smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CN(C3=CC(=CC(=C3)OC)OC)C(C4)=O)=O | B04B68DE93384EE5_A7A1050696EF7354_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(C3=CC=CC(=C3)OC)C)=O | 3317001FFFA6ADFE_293257D4DA3898A9_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC4=C(C=C3OCCOC3=C4)[N](=O)=O | 0F3931677DD76432_877D8C53846F850C_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NOC(=N3)C4=C(C=CC(=C4)F)F | 714191177237B523_10211D50DCE6ED66_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)OC(=C3)[S](=O)(=O)N)=O | 6A3EC03DC1D42A89_7B194D34324AC9FA_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC=C3)N(C)C4CCCC4)=O | F1054B0874DF48DF_1D3BC8886F6D458D_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=N[N]3C)C(C)C)=O | 901232292E8A6DE7_FE827F5D22E33475_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN3CCN(CC3)C(=O)OCC4=CC=CC=C4 | 29F01E3349CBBB50_EC961825F171E09E_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC4=C3C=C(C)C=C4C)C5CC5)=O | 36D1EA6945503812_63C383406C166103_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C(C)C)CC3)=O | 0A5A39454563DF83_B840F7D735B0450F_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)CC4=CN=C(C)S4)=O | 051A9D7900874677_B9A26A5C172AF147_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)OCOC4 | 0D77E48500E8A956_4BD3C81AB3B2CBBF_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C=C3)F)[S](NC)(=O)=O)=O | EA2223F72AE754DB_D16049D40A28CE2C_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=COC(=N3)C4=C[N](C)N=C4)=O | 17C56DD44BF3CB31_686D026FD11632B0_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC(CC3=CC=CC=C3)CC4=CC=CC=C4 | 32CF25B4CF98C529_2AB0543E2A934A74_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3C4CCCCC34 | B428788AB1D04FEC_4A7BD6714244400A_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=CC(=C3[N](=O)=O)C)F)=O | FDF7712F57FF9554_6CB002822D22BF38_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(C)CC3=CC(=CC=C3)F)=O | 44646D08B6156A85_959FABEC28E1B5BA_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=N[N](C(=C3)C4=CC=CS4)C5=CC=CC=C5 | E0DF7A5E9A9C1DFB_4B00C08CAE85014E_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=COC=C3 | 0C7BEFFE938B2207_E03523371D89AFA7_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC(C)C)(C)C)=O | 886FD472DF257F13_82D88E264102E0D7_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(CC)C=C3)[N](=O)=O)=O | 40C798F923016B96_D8B8926322239753_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C(=C3)C(C)C)C)=O | F3C9F4E2FBCC7CBE_6FEC5996496CB273_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN3CCCOC3=O | A3519F574E26EEF5_8540FF596DF73100_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)N3CCOC3=O)=O | 86B2448D358ED1DB_58E13C3889B083FF_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC=CC(=C3)OCC4=CC=CC=C4 | E095BBAB03941E77_560BFD360DA7D8CB_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CN(CC(N(C)C)=O)C3=O)=O | 34ED551A665BE5B3_AFAB659587BDB3B2_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=NO3)=O | E95C4A69B8A07CDF_E871398A0853630B_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)SC3=NC=CC=C3)=O | BCCEF4F74313DB10_BA49D4F952B1B76C_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC)OC3CCCC(C)C3)=O | 3D79E5A4F675BBCF_1440BFF6628D176F_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC3CC4=CC=CC=C4 | 10D82616751BC983_A3528DD522762540_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4(C)CCC3=C(C=CC=C3)C4)=O | 373F8E0AE69533F8_908B9F0CBB15791C_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NOC(=C3)COC)=O | 037991F1C260A6EC_87B3E9D57ECC3F4B_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[N]3C5=C(N=C3C4=C(C)N=CS4)C=CC=C5)=O | AF651BED5A178A0D_AD71D110AFD0C8DA_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](CC(C(C)(C)C)=O)N=N3)=O | 801232B8DD10E77C_B632CF574E53555B_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)CN4C(=O)C=CC4=O | 6CD228C28F597A6D_77F48CAFA3F4E82C_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=C(C)C(C)(C)C)=O | 81DFCB7FD9CE463C_A62C46AB645529BE_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4N(CC3=CC=C(C)C=C3)C(CC4)=O)=O | E54F13DB2B6632A9_8B14FA71DE457149_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([N](N=C3C)C)OC4=C(C(=CC(=C4)C)C)C)=O | F9B97E5DD909170F_E61703323894A739_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(CC3=C(ON=C3C)C)O4)=O | 6218DD068508E6C7_64CCB244F4EC9531_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC3)C4=CC(=CC=C4)C#N | 9F227CD1A73357D6_E8C18004312E36D8_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NON=C3 | 24E9A05E11D29E2C_407C2FD556BE404C_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=NO3)C4=NC=CC=C4 | 933FA2E9D8D70FEA_529F4846095F2581_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC[N]3C=CC=C3 | C9E66B91F1FF73C9_DE6810E7D05F1596_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCOC3=CN=CC=C3 | 5B247916216E2CA0_D13DC50F530F62A4_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C([N]3N=NN=C3C)C=C4)=O | C4981C03D1012E88_AD082F1C65942384_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCN(CC3)C4=NC5=C(C=C4)C=CC=C5 | D2BF68CFCE3528BA_E5E1B3A5F3650C4F_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)C4=NOC(=N4)C5CC5 | 073C2E2656127442_6CC72A0DAC5C2780_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=NC=NC(=C3C=C4)N(C)C)=O | EAB62C01C3923BA1_BE6779B1FE8DD75C_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(S3)[S](=O)(=O)Cl | F0A27244476B480B_83717B8A7F649753_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(N3CCC(C)CC3)C=C4)=O | D145EAB96E5C639F_2B7F6A355874A6B6_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[N]3C=C(C(OC)=O)N=N3)=O | 1AD17A5881B2F288_A3794BEA681D9AA4_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N=C(C)O3)C)=O | 8DA2D54C4888DD33_5B0DAA5FBDF9AB19_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C(C)C)C3=CC=CC=C3)=O | 73CA511225C635C5_6BF8E5E4AB71B74A_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(SC3=CC=C([S](NC)(=O)=O)C=C3)C=CC=C4)=O | 620079BEEB613690_0F8F5D7AF94EDEBA_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4ON=C(C3=C(C=CC(=C3)OC)OC)C4)=O | 0B2C6D3392BE535E_5BA20D5985CCDF37_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(SC(=C3)C)[N]4C=CC=C4)=O | 5FA812B6B0CC8C29_4734165F57564E0A_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4ON=C(C3=CC=CC(=C3)OC)C4)=O | A5E59D6753D880B7_9043D43BBC7E3F24_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[N](N=C3)C4CCCC4 | FEAF273F444A908D_43AF1AC394B2631A_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC4=C3C=N[N]4CC)C5CC5)=O | 3FD220BE2111C952_F54EF347BEB1C314_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C[N](CC3=CC=C(C)C=C3)N=C4)=O | FA66B508C3F283FE_F4B5794DD6D4CA68_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3CCN(C(C)=O)CC3)=O | 1ADE89691FA26605_2C3FA5BB85B9DFCA_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC34CCC5=C4C=CC=C5 | 0BAC196869ABA01E_B503A4F88E91D219_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)CCOC3=CC=CC=C3)=O | 86A5E24AD05EF72A_E8437E7307486C4A_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C(C(OCC)C)S3)=O | F65D54FA9F64E859_4495AC6E8B3AB691_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=NC(=NO3)C(OCC)C)=O | 4962448C3D2F7036_2AFE23B273A707C2_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC=C(CN3CCCCC3)S4 | 