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BASF-We-Create-Chemistry
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CoconutSMILES2FormulaPC

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chemistry
coconutdb
SMILES
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formula
stringlengths
2
21
smiles
stringlengths
4
474
label
int64
0
1
C26H23N5O4
CC1=CC(C)=CC(NC(=O)[C@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(CCN2CCCCC2)[C@@H]4C(=O)NC2CCCCC2)=C1
0
C96H154Cl3N5O42
C[C@H](O)[C@H](C)CC[C@H](O)[C@H](O)[C@H](C)CO
0
C17H22O
C=CCCCCC[C@@H](O)/C=C/C#CC#C/C=C/C
1
C28H40O8
CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC)OC(=O)CCCCCCCCCC
0
C21H32O6
COC[C@H]1C(=O)O[C@@H]2[C@@H]1C[C@H]1O[C@]1(CO)CCC=C(C)CC/C=C(\C)[C@H]2O
1
C51H98O6
CCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC(C)C
1
C17H21N5O3
CN(C)CCNC(=O)C(=O)NC1=CC=C(C(=O)C2=NC=CN2C)C=C1
1
C60H116O6
CCC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC(C)C
1
C37H56O14
CC(=O)O[C@H]1C[C@]2(O)C3CC[C@@H]4C[C@@H](OC5CC(O)C(O[C@@H]6OC(CO)[C@@H](O)C(O)[C@@H]6O)C(C)O5)CC[C@]4(C)C3CC[C@]2(C)[C@H]1C1=CC(=O)OC1
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C27H30O14
OC[C@@H]1O[C@H](OC2=CC(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)=C3C=CC(C4=CC=C(O)C=C4)=[O+]C3=C2)[C@@H](O)[C@H](O)[C@H]1O
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C31H38O12
CC(=O)O[C@H]1C(=O)[C@@]2(CO)[C@H]([C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](O)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
1
C27H39N5O3S
CC1(C)C[C@H](O)[C@]2(C)[C@@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
0
C25H38O2
CCCC[C@@H](CC)CC[C@H](CC(C)C)OS(=O)(=O)O
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C54H76N8O10
C=CC(C)(C)N1C=C(C[C@@H]2NC(=O)[C@H](CC=CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[C@H](C)C(=O)O)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC3=CC=C(O)C=C3)NC(=O)[C@H](CC(C)C)N(C)C2=O)C2=CC=CC=C21
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C46H84NO7P
C/C=C1\CN2[C@@H]3C[C@@H]1[C@](CO)(C(=O)OC)[C@@H]2C[C@H]1C2=CC=CC=C2N[C@@H]31
0
C55H100O6
CCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC
1
C17H18O5
COC1=C[C@@]2(C=CC1=O)CCCC1=C2C=C(O)C(O)=C1OC
1
C34H34N2O4
CCC(=O)NCC1=NOC([C@@H]2CCC(=O)N2CCOC)=N1
0
C36H58O10
CCCCC[C@@H](O)[C@@H](CCCCC)C(=O)CCC1=CC=C(O)C(OC[N+]2=CC3=C(CC4=CC=CC(C(N)N)=C4)C=NC3=C2)=C1
0
C22H32O5
CC/C=C\C[C@H](O)/C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)C/C=C\CCC(=O)O
1
C35H67N3O6S
CC(C)[C@@](CO)(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@@H](NCCCNCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)O
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C26H31N7O3
COCC(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OCC(N)=O
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C20H35BrO2
CO[C@H]1C[C@@]2(CC[C@@]3(O2)[C@H](C)C[C@H]2OC(=O)[C@@]4(C)C(=O)CCC3(C)C24)CO1
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C21H22O5
CCCCC[C@H]1C=C[C@@H](CCCC[C@@H]2CC[C@H](C3=CC(C4=CC=CC=C4)=C(C4=CC(O)=CC(O)=C4CC4=CC=CC=C4)N3)[C@@H]3C[C@@H](CC4=CC=NC(N)=C4)C[C@]3(O)[C@@H](CNC)C[C@H](O)[C@@H]2C(=O)O)[C@H](O)C1
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C20H22O6
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C32H36N2O3
O=C(O)[C@H](O)CC1=CC=C(O)C(O)=C1
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C20H26N2O
CC[C@]12CCCN3CCC4=C([C@H]31)N(C1=CC=CC=C41)[C@@H](OC)C2
