smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
COC(=O)N1CCCC(C1)C(=O)OCC2=NN=C([N]2CCC)S | 714C7D07A88F7716_50C9A50BA95D495F_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C[N](N=N2)C3=C(C=CC=C3)Cl | F78B602C8CD810D1_E8512D4309EB44D7_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2=N[NH]C(=C2)C3=CC=CC=C3 | CD795529F6BCD84D_50B3826EBE71C2BC_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NN=C[N]2CCC | C5AB2498241E8D8D_A113080BAA51407B_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC(OC)C | 2D20EB2D3B9B0189_C05DEEB41DAD4C5C_6031_UN | 18 |
COC(=O)N1CCCC(C1)C(=O)OCC4(CN3C(=O)C2=C(C=CC=C2)C3=O)CCCC4 | D691803EEE7EBB43_FE8960C513B2E36C_6031_UN | 31 |
COC(=O)N1CCCC(C1)C(=O)OCCOCCCCCC | A89731505A351422_1F9722003B881BE7_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCCNCC2=CN=CC=C2 | 2E7E074B395D7BA6_E186A49D5FA0DA38_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=CC(=N2)C | 3411972C46E76661_E398B7A0422A9A1D_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC(CC(CC)N)C | 7E59CCB4D175AF2B_ED96934FF1BA3AF6_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC3=CC2=C(C)C=CC=C2[NH]3 | A9CFB7A5B17F74C4_6B041B928B3CCC46_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2(N)CCNCC2 | 98CD69EE5A8BAA50_AB249AA3DD778087_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCSCC2=CC(=NC=C2)N | FC991AADCDF3D0E2_CEB51274D9F3AA60_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=CC3=NC=C[N]23 | F219A8087CEFE983_AC29678300CDF974_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)C#N | 38CF9A5AE5C5DC1E_22E201FC4EE6881C_6031_UN | 18 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCN(C)C2 | B5F939C0EBE0E048_3E53EC5CE2436834_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCCNCC2=CC(=CC=C2)Cl | AC1EE8B312D902E3_CB2D7257260ACF3D_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)(C)CN | 02C4634E2DF90C5D_C04FD68585279B41_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC(CC(C)(C)C)N | 8C0C3C825133C77C_F4A8560FDFB6BB06_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CCC2)NCC3=CC=CC=C3 | 80251B93CBF32BE9_FC6E01F946F9B783_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=C([N](N=C2C)C)C | 8EA6C6B43886747B_ED870A3F44284AED_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)(C)C(CN)C2=CC=CC=C2 | D12996793485DD2A_4F80C5D592D5334B_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCCCN2CC | 485853E9716EFFB8_9E916F72DA3BCC8B_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC[N]2N=C(C)C(=C2N)C | 46711DDCF379E0B1_7CD5E32DBEF3A56E_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=C(C=C2)F)OC | EE78A6F52E047D13_617087CB9D7B4DEF_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C(=CC=C2)F)I | ED2910953F7D380D_3E4993F11CA369F5_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC(N)(C)C | 7F2772D7CD20044C_48B5D6FC46F9A6D2_6031_DP | 18 |
COC(=O)N1CCCC(C1)C(=O)OCCCNC2=C(N)N(C(NC2=O)=O)CC3=CC=CC=C3 | 914464820C1210FF_65D09C18510BED01_6031_UN | 33 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C[N](N=C2C3=CC=C(OC)C=C3)C4=CC=CC=C4 | DB10F1E8BC7AC035_FD41C16FC7508146_6031_UN | 33 |
COC(=O)N1CCCC(C1)C(=O)OCC3=NC2=C(C(NC(N2CCCC)=O)=O)[N]3CCC | CB564BB0CEB6A8CE_CBCC75E6CB4470D0_6031_UN | 32 |
COC(=O)N1CCCC(C1)C(=O)OCCNC2=C(N)C=CC=C2 | BAC645B917398E51_5ED0886B33E929D6_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCCN(C)C2 | DDB10D1096E6DF43_4EB8B35A983E0F9F_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(C=C2)OC(F)F | 6FBC3BF40A208876_F7E78434EC895DFB_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC=CC2=CC=CC=C2 | 91AA90D695556657_7AA93254AF08B587_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCCCCCCCCCC | 8A64180F6A10FBC7_7EE8ED25220F12F7_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=C(OCCC)C=C2)OC | F822CE08A6897DE5_98570628B692B479_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C[N](N=C2C3=CC=CC=C3)C4=CC=CC=C4 | 19269A994F1DE108_D4741461DE77E668_6031_UN | 31 |
