smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
COC(=O)N1CCCC(C1)C(=O)OCC[N]3C=C(CC2NC(=O)NC2=O)N=N3 | 124699B936CFC658_62E8C23F1525254B_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC(=NO2)CC3=CC(=CC=C3)F | 1333A50E187BC9F6_9367AC6123091B29_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC(CC2=C(C=CC=C2)Br)C#N | 81D87672EE248209_E412F434AC4F228C_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC=CC2=CC=C(CC)C=C2 | 4640070082E70913_971A33D492E001D5_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(C=C2)B(O)O | 969D44FEBDD03279_0551B04DE4B49982_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC=C(C(C)(C)C)S2 | DD786B4CD9B01A54_2A04AF9C12ADF27F_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC(N)C2CCCO2 | 268DA2D358C2DA69_8D39D136F9474470_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(N=C(C=C2)Cl)Cl | 2DCD422EF4809522_EB9044EE464576E0_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC=N[N]2C(C)C | C68D047F9E558787_C64423F70A1009DD_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC=N[N]2CCC | 8CC1B883BE3C8311_5E8B9CF39AD16E9D_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCNCC2=CC=CC(=C2)C | 4859BDBCF3FADBE1_22101178DEF91BC1_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCN(C2)C(=O)OCC4C3=C(C=CC=C3)C5=C4C=CC=C5 | D59C9D2171F5A175_D748F43E038CF74C_6031_UN | 36 |
COC(=O)N1CCCC(C1)C(=O)OCC[N]2C=C(C(OC)=O)N=N2 | DC71960C238C5534_22BB81C87FDD6287_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCCN(CC)CCN | C5328E0D59044495_BEB652F87BE7A65C_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(N=C(S2)Cl)Cl | 05EBC65251FD599B_7DCC7DBDC6750E3B_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCC2CN(CCN)CC2 | D8347C67AF718288_F8A690672C2CA1DA_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCC(CCCCCCCCC)C | 3E91CF1227B8230F_DBF22908F5DA98F2_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC[S](C2=CC(=C(N)C=C2)F)(=O)=O | 4F1AEFFAEA90E362_5E7BD40BBEA2FEBA_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=CC(=CC(=C2)Cl)Cl | 26369AD2E71CC197_F11CEDB3052030EA_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC(CC)CC | E718E62B5BD20BFB_12BC5D96CBAE8CDE_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC[N]2N=C(C(CC)(C)C)C=C2N | C768743A221AE8BC_B3CB4F23D2D9EE23_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CN=C(C(C)(C)C)C=C2 | 6540FA13A2F67877_C3E7857CDEE8BB19_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC(CN)C2CCOC2 | 9BD992150A33052F_293870FE8BAE8E62_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC#CC(F)(F)F | 0D7EAB1080E9F239_3104C76068A49D07_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=C[N](N=C2)C3=CC=CC=C3 | 4B90084D10F28380_CD2DB08FDDB242CC_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC(C(N)C2=CC=CC=C2)CC3=CC=CC=C3 | 77FD9808D36251E5_CF875206D9D736F6_6031_UN | 30 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C[NH]C3=C2C(=CC=C3)F | 9350C8293F863C99_EBE58CE2DE5C54C5_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCNCC2=C(N=CC=C2)Cl | 99002740787177AC_E11469C18B76F0F4_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC(N)C2=C(C=CC=C2Cl)Cl | 097418A7CC3453B5_056AC5EA5686678D_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC[S](=O)(=O)C2=CC3=C(C=C2)NC(=O)O3 | 6C7533F6C442FA35_2C23B089BD4B9717_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCC(N)CC2=CC=C(C=C2)I | C597B4BEF9C3B68A_F2CC05B6429025E5_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC(CCC(C)(C)C)N | F5F1E96ADC3ED340_BF522B0A7541B0F9_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCCOCC2=CC=CC=C2 | 39944EEB9C79D5F7_9A3A4CD5946F883C_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC(=NS2)C | 82D12C16CE27860C_6B71BD9B149F518F_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCC(C)(F)F | 181369A2CDF581E2_A18E806981019466_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CCOC2)NCC3=CC=CC=C3 | DA6B36AC11963535_BCD554B0A1ACF245_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCCNC(C)C2=CC=C(Br)S2 | 433B17640839328D_E877C5C2B3514FBE_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC(CCN(CC)CC)N | 6D217B2336FA4B15_7B82F3AF0E117147_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC(CN)CC2CCC2 | BFFFBBF7EC0E0675_C76DDA68F6C14437_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC(CCCCCCCCCC)CCC | 3FC18068B351430A_DFC1BE08D814564F_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCCNCC2=C[N](CC)N=C2 | 48CB0E4028BD6E5F_C9D1E8CD3A0ABEDF_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCCOCC(F)F | AB41DC66FBEE9F66_969DFEB10CD6A9E9_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC(CN)CC2=C(C=NC=C2)Cl | B81EFCFA55D27D8C_41F9E6BA79A79756_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCN(C)CC2=C(C=CC(=C2)N)Cl | 612638660AE32F9C_E40AD093302E153B_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC(CCCCCCCCCCCC)C | 67409ACC6A084FCE_B55A66A93B41B20C_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCCNCC2=CC=C(C)O2 | CFC02AA51698309E_D6C5DA4A27CD8BC9_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCNC2CCOC2C | 23CDBEF00F701376_40BBFEEBE497ECAD_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC(N)C2=C(C=C(C=C2)Cl)C(F)(F)F | 47492EC292782516_2250CDC9400B8217_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC(N)C2=C(C=C(C=C2)Br)C(F)(F)F | 7D78FB58E4559CF5_52A2659AEDF02D7A_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=CC(=C2)Cl)OCC3CC3 | 