smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC45CC3(CC(CC(C)(C3)C4)(C)C5)C)=O | FE3D7F1C642ED911_37760C61970A2EC2_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=C(N=C3)C4=CC=CC=C4 | 3BB9D92CC504CEE2_FEE38C3B48B77C91_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN3CCN(CC)CC3)=O | 3EA4D8FDEE0D9473_485D5D59559EA7C9_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C[N](CC(=O)N3CCCC3)N=N4 | 7D1B0B243CF75D40_186A2F31058164CD_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C(C)C)N3CCCCC3)=O | E6B2B378C57780DB_D10573C125A237B0_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COCCC)=O | C34CFC729434FDAA_EFE3580793F1E645_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NON=C3N)=O | EB515C634E6C931D_737BF8C81C66774A_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3OCCNC3)=O | 11C5C5306AB0DBFE_67AE779FA991014A_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(C)N=C(NC3=O)N4CCCC4)=O | 2F7FB4B11478EB10_3A5AD029596EF5B6_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C=C3)F)N[S](C)(=O)=O)=O | E5FEBBEC5B348512_5F3541C05DFD1DBF_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=C(C)C3=C(C=CC=C3)F)=O | C776A9AEE5D6A4AA_39850323F3D2E37E_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](N=N3)C4=CC=C(C=C4)C)=O | 4AE5BDEFF2B475D9_C1F8AE8C16868D18_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CSC3=C(C=CC=C3)C#N | 521174D333C756FA_5466E366DDF78F70_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](N=C3C4=CC(=C(OC)C=C4)[N](=O)=O)CCC#N)=O | 1298D439F1F3C567_1D26871CE2DC2D80_6038_UN | 36 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C([NH]3)C4=CC=CC=C4 | 042D8E8773E092E8_4D05E21B50C1789D_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCN3CCCCC3 | 74B376E9A7EBEE1B_36D17ACDF5F0E8AA_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C(C)C)N3CCC(CC3)C)=O | 3A8F56D96CF80649_165E309DE62096E2_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)SC3=NC=CC=N3)=O | 52D8F4211B50CB2D_723F1599DD67D372_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC=C(OCCCCCC)C=C3)=O | 44D1A8207495B72E_FD2DD437892E612F_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCN3C(=O)CC4=CC=CC=C4 | 034CF734407DC7C6_C62AE48441747F1B_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[S](=O)C3=CC=C(C=C3)[N](=O)=O | 3A089360BAF25531_047D7A18BDB11D27_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=N[N](C3=C(OC)C=CC(=C3)C)C=C4)=O | FC5EF8B2B3942B06_C5E46561A9731EE7_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)SCC3CCCO3)=O | 1DBFAB1FF0F8227F_936F54B7D5AC1D9A_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCOCCOC)=O | 5D5418B98BFDB892_205A9E6884247E3C_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CN(CC(N(CC)CC)=O)C3=O)=O | 87DEE4624C9759B2_1F684A4E023DF7EF_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CSC(=N3)C4CC4 | 7BDA27F6CD0B8DCD_7FBB6CEEE249881E_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C4=C(O3)C=CC=C4)CSC5=CC=CS5 | E0C123BA3B3E5E3B_17805F1040B046F6_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(CSC3=NC=C[N]3C)C5=C(O4)C=CC=C5)=O | 40D2EF55A371115B_33A3B831E87D5DAE_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C3=C(C=CC(=C3)OC)S4)C)=O | 39FF5E0BBDDC11E3_E02E953A9ACB6989_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCN(C3=O)C4=CC(=CC(=C4)F)F | DA39289F9A23FF78_2FD71577A7AC3075_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCN(C3=O)C4=CC=C(C=C4)F | EDF53E37EBFFD095_8FE43609108882BF_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCN(C3=O)C4=CC(=C(C=C4)Cl)Cl | 2D390EE755FE2B35_DD1526B01EA119E4_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[NH]C4=C3C=CC(=C4)F | 9E4F31294F970F23_4EE2A45E49671A89_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)N3C(C)CCC3C)=O | 