Datasets:
BASF-AI
/
CoconutSmiles2NameBitextMining

Dataset card Data Studio Files
xet
 Community
formula
stringlengths
1
139
smiles
stringlengths
1
1.53k
C29H29NO6S
CC[C@H](NS(=O)(=O)C1=CC=C(C)C=C1)C(=O)OC1=CC(C)=CC2=C1C(C)=C(CC1=CC=CC=C1)C(=O)O2
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COC1=CC=CC=C1[C@H](NC(=O)OC(C)(C)C)C(=O)O
C27H39NO3
C[C@@H]1CN=C(C(=O)[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC(=O)[C@H]5CC(=O)CC[C@]5(C)[C@@H]4CC[C@]23C)C1
C17H29NO4
COC(=O)CCCCC(=O)OC[C@@H]1CCCN2CCCC[C@H]12
C57H92O27
C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@](C)(CO)[C@@H]6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O
C29H46O4
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C17H18N8O6
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C13H24O3
CC1(C)O[C@@]2(C)CC[C@@H]1[C@](O)(CCCO)C2
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CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCC
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CC(=O)C1=C(C2=C(C(C)C)C=CO2)[C@@H](C)CC1
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C15H25NO6
CC(C)[C@@](O)(C(=O)OCC1=CC[N+]2([O-])CC[C@@H](O)[C@@H]12)[C@@H](C)O
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COC1=C(C)N=CC(CO)=C1CO
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C30H50O2
C[C@H]1C(=O)CCC2[C@]3(C)CC[C@@]4(C)C5CC(C)(C)CC(CO)C5CC[C@]4(C)C3CC[C@@]21C
C20H28O5
C[C@@H]1[C@H](O)C[C@@]23COC(=O)C2=CCCC3[C@@]1(C)CCC1COC(=O)C1
C15H18O
CC1=CC=C2C(C)=CC(C(C)C)=C(O)C2=C1
C56H108O6
CCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC
C16H15N3O3
CCOC1=CC=C(C2=CN3C=CC(C)=CC3=N2)C=C1[N+](=O)[O-]
C27H18N4O3S3
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C19H26O5
CC(=O)O/C=C(/CCO)[C@@H](C/C=C(\C)C#CC=C(C)C)OC(C)=O
C8H12N2O
CCCC1=NC(C)=CC(=O)N1
C21H31NOS
C=C1CC[C@H]2[C@H]3[C@H](CC[C@]2(C)N=C=S)[C@@H](C)C[C@H](C=C(C)C)[C@]13O
C26H18O8
COC1=CC=C(C2=C(CC(=O)O)C3=C4OC(C5=CC=CC=C5)=CC(=O)C4=C(O)C(O)=C3O2)C=C1
C16H18N2
CN1C[C@@]2(C)C[C@]23C2=CC=CC4=C2C(=CN4)C[C@H]13
C55H90O6
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\CCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
C15H20O5
C=C1C(=O)OC[C@@H]1C[C@@H](OO)C(=C)CC(=O)C=C(C)C
C18H23NO3
CC1=CC=C2C(CN3CCCC[C@@H]3CCO)=CC(=O)OC2=C1
C15H26O
C[C@H]1CCC23C([C@H]12)[C@@H](C(C)(C)O)CC[C@@H]3C
C19H21NO4
COC1=CC2=C(C=C1OC)C1=C(OC)C(O)=CC3=C1[C@H](C2)NCC3
C19H30N2O2
CCCC[C@@H](C(=O)NC1=CC=CC2=C1O[C@@H](C)C2)N(CC)CC
C28H20N2O5
O=C(C1=CC=CC=C1)[C@H]1[C@H]2C(=O)N(C3=CC=C4OCOC4=C3)C(=O)[C@H]2[C@@H]2C3=CC=CC=C3C=CN12
C18H26NO3
C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)[C@H](CO)C1=CC=CC=C1)C2
C15H18O5
C=C1C(=O)O[C@H](C2=C(C)CCC2=O)[C@H]1[C@@H](O)CC(C)=O
C37H42ClN3O7
C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N\NC(=O)C3=CC=CC=C3NC(=O)C3=CC=CC=C3Cl)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1
C27H34O14
COC1=CC(C2C3=C(O)C(O)=C(OC)C=C3CC(CO)C2CO[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O
C35H70O8
CCCCCCCCCCCCCCOC[C@H](CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)OCCCCCCCCCCCC
C36H53N7O10S
CCC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC[S+](C)[O-])NC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)OC)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]2CCCN2C1=O
C20H24O6
C=C(C)[C@H](C[C@H](O)/C(C)=C/COC1=CC(=O)OC2=CC=CC(C)=C12)OO
C27H29N3O3
COC1=CC=CC=C1C1C2=C(C[C@H]3C(=O)N(C4CCCCC4)CC(=O)N13)C1=CC=CC=C1N2
C13H20O4S2
CC1(C)OC(=O)C(=CSCCCCCCS)C(=O)O1
C26H22N2O6
COC(=O)C1=CC=C(OC2=C(C)OC3=C4CN(CC5=CC=NC=C5)COC4=CC=C3C2=O)C=C1
C59H114O6
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC(C)CC
C19H15N3O2
CN1C(=O)C=C(C(=O)NC2=CC=C3C=CNC3=C2)C2=CC=CC=C21
C28H32O18
COC1=CC(C2=C(O)C(=O)C3=CC(O)=C(O[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4O[C@@H]4OC(C)[C@H](O)C(O)[C@@H]4O)C(O)=C3O2)=CC(O)=C1O
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CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
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CC1=CC(OCCN(C)C)=C(C)C2=C1CC[C@@H]([C@H](C)C(=O)NCC1=CC=CC=C1)C2
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C1=CN=C2CCCCC2=C1
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CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC=O
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CCOC(=O)[C@]1(C)C2=C(CCN1C(C)=O)C1=CC(OC)=CC=C1N2
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CCCOC(=O)C1=CC=C(OC2=COC3=CC(OCC(=O)OCC)=CC=C3C2=O)C=C1
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CC(C)CC(O)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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CC(C)=CCC1=C2OC(C)(C)C=CC2=C(O)C2=C1OC1=C(O)C=C(O)C=C1C2=O
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CC1(C)[C@H]2CC=C3C[C@@](C)([C@@H](O)CO)CC[C@H]3[C@]2(C)CC[C@H]1O[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O
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