smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(C)C=C3)=O | D10BE5C486130042_44EFB92ED47D35AF_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC(C3=CC=CC=C3)C4=CC=CC=C4 | 2E357F2DAA07FA39_B9515E8A55C98053_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=C(C=CC=C3)[N](=O)=O | 7D1B6BF57E93D758_E9D8229DBFFA624E_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC(=C(C(=C3)OC)OC)OC)=O | 3518DD0A43D7BB97_64F8558E559F0EC1_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)C#N | AB67CACDA9240320_7613BFFCC93C1A3B_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)C=CC=C4 | FDF0849CE5009A71_B58C39DB07919A23_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(=C(OC)C=C3)OC)OC)=O | A1FEACBA6015C3AC_6249DF008899A303_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=C(C=CC=C3)OC4=O | 4FC04E382DC4DF96_36A9A5AC688C5350_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C(=N[NH]3)C4=CC=CC=C4)=O | A4EB43EBB022B7EE_8E2E780878710224_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3CCCCC3 | F3004952DC6F1377_FD35FAD3073DBCFD_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC4=C(C=C3)C=CC=C4 | D51921D1D2724A59_8F04A94A740F8992_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NOC(=C3)C)=O | 7576D872F6C9DC51_67B1E27E92A97270_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C(C=C3)F)[N](=O)=O | 1264AFC11229F3BE_6A664FDB8D4EEE8A_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=C(C=CC=C3)O4 | F9B118C1F3E7E8DB_D3D8FD95F74E5FE7_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC(C3=CC=C(CCCCC)C=C3)=O)=O | 2673C8CA84EED76F_87C013ABAC310962_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C(CC)C)C3=CC=CC=C3)=O | 18AC8786191528AA_7A4BCEDCBCB926E1_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)C4=CC=CC=C4 | CA962301AE90F2EB_C841AD6C7C8C30C3_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCCCCCCCCCCCCCCC)=O | 5123A51F79CA3FF4_886E1B97CF9DB80F_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3COC4=C3C=C(C=C4)[N](=O)=O | F96E1BAF71BD940A_86065F9D836E830B_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=CC(=C3)C(N)=O)=O | 68FE8257D4B853E0_074524875982D14D_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C[N]3C4CC4 | C64F3586B680B695_B85666FA113E5633_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CSC(=N3)C4=CC(=C(C=C4)F)F | AAF66DA50459842B_21F8E203394BAE1D_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CSC3=NN=C4C=CC=C[N]34 | D233521045642591_23FCE5CD21B748E5_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)OC3=CC=CC=C3)=O | C8EDDDD522998992_8B23340164728A47_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COC3=CC=CC(=C3)C)=O | 714DB6778BF295CC_0447F9454D6EF050_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COC3=CC=C(CC)C=C3)=O | 37764274944191C1_D1FED7DB5E0B77C4_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)N5C(=O)C4=C(C=CC=C4)C5=O | B3C32B0415144094_93212A4EC7B88A32_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC(=C(SC3=CC=C(C)C=C3)C=C4)[N](=O)=O)=O | 6CA01B8DAD476498_723F4F7208C8A071_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC=C(OCC)C=C3)=O | C172AFD8256AE85A_4BDD24DF736FC8F9_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC)N=NC(=C3)C)=O | 9F2577C97E409483_78AFAFF1B8A5BB90_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC)C3=CC=C(C=C3)F)=O | 25C7AA04A2229BB2_26CD9C68870AFDB1_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CC)CCCCC3)=O | 42A97F6417149618_F2586F989939C9F0_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCCC(CC)C)=O | C60A7E8F320A4FD5_F0570CA6B561D971_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(S3)C4=CC=CS4 | A4E8A6666FB7F70E_E44BE4BFCE187E60_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(C)C=C(C(=C3C)[S](=O)(=O)Cl)C)=O | 1F23A87468C68145_A9D012B62A4B079A_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=N[N](C3=C(C)C=C(C=C3)F)C=C4)=O | D6D06F5AB90FBBC4_3385995CED1807BF_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(COC3=CC=CC(=C3)OC)C=CC=C4)=O | 7887E0B0AF7269C6_39CD7DDDC4A8843E_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C(C)C)N4C(=O)C3=C(C=CC=C3)C4=O)=O | 4349A0212D9B9FFF_D73AD381CCB13371_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)C3=CC=CC=C3)=O | E1E2A07B3FA8A231_5E2BE6EBFD9F0078_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C(=C(C(=C3)F)F)F)F | 1D319262E0C01D78_400E1788FAD156D2_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COC3=CC=C(C(C)C)C=C3)=O | ABB336162790A2E3_C5DFBF8FA673E66C_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=C(C=C3)OC4CCCC4 | 640678000313A5B3_C00F6FA3EFE0A710_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(N=CC=C3)C4CC4 | AA0531F44CE25113_6675744468ED643A_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCN3C(=O)OC4=C3C=CC=C4 | 0A6A14BCBAB6D2A2_EC5CC38B077CFFEA_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3[N](=O)=O)C)=O | 058E05BB192537BB_BA850E3F5DAFF9FB_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC=C(OC)C=C3)=O | A8F1815720AB72E7_59D47739FEC8ED96_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3OC(=O)C4=C3C=CC=C4 | C1881619C1FBDDF7_E413AEC4CC9EC638_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3F)SC4=CC=CC=C4 | AAB5DCB2FBAB2F57_830A33B69B1CCC95_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C(N)C=N3)=O | 0F34EADF222AF40B_F18C4B8AE7BA5E10_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C3=CC(=C(OCC)C=C3)OCC)(C)C)=O | DBABB2B664F3A56E_3F689510AE7585C3_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCN3[S](=O)(=O)C4=CC(=CC=C4)[N](=O)=O | 46791BB31FB1590E_17A53C09B929988D_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C(C(=C3)Cl)Cl)[S](=O)(=O)Cl | 9C6A365849387017_FB38C5A534F55B17_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(N=C3C)C)C)=O | 7D38320B711BEC50_5A9E243DCA620AB8_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C=C3[N](=O)=O)F)OC)=O | 76C55660E2B58C8C_A28353AAA5227B23_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=NC=C3)C4CC4 | D36EB78BD7810036_4A6EBAD2C33ACB0B_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C(OC(C)C)C=N3)=O | 00177EE914FFBE2D_9C211ADB1C12E64B_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=COC(=N3)OCC)=O | 6669905C8D007400_B017FE6BDA981CAC_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC(OC)CN3C4=C(C=CC=C4)[N](=O)=O)=O | 9923082CA8E04A7E_D3BA0AEE6C3924F7_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CCC)[N](N=C3)C4=CC(=CC=C4)F)=O | 046EF74F76702720_1996EA0856FD5806_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)C=C | 00A6ACC1C0523E15_5ED8D11DE926E72D_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CN=C3[N](N=CC3=C4OC)C)=O | 06A7638068100CCE_069F278C17741C33_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC=CC(=C3)[S](CC)(=O)=O)=O | E9C3B9C748EAE31F_CBAE22C51EB59B9B_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCC(C3=CC=C(OCC)C=C3)=O)=O | 39392B94415F4D3D_BE420B315B057EB0_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCC(C3=CC=C(C)C=C3)=O)=O | FB452C72F35391DE_F0B0681CF09B0476_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)SC4CC4 | 275B7CB0CC33EE8A_83F36D7B997A7035_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CN=C3)C#N | 1EC94F912F5C5DD1_101CD7AC90BC9CEB_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[NH]C(=N3)C4=CC(=CC=C4)[N](=O)=O | 7859992D67F2DFFC_2F0A7F61B6979240_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCC3=CSC=C3 | 0B60E65FE3A9F19E_29885DD3993493F1_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(O3)C4=CC=CS4 | C7AB24F2FF879819_2ABC7F384F15DF06_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3CC(CC)OCC3)=O | F92A1D11D1EAF75F_BA4CD71E826B849F_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCC3=CC=CS3 | 0871BD39EBEEBC6F_6A17BDDFC5350BE7_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N=CC(=C3)C)F)=O | B55EADBE7404A981_92B9604059EA5E28_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=NC=C3OCOC3=C4 | 26364A3DBEB71651_FAC49A88BD0F10CB_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C#CCN(C)C)=O | FBC6D4D6D24AF3D0_A13A5D0960251E1B_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(C(OC)OC)O3)=O | 523E8D48EFEC7A34_1405160967FE7473_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC=CC(=C3)SCC)=O | EA95D369062C8156_DA6208BE30C891AB_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(OC)C=C3)[N]4C=NN=N4)=O | 34794DD2EDD6BD58_82214CECFC242C59_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3(CCC3)SC4=CC=CC=C4 | 159F8B90EE36CD95_30B5E6BD497BA065_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CCC)[N](N=C3)C4=CC=C(C=C4)F)=O | AB250978A55126AE_EAF28C605C19A51E_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC=CC(=C3)C(N)=O)=O | EA9DA745FABFAD63_2D40AE946C966E66_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCOC3=CC=C(CC)C=C3)=O | FB12A6C939871710_BCD2670C11682D54_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C[N](CC3(C)COC3)N=N4)=O | 4CEF693C3C43FA92_36F8C1FA2917FE01_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(OC)C=C3OCOC3=C4)=O | FF77BF1982B93318_0A56B4285FA18088_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=COC(=N3)CC4CC4 | 8F6DD13A94A38DD7_B34F9C7ECC73B81A_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(=C)C3=CC=CC=C3 | 60DF73CF1AD61402_07B51B0C981364EC_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C(=C3)C)C4=NC=CC=C4)=O | FF12406F54B030F9_54F78584A1A150EF_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC34CC(C)OCC4)=O | DB4C758176A9E123_AFC4F87EA9880612_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)[S](=O)(=O)N)=O | EBBFC303882BBA86_04DD3797783A0B35_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(SC)C(C)(C)C)=O | 608D7522638799BD_6D2AD608E3DC59AF_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([S](N)(=O)=O)SC=N3)=O | 6F0E1C92689E80C2_6699FF02A14D3929_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CN(OCC3=CC=CC=C3)C(=O)C4 | B61E6D5CED295AB3_F94B56951C70997C_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(C3=C(C)C=CS3)S4)=O | 323579AF4F186047_009CD849541C437E_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC)(C)CC)=O | 1D14444B7E43C757_D6DD0D68B74A23FE_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([N](CC)C=C3C4=CC=CC=C4)C)=O | 9782EEEEB57093B0_3DA604B6E4115BCA_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([N](N=C3C)C)N)=O | 8BB4D9448CCC50ED_BC2FB6F580B47A95_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C(S3)N)=O | E3786364AE6B3EB0_9DFDE83F14C0CEA1_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C(C)C=C)C)=O | 35FE0BDD5DC96D7B_36EE56ACBF268C46_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC4=C(C=C3)[NH]N=N4 | 968CCF48BDC63B62_A4AABD90FB81D020_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)N=C5[N]4CCC5 | E10B8CC81CFA3FD1_D874179EF8B7B30C_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(O3)C4=CC=CC=C4 | B1571A541D7D0112_5B698A4413EDD3CA_6038_UN | 27 |
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