smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NN=C(OCCOCCOCCOC)C=C4 | F965C93856B228F5_405DDFAC7A89F8A8_6031_UN | 37 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CC(F)F)CCC4 | C0D68CBA5E88D233_ADA87F627ED07B28_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4NCC5(C4)CCOCC5 | 45F76DE9C0962252_63F1EB55B727C341_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(N)CC4=CC=CS4 | 7E5DDFBE1BB0BBF2_210BFD8DB41ED274_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CN=C5SC=C[N]45 | 8C5CE097836CD627_7FAF1465D3F4593A_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(N)C=C(C=C4)F | D6B32D210A08BF39_CA5EF1BE52F3AEBE_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H](N)C4=N[NH]C=N4 | 4B842B93BAEA9709_B0EF9B0AA3D6BE63_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CN)CC5CCC4CC5 | 6B9C2AD737E83BD1_05371B1B0BA42499_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[N]4N=CC=C4[N](=O)=O | 8EC92D4543AF7D6B_4433103750540DF9_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CC(C)(C)C4)C | 1509ED96375901F5_5D560C6AFD3E6249_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H](C)N=[N]#N | 08E4CBF6FAB1B68B_15D0F4255F5BA5FC_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CN(C(OC)=O)CCC4 | 65D4BD27113C8668_699B256116D0550A_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(C(OC)=O)CCCO4 | 78B7E5A919EEF04E_1CA1C714A85BF5DF_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCNCC4=CC(=CN=C4)Br | 502289707ECA1FE6_D494A00B48B3F79C_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(C)C[S](=O)(=O)C4 | 48591E80F270E818_127009C96EA8D90C_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN4C[C@H](C)O[C@@H](C4)C | 997344C386A71957_8FE0B03080032770_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(C)CCN4CC5=CC=CC=C5 | 79D53F0B5DABD7FC_764431A53445BCB8_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[N]4N=CC(=C4Cl)C#N | 5BB775DC19FDFE7D_9BCBE3D377BFE2E1_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=C(C=C4)C5=CSC=C5 | 1D88DCBE4BB6D0B2_6DC14F739F8BB06C_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CN=C([N]4C)Br | C3CC6DA61DADABF8_B8F3ADDF1AC79F6D_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)C(F)(F)F | C10F6A153BCAAEE8_20BEAC0F40933C23_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H]4[C@@H](CNC4)C5=CSC=C5 | 54AFB469065644FC_AFBDB9F78C06E5BA_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H](COC)OC | 32AB9E2E04E59A94_DC06217D2ABF5F9C_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC(=C[N]4C)C | 56787A3F8701F8D9_3FDACF163208CD9E_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4C(CCNCC4)N | 02FAA9AEC150C379_58CF05B3D7423455_6031_DP | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CC4)[N]5C=C(Br)C=N5 | B42C6C7338854031_3E051ED3EE4B4367_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN4CC(C)(C)OCC4 | BDB93EE1C872546B_487A2690AE6AB5C5_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H]4C[C@@H]4C(F)(F)F | 7BC589C7BFBF2CBF_DE6AB93331B6964B_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CNCCC4 | 4A393F030DC2EF42_FAA783461D5EB619_6031_DP | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=CC=C([S](C)(=O)=O)C=C4 | 4FDF1017B123815B_1115EBA96DAFFF1C_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H]4C[C@@H](OC)CN4 | 0019ADAA4D728BCC_BD29DB559635E5F9_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[C@H]4CCCC[C@H]4N | 625BC3E00E36D718_236B6CEE7A900ACB_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)C4CCCCO4 | 6B3DD7E481315AE8_94EE936EE45E3B8D_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4NCCNC4 | 4C9A6C86DA678E6F_59139E2CF6525164_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC45CCC(CC4)(C#C)CC5 | A3C8EE4FFF9EB709_46109823DBE16DDD_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)(C)CCC#N | CEABAE4F9A4C7DF3_580ED52CA6F64476_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5=NC4=C(C(=CC=C4)Cl)[NH]5 | 8A9DF04B692AB9C2_0EFF4C95DDBEABBA_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCN4C | 79D7A26EF4F829CE_21E5A8431B9D4017_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=CC5=NC=N[N]45 | 956FA8E56A644971_6B049648E353F675_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)C4CC4 | 273008E34DA5FBC8_BA1CF126A3E670A6_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[N]4N=CC=C4N | BD5BC34370399B8A_22F9949D078340A3_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCNCCN | 7D55BF51FD13F5C9_9996E11457F73D6B_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN4C=C(C#N)C(=O)NC4=O | 50AB553596D06F81_236C982C32F238EF_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=CO4)C | 237399F4EAA1643F_CBE62FBDDA574D21_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4CC(N)C4 | 466A8D4C2BBFF904_979A5E3DC7253518_6031_DP | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5=C[N]([C@@H]4COC[C@H]4OC)N=N5 | 6CDD01EFBE7318F3_6F45340392562224_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCN5C=NC4=C(C=CC=C4)C5=O | 6FE9D79ED82D3108_A8AD6210806DC6FC_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=C(C=C4)C#CC(F)F | DD7E0C07E3303D23_C4D82994F12EB279_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC4=COC=C(Br)C4=O | 7BF624EB8ABEB6FD_AC34E9ACFC6AF653_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H]4COCCN4 | F0EF7821698FCBAF_F14F9D0B0AFE245B_6031_DP | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)(N)CCF | 79D9110A5D4CEA82_D71CEBA61886388E_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H]4CCC5=NC=N[N]45 | 956F187AA5C4E472_254CE083CD4F5330_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NN=C(CN)[NH]4 | 91953BEC27ABEFB8_23C71907C9A53247_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(CCC)[N](N=N4)CC | 1668B1F0BFA2402A_C04DDC6DE4738DF8_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN4CCC=N4 | A48F9830C7A6B15D_06850FD5F90DD7A3_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=CN=C(N)S4 | B9429045DB52069D_6B22FDDE905378B1_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CN)COCCN4 | 5E1FD034E77DE002_7C87EC40F00CBB22_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CC(CN4)(F)F | 6AFE31A11A4F98A3_C38C7BAB11C866FA_6031_DP | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC(=CS4)CC(OC)=O | 7421C25FEE650D2D_32ED63184101DEB2_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CC4=C(C)C=CC=C4)CN | 32B1A694B3DA9087_BDEC756FD5FE4FB1_6031_DP | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CN=C[N]4CC(F)(F)F | 3E70AE499FB345DA_5BF907E47E596F1E_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC#CC(C)(C)C | A6D702629583048C_1F4E24867981CDA4_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5(CC4=CC=C(C=C4)F)CCNC5 | 1511F4B4CB92A420_B81BB499E1324D37_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4COCCNC4 | 744ACF0336724CA2_AAB4C1FD8DC81010_6031_DP | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)(C)CCOCC4=CC=CC=C4 | A5105F9A34AF3EC4_105D020E8AD8C934_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NN=C(N)O4 | 659ADF9C310CFBFB_9143372DB0779143_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CN)CC4=CC=NC=C4 | 42A9B8F232E97192_0ECDCE07FC9F899B_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=CC=C4)NC6CC5=C(C=CC=C5)C6 | C86E2735DBD5CCF9_9B9225BF5BD59978_6031_UN | 36 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=C(C=C4)F | 236E21EBCAE9532C_A5BFDBF2DF78E236_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCC4=CN=CC(=C4)C | 5EF1B020E9DD906D_C2011BAADEAFF83C_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(N)CN4CCOCC4 | 246D7EA355C57B0C_7F866E938C758185_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H](COC)N | C7131E89B975C23E_06AE364C1BC2BF9D_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C)CC(CC4)(C)C | 4982F166286AAA6B_087E83962E4C966B_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4ON=C(C(OCC)=O)C4 | 6135722854CF596F_223E094093A4C410_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCC(C)(F)F | 329B4612F4CE8BBF_D9C3C7FA2AE3F147_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@]4(CCC[C@@H](N(C)C)C4)N | 2C933F512D7BD2B8_2DB635A3A2D4263B_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=C(SC)C=C4)Cl | B58BD871233F43F7_54618025FB0C569B_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN(CC)CCN | AA9BF2C5B594E87C_27DAB608D48B8DAF_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCC(N)=N | E2AFE9D1923B0511_594E7B7ABA6D472C_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(NC)CCOCC4 | 874CA150FFBD9D77_ABE26F71CF0F8A22_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN(C)CCC4CCCCN4 | 11532DE848716504_B6A52614F3F0B682_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5=C4NCCC4=CC=C5 | 89DD451319758775_B314C101565724B4_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCN(CC4)C5CNCCC5 | 1E4769933B2C3D57_199381D701A2C120_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=COC(=N4)N | 094251ACB02342C6_B756C95C4FC938BA_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C=CC=C4F)Cl | 071420EEA0AB4C60_C1CFD0EB243FCC33_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)(C)NC4CC4 | AC1CCF2FF8CDFC95_D4F5872A4A1E8CF3_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(N)CC4=CC=NC=C4 | 39D44FA11989E505_3B852AF97BB5F045_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(N)C=C(C(=C4)Cl)Cl | 0BE87E859460AE46_3C3AD789C0980922_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4C(CCNC4)(F)F | 3DD68F09298D5E77_CB5AAB10875A138D_6031_DP | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CSC(=N4)F | 669202B88C78A3D1_9B24F5F2CEA39505_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(N)N=CC(=C4)Br | 6270C1218A958379_9C27C1F3C49F2320_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCNC4CCCC4C | C40E1B8EAE59CAE7_3E821D87163C9260_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CN=C(S4)C(F)(F)F | A958316D76DDF2DE_2BFACC59B2E1AEC1_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C(C)C)NC(C)C4=C(C=CC=C4)F | C8449EDE0D223CFE_3410AFD4361BC087_6031_UN | 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC45CCC(CC4)C5 | B2CF5A0171BF3D84_EFC9CD54B9DAEEF2_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=CC=C4)C5=NC=CC=C5 | 5D9B0ED31092950D_9AE560853DE28DA1_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=COC(=N4)OCC | E13A148E18D4BA15_6C6FDD1A72C3AF34_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCC(O4)C5=CC=CC=C5 | 83B3F8C9D9C632E9_470011756A6C3C35_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCNC | 1653B4BA9BFE97F0_7090A92311414ABE_6031_UN | 24 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(=CC4=C(COC)C=CC=C4)C | B8615CDA190CF075_77BB36DAA05CB5B8_6031_UN | 32 |
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