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C15H16O4
C[C@@H]1COC2(C[C@@H]1OC(=O)C1=CC=CC=C1)OC1C[C@H](C(=O)O)C[C@@H](O)[C@@]1(O)C2=O
0
C15H26O2
CCC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C
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C34H38O16
CC1=CC(C)=CC(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(C2CCCCCCC2)[C@@H]4C(=O)NC2CCCCC2)=C1
0
C28H34O8
OC1=CC=CC=C1CC1=CC=C(CC2=C(O)C(CC3=CC=CC=C3O)=C(O)C3=C2OC(C2=CC=CC=C2)=C[C@H]3O)C(O)=C1
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C8H14O
CC1=C(C)C(=O)O[C@@H]([C@@](C)(O)[C@]2(O)C[C@H](O)[C@@]3(O)[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1
0
C17H12O7
COC(=O)C1=C(C)C2=C(C(=O)C3=CC=CC(O)=C3C2=O)C(O)=C1O
1
C30H36N2O4
CC1=CC(OCC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@@H]32)=C2C3=C(CCC3)C(=O)OC2=C1
1
C30H50O2
C[C@H]1C(=O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@]2(CO)[C@@H]3CC(C)(C)CC[C@]3(C)CC[C@]12C
1
C21H32O8
CC1=CC(=O)[C@]2(C)[C@@H]3O[C@@H]3[C@@H](C(C)(C)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2CC1
1
C19H25N5O2
COC[C@@H]1C[C@H](N2C=C(NC(=O)C3CC3)C=N2)CN1CC1=CC=NC=C1
1
C16H22O6
C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4C[C@@H](O)[C@]3(C)[C@H]1[C@@H]2C
0
C23H25NO6S
CC[C@@H](C)[C@H](NS(=O)(=O)C1=CC=C(C)C=C1)C(=O)OC1=CC=C2C(C)=CC(=O)OC2=C1
1
C35H42O12
CC(C)[C@@](O)([C@@H]1C[C@@H]([C@H]2[C@@H](O)C[C@H]3C4=CC[C@H]5C[C@@H](O[C@@H]6O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]6O)CC[C@]5(C)[C@H]4CC[C@]23C)C(=O)O1)[C@@H](C)O
0
C36H45N9O8
N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC=O)CNC(=O)/C=C/[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)C1=O
1
C46H82O21
CCCC[C@H](CCC[C@H](O)[C@H](O)CCCCCCCCCCCCCC[C@H](O)C(=O)O)OC1OCC(O)C(O)C1OC1OCC(O)C(O)C1OC1OC(COC(C)=O)C(OC(C)=O)C(O)C1O
1
C20H22N4O4
CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCC(C)CC
0
C30H42O5
CC(C)=CC(=O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C(=O)[C@@H]4O[C@]45[C@@H](CCC(=O)C5(C)C)[C@]3(C=O)CC[C@]12C
1
C10H18N2O2
COC1=CC=C2C=C1OCC1=CC3=CC=C(O)C(=C3C=C1)CC#CO[C@]1(CC[C@@H](CCCCC3=CC=CC(NC[C@H](C)O)=C3)CC1)CC(=O)CC2
0
C20H20O5
C/C=C(/C)C(=O)O[C@@H]1CC2=C3O[C@@]1(C)[C@H](CC1=CN=C4N[C@H](C)C=CC4=C1)C[C@@H]1CCC4=CC=C(O)C=C4[C@@H](CO)[C@@H](C4=CC=NC(N)=C41)C3=C1OC(CO)=CC(=O)C1=C2O
0
C21H20O12
O=C1C(O[C@@H]2O[C@H]([C@H](O)CO)C(O)[C@@H]2O)=C(C2=CC=C(O)C=C2)OC2=C(O)C(O)=CC(O)=C12
1
C31H52O2
C=C(CC[C@](C)(O)[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
1
C57H57N3O21
CCC1=NC2=C(C=C1[C@H]1C=C3CC4=C(C#CC[C@]5(O)[C@H](O)[C@@H](O)[C@@]3(OC3=CC6=C(C(O)=C31)C(=O)C=C(C1=CC(O)=C(O)C(CCO)=C1)O6)O[C@@]51CC#C[C@]3(C(=O)O)O[C@](CCCO)(OC1=O)[C@H](O)[C@@H](O)C3(O)O)C=CN4)[C@H](C)CCN2
1
C22H29NO3
CC=C[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@H]2[C@]1(C)C(=O)C1=C(O)C(=CC)NC1=O
1
C15H26O2
CNC[C@H]1C#CC2NC3=C(C=CN3)CC3=CC(=CC=C3[C@@H](CCC3=CC=CC=C3)[C@@H]1O)[C@@H](O)C1=C(O)C(OC3CCCC3)=CC(=C1)CCC(=O)[C@@H](CCO)C(=O)[C@H]1C2=CC2=C(C=CN2)[C@@H]1C[C@]1(O)C=CC2=C(O)C=CC=C2CC1
0
C39H60O15
C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5C[C@@H]6O[C@@]7(OC[C@H](CO)C[C@@H]7O)[C@@H](C)[C@@H]6[C@@]5(C)C(=O)C[C@@H]43)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
1
C21H20O10
CC1=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C2C(=O)C3=C(O)C=C(O)C=C3C(=O)C2=C1
1
C52H57N3O8S2
C=C(C)[C@H]1CC[C@]2(C)C[C@H]3[C@](C)(CC[C@@H]12)[C@H]1CC[C@]3(C)O1
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C64H124O6
