smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
COC(=O)N1CCCC(C1)C(=O)OCC2=CN=C(CC)S2 | 0FCB1DBB89A5D8AE_E23BE1BB775D890E_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=CC=C2)OC3=CN=CC=C3 | 9CE6AFD9BFDFAB77_E02472D280BFB6BF_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC2(NC)CCC(CC2)C3=CC=CC=C3 | 65AF487D2E4FDF7B_9CD97939D22B4ACC_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCC2C(N(C)C(CC2)=O)C3=CC=C(C=C3)C(F)(F)F | 1F304F2500BC77B7_8E2CEF8CFCB00BBA_6031_UN | 32 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)Cl | 748668F8A0355F18_883D99DD85FC90B4_6031_UN | 17 |
COC(=O)N1CCCC(C1)C(=O)OCCC(C)(C)N | D5AC0D0A5BCE6AC3_16E1A6B32A8F6FE3_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCCCCN | D9A495042786A06A_D8CA464FAB75A360_6031_UN | 18 |
COC(=O)N1CCCC(C1)C(=O)OCCCCN2C(=O)CSC2=O | A43E49C96E026B47_CB20590D7D7EDFFA_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC[N]2N=C(N)C(=C2)C#N | 7ECC6F4F15812758_FDEC4CEFAB1D059B_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OC[C@H](C(C)(C)C)N | F8B1522795B3B4A7_04A7C0FDCFE3A0E5_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C)OC=C2 | 8468E00BEC30BD5E_3E4EE6D8F8ECC6A0_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC3CC2=C(C=CC(=C2)F)O3 | 9D640EAACCB92FFD_C767B89352895D6A_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=NC(=N2)C)C | B92AECE02D0F6B78_0403D38A887B517C_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCC(C)CN | ABEBBCE04F8119DF_51CC182DA557FA82_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCCC(C)(C)C | 5776B8B0213A87DE_0CBAFE475FA31F50_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC(=NO2)C3=CC(=CC=C3)Cl | BD281B71ABC7D985_389668038D1F025E_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC(NC)CC2=CC=CC=C2 | 5F634DC8AE566E04_7EC422FD8EC079FC_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCC(CSC)N | A98D40F5461A6C02_BB20D3891ECFB1D5_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCC(CN)C2=CC=CC=C2 | 5B874A329901AEFD_33E5A16122390BE9_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NN=C3C=CC(=N[N]23)Cl | 3B91E198B78550FA_15D676EB7118E8D2_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCCF | 40A5E349029CF32D_9884F65F32DA9F09_6031_UN | 17 |
COC(=O)N1CCCC(C1)C(=O)OCC[S](=O)(=O)Cl | CEB7CB1142D4726B_97CBDB99FBE36102_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC(CN)CC2=C(C=CC=C2)F | D129087BD4348498_E026926BDA0BB2D5_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC(CN)CC2=CC(=CC=C2)F | 24DF1274A22B524B_13D0C71173F72463_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=CC(=N2)OC(C)C3=CC=CC=C3)Cl | B0D0C17843C77379_0434D44EF3D960D3_6031_UN | 30 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NN=C3[N]2CCNC3 | BFF537EFF1D38605_A57D013A79A3F054_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC3=C(C=C2)OCC3 | 50CB3463F4A769E0_F52693043AFCFB8B_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2COCCO2 | B8D243A6669A8119_F17C653E626087A6_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=C[N](C)N=C2 | 4293967683839DA9_5A64F1BBAE1E702D_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=CC=C2)Br | 4EB36D68BCB44060_0D357B427248EC1B_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCC3=C[N](CC2=CC=CC=C2)N=N3 | 7620478CFFFCB9BC_CE02AD8CE3E86B5F_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC(C2=CC=C(C)S2)N | BF98E9B8701FF91C_AEA5AAE87ADC3138_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=CN=CC=C2 | A5A0D67155A1F990_D76D8FF804781155_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=CC(=C2)Cl)OC(F)F | E6C6741DC9F465E4_CBDD1B5F33A935F6_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCC(C)=O | B62F588ECCCD6C34_CC7DAAAAF558C5AD_6031_UN | 18 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(OCCCCCC)C=C2 | 8E2F3D4E68BD972F_11D6FA161212C46C_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCCCCCOC | A7FFE182AB702EA3_E33AF639E99833A3_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=CC(=C2)C)OCC3CCOC3 | 09D66E57458CA534_F06D0744FE5FDFE1_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCCNC(NCC)=O | 48E22B4025C8F15C_D7BF5A9603B947C5_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCN[C@@H](C)C2=CC=CC=C2 | 956DD946ECD1E3A5_37F8A85E885BD1ED_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=CC=C2)OCC#C | 7CFD1E8796922103_2D192608E7109BA3_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCC2CCNCC2 | 6F34CBE3A7876935_970261B8932AC18F_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)(C)NC2=NC=C(C=C2)Br | A796A95EA52E4E54_64CFD6667F391A30_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCCC2=CC=C(C=C2)F | 67DD6962F08A5161_46A30E811D6F6278_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCN2CCN(CC2)C(=O)C3CCC3 | 1A34BA7D138BAB1A_9E273A5F3602A668_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CC#N)CC2 | 11D96FF146F1449E_22AD8201902F6D20_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CSC(=C2)Br | 1960E098FD587BC3_A04F9A876723ADA6_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCCCCBr | 7F4A2CD913386747_860B74AE79EFCD62_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCCC[N]2N=C(N)C=C2 | 303021E5D1105174_C51F78E9B9947A0E_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC[N]2N=CC=C2C3CCNCC3 | AAFFE2C77D72130D_93004062B5536725_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=C(C=CC=C2)[N](=O)=O | CFA9DE868D27D8C9_B9B6F4CEDDF0B1FA_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2(N)CCCC2 | E7F02D68C0E340AC_1F7C0E5F74EED69D_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC(CC)(N)CC | 395C42FB8B8D8627_E58CFC868B7D7DAC_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCCC2=C(C=CC=C2F)Cl | 730E102B8DDBC351_AB63ACF9CD310A13_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCCNC2=C(N)C=CC=C2 | CDC45D8413945F09_11E7436ABE37504B_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC=CC(=C2)OC | 9623F711A44F6011_76A5E087493A5837_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC(N)CC2=CC=CC=C2 | AF9553C286EDF791_321A8C08B66B266A_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)[N]2C(=NC3=C2C=CC(=C3)N)C | 45F61AAC5EF88B7A_9F9BB8B095D69FDF_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCCOCC2CCCC2 | 9E197E0575F2A226_A08647978C550695_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCOC2=C(OC)C=C(C=C2)C(C)N | 25457E5D58518AC9_65F9A6BE1387524D_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCCNCCN2CCOCC2 | 94C505916E9D010B_05CEF462C35811A7_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(OCC)C=CC(=C2)N | 9C4F583BD5E0B0B4_35CC7DE86BA50AFA_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC(CC2=CC(=C(OC)C=C2)Br)CN | CD524CAD6CDE731E_F6187F39675B10F9_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCCCC2=CN=C[N]2C | 119EDDAE0F08BCAA_EAD0DE45AEDF807A_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCC2CC(F)(F)C2 | 0B746DF5BC83EB55_CB7423DE7D192D78_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCCC2=N[N](C)N=C2 | B95037668224DC7F_8836EFD5E72B6F93_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=CC(=C2OCC3=NOC(=C3)C)OCC | E2448050F64FE0C5_D899887580D36E95_6031_UN | 31 |
