Datasets:
BASF-AI
/
CoconutSmiles2NameBitextMining2

Dataset card Viewer Files Community
formula
stringlengths
2
25
smiles
stringlengths
4
483
C49H94O6
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCC
C29H56O7
C[C@H](CCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
C16H18O5
CCCCOC(=O)COC1=CC=C2C(C)=CC(=O)OC2=C1
C48H73N11O8.C10H12N5O3.Co
C/C1=C2/N([Co+2]CC3OC(N4C=NC5=C(N)N=CN=C54)C(O)C3O)[C@H]([C@H](CC(N)=O)[C@@]2(C)CCC(=O)NC[C@@H](C)O)[C@]2(C)N=C(/C(C)=C3\N=C(C=C4N=C1[C@@H](CCC(N)=O)C4(C)C)[C@@H](CCC(N)=O)[C@]3(C)CC(N)=O)[C@@H](CCC(N)=O)[C@]2(C)CC(N)=O
C25H23NO6
CC[C@H](NC(=O)CC1=C(C)C2=CC3=C(C=C2OC1=O)OC(C)=C3C1=CC=CC=C1)C(=O)O
C18H21NO6
CCCC[C@@H](NC(=O)CC1=C(C)C2=CC=C(O)C=C2OC1=O)C(=O)O
C34H42O19
COC1=CC(O)=C2C(=O)C(O)=C(C3=CC=C(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H]5O)[C@H](O)[C@H](O)[C@H]4O)C=C3)OC2=C1
C28H30O14
CC1=CC=CC2=C1C(O[C@H]1O[C@@H](CO[C@H]3OC[C@@](O)(COC(=O)C4=CC=C(O)C=C4)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]1O)=CC(=O)O2
C57H108O5
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
C40H54N8O7
CC(C)[C@@H]1NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](C)NC(=O)CCCNC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@H](C)NC1=O
C57H92O27
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C19H30N2O4S
CCCNC(=O)C[C@@H]1CCN(S(=O)(=O)C2=CC=C(OC)C=C2)C[C@@H]1CC
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CC[C@H](C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C)C(=O)O[C@H](C(C)C)C(=O)N1C
C15H24O
CC1=C2CC[C@]2(C)[C@H]2C[C@@](C)(CO)C[C@H]2C1
C10H12O2
CC[C@H](C(=O)O)C1=CC=CC=C1
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CC[C@H](CO)/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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CC(C)[C@@]12CC[C@@H](C)[C@@H]3CCC(=C[C@@H]31)COC(=O)O2
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C33H32O12
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C31H52O
C=C(CC[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C)C(C)C
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CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC
C52H100O6
CCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C
C26H33NO4
CC[C@@H](C)C[C@@H](C)/C=C(C)/C=C/C=C/C(=O)C1=C(O)NC(CC2=CC=C(O)C=C2)C1=O
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C27H32O14
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C18H21N5O3
O=C(CC[C@@H]1NC(=O)C2=CC=CC=C2NC1=O)NCCCN1C=CN=C1
C32H54O13
CCCCCCCCO[C@@H]1O[C@@H](C)[C@H](OC(=O)CCCCC)[C@@H](O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)[C@H]1O
C22H34O5
CO[C@H](CO)CCC1=CC=C(C[C@H]2C=C(C)[C@@H](O)C[C@@H]2[C@@](C)(O)CO)C=C1
C27H31N3O2
CCCCCCN1CC(=O)N2C(C3=CC=C(C)C=C3)C3=C(C[C@H]2C1=O)C1=CC=CC=C1N3
C31H46O4
C[C@@H]1C[C@@]2(OC(=O)[C@@H](C)[C@@H]2C)O[C@@H]2CC3=C(CC[C@@H]4C(C)(C)C(=O)CC[C@]34C)[C@]3(C)CC[C@H]1[C@@]23C
C22H27N3O2
CC[C@@H]1CN(C(=O)C2=CC=CC=C2)CC[C@H]1CC(=O)NCC1=CC=CN=C1
C55H90O6
CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\CCCC
C13H14ClNO3
COC(=O)[C@@H](O)[C@@H](C)C1=CNC2=CC=C(Cl)C=C12
C55H97N9O16