9DF6B40F0286EA33_F144E1486BCB1B4D_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COCCOCC)=O | C325B34A40F391FF_C56C88E02B7312A5_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COC3=CC=C([S](N)(=O)=O)C=C3)=O | 82FC697AE8E65615_D84BA81153B420B2_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=C(C(=C3)[S](=O)(=O)N)C)=O | 5085CFBF2E0BF922_D92564BEA4FC5227_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CCNCC3)C4=CC=CC=C4)=O | 9414210D912B446C_BE0B85294D359EA0_6038_DP | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3CCC(C)(C)C4=C3C=CC=C4)=O | B5F24E674D513CE8_21C117E204FFDD39_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3CCCC(C)C3)=O | 4DAD527FE105D78B_FBED201DC5656573_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)OCC4=NC=CC=C4 | EECD8B276E5CD096_079F70B6023C4192_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3C[C@H](CC(OC)=O)CN3)=O | 0B7EA26C62A482CC_4B740F571059B5BC_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)SC4=NC=CC=C4 | 98BD57C4084825B4_8741B40796AAB215_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C([N](CC(C)C)N=C3)N=C4)=O | D755E2575C6604E9_C17597AB55CD960B_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=C(S3)C4=NC=CC=C4 | 380646BB2891CFFE_738C3650E2D67748_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CSC(=N3)C4=CC=C(C=C4)[N](=O)=O | 1FA73FB1F2537985_382F0CA198ABCA65_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C([S](N)(=O)=O)S3)=O | A4121CAA76FFCCDA_E91BADCA82E25351_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CNCC)=O | 804742F923493DC5_143D7624535F9ED8_6038_DP | 20 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(N(C)C3CCCCC3)C=C4)=O | 5D8C3BF08ABC4E53_3DAC09DD1D402230_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C([N](N=N3)C4=CC=CC=C4)C5CC5 | 88CA6546817970C4_9E8066E7480E4423_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[NH]C(=C3[N](=O)=O)CCC)=O | 2CD68B72CD697332_2001E54C3FB73EB3_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C[N]4C=CN=C34 | B938D986D53BBD35_5A6DAFD8C0278FCD_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CCCN3C(N)=O)=O | CF199F292F031849_C8916CD08B07A338_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=C(C(=C3)[S](=O)(=O)Cl)F)F | BE637E4CFD1E9CC5_63CD718ACAFBFBB4_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([N](C)N=C3)C4CC4)=O | 7283044D2B2C37FA_9166504BFFB48BBF_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)C[N]4N=C(C)C=C4C)=O | 1EA982CAE6CCD9DF_259798E526022106_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4(C3=CC(=C(C=C3)C)OC)CCCC4)=O | 61E5F154B5DF176B_4CB13E2472585E3D_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NN(CC(C)C)C(CC3)=O)=O | E7E404EF61090775_8AE9B6C0D20F1DC1_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)C3=CC4=C(C=C3)OCCO4)=O | 830AA2F78BB4A1B0_4709B9FB1C75B42F_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3([S](C)(=O)=O)CCCC3)=O | A1CDB0A1FDEE2183_7EC2F9B57F234902_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CCCCN3)=O | AC61A97AFCECBEBF_4B0665D7A7806E41_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=CC(=C3)C)[N]4C=CC=C4)=O | DE5C51E1F4B33765_6460B1F63FDDDEA9_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC4=C3C=C(C)C=C4)C5CC5)=O | E82F43B1FD349DD7_A820C2B98F8AEC84_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)COC3=CC(=C(C=C3)F)F | 511FEFBD0D60261F_606CCB768FA84B93_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC(C3)C4=CC=C(C=C4)F | 160E005F6F903889_4EDB139F9AA85C25_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC(C3)C4=CC(=CC=C4)F | 38EF476680237C44_ED7EEFF6F1791441_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CS3)[S](=O)(=O)NCC4=CC=NC=C4 | 12AE65064FCD8C53_9C3C61AE2E1C5D29_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C([S](NC(C)C3=CC=NC=C3)(=O)=O)C=CS4)=O | 2411369DA68C539D_4497BB436300B6C1_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CSCN3C(C4=CC=C(OCC)C=C4)=O)=O | 12F092C0DC0729DE_D6CD879A013E030F_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCCN3C(C4=CC(N(C)C=C4)=O)=O)=O | BADA903B7F987EF4_6465EF94996B387B_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[N]3C=CC4=C3C=CC(=C4)[N](=O)=O | 98981E5C8DE1E65F_3A59882E6BBBB749_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCC(C)C4C3C(N(C4=O)C5=CC=CC=C5)=O)=O | F59F0DF1D488C92C_C8AF030F4212A6E0_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NN(C(=O)CC3)C4=CC=C(C=C4)F | CC0BBE5E2EA06ED3_56E22CE82E777AF2_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C([N](C3=CC=C(C)C=C3)N=N4)C5CC5)=O | 219C3279981F0AB7_CCBA579DD5BB544D_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSCC3=CC=C(C(C)(C)C)C=C3)=O | 726FEA76B55A7767_3C3F0525D78B5D31_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4COC3=C(OCC)C=CC=C3C4)=O | BAA7102697465D94_54D6DAAD2E78A03C_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(N[S](CCC)(=O)=O)C=C3)=O | 5D499054A11A14C0_C1A9495546B9F635_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C(C)C4=C(O3)C=CC=C4)=O | C0C7561E84EFAC62_AFB5E3C546956D64_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CSC3=C(C=CC=C3)O4 | A8F7DA18E2EC2987_9E361349B9DE48A4_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C([S](CCOC)(=O)=O)C=C3)=O | FDC543B7BADEA185_22FAB65BDAA9C254_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=COC4=C3C=CC=C4 | 2E35F82BF594AB45_72AF5B142C90A002_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCC(N)=O)=O | 9FFDFE3DA12E488A_74FFDCEB7BB7B18E_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=C(C(=CC=C3)F)F | 165E45561EC9CF57_71FC69D13F72E149_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(C)C3CCCCC3)=O | 26B5E98561F7B1E9_EC918C549A238FB6_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(N(CCC)CC)C=C3)=O | 22208B56843B7032_C0D035EEA2CA4094_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H](CC(C)C)N[S](=O)(=O)C3=CC=C(C=C3)C)=O | 3C739C96F4B486E8_183F579C41687328_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCN([S](CCC)(=O)=O)CC3)=O | 803453E4AD7F6B6D_C6BDFA857DDA8CA1_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC(=O)C3=CC4=C(C=C3)CC5=C4C=CC=C5 | B1CE0B5EBC222FA5_6CC712C9D5996CF2_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)C3=C([N](N=C3C)C)C)=O | 1D5B6ACA6535FDE9_A883F19461F3C2ED_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCCN3C(C4CC4C)=O)=O | DB6E9891AB552E90_9BEBE969AC75BBB1_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)C3=C(ON=C3C)C)=O | 835174B5AF2EC927_10719199B0346D55_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4(C3=C(OC)C=CC=C3)CC4)=O | CB46391A26EFCD2E_41C9C4F55D687010_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C(C(N)=O)C=C3)=O | 7F1E86854FD5F477_2EB59697620E62CB_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCCN3C(=O)C4CCCO4 | 8125024954C18F63_19A00F2F28AF363E_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=CS3 | 09C7F612D550055B_D6070ABE4AD358CD_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)COCCC3=CC=CC=C3 | 7F719049A71F04C0_1BCAB129D5D90D71_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C[N](C3=CC=CC(=C3)C)N=N4)=O | 2C4CC4A3EC0AB110_FDE65D0DCEE0CDD8_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C5=C(O3)C=C4CCCC4=C5)=O | 7C1AB53CD034CDF9_0609D9F47DC555BB_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN(C)CC3=CC=CC=C3)=O | B5ACCB959A72DCF6_A1B10BB6240AA8F3_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4([S](C3=CC=C(C)C=C3)(=O)=O)CCCC4)=O | 391C975AB5152C7A_63AD190A0A6BB131_6038_UN | 31 |
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