COC(=O)N1CCCC(C1)C(=O)OCC(CC2=CC(=C(C)C=C2)C)N | 5181E846DC3C945D_859CE56B3F79D59D_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(Cl)S2 | 6468A4E2FA69CFB7_774D281449F1AA84_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=NC3=C2C=CC=C3)C | E87481385BA01083_A4E6342FA88A6AAE_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(N(C)C)C=CC=C2 | BA63AE85EB0D5E3A_A58DF0FB9D0DD18A_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2(OC(C)C)CCOC2 | 625758CA0AABD738_9A168EC84DD92002_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC(OC)CC2=CC=CC=C2 | 56B94C8C72FD8F46_B581DE47366E18C3_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCC(C)Cl | DB50781654AC318D_F5FFF0547A4A9EEC_6031_UN | 18 |
COC(=O)N1CCCC(C1)C(=O)OCC3=NC2=C(C=CC(=C2)C(F)(F)F)S3 | 87C411BEA7D5A8E5_4FD7891196FEC4DE_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(SC(=C2)Cl)Cl | 6C55ECF6B417E1F8_21A56D5819898FCD_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC(NC)(C)C | DC67B5E75A384674_08F556672B018FC9_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC3=CC=C(OCC2=NC=C[N]2C)C=C3 | DD5E5ADE9CE35A29_FA15E663C7206139_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCCCC2=C[NH]N=C2 | 399674A76A419679_6C522E2FD8632964_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCCN2CCCCC2 | B5C8DC56641B9952_F3F0DFFF53BBC308_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC(C(OCC)=O)CC(C)(C)C | 558A3501E1705143_28FA47EE278AB4D0_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC(CC)(C)OC | BD8C186E5F784675_1713757D85166A76_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=CC=C(C=C2)Cl | 7A4A1322B0D067F3_32ACDC267961A7B8_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C)C(=CC=N2)N | 2B4C0D8B3E2296ED_5CCED1DB47C42054_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC(CC2=CC(=C(OC)C=C2)Br)C#N | D290A0DF9ACAC414_286685DE69FAA967_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC4([N]2C3=C(N=C2C)C=C(C=C3)N)CCC4 | 89FD377BCEB77528_47CB4F12BF952470_6031_UN | 29 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=C[NH]N=C2C(F)(F)F | 53CFFF0F24388132_FC8EAE92F8B4A0E9_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC3=CC2=C(C=C(OC)C=C2)C=C3 | E3F9359FB9D6C986_B00A8B9FEADE7DE9_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC3CCN(C2=CC=C(CN)C=C2)CC3 | 6C9503A7E0199DE5_2A22FBFEBFD5387F_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCC3=NC2=C(C=CC=C2)[N]3CC4=C(C=CC=C4)Cl | C421083FE111FD1D_1CD3EC34C732A867_6031_UN | 31 |
COC(=O)N1CCCC(C1)C(=O)OCC2=N[N](C=C2)C3CCCC3 | BF52707A8B91858D_E5970FA53A54D97B_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCN2CCCCC2CN | 8BD247E65DC01074_727B6942C8CF841F_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC(CN)CC2=C(C=CC(=C2)Br)F | 61CEC954F731474F_B1F00553582A08A6_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC(CC2=CC(=C(C)C=C2)Br)CN | 4B72BC71DF5C6A82_987D58818B8D6EC9_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NN=C([N]2CC)CCC3=CC=CC=C3 | 84BE49BF05292055_46B254223ECAD556_6031_UN | 29 |
COC(=O)N1CCCC(C1)C(=O)OCC(CN)CC2=C(C=CC(=C2)Br)F | 61CEC954F731474F_04D2A4D51F30C1D2_6031_DP | 26 |
COC(=O)N1CCCC(C1)C(=O)OCCC(C)C2=CSC=C2 | F9B117DB3170DED9_06E38B7820F40895_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2(COC)CCNC2 | 0E55B21CE5A106EA_2554134D7C272CEA_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)(N)C2=CC(=CC(=C2)Cl)Cl | 4EFD3AFCC589416E_2882B020280A1E6D_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=C(C)C=C2F)F | ADDC1282CA2A53E7_15BD2FBC5CA26261_6031_UN | 23 |
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