19AF5FA3314312B7_F91A304A239BE7BB_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NO3)C4=CC=CC(=C4)OC)=O | D5FEF301A5314AFF_ADD0460B08494C00_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3OCCN(C3)CC5=NC4=C(C=CC=C4)C(=O)N5 | 4C8E8B1A59917704_5E39CF50952E02D8_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC)(CC)C3=CC=CC=C3)=O | B7AB343C4F17A1DC_D33F643E7FE7B18F_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)[N]3N=NC(=N3)C4=CC=CC=C4)=O | 6C17AA2E6FE0B4CB_54CDFE4B9F715B04_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(C3=CC=C(CC)C=C3)O4)=O | 56F7EDB5E89A7BF3_4BB690580D9A998B_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(C3=CC=C(C(C)(C)C)C=C3)O4)=O | 0693EB0EF356F835_89ADFFAFF31E202C_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)C[N]4N=C(C=C4C)N)=O | 947D4C587BF4A3AD_7ECFAE744C8C1EAE_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC4=C3C=N[N]4C)C5CC5)=O | 59F9F6C7A862868C_FA2246B4CB714A43_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN[S](C3=C[NH]C(=C3)C(N)=O)(=O)=O)=O | 48E7C0EF41BDC53A_A44B9055271EF6D6_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC(=NO3)C4=C(C=CC=C4)F | 6ED4AAC509FA2F7B_1384BC30A0822C28_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC4=C3C=N[N]4C)C)=O | F650510EDC03DF9C_6FF3331E16FD3270_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=NO3)C4=C(C=CC=C4)F | FAEC3D47EB9D6E87_A2517C5397463410_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CN4CCC3CC4 | A27AA22E9833DD54_50A54D564B0C02CB_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CSC(=N3)C(OC)C)=O | F3EAC5146D3CA20B_AFE9F1B4DDD6FEBE_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC=C3)C(OC)=O)=O | 1462352DC766C8B3_5C72FD0407DC3AFB_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=NC(=NO3)C(OC)C)=O | 1290B5AA13520F6E_DCD0DDD45BA82631_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC=CC(=C3)OC4=CC=CC=C4 | 283E7CEA97FAC864_AC922046B602F07D_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[NH]C=C3)=O | 626A1180040BA5FC_0563101F1388D8F7_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([N](C)N=C3)N)=O | 9BE03BA6B6C1A1CF_F9B8FDE316DBB3CC_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=COC4=C3C=CC(=C4)F | 2F024D651A6DD365_367A293F4AD3166A_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C(C(C)C)S3)=O | B61A97E9B634CD47_9EAD83FA702505D2_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=C(C3=CC=C(OC)C=C3)C)=O | 3281E120C23495F4_3D9C4B2687CD5C65_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[N]3C=CN=N3 | 85C05DD63D550C7F_D0AEF2F1E9F65F5E_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CCCN(C3=C(C=CC(=N3)C)C#N)C4)=O | E3E6EBB289A3DC17_E588E7EF5923F60A_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C)CCC3)=O | 0F329DA5DD3561EC_B4EAB995D347F477_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(OCC)C3=CCCC3)=O | 1ABA110E71CC0FA1_CE1C7887952669F4_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=C(C)C=C3)F)=O | 3E92D33E5EA9B7F6_03BF0E2368A67DEA_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC4CC3CCC(N3)C4)=O | 950A7DA936C00A5D_3618D0731FBAFB9C_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CCCC3 | 6F9B47CBB6D5DE68_36E1D4EBB1F49760_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3CCC3 | AB5B1DB0651CE9FE_68105C4393D2B176_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC(=C(C=C3)F)F | 422B3ECD3D736369_F6933B1CF6EA2B06_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC(C)C)N=C(S3)C)=O | B5FD0BD7E74791EB_8DB28B4D7F1D3781_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC)OC3=C(C=CC=C3)C)=O | C853B99A4B2D0BC0_29E28F95FC190A7E_6038_UN | 27 |
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