Datasets:
BASF-AI
/
CoconutSmiles2NameBitextMining

Dataset card Data Studio Files Community
formula
stringlengths
1
139
smiles
stringlengths
1
1.53k
C28H44O2
C[C@H](/C=C/[C@H](C)[C@H](C)CO)[C@H]1CC[C@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
C22H36O4
CC(=O)O[C@@]1(C)CC[C@H](O)[C@@]2(C)CC/C(C(C)C)=C\C=C(/C)CC[C@H]1O2
C16H20O5
COC1=CC(O)=C2C(=O)C[C@@]3(CC2=C1)C[C@@H](O)C[C@H](C)O3
C30H50O3
C[C@H]1C(=O)CC[C@@H]2[C@]1(C)C[C@@H](O)[C@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3CC(C)(C)CC[C@]3(C)CC[C@]12CO
C26H40N6O3
COC1=CC(CN2CCC3(CC2)CC(=O)N2C[C@@H](N(C)C4CCN(C)CC4)C[C@H]2C(=O)N3)=CC=N1
C36H43N3O8
CC[C@@H](C)[C@H](NC1=CC=C2C(=CC1=O)[C@@H](NC(C)=O)CCC1=CC(OC)=C(OC)C(OC)=C12)C(=O)NCC1COC2=CC=CC=C2O1
C21H22O10
C[C@H]1O[C@@H](O[C@H]2C(=O)C3=C(O)C=C(O)C=C3O[C@H]2C2=CC=C(O)C=C2)[C@@H](O)[C@@H](O)[C@@H]1O
C20H34O2
C=C[C@@]1(C)CC[C@@H]2[C@]3(C)CC[C@@H](O)C(C)(C)[C@H]3CC[C@]2(C)O1
C33H53NO5
CCO[C@@]1(CC[C@@H](C)CNC(C)=O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C
C60H93N3O9
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C30H48O2
CC1(C)[C@H](O)CC[C@]2(C)C3=CC[C@@]4(C)[C@@H]5C[C@](C)(CO)CC[C@]5(C)CC[C@]4(C)C3=CC[C@@H]12
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CC1=COC2=CC3=C(C=C12)C1=C(CCCC1)C(=O)O3
C14H16O4
COC(=O)[C@]1(C)CCC2=CC(OC)=CC=C2C1=O
C36H70NO8P
CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCC
C15H18O8
CC(C)(C)[C@@]1(O)C[C@@H]2OC(=O)C[C@@]23C(=O)O[C@H]2OC(=O)[C@@H](O)[C@]231
C54H104O6
CCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCC(C)C
C30H37NO5
CC(C)C1=CC23CCC4[C@](C)(CCC[C@@]4(C)C(=O)O)C2CC1[C@H]1C(=O)N(C2=CC=C(O)C=C2)C(=O)[C@H]13
C29H34O15
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C20H18Br4N2O7
COC1=C(Br)[C@@H](O)[C@]2(C=C1Br)CC(C(=O)NCCCOC1=C(Br)C=C(C(=O)O)C=C1Br)=NO2
C12H12N2O3
O=C1NC2=CC=CC=C2C(=O)N2CC[C@@H](O)[C@@H]12
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CCCCCCCCCCC(=O)OC1=CC=C2C=C(OC[C@H](O)CN)[C@@H](C3=CC=C(O)C=C3)OC2=C1
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C21H36O7
CCCCCCC[C@@H]1C[C@H](O)[C@H](O)/C=C\[C@@H](OC(=O)[C@@H](C)[C@H](C)O)CC(=O)O1
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C[C@@H]1CC(=O)[C@@H]2CC(CO)=CCC[C@H]2[C@@]1(C)CC/C(=C/CO)CO
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CCOC1=CC=C(CCN2[C@H](C3=CC=CC=C3)[C@H](CC)N3[C@H]4C(=O)N(C)C(=O)N(C)[C@H]4N[C@@H]23)C=C1OCC
C29H46O8
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C18H18O6
