Datasets:
BASF-AI
/
CoconutSmiles2NameBitextMining2

Dataset card Data Studio Files Community
formula
stringlengths
2
25
smiles
stringlengths
4
483
C62H120O6
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)CC
C67H130O6
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC
C22H23NO6
COC1=C2OCOC2=CC2=C1[C@@H](CC(=O)C1=CC=C3OCCOC3=C1)N(C)CC2
C43H42N6O8S2
CC1=CC(=O)C2=C(O)C3=C(C=C2O1)O[C@@]1(C)CCSSCC2=C(C=C(C[N+]4=CC5=CC=NC5=C4)N=C2N)C2=CC(=CC(N)=N2)CC[C@H]2O[C@]24C[C@@H](O)CC[C@H]3[C@H]1OC4=O
C46H88O6
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)COC(=O)CCCCCCCCCCCCCCCC
C52H100O6
CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)CC
C30H48O4
CC1(C)CC[C@@]2(CO)C(=C3C=C[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@H]2O)C1
C10H18O
C=C1CCC(C(C)(C)O)CC1
C20H28O5
C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2C12CCC[C@](C)(CO)[C@H]1CC3(O)OC2
C21H25NO7S
CC1=C(CC(=O)N[C@H]2CS(=O)(=O)C[C@H]2O)C(=O)OC2=CC3=C(C=C12)CCC(C)(C)O3
C53H78N4O11
C[C@]1(CO)CC[C@]2(C(=O)O)CC[C@]3(C)C(=C[C@@H]4C#C[C@H]5CCC[C@]56C(=O)N[C@H]([C@H](CCCN)C5=CNC=N5)[C@H]6C[C@H]5[C@@H](O)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@H]6CC[C@]3(C)[C@H]4[C@]65C)[C@@H]2C1
C27H40N2O5
COC1=CC=CC(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@@](C)(OC)[C@@]5(O)C[C@@H]43)CC2)=C1
C24H33NO4
C/C=C/C=C/[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@H]2[C@]1(C)C(O)=C1C(=O)N[C@@H](C(C)O)C1=O
C26H44O7
CC1(C)C2CC[C@@]34CC(CC[C@H]3[C@]2(C)CC[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@](C)(O)C4
C19H19N3O4
C[C@@H](C1=CC=CC=C1)N1C(=O)[C@H]2CN(C(=O)C3=CC=CO3)CCN2C1=O
C22H38O10
CC(C)=CCC/C(C)=C/CO[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
C12H14N2O2
C[C@@H]1NC(=O)[C@@H](CC2=CC=CC=C2)NC1=O
C23H32O5
CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C
C31H50N10O14S
CC(N)C(=O)NC(CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)[C@H](O)CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCC[C@@H](N)C(=O)O)C2SC1
C30H48O2
CC1=C(O)C(=O)C[C@H]2[C@]3(C)CC[C@@]4(C)[C@@H]5CC(C)(C)CC[C@]5(C)CC[C@]4(C)[C@H]3CC[C@]12C
C23H24O12
O=C(C1=CC=C(O)C(O)=C1)[C@H]1C[C@@]2(C3=CC=C(O)C(O)=C3)O[C@H]2O[C@@H]2[C@H](O[C@@H](CO)[C@H](O)[C@H]2O)O1
C9H15NO3S
C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O
C31H41N3O4S
CSC1=CC=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
C26H29N5O4
O=C(NCC1=CC2=C(C=C1)OCO2)[C@H]1C[N@@]2CC[C@@H]1C[C@@H]2CN1C=C(COC2=CC=CC=C2)N=N1
C21H22O11
O=C1C[C@@H](C2=CC=C(O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C2)OC2=CC(O)=CC(O)=C12
C61H116O6
CCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC
C10H6ClNO2
O=C1C=CC(=O)N1C1=CC=C(Cl)C=C1
C23H28N2O4
CCCCCC1=CC(=O)NC2=C1C(=O)C1=C(NC(=O)C(C)=C1CCCCC)C2=O
C19H14O10
COC(=O)C1=CC2=CC(O)=C(O)C=C2[C@@H](C2=CC(=O)OC(C(=O)O)=C2)[C@@H]1C(=O)O
C22H28O5
COC1=CC=C(C2O[C@@H](C3=CC=C(OC)C(OC)=C3)[C@H](C)[C@H]2C)C=C1OC
C47H74O19
C[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)C5=C[C@H](O)[C@]67C(=O)O[C@@](C)([C@H]8CCC(C)(C)O8)[C@@]6(O)CC[C@@]7(C)[C@H]5CC[C@H]4C3(C)C)OC[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
C17H21N5O
CC1=CC=C2N=C3COC[C@H](CNCC4=CN(C)N=C4)N3C2=C1
