smiles
stringlengths 11
172
| product_name
stringlengths 41
41
| heavy_atoms
int64 8
77
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CC(C)N1N=C(CCC1=O)C(=O)OCC(C(O)=O)N
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CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2CC(C)(CN2)C
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CC(C)N1N=C(CCC1=O)C(=O)OC[C@]23CNC[C@H]2CCCC3
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CC(C)N1N=C(CCC1=O)C(=O)OCC2(CCC2)C=C
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CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]3[C@H]2CCC[C@H]2[C@@H]3N
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CC(C)N1N=C(CCC1=O)C(=O)OCC23CC(CN)(OC2)CCC3
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CC(C)N1N=C(CCC1=O)C(=O)OCC3(CCl)CN(CC2=CC=CC=C2)C3
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CC(C)N1N=C(CCC1=O)C(=O)OCC3(C)CC2OC2C3
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CC(C)N1N=C(CCC1=O)C(=O)OCCOC2=C(N)C=CC=C2
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CC(C)N1N=C(CCC1=O)C(=O)OCC[N]2C=C(Br)C=N2
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CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=C(C=C2)F)C3=CC=NC=C3
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CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=CC=C2)C3=C(C=CC=C3F)F
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CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N=C(OC)C=C2)C
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CC(C)N1N=C(CCC1=O)C(=O)OCC3=CC2=C(C=CC=N2)[NH]3
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CC(C)N1N=C(CCC1=O)C(=O)OCC2(CC(C)(C)C2)CN
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EFFF44F3E5402F46_E459633733E32D62_6031_UN
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CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=CC(=C2)C3=NN=C(OC)C=C3
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AD2E317A606ACE63_29A32CC1AF648A9C_6031_UN
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CC(C)N1N=C(CCC1=O)C(=O)OCC23CC(C(OCC)=O)(C2)C4(O3)CCNCC4
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F5A1E9D0B6AEE490_5754B9017CD34963_6031_UN
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CC(C)N1N=C(CCC1=O)C(=O)OC[C@]23CCC[C@H]2NCCC3
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3481BA613EDFD997_12FEEF0EDD27CA4F_6031_UN
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CC(C)N1N=C(CCC1=O)C(=O)OCC2=CSC=C2C(OC)=O
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DB1E478B5FB2384C_FA6E20DF23FDB174_6031_UN
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CC(C)N1N=C(CCC1=O)C(=O)OCCC2OCCC2C
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181146D48C74015E_F6CD7F5BC8A09D51_6031_UN
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CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]3[C@@H]2C[C@@H]([C@H](N)C2)C3
|
C16D60DFF3C21975_67AAB1C0150D9F54_6031_UN
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CC(C)N1N=C(CCC1=O)C(=O)OCC3OCCN(C2=NC=C[N]2C)C3
|
C7D98E1D56A7C767_61F20B5D522FCE9F_6031_UN
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CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=CC=N2)Cl
|
BC028295479C3782_38DA277F9314CCB6_6031_UN
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CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C=C2)C[N]3C=NC4=C3C=CC=C4
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04B5C6AD899D3704_70131CAABC599B87_6031_UN
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CC(C)N1N=C(CCC1=O)C(=O)OCC(C2=CC(=C(C=C2)C#N)OC)C
|
4D70ABDAFD89774E_BF1FDCFB85727EB5_6031_UN
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CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2CC=CC[C@H]2C(F)(F)F
|
E32FF3B2D2CDCC5D_1C95619F1FDD6FFA_6031_UN
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CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCCC2C(F)(F)F
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2013609B2D38FF9B_DDB3CD124D4A8945_6031_UN
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CC(C)N1N=C(CCC1=O)C(=O)OC[CH]2C[C]3(C2)C[C](F)(F)C3
|
04EE91E07BDDD9BB_D3DBCC03A6984EBF_6031_UN
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CC(C)N1N=C(CCC1=O)C(=O)OCCO[S](C2=CC=C(C)C=C2)(=O)=O
|
396010364978332C_5281B82A06C6B847_6031_UN
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CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=CC=C2)C3=CC=C(C=C3)F
