Datasets:
BASF-AI
/
CoconutSmiles2NameBitextMining2

Dataset card Data Studio Files
xet
 Community
formula
stringlengths
2
25
smiles
stringlengths
4
483
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C35H33NO14
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C36H36N4O12
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C24H26N4O6
COC(=O)COC1=CC=C(C(=O)N[C@@H]2CN(C(=O)NC3=CC=CC(C#N)=C3)CCC[C@H]2O)C=C1
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CC1=C2[C@@H](O)[C@@]3(C)C(=C[C@]2(O)OC1=O)C=CC(=O)[C@@H]3C
C42H62N10O9
CC[C@H](C)[C@@H]1/N=C(\O)[C@H](NC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CCCC/N=C(\O)[C@H](CC2=CC=CC=C2)/N=C(\O)[C@H](C)N(C)C(=O)[C@H](CCC2=CC=C(O)C=C2)/N=C/1O
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CC1(C)C=CC2=C(C=CC3=C2OC2=C(C4=CC5=C(C=C4OC2)OCO5)C3=O)O1
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CCCC(=O)C1=CC(C)(C)OC2=CC(O)=C3C([C@@H](O)CC)=CC(=O)OC3=C12
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CCOC(=O)CCC1=C(C)C2=CC=C(OCC3=CC(C)=CC=C3C)C=C2OC1=O
C22H36O3
CC(=O)O[C@H]1C/C(C)=C/CC[C@H](C)/C=C\[C@@]2(C)CC[C@@H](C(C)(C)O)[C@H]12
C16H21ClN2O2
COC1=CC=C(OCCCCCCN2C=CN=C2)C(Cl)=C1
C22H20O12
COC(=O)[C@H]1O[C@@H](OC2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)[C@H](O)[C@@H](O)[C@@H]1O
C48H76O19
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)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[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]2C1
C25H31N5O4S
NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H]1CN(C(=O)C2=CC=CN=C2)CCN1C(=O)C1=CC=CS1
C36H59NO11
CCC1OC(=O)/C=C/C(C)C(O[C@@H]2OC(C)C[C@H](N(C)C)C2O)C(C)CC(C)C(=O)/C=C/C=C\C1CO[C@@H]1OC(C)[C@@H](O)[C@H](O)C1OC
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C21H31N3O4
CC(C)C[C@H](N)C(=O)N1CCC(C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)CC1
C51H38BO12
CC[C@H](C)C1=CC(O)=C2C(=O)C3=C4C(=C5O[B@-]6(OC7=CC(O)=CC8=C7C(=C7C9=CC(C(C)C)=CC(O)=C9C(=O)C9=C7C8=C(C)C=C9O)O6)OC6=C5C(=CC(O)=C6)C4=C(C)C=C3O)C2=C1
C53H86O24
CC1(C)CC[C@]2(C(=O)O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](C1)C1=CC[C@@H]3[C@@]4(C)CC[C@H](O[C@H]5OC[C@H](O)[C@@H](O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O[C@H]7O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]7O)[C@@H]6O)[C@@H]5O)[C@@](C)(CO)[C@H]4CC[C@@]3(C)[C@]1(C)C[C@@H]2O
C20H27NO
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C67H54O31
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C4H8S2
C1CSCCS1
C34H52O5
C/C=C(\C)[C@H](O)[C@@H](C)[C@@H](O)C/C=C(C)/C=C(\C)C/C(C)=C/C/C=C(\C)[C@@H](O)[C@@H](C)C1=CC=C(CCC)C(=O)O1
C19H16O6
COC(=O)COC1=CC=C2C(=O)C(OC3=CC=CC=C3)=C(C)OC2=C1
C40H48N4O2
C/C=C1/C[N@+]2(C)CC[C@]34C5=CC=CC=C5N5[C@@H](O)[C@@]67[C@@H]8N(C9=CC=CC=C9[C@@]89CC[N@@+]8(C)C/C(=C/C)[C@@H]6C[C@@H]98)[C@@H](O)[C@@]7([C@H]53)[C@H]1C[C@@H]42
C29H40O9
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C27H46O9
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](O)CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O
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CC1=CC=C(CNC(=O)CS[C@@H]2CC3(CCCC3)OC3=CC=C(C)C=C32)C=C1
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C[C@@H](CCC(N)=O)[C@@H]1CC[C@@H]2[C@H]3CCC(=O)NC3=CC[C@]21C
C25H24N4O4
CC[C@H](C)[C@@H]1C(=O)N2C3=CC=CC=C3[C@]3(O)C[C@@H](N4C=NC5=CC=CC=C5C4=O)C(=O)N1[C@@H]23
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