COC(=O)N1CCCC(C1)C(=O)OCC3=CC(=C2OCOC2=C3)Br | 662AC278FCDF16A8_0338B3244A46A58B_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC(=NO2)C3=CSC=C3 | DD634FFD5F50DF50_288DB3EBE8679C34_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC3CCN(C2=CN=C(N)C=C2)CC3 | BB379E80276BB7A3_25EDB79CCE123168_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCCNCCC2=CC=CC=C2 | 197E1B224483CA24_15CFF655CC7F9EB3_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCN(C)CC(F)(F)F | 196B881FD754A067_C2352B8B79B817D7_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCN(C(OCC)=O)C | 6F3676742301854A_665C9A347C6C0C61_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCNC2=C(C(C)C)C=CC=C2C(C)C | C044A303E8738276_F88E6A1360D36547_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCC[N]2N=C(C=C2N)C3=CC=C(C=C3)Cl | 435B34210583E9A8_43D35ACD47D249B4_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCCC(N)C2=CC=C(C=C2)F | 9CB394835BE2A10D_1BA90969286F8914_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCCN2C=CC=CC2=O | 2B816EF50939EA80_4AF01ECDC5CC30A0_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCCC(C)(C)C2 | 886F9DA95CAB0FD5_6E39EBF1B06FCE03_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC(CC)(C)CN | A36840E1E0710641_EA59BB5B0D26BD2A_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C)C=C(C=C2)C#N | 8DDD316DA59FD0A0_20F22849076FCB8D_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCN(C(C(CC(C)C)N)=O)CC2 | 3FEEE0F6B08D57C6_E86EB1F254C29C3B_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CN)CCOCC2 | 251184E896DF8CCE_04CDC49EB1CF562E_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCCC3=C2C=CC=C3 | 9D62E5AFB01396F8_D6A3593F6D8B50C2_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCN(C)[S](=O)(=O)N2CCOCC2 | 7C28758D43B463D2_987C8682445BE614_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(OCCOC)N=CC=C2 | C5499ACAB1AD7CE6_BF3BF99944E76188_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC[N]2N=C(C=C2N)C4=CC3=C(C=CC=C3)O4 | 482FAA9BCEEE7436_8CF1B3A04581BE64_6031_UN | 30 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NN=C(OC)C=C2 | 191DDF58D98D48EA_AC9C6619A605F323_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC[N]3C2=C(C=C(N)C=C2)C=C3 | 02859262F3DE3B1F_9B33392CBEFB417F_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCNCC2=CSC=C2 | A6170A1740139D1E_A707BC150A0A1C88_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CN=C(O2)C3=CC=CO3 | 498DBC6E6ECA4E4B_B7F369D078F7A160_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCCN(C2)C3=NC=NC(=C3)Cl | A0E677B85698CB68_2773823D10755106_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCCN[S](=O)(=O)N2CCOCC2 | 046005C64FA4860A_022AA829CB3BBB3B_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC(N)C2=CC(=CC=C2)F | 06F7A7C6C7288B68_8ADF53889F0CC0A3_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC3=NN=C(C2=CC=CC(=C2)C)O3 | 93BB7E9DFA333F0A_40ADE193F7E0FED2_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCCN2CCC(CNC)CC2 | 29C8F03886556412_539CA30224B48135_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(N)C(=CC=C2)F | 0F6A6D4C1F2771E5_192E3FD0AB16687A_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CN=C(C=C2)OC3CCOCC3 | D0482FC25A5A6F9E_AE6E44CDD9060179_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC2(C)CCCC2 | C6206AD15CB3BC6E_DD536E04ABB036C8_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCCC(N(C)C)=O | 7AB7199ABBD378E7_C09F0FAB0C0B6AF1_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CSC(=N2)NC3=C(C)C=CC=C3 | 330425F8284EFECA_4BD7F9E685A55E05_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC3CC2=C(C=CC(=C2)Br)O3 | C971EC6D6E0BFC1D_C275BB987C5624B4_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCN(C)C2=CC=C(C=C2)[N](=O)=O | 0930767FD512C15A_7E220E965D7B3CD6_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCCC(N)=N | 72CA179DDBB8431D_1FF7A683D67965FD_6031_UN | 18 |
COC(=O)N1CCCC(C1)C(=O)OCCNC2=NC3=C([N]2CCC)C=CC=C3 | EEE0E008514E6CAD_C7BAD2AEAE729F01_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C([N](N=C2C)C3=CC=CC=C3)Cl | 3F12C7B3AE6BD22E_BDD1DA667AED2E46_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC3=C(C=C2)C=CC=C3 | 5E435E74127943DA_6B3BB747EA1CC837_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC(CN)CC2=CC=C(C=C2)F | AAA44474F1D577B2_6709EAC773102584_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC3=CC(=O)N2C=C(Br)C=CC2=N3 | AC60CA08C02655AF_67B7F06FD04B4176_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(C(OC)=O)O2 | 0CA68E85E66B10CD_BFABDE7978C184AB_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(CCCC)OC3=C2C=CC=C3 | 2BD1AEDFF58255C0_8379DEB523C21470_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC[N]2N=C(C=C2N)C3=CC=CS3 | F9669C38C706ECC2_7A466AB774CDC3E4_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCCN(C)C2=NC=CC=C2 | B42BE16935EA5228_6340CACF95A6A40C_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCNCC(F)(F)F | 5DE5A11AFA1935E8_C68F6BD06BF5A38A_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C([N](N=C2C)C3=CC=C(C=C3)F)Cl | 92C23EB06C3F3BB9_600D33A154F37BE5_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCC(CC)N3C(=NC2=C(C=C(C(=C2)OC)OC)C3=O)S | D136C8FD55723740_71D7B21F3DF2DAFA_6031_UN | 33 |
COC(=O)N1CCCC(C1)C(=O)OCCOC2CCCC2 | D0F639B08B4C9FFF_B72097A73D723F7B_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(CN(C)C)C=C2 | 56CEF0174B6C11B6_5239528A2A415E17_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(OCC)C=CC(=C2)[N](=O)=O | 600394D627B55C0C_69A45048248DD19C_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NN=C(C)[N]2C | 1F9B9ADAA3ED26AB_B93EEDB2681B8D96_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCN(CC2=CC=CC=C2)CC3=CC=CC=C3 | 06FB984BD900940B_084BB75DC619ED8D_6031_UN | 30 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(C=C2)SC(F)F | 3DCA3020F9F9E431_77F789F747FF96BA_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC[N]2C3=C(N=C2C)C=CC=C3 | 398851D032082D53_6FA68DFC49D0DCE4_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(Cl)N=C3SC=C[N]23 | 413B5D0E5982AD97_CF50B8CB08B1E1F1_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NN=C(O2)C3=CC=C(C=C3)Cl | BE5CC97C816C5E70_48B7177A233C4BEC_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2(N)CCC2 | B76699F13917CF9B_E8DFD716D6585FC4_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CN=C([NH]2)C3=CC=CC=C3 | AD8892ED761B903D_96FE0727498D709D_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC(CN)CC2=C(C=CC=C2)C(F)(F)F | 54031B91EE29F946_F03DAAF6B4C4C207_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCCC(C)=C | FD6AD64B4A08BFFE_B3FFE26CEF927335_6031_UN | 18 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=CC=C2)OCC3CC3 | 15A41CB0828907E2_313C99CD8EC7BE7D_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC(NCCOC)(C)C | B4D3CDA8BB0C951C_6CBEB2D561162EF2_6031_UN | 22 |
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