133209795BC45935_5E68541A652FE1A7_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCCC2CCCCCC2 | 4DB523355C49D35F_B543DD63A9BF50DF_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC(CC(C)C)CN | F339A71D8A30AB9E_57C0F8A6180BC873_6031_DP | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC3CC2(CC2)C3 | E54048C3F4837B54_CB4BDF4699FC8F84_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=CC(=C2)NC(OC)=O | 0B48812BC1EB697F_E17ABB3565608ABE_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2(N)CCC2 | B76699F13917CF9B_EA2A97997C655FD0_6031_DP | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC=CCN | F119A877F07EC623_D49F276A4C1379E0_6031_UN | 18 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(N)C=C(C=C2)Br | EF71B3A5D0CD77AC_9FC6F88741E539D1_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC3=C(C=C2)[NH]N=C3 | 9500C8A5290FE511_C9876F12CC0414BE_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC(CC2=CC=N[N]2C)CN | F3C47CB8E8CE63D9_5AB0EBB9F0EE32D7_6031_DP | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCNC2CC3CCC2C3 | D420C31E62D0BF6A_86A7FFA19B8E8063_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=C(C=C2)Cl)[N]3C=NC=N3 | C2B7B9C709A75521_C5C36BBD8AE0AB7B_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C(=CC=C2F)Br)F | A023FE999F96D5A5_5B12D197A2281A52_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=C(C=C2)I)Cl | BBE040D7A87B86BF_964B7A1FE101DC4D_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)[S](=O)(=O)C | 50680C0E1B4E5733_85203C198D22B93C_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCN(C(OC)=O)CC2 | AEC77FFEC5D46C72_27FAB5E1DAA0FA5A_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=CC(=C2)SC | 8FCDBB607260F2D6_FFAD94CD625791B6_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=NC=CS2 | 9E5F79D2D3013FBD_AEA45FA8B585B6D3_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC(C2CC2)C3CC3 | ABCB148D992AE96F_EE469277C2F36B4E_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC(CN)CC2=NC=CC=C2 | F6CDE2DE630BC943_4578C71DD0FA0430_6031_DP | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCOCCOCC2CCCO2 | D8623557E611DF52_E8E0C107AE00C829_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NOC3=C2CCCC3 | 3DDFDEFD92EB8919_09E8997CF36F87CC_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC(CCOC)N | B8655626987AD969_50C9FB10917E5DFE_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)=CC2=C(C=CC=C2)C(F)(F)F | 7E3606B590318F9E_3C902590FD59062D_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCCC(N)CC2=CC=CC=C2 | 5274A633C2A30665_9BAF942DD0BC0FB5_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OC[C@H](C(C)C)NC(C)C2=CC(=CN=C2)F | 4322FE922ADD36B9_0C57F614DF81C04C_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CNCC2)F | 9BBDAA47E9844837_468E11A6FF121F46_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=CC=C2)SC3=CC=CC=C3 | 7B67E3074102B40F_1E147FAE2A96538D_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CCC(C)CC2)NCC(F)F | 6E73B049537C9614_E35ED5DF588F0B15_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OC[C@H](CC)NC2CC3=C(CC2)C=CC=C3 | 2E94A21BC457AE92_9921E5B72CE1CCEA_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCC2=COC(=N2)C(C)(C)C | 0EA3B7BD8690D077_ECEE0084613DB4DF_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCOCCNC(C)C | 770FCB44BFBFE41C_F7B5C891A458D38C_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCCCC2=NC=CS2 | CE0C410B1F02BD94_04EC879514678FA4_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CC)CC2 | CC36CC669F2FBA63_D8E91EC5ABBFE825_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC2(C(C)C)CC2 | 35F47AE90A19612D_1F3D27D9ECBB17D1_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC(N)CC2CCCC2 | D71C4439E11951A3_54231E26221A2405_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H](C)N(C)C | FC0574127A33C89D_EA0D2E2C3655F351_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC2CC(C)(C)C2 | B38F2BE7E88B42F0_CDBCD3D9D38A7C63_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCC2(CCC#C)OCCO2 | 7C5BF1EDD8A1660F_D4C7BE0878EF288D_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC3=C[N]2C=C(Br)N=C(Br)C2=N3 | CB3D037AF75BF96D_2C399DEFF234F7A9_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=CC(=C2)C(F)(F)F)[S](C)(=O)=O | B57D5820FA6BF748_0204E30F4AEB6E9F_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCC3=C(N(C)C2=NC=N[N]2C3)C | 3301C56778D3808E_FD1C967CCF65BD21_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C[NH]N=N2 | 71D706AA806E615F_3B8874B1E54849F1_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC(CC(C)C)C | 3E1FAA53CEC0C2E8_DC4E3C5236590938_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=C([NH]2)C)C(OCC)=O | 996BB61B9E04AF4F_6AECFB4701DF004D_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCOC(=O)NCC2=CC=CC=C2 | B419B3C82F1E18A3_7FD7E88F91093D57_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC3=C(N(C)C2=NN=N[N]2C3)C | 2C8C92FA61873D53_20A356BE37E8D96D_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCCN(CCN(C)C)C | 74F28BFFA41AE63D_C40CA02E4E6A0D61_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCCCN2CC3=CC=CC=C3 | E222FFB3CCF9547F_3F7842FA09B76556_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC2(N)CCOC3=C2C=CC=C3 | 07A184FC7C86B2E2_3F7603E021C4BD25_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2(N)CCCC3=C2C=CC=C3 | E1D0B8AFF1B3C2C1_EE8D1C1740C19A09_6031_UN | 25 |
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