|
E294F792C85CBBFC_92597D954694576F_6031_UN
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CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=CC(=C2)SCCC
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AD2A8ED54287131A_ACB350234ACD3AB1_6031_UN
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CC(C)N1N=C(CCC1=O)C(=O)OCC2OCC2(C)C
|
0A5DFA62E2B53079_D19C59316E4444CF_6031_UN
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CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=CC=C2)C#CC3=CC=CC=C3
|
128C912EA573CFCF_8FF813639AF61FC1_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(SCC(C)C)C=C2
|
C9A4625D6936CB02_BFA99B916A632A2F_6031_UN
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CC(C)N1N=C(CCC1=O)C(=O)OCC3=NC2=C(C=CC=C2)[N]3C4CCNC4
|
3151D13B61DBE8C1_B29EAFDDB3FEDE9A_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOC(C(SC(OCC)=S)(C)C)=O
|
C23B49D23021C020_4E1C37C24BF72601_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NOC(=C2)CC3=CC=CC=C3
|
FB3850197391EA0C_DF1FADBB0A00148A_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3(CCOC)CC2OC2C3
|
1FD757BB14849AB8_E25D863F5469ADDB_6031_UN
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CC(C)N1N=C(CCC1=O)C(=O)OCC2CCN(CC2)C3=CC=C(C=C3)C(F)(F)F
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B70EE8131E4216C6_CAAE7D1760FDB732_6031_UN
| 30 |
CC(C)N1N=C(CCC1=O)C(=O)OCC34OC2(CNC2)C(C3)(N)C4
|
A698594444AC1F73_9D92124A0D56CBE2_6031_DP
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CC(C)N1N=C(CCC1=O)C(=O)OC[CH]3CC[C]2(C[CH](N)C2)CC3
|
16E3EC66A9CCD86F_31748E1BCBCEF5FD_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C=C2)SC#C
|
923BA59117686B35_5C6A3328CC008D22_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NN=CO2
|
1ED0A2933C242B2F_1A093A10BFA39118_6031_UN
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CC(C)N1N=C(CCC1=O)C(=O)OCC2=NN=C(C(C)(C)C)S2
|
37D924C590AD6100_D766F930F19C27DA_6031_UN
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CC(C)N1N=C(CCC1=O)C(=O)OCCCC2CCC2
|
2BDD5ECE0367B485_46FA0A99CF2AC58A_6031_UN
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CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2C[C@H]2C#N
|
298AC6A63C0766EC_B937586339B91022_6031_UN
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CC(C)N1N=C(CCC1=O)C(=O)OCC2=NOC=C2C
|
000F8179D1DF2225_DFCE815E2DC517F7_6031_UN
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CC(C)N1N=C(CCC1=O)C(=O)OCC23CCCN(CCC2)C3
|
F92D00E96681D709_E801CD76E951CD9A_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2C3CCCC23
|
0B755C7B3E25D47A_BFF94AB39FF31B5D_6031_UN
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CC(C)N1N=C(CCC1=O)C(=O)OCC2C=CCN2
|
9D128C0522CA40D1_1705E0736F93EE74_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=CS2)C3=CC=C(C=C3)F
|
BE27834291B67954_6475F63AF45045D0_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC3=C(C(=C2)Cl)OCCCO3
|
39730B900D27CB25_ED41D00E0964A3ED_6031_UN
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CC(C)N1N=C(CCC1=O)C(=O)OCC2(CN)COC2
|
FDC03231E3AF759E_8E159C12C5F60044_6031_DP
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CC(C)N1N=C(CCC1=O)C(=O)OCC3=NC=C(C2=C(OC)C=CC=C2)O3
|
ADDBF977E852820B_692D0CF0291BF3A7_6031_UN
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CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C(CN)N)C=C2
|
DAEAD3CC1E4A4698_5B9E331E5AE0CCCD_6031_UN
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CC(C)N1N=C(CCC1=O)C(=O)OC[C@]23CCC[C@H]2CNC3
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640B3C7573CA0A68_73D71527D75E8B81_6031_DP
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CC(C)N1N=C(CCC1=O)C(=O)OCC=C(CCC=C(C)C)C
|
B9EBAC05E19DEBC5_55E5485AC8EF22F5_6031_UN
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CC(C)N1N=C(CCC1=O)C(=O)OCC2(CCOC)CCC2
|
17B6E693D312321D_3E8FE0C7F77D7A06_6031_UN
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CC(C)N1N=C(CCC1=O)C(=O)OCCC(C2=CN=C[N]2C)CN
|
47D8016C383A2F37_59AD3415451D2038_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3CN(C2=CC=CC(=C2)C)C(O3)=O
|
69627CE99D8F87C9_E96F88A731921871_6031_UN
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CC(C)N1N=C(CCC1=O)C(=O)OC[C@@]23CCCN[C@H]2CCCC3
|
4525FAF197014879_539FFEBFF95C374D_6031_DP
| 24 |
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