C)C)=O | 1A22121E2480E901_B6C348A69DE5B2AF_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CCN[S](C3=CC(=C(OC)C=C3)OC)(=O)=O)=O | 891323CF1642D0AF_192C822F9D0F81AD_6038_UN | 34 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4CC3=C(N=C(C(C)C)[NH]3)CC4)=O | 52A9DD75FDEFEA9D_54378EC4A52CA214_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CCCCCCCCCCC)=O | 74CCC4B2AD097063_E8C7EC91252A2018_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC=C(C=C3)C4=CC=CC=C4 | 607068AF45E57BE1_196560D7A84CEE6A_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)OCO4 | B2CB998095A904B9_7A5BBA34FA4AABBE_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)N(C)C)=O | 388F6B77B70A788B_F01A6CDA541B66E6_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(N(C)C)C=C3)=O | EBEEA23CDFAED85E_70B9948A02949C21_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CS3)[S](=O)(=O)N4CCSCC4 | 5EEE7202C7A91D19_47053981797A87B4_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3C[C@@H](OC)[C@@H](C3)OC)=O | 809D20E823F2DB88_364524FC52A2A50F_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@H]3N[C@@H]4CC[C@H]3C4)=O | FA11AE2D1BEEEF70_1E436179B25EA4B2_6038_DP | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=CC(=S)N3O | 3386CAE2D774C76F_94911EEF13847181_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(C)CC3=C4C(=CN=C3)C=CC=C4)=O | 2AFD380F12EFBA4E_8239DE117E688AAD_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)COCC3=CC=NC=C3 | DBA6E4BFAB8457F9_BF10E5819A401887_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C[N]4C3=NC=N4 | A15CF2B37503B80C_C982BD6D7D48055F_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(C)[N]3C=CN=C3C4=CC=CC=C4)=O | 115AB9D372C78340_F9DA922690E5DDB1_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=CC(=C3)[S](NCC)(=O)=O)C)=O | B7BEEC7B451989E9_1AF2A494ED06E181_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3CCC(C)(C)CC3)=O | 0483A8354D88AA43_B009E7579FA427E7_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=CC(=C3)[S](=O)(=O)NCCC(C4=CC=CC=C4)C5=CC=CC=C5)=O | 74820A801CF0BDA9_111386F648D93CD9_6038_UN | 44 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OCC)C=CC=C3[N](=O)=O)=O | 6A97882A754D5977_C87A72EEE657FB31_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=N[N]3C(CC)CC)=O | 0565A94C973269FF_F0E4A91E97293116_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(ON=C3OC)C)=O | AAB14C1CE9542CEC_10E38F27B5CDD467_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C=C3[N](=O)=O)OC)OCC)=O | DA14060749BA3827_9B23D00C1C285095_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C([N](N=C3C)C)SC4=CC=CC=C4)=O | 00ACF36578F53775_F0377C476A2C5443_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC4=C([N]3N=C(N=C3N=C4C)N)C)=O | F8F831A4452EF76F_AF6A96E26F811C1F_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)OC4CC4 | 980DAF8340154228_69F2D2ADF45BDCF6_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC(=C(C)C=C3)[N](=O)=O)=O | 472A9B439B979A3F_89D0F01371392323_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OCC)C=CC=C3)=O | 6894D142B94D41B0_AE0ADAD916EAB3A7_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(OC)C=CC=C3)=O | F76EF49076825AED_EE8A174830111184_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C[N](CCC3CC3)N=N4 | EA0D09363E92C06F_C278D3EA50F4C13B_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=N[N]3C)CC)=O | 65021A84551BA22F_C48A89E7A5534CB3_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)OC(=C3)[N](=O)=O)=O | D00EDBC8B29504BA_8510AC916E7EBC35_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C(=CC3=CN=CC=C3)F | EFA568B53EA8CCE4_71D025E92C899269_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC4=C(C3C)C=CC=C4)=O | 70D089D89C3459D9_FE8A6FCB7DE051DB_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NOC(=C3)CC4=CC=CC=C4 | F930C2DB83394353_5A38F6856E87D9A2_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC(C(OCC)=O)C(=O)C)=O | 60DCA29F61B36539_03486A35E8721B3B_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C(S3)C4=CC(=C(C=C4)F)C)=O | 29DAE9FF2A070480_062244D21DF8108A_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=NC=NC=C3 | 947F05E6DEDD9E0B_C3046CFE85968B0E_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CC3=C(C=CC=C3F)C(=O)O4 | D7E8B9CFD7678186_7C5034BCF60D5C63_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(C(C)(C)C)N[S](=O)(=O)C)=O | CC37A12E171255C9_6E0DEF47CCF85DE2_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=CC=C(C=C3)[S](=O)(=O)N4CCCCCC4 | 8063A111AAD4A8FB_A3F04AD3EB0FCEBF_6038_UN | 36 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3CC[S](=O)(=O)C3 | 8F69FA7F8E7662AD_A9AE7C53B892BFE1_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC3CCCC3C)=O | 4E1CFCD9542AB4E2_FC9CF4F852631F66_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(CC)C(=O)OC)=O | 6C0DCB538EEF390C_EAC3D320A00B5041_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3CCCOC3C)=O | 8F47C1C289892DFC_DDBAFC9242990271_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCOC3=CC=CC=C3 | 744299287777DAD1_5E0F38A9217D680C_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)CC5=C4C=CC=C5 | 3906D182BEDD9CD6_63D674B7B39FF5E6_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=CC(=C3)OC(C)C)[N](=O)=O)=O | 4318C3927DB9F520_C5555735D4B89E97_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[NH]N=C3 | 80707E14B853C706_F059438BED24FA31_6038_UN | 23 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=CN=C(N(C)C3=CC=CC=C3)C=C4)=O | EDCA5395156E15F2_BD7742FF1902EED5_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=NC(=CS3)C(C)C)=O | 772C6A12D310E17C_C8022E47810A9F11_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4(C3=CC=C(OC)C=C3)CCCCC4)=O | 96C0402262763BEB_AE81289EF67E18BA_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(COC3=CC=C(CCC(C)=O)C=C3)=O | D7028275037130CF_83D5CEB547B06B4E_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)C4=NOC=C4 | 43BEBB14F94AF558_67114F17D9D3431F_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CN=C3)[N]4C=NN=N4 | 8DD9CADD28B5A304_A1392BD8C4B695F4_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3(C)CCCCCCC3)=O | 431BAA45BE403F9F_0EFCFCD86884F118_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(N=C[N]3C)S4)=O | CC1E7E14324E3A5C_ED72DCF265EC73E8_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C=CC=CC3=CC(=C4)[S](=O)(=O)Cl | 1B6C7F4FAE7E3AB6_42099B333C3DA051_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC=C3)N4CCCC(C)C4)=O | 3E5FD675F5ED4E4E_0B7370E5128BE20F_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(OC)(C)C3CC3)=O | 60C447ABE4C66D63_3B28A3E64BFC8514_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4CC3CCC(N3C)C4)=O | 34DD64B4FD3A90CA_3902B1E549CDCCC5_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC4=C3C=CC=CC3=CC=C4 | 77F74D215DE63C3F_A5DA0CC00419D13D_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3C[C@H]3C4=CSC=C4 | FAC47777B807D0D8_27E003E0FF0FF159_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=C(C=C(C=C3)F)F | 4FB5AA4C05B2E477_63BD823FCBC717FA_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C=C(OC)C=C3OC)[NH]4)=O | 21535F17DCC381AF_CE923103D43252DE_6038_UN | 31 |
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