smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
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CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCNC4=NC5=C([N]4CC)C=CC=C5 | D3272AF0507BAA3E_0BBBA9F08137DEB8_6031_UN | 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC[N]4C5=C(N=C4C)C=CC=C5 | 2B20C0056854EAD4_15DE6BA444EF46A5_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CNC(=NO4)C5=NC=CC=N5 | 2378CF55D6205F8A_A71E81B275E4DDD2_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCN5C(=O)NC4(CCCCC4)C5=O | 7FDE616D64070546_A74F662A46E530A0_6031_UN | 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4C(N(C)C(C4)=O)C5=CC=CS5 | D7C15D6B58BD6750_47645936317685DD_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5=C(C=C4OCOC4=C5)Br | 03556CA59FF2C164_2A2F666AA37E105B_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCNCC4CC4 | 260ADD67B13A407F_D2AF8A3B90ED014B_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCNC(OC)=O | 27E4DFB3335D30E1_BB80E131799F067F_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C)C=C(C=C4)Br | 072D90D48FED543A_2452EFF4D20E3195_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC(=NO4)C5=CC=CC=C5 | C8E514D6611D0519_08AFC5319D9E119C_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5CCCN(C(C4=CC=C(C)O4)=O)C5 | 783169DA217973AD_4329613B3A503795_6031_UN | 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=C(C=C4)OC5=CN=CC=C5 | 472CFF4B28CCDA13_5457DCB1B229B253_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC=C(O4)C5=CC=C(C=C5)F | 6E771FE20CB7C5D0_1ECC23D46A74CFB5_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC=C(O4)C5=CC(=CC=C5)Cl | CE7E66AFDBCA67DD_5E0BEB2317BD8850_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5CSC4=C(C=CC=C4)O5 | 9ABAFA6961A3597A_F6903A1804F1605A_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC(C(C)C)N | E262481E0B19DBB5_6CF85560EBF9A10A_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN[S](=O)(=O)N4CCNCC4 | FE01E08DE2139888_319BEE5BF66469DB_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCCNC4CC4 | A2021E4724C8FA73_56A5541668319390_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCNCC4=C(C=C(OC)C=C4)OC | 8601391159B5DE07_5DD8B39CDF406DA7_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=O)OC5=C4C=CC(=C5)OC | C6C69C858A87245A_FA0B5AFA58A7FE63_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5CCCN(C(C4=CC=CC(=C4)N)=O)C5 | 982BFCD317C9B985_40180E39F2BCA07A_6031_UN | 35 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CN=C(S4)C5=CC=CC=C5 | D282513D1F1C2262_F3191A7DB963E509_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCN5N=C4C=CC=CN4C5=O | 0CD0062F8FB4706E_4C415870F23AE4BB_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=C(C(OC)=O)NN(C4=O)C5=CC=C(C=C5)C#N | A51F8811C8574D4F_798F2E18FEDDF063_6031_UN | 39 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCSC4 | F2354CD6181E12FB_AE29282B32555194_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CN=C(C=C4)N5CCOCC5 | BBCF7E4B2A17D16C_A04AA6D53FEED1E9_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C)OC(=C4)C | 81005919D15D03E5_ADB384B79097F544_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4CCCN(C)C4 | 67BD1F9E02914DE7_83EBBBEABEC2E664_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(C)CCCCC4 | 146FA49FD6C9C65E_DB0031DDFF7BA279_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCNC4 | 29AE24EDB187CC7C_1094DFA1DA7A8F71_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=CC(=N4)OCC | A28A232E4E69C21C_14AA527B7F02A465_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5=NC4=C(C=C(C=C4)F)O5 | 664DB0C29C39E0CA_6CAD827758B3B4DB_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC(C(C)C)=O | A64A16C280410ADF_15453F451E35105F_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C=C(C=C4)B(O)O)Cl | CE66F8499FC777D4_D834E687CE6B542C_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOCC#C | D08D436E251C5690_68D09F92BF0D0C6B_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC4=C(C)OC=CC4=O | 80F80F6B41095153_FE3E14DCE941222E_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOC4=CC(=CN=C4)Br | 62729EFDB4E1FABB_48E91F1EB78B0DEB_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C)C=CN=C4 | BB53DE82512D14F9_4EAA59103B0444C4_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOCCOCCOC | 82766BBEA2A519C4_7374E58EB07C8CC9_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C[N](N=C4C5=CC=C(OCC(C)C)C=C5)C6=CC=CC=C6 | 5B7DD37F0A342A14_48B73C686EAF36D5_6031_UN | 42 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5CCN(C4=C(N)C=CC=C4)CC5 | 2C11B7EBFDFB59F0_1B14A624E24319BA_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=CC(=N4)C(C)C | C8579E764F04B60B_CCC2B4B3E51B8A82_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCOC4CCNCC4 | FCF69F727E8B0C25_28BD88132FD149FC_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC(OC)C | 0E69ED9DB14213E4_9A93AB79F0FD1F1F_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5=NC4=C(C=CC(=C4)N)O5 | 2F7BC3D6AA996C86_08D5CD1763445550_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4C(N)CCCCC4 | 5A551BFE6B3092ED_6B5033DECD402463_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NOC(=N4)C5=CC=C(C=C5)Cl | 18EF00621031ED62_2C14720FE8B7EC5E_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4CC(CC(C)C4)C | E9E5A78350225053_491AA83DD6E43B4F_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCN(C)CC4=CC=CC=C4 | 6D2EE0DE420C21B6_C3395466C33C368A_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCNC4=CC=C(C=C4)Br | 1FF7F04239A51A41_4007038575BAF283_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CN)COC4 | 8A9548597950D759_E4B58DBFBF5EEEC7_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCN(C(C)=O)C4 | B748261099DBDA22_04AF52D8407DFDDA_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=CC=N[N]4C | 5EA858E57878AA17_C09F57BE72F9A710_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCC#CC | 3F85BAF31F9EE371_BA64AC0E97BB8424_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H]4CC[C@H](N)CC4 | A971BC04EEB024A6_B1C753F9A5DF747A_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4(CN)CCC4 | AF0736A0D8E387A1_E6B11519961D7533_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=CC=C4)[N]5C=CC=N5 | 99B89382BC5A3060_F7F70CA5B9428DF8_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CN=C(N)C=N4 | 5B379F05D4E58683_5EDBC6C79C5BCB47_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(C)CCCO4 | 6F25F542019238D2_53E18B9407963305_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCCCS4 | 6697B46D38E3397F_554B71FC3423FE6A_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CC45CCOCC5 | 3C43D591DE85DFE5_12A0BD6675F903E5_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCCC4=CC(=CC=C4)Br | EA8208A77E3999C9_ED2B7149F39176B5_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5CCC4=NN=C(C)[N]4C5 | FAE4C846F6C56CCF_C7EE4C6902091D93_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4CNCCC4 | 765DDFAF7873799F_98AC9BAD645EB879_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)(C)C4OCC(C)(C)CO4 | BD58E977DABFD368_796C4E2178689753_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CCSC)N | 0B15AF5E7573F5FD_AA26F99BF244105B_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN4CC(OC(C)C4)C | C38412B7DF5483E3_9D6FAF7BF8BE3D3C_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H]4CCCN4 | CEC0CB0BD7DEF347_CA6B2E7FD3EC6712_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=NC=C[N]4C | 119796F8FFC2D3AC_F698978070BD5E45_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC[S](C)(=O)=O | 4C76172582CD1785_9FD4452DE8D66F75_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4OCC(C)NC4 | F69B058D57F1CF68_00FAAC184388EDBE_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN(C(CCCC)=O)CC | FC6E1CF89B3A1ADA_9AF41B75FD1A80D4_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5CCN(C4=C(N)C=C(C=C4)Cl)CC5 | 837F8D14CB3854AF_1022091B8FF24608_6031_UN | 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=CC5=C(C=C4)OCCO5 | 8A6F6E7746C95D89_8652CDB2AADD9CA0_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=CC(=C(C=C4)F)F | 16A03E1578BF65B6_001E94EB84C9D6AF_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCC4=C[NH]C5=C4C=CC=C5 | 03867498011230F2_9170CAF35BA33DE8_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=N[N]4C)C | 914D3304C88232BC_FD1F313877401335_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC(=C([NH]4)C)C | A793371B15577EC5_707C07C7FE44A08C_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCNCC4=CC=CC=C4 | 442411C0F401530E_A4D02ED27ABA0F91_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCC[S](C)(=O)=O | E9A80EFA6F5EDB92_6C9D532DF9F495F6_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NN=C[N]4C | C5032B51BEA5A191_5102A05DC0BC38DC_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(N)N=CN=C4 | 028E087D25D1BFAD_A13CF5DC6DC5FD1D_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCCC[S]4(=O)=O | 0E091853C845DB91_8B9879B7F7953AD3_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NN=C([N]4CCC)S | 6DBD101884C464DE_DD4FA61DB8CEF5C1_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C[N](N=N4)C5=C(C=CC=C5)Cl | 73E9DCF7C6F95D9F_65D72E551878F849_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=N[NH]C(=C4)C5=CC=CC=C5 | F3EBB74990BD96C2_DD358178AFE27E22_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NN=C[N]4CCC | 07F245B076ADC65C_2C950B1DBBC2FCE5_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(OC)C | 94496DAB45BF2F64_4DDBEDA20C3EF0C2_6031_UN | 24 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC6(CN5C(=O)C4=C(C=CC=C4)C5=O)CCCC6 | 2087D5154A562E6F_730F63D302215FF2_6031_UN | 37 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOCCCCCC | 7781CD66A3CE0AC6_921121162A1BA779_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCNCC4=CN=CC=C4 | 6498095BC0839151_6C00A78B4E3366A6_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=CC(=N4)C | E90DF6EC1775085A_6E1EB4B653B92683_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CC(CC)N)C | A76CBB148945FD9B_60109059E0298668_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5=CC4=C(C)C=CC=C4[NH]5 | 559B33BC0678551D_E68218849AAF70D8_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(N)CCNCC4 | 3A4A26F645501605_26A299B5CCE43C19_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCSCC4=CC(=NC=C4)N | E8023B672AA42A0B_43331162C86016FE_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=CC5=NC=C[N]45 | A934097DD39D5E4C_21AF6495115E45EA_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)C#N | 8AFD4538F0E5A3BA_AF6402EA5F753482_6031_UN | 24 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCN(C)C4 | 191854A98831FB87_B3D5EF4AF3D0D4AA_6031_UN | 26 |
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