CCCCCCCC[C@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)NC1C(=O)NC(C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)C(=O)NC(C(C)CC)C(=O)OC1C
C41H40ClN3O10
COC1=CC=C(C2=C(CC(=O)NCCC(=O)N3C[C@H]4C[C@@H](C3)C3=CC=CC(=O)N3C4)C3=C(C[C@@H](C)[C@]4(OC5=C(Cl)C(OC)=CC(OC)=C5C4=O)C3=O)O2)C=C1
C15H16O9
O=C1C=CC2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)=C(O)C=C2O1
C18H23N3O4S
CC1=CC=C(S(=O)(=O)CC2=NOC([C@@H]3C[C@@H](O)CN3CC3CC3)=N2)C=C1
C50H88O2
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)[C@H]2CC=C2[C@@H]4CC(C)(C)CC[C@]4(C)CC[C@]23C)C1(C)C
C8H10O4
O=C1C[C@H]([C@H]2CCCO2)C(=O)O1
C49H51N13O9S6
C/C=C(\NC(=O)C1=CSC(C2=CSC(C3=CC=C4C5=NC(=CS5)C(=O)N[C@@H]([C@@H](C)O)C(=O)N/C(=C\C)C5=NC(=CS5)C(=O)N[C@@H](C(C)C)C5=NC(=CS5)C(=O)N[C@@H]([C@@H](C)OC)C5=NC(=CS5)C4=N3)=N2)=N1)C(=O)NC[C@@H](C)O
C13H14N2O4
COC1=CC=CC2=C1C=CN2CC(=O)NCC(=O)O
C22H21N3O2
CC1=C(C(=O)C(=O)NCCC2=CNC3=CC=CC=C23)C2=CC=CC=C2N1C
C8H14O8
O=C(O)[C@@]1(O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O1
C55H58O16
COC1=CC=C([C@H]2C3=C4O[C@@H](C5=CC=C(OC)C(OC)=C5)[C@@H](O)[C@H](C5=CC=C(OC)C=C5OC)C4=C4O[C@H](C5=CC=C(OC)C(OC)=C5)[C@H](O)CC4=C3O[C@H](C3=CC=C(OC)C(OC)=C3)[C@H]2O)C(OC)=C1
C23H28O8
CCCC(=O)C1=C(O)C=C(OC)C(CC2=C(O)C(C)(C)C(=O)C(C(=O)CC)=C2O)=C1O
C16H25NO
C/C(NC1CCCCC1)=C1/C(=O)C[C@@H]2[C@H]1C2(C)C
C47H83O13P
CCCCCC=CCC=CCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O)OC(=O)CCCCCCCC=CCC=CCCCCC
C15H22BrClO4
CC1(C)C(=O)[C@@H](O)[C@H]2O[C@@]2(C)[C@]12C[C@H](Br)[C@@](C)(Cl)C[C@H]2O
C5H5N5
NC1=NC=NC2=CC=NN12
C16H24O6
CC(=O)OCCC(=O)[C@@H]1[C@H]2CC[C@H](O)[C@@H](O)[C@@H]2C=C[C@@]1(C)O
C17H24N2O6
COC1=CC=C(CNC(=O)C[C@@H]2O[C@H](CNC(C)=O)[C@@H](O)[C@H]2O)C=C1
C16H20O7
COC1=CC(O)=C2C(=O)[C@@H]3C[C@@H](O)[C@@](C)(O)C[C@H]3[C@H](O)C2=C1O
C25H42O5
CC(=O)OC[C@H](O)COC(=O)C[C@H](C)CC[C@@]1(C)C2=CCCC(C)(C)[C@@H]2CC[C@H]1C
C22H33N3O12
CC(=O)NC1=CC=C(NC(C)=O)C(N[C@H]2O[C@@H](CO)[C@@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)=C1
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C=C(OCC)OCC
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COC1=C(O)C=C2C[C@@H](C(=O)N[C@@H](CC(C)CO)C(=O)O)N(C(=O)C(N)CC3=CNC4=CC=CC=C34)CC2=C1O
C53H90O23
C=C(C)[C@@H](O)CC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C
C15H18O2
CC1=CC2=CC(C(C)C)=CC(CO)=C2C=C1O
C56H109NO15
CCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H]([C@H](O)CO)[C@H](O)[C@H]2O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCC
C35H54O13
C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
C58H98O22
C=CC(C)(O)CC/C=C(\C)C(=O)O[C@H]1[C@H](OC[C@H]2O[C@@H](OC3CCC4(C)C(CCC5(C)C4CCC4C(C(C)(O)CCC(O)C(C)(C)O)CCC45C)C3(C)CO)[C@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
C6H12N2S4
CN(C)C(=S)SSC(=S)N(C)C
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CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC
C44H84O6
CCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCC(C)CC)COC(=O)CCCCCCCCC(C)C
C57H100O6
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCCCCCCCCCC
C12H15Cl2NO2
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C68H108O4
