Datasets:
BASF-AI
/
CoconutSmiles2NameBitextMining

Dataset card Data Studio Files
xet
Community
formula
stringlengths
1
139
smiles
stringlengths
1
1.53k
C24H29N5O4
COC1=CC=C([C@@H]2CN3[C@@H](N[C@H]4[C@@H]3C(=O)N(C)C(=O)N4C)N2C[C@H](O)C2=CC=CC=C2)C=C1
C30H20Cl2N2O4
O=C1[C@@H]2C3C=CC(C4=CC=CC=C4)([C@H]2C(=O)N1C1=CC=CC(Cl)=C1)[C@H]1C(=O)N(C2=CC=CC(Cl)=C2)C(=O)[C@@H]31
C24H38O5
CC(=O)O[C@]1(C)CC/C=C(/C)CC2OC1[C@@H]1[C@@H](C(C)C)CC[C@@](C)(OC(C)=O)[C@H]21
C42H54O19
C[C@@H]1OC(=O)[C@@H]([C@@]23C(=O)O[C@@H](C)[C@H](O)/C=C\C(=O)O[C@@H](C)CC[C@@](O)(C2=O)[C@H]2C(=O)CC[C@H](C)OC(=O)/C=C\[C@@H](O)[C@H](C)OC(=O)[C@@H]23)CC(=O)CC[C@H](C)OC(=O)/C=C\[C@H]1O
C17H31NO
CCCC[C@@H]1CC[C@@H]2CCCC[C@]23CC[C@@H](O)CN13
C27H30O14
C[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](CO)O[C@@H]2C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)[C@@H](O)[C@H](O)[C@H]1O
C17H26O2
CC(C)CCC[C@H](C)CCOC(=O)C1=CC=CC=C1
C17H24O6
C=C1C(=O)O[C@@H]2[C@H](OC(C)=O)[C@H](C)CCC[C@@]3(C)O[C@H]3[C@H](O)[C@@H]12
C29H27N3O4
COC1=CC=C(CCNC(=O)C2=CC3=C(NC4=CC=CC=C43)C(C3=CC=C(OC)C=C3OC)=N2)C=C1
C20H37NO
CCCCCCCCCCCCCC1=C(C)N(C(C)=O)CC1
C26H40N4O4S
C[C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC[C@]2(C)CC3=C(N=C(NC(=O)C4CC4)S3)[C@H](C)[C@@H]2[C@H]1O
C30H19N3O10
O=C(NC1=CC=C(O)C=C1C(=O)O)C1=CC=C(N2C(=O)C3=CC=C(C(=O)NC4=CC=C(O)C=C4C(=O)O)C=C3C2=O)C=C1
C19H17NO6
COC1=CC=CC(OC)=C1C(=O)OCCN1C(=O)C2=CC=CC=C2C1=O
C30H26O13
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C9H18N4O5
N=C(N)NCC[C@@H](O)[C@H](NCCC(=O)O)C(=O)O
C21H22N2O6
COC1=CC=C(C(=O)NCC2=C3CCN(C)C(=O)C3=C(OC)C3=C2OCO3)C=C1
C35H30N4O4
COC1=CC=C(C2C3=C(C[C@H]4C(=O)N(C5=CC=C(C(=O)NCCC6=CC=CC=C6)C=C5)C(=O)N24)C2=CC=CC=C2N3)C=C1
C20H30O5
C[C@H]1C[C@@H](O)C2=C3CO[C@@](C)(CC[C@@]31C)[C@H](O)CC[C@@]1(C)O[C@H]1C2=O
C24H36O4
C/C=C(\C)C(=O)O[C@@H]1[C@]23C=C[C@@]1(C)CC[C@H]2[C@]1(C)CCC[C@@](C)(OO)[C@@H]1CC3
C17H22N2O2
CCN1CCN(CC2=CC(=O)OC3=CC(C)=CC=C23)CC1
C31H42N4O4S
CSC1=CC=CC(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(CCN2CCCC[C@H]2C)[C@@H]4C(=O)NC2CCCCC2)=C1
C20H25NO6
CC1=C(C)C2=CC=C(O[C@H](C)C(=O)N[C@H](C(=O)O)C(C)C)C(C)=C2OC1=O
C32H42N4O6
COC(=O)[C@H](CC1=CC=C(OC)C=C1)NC(=O)[C@H]1CN(C(=O)C2=CC=C(N(C)C)C=C2)CCN1C(=O)C1CCCCC1
C3H2N6O14
O=[N+]([O-])C(OCOC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
C20H26O6
C=C1C(=O)O[C@@H]2C/C(C)=C\C/C=C(/C)[C@@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@@H](O)[C@@H]12
C10H12N4O5S
CC1(CN2C=CN=N2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O
C43H82O6
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC)OC(=O)CCCCCCCCC
C51H59N3O6
CC[C@H](/C=C1\OC(=O)C2=C(C3=CC(O)=CC=C3C3=CC=CC(CNC)=C3)[C@@H]3CC[C@@]21[C@H]1C2=C(CC[C@@H]31)/C(=C/C[C@H](CO)[C@@H]1CCN[C@H](NC)C1)OC2=O)CC1=CC=CC=C1
C21H27N5O
C=CCN(C)C(=O)[C@H]1CN2CC[C@@H]1C[C@@H]2CN1C=C(C2=CC=CC=C2)N=N1
C31H43N3O5
COC1=CC=C(CCNC(=O)[C@@H](C)[C@H]2CC[C@@]3(C)CC[C@H](NC(=O)C4=CC=NC=C4)[C@@H](C)[C@@H]3[C@H]2O)C=C1OC
C12H20O6
CCC[C@H](O)[C@@H]1OCC2=C1[C@H](O)[C@H](O)[C@@H](O)[C@@H]2O