C=C(C)[C@@H]1CC[C@]23O[C@H]2[C@H](C[C@]2(C)O[C@@H]2C2=CC(C=O)=C(C1)O2)OC3=O
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C15H22N4O4
C[C@]1(C(=O)O)C[C@](C)(C(=O)O)C[C@@](C)(C(=O)O)C1
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C57H96N6O18
CC[C@H](C)[C@@H]1OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H]([C@@H](C)CC)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CC(C)C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC1=O
1
C22H18O5
CC[C@@H](C)C(=O)C1=C(O)C2=C(OC(=O)C=C2C2=CC=CC=C2)C2=C1OC=C2
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C20H32O3
COC1=CC(C2=C(OC)C(=O)C3=C(O)C=C(OCC=C(C)C)C=C3O2)=CC=C1O
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C83H152O17P2
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC
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C12H22O4
COC(=O)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)NC2=CC=C(OC)C=C2)CN1C(=O)C1=CC=CN1C)C(C)C
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C21H19N3O3
CC(=O)O[C@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]4[C@H]3C/C(=N\O)[C@@]2(OC(C)=O)C1
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C29H46N6O9S
C[C@@]12C=C[C@@]3(O1)[C@H](C(=O)N1CCCO[C@@H]13)[C@H]2C(=O)O
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C8H16O6
CO[C@@H]1[C@H](O)[C@H](OC)[C@@H](O)[C@H](O)[C@H]1O
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C20H26N2O6S2
C[C@H]1CSC2=CC=C(S(=O)(=O)CCC(=O)N3CCC4(CC3)OCCO4)C=C2NC1=O
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C27H48O2
COC1=C(OC(C)=O)C=C2C(=O)O[C@H]3[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]3C2=C1OC(C)=O
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C16H18N2O4S
CC1(C)S[C@@H]2[C@H](NC(=O)CC3=CC=CC=C3)C(=O)N2[C@@H]1C(=O)O
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C20H16O5
O=C1CC[C@H]2O[C@H]3CC(=O)C1[C@@H]2C31OC2=CC=CC3=CC=CC(=C23)O1
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C18H22O8
COC1=CC=C(/C=C/C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](O)[C@H](O)O[C@H]2C)C=C1
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C50H96O6
CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)CC
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C25H34N4O4
O=C(O)C[C@@H]1CCN(C(=O)C2CC2)C[C@@H]1CCN1CCC(N2C(=O)NC3=CC=CC=C32)CC1
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C35H39N7O9
C=C(C[C@]12C[C@H](C)C[C@H](O1)[C@@H]1O[C@@]3(C[C@@H]1O2)NC[C@@H](C)C[C@H]3C)[C@H]1O[C@@](O)([C@@H](O)[C@@H]2C[C@H]3C[C@H](C)[C@]4(CC[C@]5(C=CC[C@@H](/C=C/CCC(=O)O)O5)O4)O[C@H]3O2)[C@H](C)C[C@@H]1C
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C22H22O10
CC(=O)O[C@@H]1C[C@@H](C)O[C@]2(O[C@H](CC(=O)O)CC3=C2C(=O)C2=C(O)C=CC=C2C3=O)C1O
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C16H26N4O2
C[C@H](CCC=C(CO)CO)[C@H]1C[C@H](O)[C@@]2(C)C3=CCC4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C
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C25H16ClNO3
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C20H34O5
CCCCC[C@H](O)/C=C/[C@H]1[C@@H](C/C=C/CCCC(=O)O)[C@@H](O)C[C@H]1O
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C30H38O7
C[C@]12CC[C@H](OS(=O)(=O)O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
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C25H38O7
CC[C@@H](C)[C@H]1C=C[C@H]2[C@H](OC(=O)C/C(C)=C\C(=O)O)[C@H](O)C[C@@H](C)[C@@H]2[C@@]1(C)C(=O)CCO
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C11H16O4