CCCCCCCCCCCCCC(=O)O[C@@H]1CC(C)=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](OC(=O)CCCCCCCCCCCCC)CC2(C)C)C(C)(C)C1
C21H32O3
COC1=C(C(C)C)C=C2CC[C@H]3C(C)(C)CCC[C@]3(O)CC2=C1O
C17H28O3
C=C1OC(=O)/C(=C\CCCCCCCCCCC)[C@@H]1O
C50H96O6
CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC(C)C
C41H80O5
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCCCCC(C)C
C40H52N4O5
COC1=CC=C(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@H]2C(=O)N(CCCN2CCC(CC3=CC=CC=C3)CC2)[C@@H]4C(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)C=C1
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COC(=O)C1=CC=CC(NC(=S)NC[C@H]2C[C@@H]3CCN2C[C@@H]3C2=CC(C3=CC=C(N(C)C)C=C3)=NN2C)=C1
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O=C(C1=CC=CO1)N1C[C@H]2C[C@H](C1)C1=C(C3=CC=CS3)C=CC(=O)N1C2
C15H18O4
C=C1C(=O)O[C@@H]2C[C@@H](C)C3=CCC(=O)[C@@]3(C)[C@@H](O)[C@@H]12
C34H57N3O6
CC[C@H]1CCC[C@H](CC)C(=O)NCCC[C@H](CC)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](NC(=O)NCCC3=CC=CC=C3)[C@@H]2O)CC1
C38H66O13
CO[C@H]1[C@H](OC[C@@H]2O[C@@H](O[C@@H](CC[C@@H](C)[C@H]3C[C@@H](O)[C@@H]4[C@]3(C)CC[C@H]3[C@@]4(O)C[C@H](O)C4C[C@@H](O)CC[C@@]43C)C(C)C)[C@H](O)[C@H]2O)OC[C@@H](O)[C@@H]1O
C54H92O23
CC(C)=CCC[C@](C)(O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3C[C@@H](O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@]12C
C24H36O9
C[C@@H]1CC[C@@H]2[C@](C)(COC=O)[C@@H](OC=O)CC[C@]2(C)[C@@]12CC[C@](CCOC=O)(COC=O)O2
C79H92N4O10
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CC(=O)C[C@@]1(O)C(=O)N2C(C)(C)[C@@H]3CC4=CC=CC5=C4[C@@]4(O[C@@]1(O)[C@@]2(O)[C@H]34)C(=O)N5C
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C=C(C(=O)O)[C@@H]1CC[C@H](C)C2=C(C1)[C@]1(C)C[C@H]2C[C@@]1(C(=O)O)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2[C@H]1O
C21H40ClN5O10
NCCC(O)C(=O)N[C@@H]1CC(N)[C@@H](O[C@H]2OC(CN)CC(Cl)C2N)C(O[C@@H]2O[C@H](CO)C(O)C2O)C1O
C34H41NO16
CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(=O)[C@@H](C)[C@H](C)C4=NC=CC=C4C(=O)OC[C@]4(C)O[C@]1([C@H](O)[C@@H]4C(=O)[C@@H]2OC(C)=O)[C@@]3(C)O
C79H154O17P2
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
C17H20O4
C=C1[C@@H]2[C@@H]3OC(=O)C(=C)[C@H]3CCC(=C)[C@@H]2C[C@@H]1OC(C)=O
C46H78O2
CCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC=C3[C@@H]4CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]4(C)CC[C@@H]32)C1
C21H32O5
COC(=O)[C@@H]1CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3C[C@@H](O)[C@@]2(C=O)[C@@H]1C=O
C22H22O11
COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2OC=C(C3=CC=C(O)C=C3)C(=O)C2=C1O
C41H69N5O9
C=CCCC[C@@H]1OC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)C1(C)C
C20H19NO3
COC1=C2C=CC(C)(C)OC2=CC2=C1C(=O)C1=CC=CC=C1N2C
C49H94O6
CCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCC(C)C
C16H14N2O2
NC(=O)[C@@H]1CC2=CC=CC=C2N1C(=O)C1=CC=CC=C1
C21H25N3O4
CC(C)[C@@H]1N[C@@]2(C(=O)NC3=CC=CC=C32)[C@H]2C(=O)N(CC3CCCO3)C(=O)[C@@H]12
C41H74O5
CCCCCC=CCC=CCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCC=CCCCCCC
C19H22O10
COC1=CC(=O)OC(C2=C(C)C=C(O)C=C2O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1