Datasets:
BASF-AI
/
CoconutSmiles2NameBitextMining

Dataset card Data Studio Files
xet
 Community
formula
stringlengths
1
139
smiles
stringlengths
1
1.53k
C24H33N3O2
OC[C@@H]1[C@@H](CC2=CC=NC(C3=CC=CC=C3)=N2)[C@H](NCC2CCCCC2)C[C@H]1O
C21H30N6O
CCCCC1=CN(C[C@H]2C[C@H]3CCN2C[C@@H]3C(=O)NCC2=CC=CN=C2)N=N1
C22H31N5O6S
COC1=CC=CC(CC(=O)N[C@@H]2C[C@H](CN3C=C(CN4CCS(=O)(=O)CC4)N=N3)[C@@H](O)[C@H]2O)=C1
C19H26O5
C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)C(C)C)CC(C)=CCC[C@@]1(C)O[C@@H]21
C26H32O13
COC1=CC([C@@H]2O[C@@H](O)[C@@H]3[C@H]2[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)O[C@H]3C2=CC=C(O)C(OC)=C2)=CC=C1O
C19H20N4O4S
COC1=CC=C2N=C(NC(=O)CN3CCN(C(=O)C4=CC=CO4)CC3)SC2=C1
C18H17NO2
CC1=CC2=C(NC3=CC=CC=C32)C2=C1OC(C)(C)CC2=O
C26H35N5O2
CC(C)NC(=O)OC[C@H]1C[C@@H]2CC[N@@]1C[C@@H]2C1=CC(C2CCCC2)=NC(C2=CC=NC=C2)=N1
C54H104O6
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCC(C)C
C21H21Br2N7O5
NC1=NC=C([C@H]2OC3=CC=CC(C(=O)C[C@H](N)C(=O)O)=C3N[C@@H]2CNC(=O)C2=CC(Br)=C(Br)N2)N1
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COC1=C2OCOC2=CC2=C1[C@H](CC(=O)/C=C/[C@H]1C(C)=CCCC1(C)C)N(C)CC2
C20H21N3O2
CN1C([C@H]2CCN(C(=O)COC3=CC=CC=C3)C2)=NC2=CC=CC=C21
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C=C[C@H]1O[C@H]1/C=C/C#CC#CC#CC
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C16H24O5
CCCCCC[C@@H]1O[C@@H]2C3=C(O[C@@H]2[C@@H]1O)[C@H](O)CCC3=O
C22H21N3O3S
CSCC1=NC2=C(NC1=O)[C@@H](C)[C@@]1(C(=O)N(C)C3=CC=CC=C31)C1=C2C(=O)CC1
C40H78O13P2
CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCC
C13H19N5O11S
NC(=O)/C=C(/NC(=O)C(CO)NC(=O)C(O)CO)C(=O)N[C@H]1CN(S(=O)(=O)O)C1=O
C20H33N5O6
COC(=O)[C@@H](C)NC(=O)[C@@H]1CN(C(=O)C2CCNCC2)CCN1C(=O)N1CCOCC1
C6H13NO
COC[C@@H]1CCCN1
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CC(C)(C)C1=CC=C(C(=O)N[C@@H](CC2=CNC3=CC=CC=C23)C(=O)OCC(=O)C2=CC=C(Br)C=C2)C=C1
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CC1O[C@@H](OCC2O[C@@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)C(O)C(O)[C@H]2OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)[C@@H](O)[C@H]1O
C26H42O6
CCCCCC1=CC(CC[C@H](C[C@H](CCCCC)OC(C)=O)OC(C)=O)=CC(OC)=C1O
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C[C@H](N/C=C1/N=C(C2=CC=CC=C2)OC1=O)C1=CC=CC=C1
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C11H19NO9
CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(O)(C(=O)O)C[C@@H]1O
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CCC1=CC(=O)OC2=C(C)C(OC(C)C(=O)N[C@H](C(=O)O)C3=CC=CC=C3)=CC=C12
C21H22N4O3
CN(C)C1=CC=C(C(=O)N2CCN3C(=O)C4=CC=CC=C4NC(=O)[C@H]3C2)C=C1
C15H26O3
C[C@H]1[C@@H](O)C(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CO
C52H100O6
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCC
C26H16N2O7
O=C1[C@H]2[C@@H](C3=CC=CC=C3)OC3(C(=O)C4=CC=CC=C4C3=O)[C@@H]2C(=O)N1C1=CC=CC([N+](=O)[O-])=C1
C21H14
C1=CC2=CC=CC3=C(C2)C(=C1)C1=CC=CC2=CC=CC3=C21
C20H22O8
CCO[C@@]12CC(=O)C(C(C)=O)=C(O)[C@]1(C)C1=C(O)C(C(C)=O)=C(O)C(C)=C1O2
C24H46O5
CCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCC
C30H48O6
