Datasets:
BASF-AI
/
CoconutSmiles2NameBitextMining

Dataset card Data Studio Files
xet
Community
formula
stringlengths
1
139
smiles
stringlengths
1
1.53k
C22H34O3
CC1=CC(O)=C(C[C@H]2[C@]3(C)CCCC(C)(C)[C@H]3CC[C@]2(C)O)C(O)=C1
C30H50O5
CC(C)(O)[C@H]1CC[C@@](C)([C@@H]2[C@@H](O)C[C@@]3(C)[C@@H]4[C@H](O)C[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1
C36H54O5
COC(=O)[C@@]12CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]1CC(C)(C)C[C@H]2OC(=O)C=C(C)C
C50H96O6
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C
C26H38O5
COC1O[C@@H](C2=CC(=O)OC2O)CC=C1CC/C=C(\C)CCC1C(C)=CCCC1(C)C
C45H68N6O9
COC1=CC(=O)N(C(=O)[C@@H](OC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C)C(C)C)[C@H]1CC1=CC=CC=C1
C46H94
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C30H39N3O7
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C36H58O11
CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(CO)[C@H]5CC[C@]43C)[C@H]2[C@@H]1O
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C6H12O
C=C[C@H](O)CCC
C61H108O6
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC
C51H72O17
CO[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@H]3[C@@H](OC)C[C@H](O[C@H]4CC[C@]5(C)[C@@H](C[C@@H](OC(=O)/C=C/C6=CC=CC=C6)[C@@]6(C)C(=O)CC[C@@H]6C(C)=O)C(=O)C=C[C@]5(O)C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O
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C25H18N2O4
C[C@]12C3=CC=CC=C3[C@H](C3=CC=CC=C31)[C@H]1C(=O)N(C3=CC=CC([N+](=O)[O-])=C3)C(=O)[C@@H]12
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CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC
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C29H40O14
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C55H60O29
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C17H20BrN5O3
C[C@@H](O)CNC1=NC2=C(C(=O)N(C)C(=O)N2C)N1CC1=CC=CC=C1Br
C28H32N4O6
O=C1N[C@@H](CC2=CC=C(O)C=C2)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@@H]2C(=O)N[C@H]1CC1=CC=C(O)C=C1
C26H19Br2NO2
CC1=CC=C(N2C(=O)[C@@H]3[C@H](C2=O)C2(Br)C4=CC=CC=C4C3(Br)C3=CC=CC=C32)C(C)=C1
C18H16N2O2
CC(=O)C1=CC2=CC3=CC(C(C)=O)=C(C)N=C3C=C2N=C1C
C26H22O6
CCOC(=O)C1=C(C2=CC=CC=C2)OC2=CC=C(OCC(=O)OCC3=CC=CC=C3)C=C12
C19H26O2
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@H]2O
C17H22Cl3N3O2
CCCC(=O)NC(N1C[C@@H]2C[C@H](C1)C1=CC=CC(=O)N1C2)C(Cl)(Cl)Cl
C20H16O7
C[C@@]1(CO)OC2=C(C(=O)C3=CC(O)=CC(O)=C3C2=O)C2=CC(CO)=CC=C21
C35H56O9
CC(=O)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@H]2[C@H](C)[C@@H](O)CC=C(C)C)[C@@H]1O
C10H18N4O4S
CS(=O)(=O)NC[C@H]1OC[C@@H](NCC2=NC=CN2)[C@@H]1O
C26H38N2O
CN(C)C1=CC=C(CNCC[C@H](CC2=CC=CC=C2)[C@H]2CCOC(C)(C)C2)C=C1
C34H50O11
CCC(C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1[C@H](OC(=O)C(C)CC)CC[C@]21CO1)C1=CC(=O)OC1
C24H30N2O3
C=CCC1=CC(C)=CC=C1OCC(O)CN1C[C@H]2C[C@H](C1)C1=CC=CC(=O)N1C2
C13H13NO4
COC(=O)CCC(=O)C1=C(N)C2=CC=CC=C2O1
C27H32N4O4
COC1=CC=C(CCNC(=O)C2=CC=C(OC3=NC=CN=C3N3CCC(C)CC3)C=C2)C=C1OC
C44H84O6
CCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
