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)OCC45CC(C4)NC5 | 5CE914250F1F3A98_670D106E4A075001_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(NCCCC4)CC=C | 4A7F2FFC345D830F_21436465A5740A60_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(N)C=CC(=C4F)Br | 710625CFFC31EE65_05FEA2EA0A2410EC_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(N=CC(=C4)Br)OCC5CC5 | 07562BC72F969939_F3F98FE86EA39263_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(F)CCC4 | A0105A2A272EF3A7_AECE9557651B2CDE_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=N[N](C)C(=C4)Cl | BDC325E76E8D5CB1_C9E2C2029FF9FA5A_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN4CC(C)(C)SCC4 | 3DFED1F84AA662CC_588166EDEBD7944C_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)NC4CC4 | 5012367472019679_902714D1B87ABB66_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOC4=NN=C(C=C4)Cl | E38D5965A26A4590_2A4DC984FF95611C_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(COCCN4CC5=CC=CC=C5)C=C | EBBED21AFDAA3478_768275D5BF644D28_6031_UN | 35 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CC(F)(F)C4)C5=CC(=CC(=C5)Cl)Cl | 1F59FFE8CBB4BD21_1BA6C8A73F9339F9_6031_UN | 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCNC4C5CCN(C4)CC5 | EEB65B55683158D5_7C3618A1D940A0C2_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC45CC(F)(C4)CNC5 | 7B7367929A0CF34D_AAEB764A09E338AC_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4C5=C(CNC4)C=CC=C5 | D3407D454C858039_41BA0768D1359FA3_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(N)CCC(F)(F)CC4 | C1C53FCC2559A026_E0BDCD513C0676B6_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC(=C(C=C4)Cl)Cl | 2A0ADCF5E7602AD5_388182950298647D_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(=C)Cl | 171A085CC9A51683_D030889C9ADE3244_6031_UN | 23 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=NO4)CCl | 99D0DF808F0341C8_069C65F38591179C_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C(=CC(=C4)C)Br)F | 90AA2952DC78617E_E683924E5CD8D31A_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CN)N | 14C9456AEBB52ADB_D27BE6FB0B693BCF_6031_DP | 24 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5CCC4COCCC4C5 | A2B8EB167BE7FAE9_E696675B64786462_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4C5CCOCC45 | D33B4A22C11663F9_B01FB706AB348470_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CC(N(C)C)=O)CC4 | 6FE46AFECA66B8D5_66501FCE4334449A_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4NCC=CC4 | B423C6E9B6E98B7A_278B399ECB52FD54_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=CC(=C4)C5CCCCC5)C(F)(F)F | BE6134D4FE0A399A_A75ACB8E70B243FE_6031_UN | 36 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(C)CCCN(CCC#C)C4 | E45DC46EF1F92AAE_855A7102BD38AD78_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOCCOCCCC | 9837FE654FE929BD_34FC6E4C1F8D29AC_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCO[Si](C(C)(C)C)(C)C | FD4C1466CC8CB45C_9E0746D6AB91B4EE_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4CNCC(C)O4 | F873C9378416CD45_A5C263436F39D714_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=C(C=C4)C5=CC(=C(C=C5)Cl)Cl | 56E403BC5B33E262_686AD64D12A18EEA_6031_UN | 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H](N)C4=CC(=CC(=C4)Cl)Br | 649DEC4FA74A7B26_C75593A69627B170_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(F)(F)CN4CCCC4 | 57C9CBDCAC859502_AA7B06FAAB0E698F_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=N[N](C)N=C4Br | 1F1B709E12C0A839_E325804D872AB535_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN(C)C4CNCCC4 | C1B53EA2F6728BAC_7D1A21FD19729486_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCN(CC4)CCOCC5=CC=CC=C5 | 7826D3676D1C860D_01E6DCE6020AEC2D_6031_UN | 36 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC(=N[NH]4)C(OCC)=O | 5BE08EB42EEEA139_0D487EE9056C4D01_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H]4C[C@H]4C=C | 0BDAA578633D380B_8F4F3A1D2EEA5C0D_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CNC4)C#N | 18343C95D578559F_E0E17D8C94D2C862_6031_DP | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCN4C(=O)CCC4=O | DA4BD80C582ED448_F5E061DFB9C38C64_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=N[N](C=C4)C5=CC=C(C=C5)Cl | 04325F7B15D0062A_9F7F61E1755CAF39_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H]4C[C@H](N)C=C4 | 0CA463E5E5838689_F589FC149CB94C74_6031_DP | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCC=C(C)C | C44E94411B9102F0_D9860A70AD8BA410_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C(C)=C)(F)F | AF30300137C3C6A7_9BA2A44A51CA3A81_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C(=CC=C4)C5CCCCC5)C(F)(F)F | 68291FB3C1A85A8F_610E6D1891FBE313_6031_UN | 36 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=CC(=NC=C4N)OC | 749CC5AAC091AF3A_B430CA7BB0BCE134_6031_DP | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCCCCCN | 06CC70C653A413CE_10CFCB44D5A98339_6031_DP | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=C(C=C4)Cl)Cl | 0A125E9BFD354211_A6501BA8C7394AB9_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC(C(C)(C)C)N | 04E733A62F7BD458_65B2B765B435E0CA_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=C(CC)C=C4)C(=O)C | 48ABC2066E810757_501B43C7FDAE4110_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@]4(C)C[C@H](C4)N | 3C18D4F1E69A13DC_DE4420441045F51B_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[C@]45C[C@H]4CCC5 | CBE5420E7CD3AAB8_8793EC8708046129_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(N)C4=CC(=C(C=C4)F)C(F)(F)F | DE2D67215A8EB15A_A371C7493075740A_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCC=CC | 585631B09C8806B1_92600087CCACC5F5_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCNC45CCOCC5 | B1C3160572E86851_361A2F37FCD77AE0_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCNC4=C(OC)C=C(C=C4)[N](=O)=O | 825A3752FDC96F13_267D452DFB20D901_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC(=CC=C4)[S](=O)(=O)F | 50334017E01A967B_5D8507ED5907C644_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C=CC(=C4)C5CCCCC5)C(F)(F)F | FCE152ED2FFA2DA2_D3A3DAE26FA97724_6031_UN | 36 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC(=C[NH]4)C(C)(C)C | 0C671B882051E7E0_0C0BA395237E11B0_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCNCCC(O)=O | 5E75CB9EA61D75F2_AC7FE16D93B9CED6_6031_DP | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOC4CCSCC4 | 92E8C1F84C64B1C1_4AE495B2EBB261BD_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CC(F)C4)C5=CC=CC=C5 | ECE1D7B4CE2F7F9F_4D34BD3BC486D6E3_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC=CC(OC)=O | A0C9AB3EDC005402_47F5D6D1AAD33016_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCCCCCC4 | CCBFE8353E9E4225_F913584A732BCF18_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5(CN)CC4CC4C5 | 247A6C919E4AC2C0_5223F03AE203CE47_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(OCCO4)C5=CC=CC=C5 | 88E8A63C8E9A21DD_230D13DE5BE27A05_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)(C)CNC4CCNCC4 | E8737511CA866365_E9355B569E505596_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C)CCCC4 | 919EFC0E3F20969D_BC788FB1F301D75F_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C(=NC=C4)Br)Cl | 684C7623736F758B_CA9B297608699EFB_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H]4CCO4 | 67B08328E18CA2FF_E57EDEDEE71391EC_6031_UN | 24 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CNC4)C | EFC4348838FBD7FB_D2626D4F20C0C46C_6031_DP | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=NO4)Br | B40B60FA642A9FFC_9251679845ED80DC_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C)N=C(S4)Br | 0B884BD62EED58DC_D3B6B0E54040428A_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CSC=C4Cl | 3C7A17C863F20D76_001E11A98330FC38_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC5=C([N]4CC)C=CC(=C5)F | 85FC5D35A0333A8D_29A992523D409DE4_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN(CCN)CC4=CC(=CC=C4)Cl | 39351E42AB53E55A_E19B578661327043_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H]5[C@H]4CNC[C@H]4OC5 | 2B8847F2BB3F81C2_F81F219F9AD53602_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOCCOCCO[Si](C(C)(C)C)(C)C | 0C5E2AA71ED6FD26_CB3CC02F10FC1C2A_6031_UN | 35 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[S](=O)(=O)CCBr | BDBB59961C77FAFC_6F95F36496CD41FB_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C(OC(C)C)=O)N | 59FD71451520B8D3_10BCA13AC83140E7_6031_DP | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)(C)CNC4CCNC4 | 759943059AB69829_706186405FCEC5EF_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H]4CCC[C@@H](CN)C4 | 45D9877EC9EB0205_22761735A52770BD_6031_DP | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCCC[S](C)(=O)=O | D5DC44270B813478_6AE3CF42B9FD6B6F_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCNCCCN | 7BB565DB45C257DA_769C9FFACE398F6D_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC5=C(C=C4)C(=O)NN=C5 | 133F17B553C82484_978FD1D0F6867424_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5=N[N](C4=CC=C(C)C=C4)C=C5 | CB3C7BF97E38FABE_12EEB8A77C7A6080_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)CC4=CC=N[N]4C | 5F085450B788E769_00CEE2328D0A5C18_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=N[NH]4)CN | 06C6BC441013C2C2_5D66F653E84B32F8_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4C(C)(CNC4)C | 9CD56D1AA33DB1CB_74CF610841DAB419_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCCI | 740C5FF17C91AA62_F1DD5484490D730D_6031_UN | 24 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H]5C[C@H]4CC[C@H](N4)C5 | F78CBBE1C65E2600_B3F42E93C4B842B9_6031_DP | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCOCCOCCCl | A910F6887097B9CC_4D8B6B750DFF5BF9_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOCCOCCOCC#C | CD925E48B554F3FC_8B774C207DC1E474_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)F | 8E3064E3C15C9CB7_B7DF3384C51F8FFC_6031_UN | 23 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@]45[C@](CCC4)(F)CNC5 | 17B3A9A1FAE7FF95_80D43C283EFA1F62_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CNCC(C)(C)C4 | 577A03405F434139_26A0350A72523D27_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@]4(CN)[C@H](CC4)C5=CC=CC=C5 | FB8F69D4F9A7DF1F_87244CC40B94E023_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H]4OC(C)(CNC4)C | 095A4A9DE3C94A7A_9B5B9AC6A0CDFA8B_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)(C)[S](=O)(=O)C4=CC=CC=C4 | 0C62FA7BDAC6426D_18AFB31F51300A14_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4C5CCCOC45 | 4CAF165BB6025205_9CCCBD4C9A6E8F78_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H]4CNCC(O4)(C)C | 095A4A9DE3C94A7A_F935B431E3763CC3_6031_DP | 28 |
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