COC(=O)C1=C(C)C2=C(OCC3=C(O)C=C(C)C=C3O2)C(C)=C1O
C26H32N2O3
CC1(C)C[C@](CC(=O)N2C[C@H]3C[C@@H](C2)C2=CC=CC(=O)N2C3)(C2=CC=CC=C2)CCO1
C28H37NO4
C=C1[C@@H](C)[C@H]2[C@H](CC3=CC=C(O)C=C3)NC(=O)[C@]23[C@H](O)/C=C\[C@@H](C)C[C@@H](C)C/C=C\[C@H]3[C@@H]1O
C32H52O2
C=C(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@H](C)[C@@H](OC(C)=O)CC[C@@]45C[C@@]35CC[C@]12C
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C68H108O8
CCCCCCCCCCCCCC(=O)O[C@H](CC(C)=O)CC(C)(C)C(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=O)C(C)(C)C[C@@H](CC(C)=O)OC(=O)CCCCCCCCCCCCC
C41H42N6O8
CC1=CC(=O)C2=C(O)C3=C(C=C2O1)OC(C)(C)[C@H](OC(=O)[C@@]1(CCCCO)O[C@@H]1CCC1=CC(N)=NC(C2=CC(N)=NC(C[N+]4=CC5=NC=CC5=C4)=C2)=C1)C3
C52H66O8
C[C@@H](O)C1=CC2=C[C@@H]3[C@@H](C=C2C(C=O)=C1)CC[C@@]12CC[C@@H]4[C@@]5([C@H](O)CO)CC=C[C@H](C[C@@H]5O)[C@@]34[C@H]1C(=O)C=C1[C@H]3CC(C)(C)C[C@]45CCC[C@H]4C=C[C@](O)(C[C@]12C)[C@]35CO
C15H18O3
CC(C)=CC(=O)C[C@H](C)C1=CC=C(C(=O)O)C=C1
C20H30O4
CC1=C[C@@H]2OC(=O)[C@]3(C)CCC[C@](C)([C@H]1CC[C@H](C)CC(=O)O)[C@H]23
C19H28O2
C[C@@]12CC[C@H]3[C@H](CC[C@H]4CC(=O)CC[C@@]43C)[C@@H]1CC(=O)C2
C27H31NO11
CC(C)CCN[C@H](O)[C@]1(O)[C@H](OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O
C42H46O5
C=C1[C@H]2[C@@H](CO)C[C@]3(C(=O)CCC4=CC=CC5=C4CC[C@@H]4CCC[C@]54[C@H]4C5=CC6=CC(=CC=C6C=C5C=C[C@@H]4O)C[C@]13C)[C@]2(O)OC
C26H28O16
O=C1C(O[C@H]2O[C@H](CO[C@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)=C(C2=CC=C(O)C(O)=C2)OC2=CC(O)=CC(O)=C12
C20H26O10
COC1=CC(/C=C/C(=O)O[C@@H]2[C@H](OC(C)=O)[C@@H](O)[C@H](C)O[C@H]2O)=C(CCO)C=C1O
C22H22O10
COC1=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C2C(=O)C3=C(O)C=C(C)C=C3C(=O)C2=C1
C39H60O9
CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](C)[C@]2(O)[C@H](C=C(CO)C[C@]23[C@@H]2C=C(C)C(=O)[C@@]23O)[C@H]2[C@]1(OC(C)=O)[C@]2(C)CO
C22H36O6
CCCC[C@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCC3=C[C@H](C)OC3=O)O2)O1
C27H22O6
CC(C)(O)[C@H]1CC2=C(O1)C(C(=O)C1=CC=CC=C1)=C(O)C1=C2OC(=O)C=C1C1=CC=CC=C1
C23H37N3O2S2
C[C@]12CCSSC[C@@H](N=C(N)N)CCCC3=C4CC1CC[C@@H](CCCO)[C@@]42CC3=O
C34H55NO5
C=C(/C=C/C=C(/COCC)[C@@H]1CC[C@]2([C@@H]1O)[C@@H](CCCO)/C(=C(/C)C=O)CC[C@]2(O)CCNC)CCC=C(C)C
C9H13NO
CC1=N[C@@H]2CC(=O)[C@H]1[C@H](C)C2
C18H18BrN3O
O=C1C2=C(N=CN1CCC1=CCCCC1)C1=CC(Br)=CC=C1N2
C20H26O9
CCCCOC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1
C27H36N2O6
CCCC1=CC(=O)OC2=C(C)C(O[C@H](C)C(=O)NCC(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)=CC=C12