C=C[C@@H](O)[C@@H]1O[C@@H]1/C=C/[C@@H]1O[C@@H]1[C@H](C)O
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C23H26N6O2
CCNC1=CC(O[C@@H]2O[C@H]([C@@H](O)OC(=O)C3=CC(OC)=C(O)C(OCCC4=CC=CC=C4)=C3O)[C@@H](O)[C@H](O)[C@H]2O)=C(OCNC(=N)NCCCCO)C=C1C(=O)O
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C25H26O4
CC1=C2[C@H]3OC(=O)[C@H](CN4C[C@H](C)O[C@@H](C)C4)[C@@H]3CC[C@@]2(C)C=CC1=O
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C22H34O5
C=C1[C@@H]2CC[C@H]3[C@]4(C)CC[C@@H](O)[C@](C)(COC(C)=O)[C@H]4C[C@@H](O)[C@]3(C2)[C@@H]1O
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C29H32O9
CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CC=CC=C1)N1C(=O)NC2=CC=CC=C2C1=O)C(=O)O
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C13H16O5
C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
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C22H31NO7
CC[C@@H](O)[C@@H]1CC[C@H]2O[C@@]34CCC[N+]1([O-])[C@@H]2[C@H]3[C@H](C)/C(=C1\OC(=O)C(C)=C1OC)O4
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C27H23NO6
OC[C@@H]1N2CCC(CC2)C1(O)O
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C16H15N3O2
O=C(NCCC1=CC(Br)=C(O)C(Br)=C1)[C@@H](O)CC1=CC=C(O)C(Br)=C1
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C29H26N4O3
C=C(C)C(=O)O[C@H]1C/C(C)=C\C(=O)/C=C(C)/C=C2/OC(=O)C(COC(C)=O)=C21
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C26H37NO3
COC1=CC=C(CNCC[C@@]2(C3=CC=C(C)C=C3)CCO[C@H](C(C)C)C2)C=C1OC
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C21H22O12
C[C@@H]1O[C@@H](O[C@@H]2C(=O)C3=C(O)C=C(O)C=C3O[C@H]2C2=CC(O)=C(O)C(O)=C2)[C@@H](O)[C@H](O)[C@H]1O
1
C29H48
O=C(O)C1=C/C(=C/C=N\CCC2=CC=C(O)C(O)=C2)C[C@@H](C(=O)O)N1
0
C35H40O7
COC1=CC=C(/C=C/C(=O)O[C@@H]2[C@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@@H](O[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@H]3O)[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)(C(=O)O)[C@@H]6CC[C@@]5(C)[C@]3(CO)CC4)O[C@@H]2C)C=C1
0
C31H34O6
CC1=C2O[C@H](C3=CC=CC=C3)CC(=O)C2=C(O)C2=C1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]2CC(C)C
1
C20H22O7
CC(C)=CCC[C@](C)(O)CCC[C@](C)(O)CCC[C@](C)(O)CCC[C@](C)(O)CCC[C@](C)(O)CCC[C@@](C)(O)[C@H](O)CC/C(C)=C/CC/C(C)=C/CO
0
C45H45N3O16
CCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C
0
C27H38O3
CC(C)=C/C(C=O)=C(/C)CCC/C(C)=C/CC[C@]1(C)CCC2=CC(O)=CC(C)=C2O1
1
C42H54O12
C/C=C(\C)C(=O)O[C@@H]1[C@]2(OC(=O)CCCC)C=C3C4=CC(=O)O[C@@H](C5=COC=C5)[C@]4(C)CC[C@@H]3[C@@]3(C)[C@H](C[C@]1(C)[C@H]3[C@@H](OC(=O)CCCC)C(=O)OC)O2
1
C30H40O7
CC1=CC[C@@H]([C@@H](C)[C@@H]2CC=C3[C@@H]4CC[C@H]5C(C)(C)O[C@@H]6CC(=O)O[C@@]65C[C@@]4(OC=O)CC[C@@]32C)OC1=O
1
C16H12O8
COC1=C(O)C(C)=C(O)C2=C1C(=O)C1=CC(O)=C(O)C(O)=C1C2=O
1
C10H10N2O3
N#CC1=C2N=C(NC3=CC=CC=C3)N=C(NCCC3=CN=CN3)N2N=C1
0
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CoconutDB SMILES to Formula Pair Classification

This dataset contains pairs of SMILES strings (both isomeric and canonical) and their corresponding molecular formulas, with labels indicating whether they refer to the same chemical entity. A label of 1 means the SMILES string and the molecular formula correspond to the same entity, while a label of 0 indicates they do not. The dataset is sourced from CoconutDB and provides valuable information for tasks involving chemical entity matching and molecular formula analysis.

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Number of rows:
4,000

Collection including BASF-We-Create-Chemistry/CoconutSMILES2FormulaPC