C48H58N4O7S2
COC1=C(O)C=CC2=C1C#CCC1=C3OCN[C@H](CCC4=CC=CC=C4)CC#C[C@H]4N=C(N)N[C@@H](C(C)C)CSSC[C@@H]4[C@H]4CC(=C3O[C@H]4O)C(=C1)CC[C@@H](O)CC(=O)CC2
C24H33N3O3
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(C5=CC=CC=[NH+]5)CC4)[C@H]3[C@H]3O[C@@]312
C17H17NO4
COC1=CC=C2C(=C1)C(=O)OC1=C(CN(C)C)C(O)=CC=C12
C12H15NO5
COC(=O)C1=CC=C([C@H](O)[C@H](C)OC(C)=O)C=N1
C32H36ClN3O5
COC1=CC=CC(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@H]2C(=O)N(CCC2=CC=CC=C2Cl)[C@@H]4C(=O)N[C@@H]2CCCC[C@H]2C)=C1
C53H102O6
CCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC(C)CC
C61H118O6
CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)CC
C22H31NO2
C[C@@H]1CN2[C@H]3[C@@H]1CC[C@]31CCC(=O)O[C@@]1(C)[C@@H]1CC[C@H]3CCC=C3[C@@H]12
C16H12O5
COC1=C(O)C(C)=C(O)C2=C1C(=O)C1=CC=CC=C1C2=O
C27H34N6O5.H2O
COC1=CC2=NC(N3CCN(C(=O)OCC4=CC=CC=C4)[C@H](C(=O)NC(C)(C)C)C3)=NC(N)=C2C=C1OC.O
C21H22O12
O=C(O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@@H]3O)C=C2O)C(O)[C@@H](O)[C@@H]1O
C52H100O6
CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)C
C24H28N2O6S
COC1=CC=C(CNC(=O)[C@H]2N3C(=O)C4=C(C=CC(OC)=C4OC)[C@H]3SC2(C)C)C=C1OC
C23H27NO5
COC1=CC=CC([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)=C1
C48H92O6
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC
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C=C(C)C(CCC(C)(C)O)CC1=C(O)C=C(OC)C2=C1O[C@H](C1=CC=C(O)C=C1O)[C@H](O)C2=O
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C54H92O25
CCCCC[C@H]1CCCCCCCCCC(=O)O[C@H]2[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@H](O1)O[C@H]3C)O[C@@H](C)[C@H](O[C@@H]1O[C@@H](C)[C@H](O[C@@H]3O[C@@H](C)[C@H](OC(=O)C(C)C)[C@@H](O)[C@H]3O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]1OC(=O)C(C)C)[C@H]2O
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CCCCNC(=O)[C@@H]1CCC(=O)N1C1OC(=O)C2=C1C=CC(OC)=C2OC
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CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
C22H31N5O4
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)N1CCN2C1=NC1=CC=CC=C12)[C@@H](C)CC)C(=O)O
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CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC(C)C
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C[C@@H](/C=C/C(=O)C=O)NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1
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CC1=C[C@@H](CNC(=O)C2=CN=CN=C2)[C@H](C(C)C)C[C@H]1CC(=O)N1CCOCC1
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CO[C@@H]1C[C@]2(C)[C@@H]([C@H](C)CCC=C(C)C)CC[C@@]2(C)C2=C1[C@]1(C)[C@@H](CC2=O)[C@](C)(C(=O)O)[C@@H](O)C[C@H]1O
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CC(=O)O[C@H]1CC[C@]2(C)C3=C(C(=O)C[C@H]2C1(C)C)C(=O)OC3
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CC(C)N1COC2=CC=C3C(C4=CC=CC=C4)=CC(=O)OC3=C2C1
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CCOC(=O)[C@@H]1[C@H]2C=C[C@]3(O2)[C@H]1C(=O)N1CCCO[C@@H]13
C24H35NO7
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