C12H22O5
CO[C@@H]1C[C@@H]2[C@@H]([C@@H](OC)O1)[C@@](C)(O)C[C@H]2OC
C23H26ClN3O3
COC1=CC=CC([C@H]2CC(C3=CC=C(Cl)C=C3)=NC3(CCN(C(C)=O)CC3)N2)=C1O
C10H12O2
COC1=CC=CC2=C1[C@@](C)(O)C2
C42H62O16
CC1(C)[C@H](O[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
C15H25NO6
CC(C)[C@](O)(C(=O)OCC1=CC[N@@+]2([O-])CC[C@@H](O)[C@@H]12)[C@H](C)O
C18H16O7
COC1=CC=C(C2=CC(=O)C3=C(O)C(O)=C(OC)C=C3O2)C=C1OC
C20H34O2
C[C@H]1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@@](C)(CC=O)O2
C9H10O2
CC(=O)OC1=CC=C(C)C=C1
C28H40BrIO9
CC(=O)O[C@@H]1[C@H]2C([C@@H]3[C@H](OC(C)=O)C[C@@]2(C)OC3(C)CI)[C@@H]2[C@H](C)[C@H](OC(C)=O)C[C@@H](Br)[C@]2(C)[C@H]1OC(C)=O
C6H10S
C=CCSCC=C
C19H20O5
C[C@@H]1CC(=O)C2=C(CC[C@]3(O)[C@H]2C(=O)C2=CC=CC(O)=C2[C@H]3O)C1
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COC1=C(C2=COC3=CC4=C(C=CC(C)(C)O4)C=C3C2=O)C=CC2=C1C=CC(C)(C)O2
C31H50N2O6
CC(=O)O[C@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H](CC[C@@H]4[C@H](C)CCCC(C)C)[C@H]3C/C(=N\[N+](=O)[O-])[C@@]2(OC(C)=O)C1
C39H76O5
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCC(C)CC
C15H22O8
C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)C1=CC=C(O)C=C1
C24H30N2O4
CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)C5=CC=CC=C5[C@]45C[C@@H]([C@H]2[C@H]5OC(C)=O)N3[C@@H]1OC(C)=O
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CS(=O)(=O)N[C@H]1C[C@H]2CN(CC3=CC=CC(O)=C3)[C@@H](CNC(=O)C3CC3)C(=O)N2C1
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CC1=CC(=O)C(O)=CC(O)=C1C=O
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CC1=CC(=O)C2=C(C1=O)[C@]1(CC[C@H]2C)OC(=O)C=CC1=O
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CCOC(=O)CC1=CSC(NC(=O)CC2=C(C)C3=CC4=C(C=C3OC2=O)OC=C4C)=N1
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CCC(CC)C1=CC([C@H]2C[N@]3CC[C@H]2C[C@@H]3CNC(=O)CC2=CC=CS2)=NC(C2=CC=NC=C2)=N1
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CC(C)(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC=C(CO)CC1
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C/C(=C/C=C\[C@@H](C)C(=O)O)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
C30H50O
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C1=CC2=C(C=C1[C@H]1OCC3C1CO[C@@H]3C1=CC=C3OCOC3=C1)OCO2
C26H34O9
CC(=O)O[C@@H]1[C@@H](O)C2=C(C(=O)[C@H](OC(C)=O)[C@@]3(C[C@@H]3C)C2=O)[C@@]2(C)CC[C@@H](OC(C)=O)C(C)(C)[C@H]12
C16H14O7
COC(=O)C1=CC(OC)=C2C(=O)OCC3=C(O)C=C(C)OC1=C32