C[C@H]1[C@@]2(O)OC[C@@]13[C@H](O)C[C@H]1[C@@](C)(CC[C@@]4(C)[C@@H]5C[C@](C)(C(=O)O)CC[C@]5(C)CC[C@]14C)[C@@H]3C[C@H]2O
CH4N6
NC1=NN=NN1N
C16H28BrNO2
CCCC[C@H](Br)C(=O)OC[C@@H]1CCCN2CCCC[C@H]12
C30H38O9
CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2C[C@@H](OC(C)=O)[C@]2(C)[C@@H](C4=COC(=O)C=C4)[C@@H](OC(C)=O)[C@H]4O[C@]342)C1
C31H32N4O4
CC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N(C)[C@@H](CC1=CC=CC=C1)C(=O)N/C=C/C1=CNC2=CC=CC=C12
C23H28N2O6
COC/C=C1\C[N@+]2([O-])[C@H]3C[C@@]45C(=NC6=C(OC)C=C(OC)C(OC)=C64)OC[C@H]3[C@H]1C[C@@H]52
C15H22O3
C=C1C=C[C@H]2[C@H](O)[C@@H](C)CC[C@@H]2[C@H]1C(=O)CCO
C60H116O6
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC(C)C
C14H26N4O4S
CC(C)NC(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NS(C)(=O)=O)CN12
C30H22O10
O=C1C2=C(O)C=C(O)C=C2O[C@H](C2=CC=C(O)C=C2)[C@H]1[C@H]1C(=O)C2=C(O)C=C(O)C=C2O[C@@H]1C1=CC=C(O)C=C1
C33H40O20
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
C21H28N6O3S
COC1=CC=CC(C2=NN=NN2[C@@H]2CO[C@@H]3[C@@H]2OC[C@@H]3NC(=S)NC2CCCCC2)=C1
C59H110O6
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
C27H27NO7S
CCCC[C@H](NS(=O)(=O)C1=CC=C(C)C=C1)C(=O)OC1=CC=C2C(=C1)OC(=O)C1=CC(OC)=CC=C12
C27H30O16
O=C1C=C(C2=CC=C(O)C(O)=C2)OC2=CC(O[C@@H]3O[C@H](O)[C@@H](O)[C@H](O)[C@@H]3CO[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)=CC(O)=C12
C15H18O2
C=C(C)C1=C(CC=C(C)C)C=CC(=O)C(O)=C1
C37H51N7O8S3
C[S@H+]([O-])CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC[S@@H+](C)[O-])NC(=O)C2=CSC(=N2)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]2CCCN2C1=O
C44H52N2O18
CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(=O)C3=CC=CN=C3)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)C1=CC=CN=C1[C@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(=O)C(C)C)[C@@H]2OC(C)=O)[C@]4(C)O
C20H31NO12
COCC1=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)C=NC(C)=C1O
C31H26ClNO6S
CC1=C(CC(=O)N[C@@H](CSCC2=CC=CC=C2)C(=O)O)C(=O)OC2=C(C)C3=C(C=C12)C(C1=CC=C(Cl)C=C1)=CO3
C37H30O14S
CC1=CC(=O)OC2=CC(O[C@H]3O[C@@H](COS(=O)(=O)O)[C@H](OC(=O)C4=CC=CC=C4)[C@@H](OC(=O)C4=CC=CC=C4)[C@@H]3OC(=O)C3=CC=CC=C3)=CC=C12
C21H26O9
C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC(=O)C3=C(C)C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]12
C17H22O7
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(C)=O)CC(=C)[C@H](OO)CC[C@@]1(C)O[C@H]21
C24H30N4O3
CCOC(=O)NC1=CC=C2CCC3=CC=CC=C3N(C(=O)CN3CCN(C)CC3)C2=C1
C30H36NO5
COC1=C2OCOC2=CC2=C1[C@@H](C#C[C@]1(C)CC[C@H]3[C@H](O1)C1=CC=CC=C1OC3(C)C)[N+](C)(C)CC2
C29H38O11
COC(=O)[C@H](O)[C@H]1C(C)(C)[C@H](OC(C)=O)[C@]2(O)C[C@@]34O[C@]2(O)[C@]1(C)[C@H]3CC[C@]1(C)[C@H]4CC(=O)O[C@H]1C1=COC=C1
C41H30O28
O=C(O)C1=CC(O)=C(O)C(OC2=C(O)C(O)=C(O)C=C2C(=O)O[C@@H]2[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3O)[C@@H]3OC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)OC[C@H]3O[C@H]2O)=C1
C13H20N2O
C[C@@H](O)CN1CCCC[C@@H]1C1=CC=CN=C1
C25H32N6O2S
O=C(C[C@@H]1CCNC[C@@H]1CC1=NOC(CN2CCN(C3=CC=CC=C3)CC2)=C1)NC1=NC=CS1
C25H20O9
CCOC(=O)C1=C(C2=CC=C(OC)C(OC)=C2)C(=O)C2=CC=C(OC(=O)C3=CC=CO3)C=C2O1
C8H7IO2
COC(=O)C1=CC=CC=C1I