C50H70N14O10
CC[C@@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H]2CCC(=O)N2)[C@H](C(C)C)C2=CC=C3C4=C(NC3=C2)N2C=NC(=C2)C[C@@H](C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C4)NC(=O)[C@H](C(C)C)NC1=O
C26H28N2O5
CO[C@@H]1C=C[C@@]23C4=CC5=C(C=C4C[N@@+]([O-])(CCC4=CC=CC=C4)[C@@H]2C(=O)N(C)[C@H]3C1)OCO5
C21H25NO7
COC1=C2[C@H]3CC4=CC=C(OC)C(O)=C4[C@]2(CCN3C=O)C[C@H](O)[C@@H]1OC(C)=O
C52H100O6
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCC(C)C
C16H22O6
CO[C@]12C[C@@]3(C)[C@H](O)[C@H]4O[C@H]4[C@@](C)(O)[C@@H]3CC1=C(C)C(=O)O2
C66H82N2O11
CC1(C)O[C@H]2[C@]3(CCC4(CCCC4)C3)C(=O)OC[C@@]23[C@@H]1C(=O)[C@@H](O)[C@@]12[C@@H]4C[C@H](CC5=CC=CC=C5)CC[C@@H]4C#C[C@@H]4CCC5=COC(C[C@@H]([C@H]6CC[C@@H]7[C@H](C=CN8CNC[C@@H]78)C6)[C@H](O)CO)=C5[C@@]45OC(=O)[C@H]4O[C@@]41C5(C)CC[C@H]32
C16H17NO3
CCOC(=O)C1=CC=C2[NH+]=C(C)C3=C(O[C@H](C)C3)C2=C1
C19H10O3
O=C1C=CC2=CC(O)=C3OC4=CC=CC=C4C4=CC=C1C2=C34
C15H22O5
C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@]4(C)O[C@@]32[C@H]1C[C@H]4O
C25H29N3O2
CN1CC(CNC(=O)OCC2=CC=CC=C2)C[C@H]2C3=CC=CC4=C3C(=CN4C)CC21
C24H26N2O13
O=C(O)C1=N[C@H](C(=O)O)CC(/C=C/N2C3=CC(O)=C(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3C[C@@H]2C(=O)O)=C1
C21H24O9
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H]3O[C@H]3/C=C(/C(=O)OC)[C@H](O)[C@@H](OC(=O)[C@@]3(C)O[C@@H]3C)[C@H]12
C24H26O5
CC1=C(CCC(=O)O)C(=O)OC2=CC(OCC3=CC=C(C(C)(C)C)C=C3)=CC=C12
C14H22O8
CC1(C)OCC([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OCC(=O)O)O1
C38H60O10
CC(=O)O[C@@H]1C[C@]2(CO)[C@H]3CCC4=C5C(=O)CC(C(C)C)C5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
C22H14O7
CC1=CC(O)=C2C(=O)C=C(C3=C(C)C=C4C(=O)[C@H]5O[C@H]5C(=O)C4=C3O)C(=O)C2=C1
C61H116O6
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
C39H43N5O7S
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)NC1=NC(C2=CNC3=CC=C(OC)C=C23)=CS1
C37H36O11
CCCCC/C(=C\C(=O)O[C@H](CC1=CC=C(O)C(O)=C1)C(=O)O)C1=CC(O)=C(O)C=C1/C=C/C1=CC(O)=C(O)C=C1C1=CC=CC(O)=C1
C26H31N3O2
O=C1C=CC=C2[C@@H]3C[C@@H](CN(C[C@H](O)CN4C5=C(CCCC5)C5=CC=CC=C54)C3)CN21
C37H48N4O4
CCN(CCCN1C(=O)[C@@H]2[C@H](C(=O)NC3=CC=CC(C)=C3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C)CC1=CC=CC=C1
C37H61NO11
CC[C@@H]1OC(=O)/C=C/[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@H](C)C[C@@H](C)C(=O)/C=C/C=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC
C25H31N3O3
O=C(O)C1=CC=CC(CN2CC3(CN(CCC4=CC=CC=C4)C[C@H]4C[C@@H](O)CN43)C2)=C1
C41H78O12S
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCC
C39H60N8O11S
CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)N(C(=O)C(N)CC[S+](C)[O-])C(=O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)CNC(=O)[C@H](C(C)C)NC1=O
C30H48N2O4
CN[C@H]1[C@@H](O)C[C@H](O[C@H]2C/C=C(\C)C/C(C)=C\C=C\CC[C@H](C)CNC(=O)/C=C/C=C\[C@@H]2C)O[C@@H]1C
C16H14O3
CC1=CC2=C(C=C1O)C1=CC(=O)C(C)(C)C1=CC2=O
C28H36O9
C=C1C[C@H]2[C@]3(C)C=CC(=O)C(C)(C)[C@H]3[C@@H](OC(C)=O)[C@@H](O)[C@]2(C)[C@@H]2C(=O)O[C@](C)(C(=O)OC)C(=O)[C@]12C
C10H10O5
COC1=C(O)C(C=O)=CC(O)=C1C(C)=O
C30H30N6O6
COC1=CC(OC)=CC(C(=O)N[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2N2C=NC3=C(NCC4=CC=CC5=CC=CC=C45)N=CN=C32)=C1
C59H114O6
CCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCC
C25H42O9
CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@@H](CO)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
C26H29NO6
C[C@@]1(CCC2=CC=C(N)C=C2)OC2=CC3=C(C(O)=C2C[C@H]1O)C(=O)C=C(C1(O)CCCC1)O3
C30H42O9
C[C@H]1CC[C@@]2(O)[C@@H](C)CC[C@@H](C(C)(C)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)/C=C/C3=CC=CC=C3)[C@@H]2C1=O
C19H16O3
CC(=O)CCC1=CC=C2C(=O)C3=CC=CC=C3C(=O)C2=C1C
C28H40O7
C[C@@]12C[C@@H](OC(=O)[C@]1(C)O)[C@@H]([C@@]1(O)CC[C@H]3[C@@H]4C[C@@H](O)[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]31C)C2
C14H10N2O2
COC(=O)C1=CC=CC2=NC3=CC=CC=C3N=C12
C24H32O7
CC(=O)O[C@@H]1O[C@@H](OC(C)=O)[C@H]2CC[C@@H]3C(C)(C)[C@@H]4C[C@]23C1=C[C@@H]4OC(=O)C=C(C)C
C20H18N2O6
C[C@H](NC(=O)/C(=C\C1=CC=C2OCOC2=C1)NC(=O)C1=CC=CC=C1)C(=O)O
C20H24O5
C[C@]12CCC[C@](C)(C(=O)O)[C@@H]1C[C@@H]1[C@@H]3C(=O)C4=C(CC[C@@]132)C(=O)OC4
C14H14ClNS
ClC1=CC=CC=C1CN1CCC2=C(C=CS2)C1
C5H8ClNO2
N[C@@H](C/C=C\Cl)C(=O)O
C48H93O10P
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)CO
C45H84O6
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)=C/CC/C(C)=C/CC/C(C)=C/CO
C21H28N6O9
COC(=O)N[C@@H](CCC1=C(C)N=C2N(C)C3=C(N=CN3[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C(=O)N12)C(=O)OC
C14H12
CC1=CC=C2C(=C1)CC1=CC=CC=C12
C22H24N6O2
COCCNC1=CC=C(C2=NOC([C@@H]3CCCN3CC3=CC=C(C#N)C=C3)=N2)C=N1
C26H36O9
C=C1[C@@H](OC(C)=O)CC[C@]2(C)[C@H](O)C(=O)C3=C(CO)C[C@H](OC(C)=O)[C@@H]([C@@H](OC(C)=O)[C@@H]12)C3(C)C
C23H26N2O5
CC1=C(CC(=O)N2C[C@H]3C[C@@H](C2)C2CCCC(=O)N2C3)C(=O)OC2=CC(O)=CC=C12
C8H15NO2
OC[C@H]1CCN2CC[C@H](O)[C@H]12
C26H28O15
O=C1C=C(C2=CC=C(O)C(O)=C2)OC2=CC(O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)=C([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)=C12
C42H40N6O7
CC1=CC(=O)C2=C(O)C3=C(C=C2O1)OC(C)(C)[C@@]12CC[C@@H](C[C@H]31)C[C@@]1(O[C@@H]1CCC1=CC(N)=NC(C3=CC(N)=NC(C[N+]4=CC5=CC=NC5=C4)=C3)=C1)C(=O)O2
C8H16O6
OC[C@@H]1COC[C@H](O)[C@H](O)[C@H](O)[C@@H]1O
C17H20O4
COC1=CC([C@H]2OC[C@]3(CO2)C[C@H]2C=C[C@@H]3C2)=CC=C1O
C50H96O6
CCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)CC
C69H134O6
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCC(C)C
C48H84NO10P
CCCCCC1=C(C)C(C)=C(CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC2=C(C)C=C(CCC)O2)COP(=O)(O)OCCN)O1
C22H23N5O2
C=CC(C)(C)[C@]12C[C@@H]3C(=O)N/C(=C\C4=CN=CN4)C(=O)N3[C@H]1NC1=CC=CC=C12
C47H90O6
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCC
C28H32N2O4
CN[C@H]1CCC2=CC(OC)=C(OC)C(OC)=C2C2=CC=C(NC(C)C3=CC=CC=C3)C(=O)C=C21
C15H16O6
COC1=CC2=C(C3=C1C=CC(=O)O3)[C@@H](O)[C@@H](O)C(C)(C)O2
C48H92O6
CCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCC(C)C
C55H106O6
CCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)COC(=O)CCCCCCCCCCC(C)CC
C26H40O4
CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CCC4=C(CC[C@@]4(C)[C@H](C)OC(C)=O)[C@H]3CC[C@@]2(C)C1
C21H30O2
COC1=C(C(C)C)C=C2C=C[C@H]3C(C)(C)CCC[C@]3(C)C2=C1O
C15H18O6
CC1=CC(O)=C2C(=O)[C@@H]3[C@H](C[C@@H](O)C[C@@H]3O)[C@@H](O)C2=C1O
C14H18O7
CC(=O)C1=CC=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
C19H15NO3
CC(=O)N1CCC2=CC3=C(OCO3)C3=C4C=CC=CC4=CC1=C23