C15H24
C=C(C)[C@@H]1C/C=C(/C)CC/C=C(\C)CC1
C22H27BrN2O2
COC1=CC=C([C@@H](CNC(=O)C2=CC=CC=C2Br)N2CCCCCC2)C=C1
C11H14N2O5
CN(O)C(=O)OCCNC(=O)OC1=CC=CC=C1
C29H40O6
C=CC(C)(CC/C=C(\C)CC/C=C(\C)[C@H](O)C(=O)C=C(C)C)OC1=CC=C(O)C=C1CC(=O)OC
C9H10O4
COC1=C(C)C(=O)OC(C(C)=O)=C1
C20H19NO4
COC1=CC=C(C(=O)C2=NC=C(C)C3=CC(OC)=C(OC)C=C23)C=C1
C10H20O3
CC(C)(O)[C@@H]1CC[C@](C)(O)C[C@H]1O
C14H17N3O4
NC(=O)C1(NC(=O)C2=CC=C([N+](=O)[O-])C=C2)CCCCC1
C16H18O3
COC1=C(CCCC2=CC=CC=C2)C=CC(O)=C1O
C32H52O4
COC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](OC)[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
C29H48O
CC[C@H](/C=C/[C@@H](C)[C@H]1CCC2=C3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C
C15H24O3
CC(C)(O)[C@@H]1CC[C@@]2(C)[C@@H]3C1[C@@H]1[C@H]([C@H]3O)[C@@]12CO
C20H28O6
C[C@@H]1C[C@H]2OC(=O)[C@@]3(C)C(=O)CC[C@@](C)([C@@H]23)[C@@]12CC[C@@]1(CO[C@H](O)C1)O2
C58H77N5O8S2
CC(=O)O[C@H]1C[C@@H](O)CC[C@]23C#C[C@@H]4C[C@@H]5C#CC(CNC[C@]6(C5)C[C@H](CCN6)OC5=C(O)C=C(C(O)O)C(=C5)C[C@@H]41)SSC[C@@]1(C[C@@]45CCC[C@@H]4C=C4CC[C@H]6CCC[C@@]61[C@H]4C5)NC(=N)N[C@@H]2C=CC[C@@H]3O
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CCOC(=O)C1=CC2=CC(C3=C(C)OC4=CC(O)=CC=C4C3=O)=CC=C2O1
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COC1=CC=C(CN2C[C@H]3CN(C(=O)NCC4=CC=CC=C4)CCN3C2=O)C=C1
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C14H24O4
C[C@@H]1CCCCC[C@H](O)CC[C@H](O)/C=C/C(=O)O1
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C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/NC(=O)C3=C(C(=O)NC4=CC=CC=C4)N=CN3)[C@]1(O)CC[C@H]2C1=CC(=O)OC1
C16H12N2O3
CN1C(=O)[C@@]2(NC(=O)C3=CC=CC=C3O2)C2=CC=CC=C21
C10H22N2O4S
CCN(CC)C[C@@H]1OC[C@H](NS(C)(=O)=O)[C@H]1O
C28H30O12
CC1OC2CC(O[C@H]3CC[C@H](O)[C@H](C)O3)C1(O)C1=C2C(O)=C2C(=O)C3=C(C(=O)C2=C1O)[C@H](C)OC1CC(=O)OC31
C17H25N5O2
CCCN1CCC[C@H]1C1=NC(C2=CC=C(NCCOC)N=C2)=NO1
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COC1=CC(O)=C2C(=O)[C@H](CC3=CC=C(O)C=C3)COC2=C1OC
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CCCCCCCCCCCCCCCCCCCCCCCCCC1=CC(=O)C2=C(O)C(C)=C(O)C(C)=C2O1
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COC(=O)C1=C(COC(=O)C2=C(C)C=C(O)C(C=O)=C2O)C=C(O)C(C)=C1O
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COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
C5H3NO5
O=C(O)C1=CC=C([N+](=O)[O-])O1
C15H26O
C=C[C@@](C)(O)CC1C=C(C)CC[C@@H]1C(C)C
C63H104O6
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC
C18H19Cl2NO3
COC1=CC=C(CNC(=O)CCCOC2=CC=C(Cl)C=C2Cl)C=C1
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C=C1OC(C)(C)[C@H](Br)C[C@]1(O)[C@H]1CC[C@](C)(Cl)[C@@H](Br)C1
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CC[C@H](C)C1/N=C(/O)[C@H](C(C)C)N(C)C(=O)[C@@H]2C[C@@]3(O)C4=CC=CC=C4N[C@H]3N2C(=O)CN(C)C(=O)[C@H]([C@@H](C)CC)N(C)C(=O)C(C(C)C)/N=C(/O)[C@@H](O)N(C)C(=O)C([C@@H](C)[C@H](C)O)N(C)C(=O)C(C(C)(C)O)N(C)C(=O)CN(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O
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C23H23BrN4O4
COC(=O)C1=C(NC(=O)CN2CC3C[C@H](C2)CN2C3=CC=CC2=O)C2=CC(Br)=CC=C2N1