Datasets:
BASF-AI
/
CoconutSMILES2FormulaPC

Dataset card Data Studio Files
xet
Community
formula
stringlengths
2
21
smiles
stringlengths
4
474
label
int64
0
1
C32H40O9
CC(C)CC[C@]1(C)O[C@H]2[C@@H]3CC[C@@H]4C[C@@]5(C)[C@H](C6=COC=C6)OC(=O)[C@H]6O[C@]65[C@]5(C)[C@H](O)C(=O)[C@H]1[C@@]2(COC3=O)[C@@H]45
1
C23H35NO5
CCOC(=O)[C@H]1CCCN(C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@]45O[C@@H]5[C@@H]32)C1
1
C65H126O6
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC(C)C
1
C9H14O2
C[C@H](C1CCCC1)[C@@H]1CCC[C@]23O[C@]45C(=C[C@@H]12)C[C@@H]1CCC[C@]12C[C@@H]1C[C@@]6(C)[C@H](C7=C(C[C@@H]([C@H]8CC[C@H]9[C@H](C=CN%10CNC[C@H]9%10)C8)[C@H](O)CO)OC=C7)OC(=O)[C@H]7O[C@]76[C@]6(C)[C@H](O)C(=O)[C@H]3[C@@]4(COC(=O)[C@@H]25)[C@@H]16
0
C11H14NO5P
COC(=O)/C=C/C1=CC=C(O[P@](N)(=O)OC)C=C1
1
C14H11NO3S
CC1=NC(C2=COC3=C(C)C(O)=CC=C3C2=O)=CS1
1
C59H114O6
O=C(C1=CC=C(O)C=C1O)[C@@H]1[C@@H](C(=O)C2=CC=C(O)C=C2O)[C@@H](C2=CC=C(O)C=C2)O[C@@H]1C1=CC=C(O)C=C1
0
C27H45NO
C=C[C@@]1(C)CCC2C(=C[C@@H](O)[C@H]3C(C)(C)CCC[C@]23CO)C1=O
0
C45H47N7O7
CNC[C@@H]1C[C@@H]2CCC1[C@H]1C3=C(C=C4OC(C)=CC(=O)C4=C3O)OC(C)(C)[C@@H]1OC(=O)[C@@]21O[C@@H]1CCC1=CC(N)=NC(C2=CC(N)=NC(C[N+]3=CC4=NC=CC4=C3)=C2)=C1
1
C42H44N2O10
COC1=CC2=C(C=C1OC)C1=CC3=C(OC4=CC5=C(C=C4OC)C4=C(OC)C(OC)=C(OC)C6=C4[C@H](C5)N(C)CC6)C(OC)=C(OC)C=C3C(=O)N1CC2
1
C65H104O6
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC
1
C19H22O5
CN1N=C(C2=CC=CS2)C=C1[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)CCCC(=O)O
0
C20H32O3
C=C(CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)C(=O)CC[C@@]12C)[C@H](O)CO
1
C13H14N2O4
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
0
C21H21NO3
COC1=CC=C(C(=O)NC[C@H](C2=CC=C(N(C)C)C=C2)N(C)C)C=C1
0
C24H28O7
CC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]34C)[C@]2(C)CO)OC[C@@H]1O
0
C20H34O2
C[C@]1([C@H](O)CO)CC[C@@]2(C)[C@@H](CC[C@@]34C[C@]3(C)CCC[C@H]24)C1
1
C38H58O7
C=C1C(=O)O[C@@H]2/C=C(/C)CC[C@H]3O[C@]3(C)C[C@@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@@H]12
0
C20H26O2
C/C(C=C=C1[C@H](O)C[C@@H](O)CC1(C)C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C
0
C8H12S
CCC1=CSC=C1CC
1
C16H22N4O3
O=C(C1=CC=NO1)N1CCN2C(=O)N(C3CCCCC3)C[C@H]2C1
1
C22H16O6
O=C1C(O)=C(C2=CC=C(O)C(CC3=CC=CC=C3)=C2)OC2=CC(O)=CC(O)=C12
1
C23H35NO6
O=C(O)/C=C/C1=CC(O)=CC(O[C@H]2O[C@@H](C(=O)O)C(O)[C@@H](O)C2O)=C1
0
C22H34N2O4
CCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)CC
0
C57H88O28
C[C@@H]1O[C@@H](O[C@H]2[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](C(=O)O)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(C(=O)O)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
1
C18H25N3O5S
C[C@H]1[C@H](O)CC[C@H]2[C@]1(C)CC[C@H]1[C@]2(C)CC[C@]2(C)[C@@H]3CC(C)(C)CC[C@]3(C)CC[C@]12C
0
C22H30O7
COC1=CC=C(CN2C(=O)[C@@H]3C[C@@H](O)CN3C3(CN(CC4=CC=CS4)C3)C2=O)C=C1
0
C42H68O13
C=C1C(=O)C(O)=C[C@H]2[C@]3(C)CC[C@@](C)(C(=O)O)C[C@H]3CC[C@@]12C
0
C38H38O12
O=C(NC1CCCCC1)N1CCCC1
0
C23H22O10
C/C=C1/C[C@@H]2C=NC3=CC=CC=C3C(=O)N2C1
0
C48H92O6
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCC(C)C
0
C19H23BrN4O3
COC1=CC=CC(C2CN3C(=O)CN(CC(C)C)C(=O)[C@]3(C)C3=C2C2=CC=CC=C2N3)=C1OC
0
C58H112O6
CCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCC(C)C
1
C26H42O9S2.2Na
CC(C)/C=C/[C@@H](COS(=O)(=O)[O-])[C@H]1CCC2C3CC=C4C[C@H](OS(=O)(=O)[O-])[C@@H](O)C[C@]4(C)C3CC[C@@]21C.[Na+].[Na+]
1
C33H66O
CCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCC
1
C20H16O3
O=C1OC(=O)[C@H]2[C@@H]1[C@H](C1=CC=CC=C1)C=C[C@@H]2C1=CC=CC=C1
1
C15H14O2S
CC(=O)[C@@]1(C)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3CC[C@@]21C
0
C21H22O10
CC[C@@H]1O[C@]2(C)[C@H](O)[C@@]1(C)O[C@@H](C=CC=CC=CC1=C(C)C(OC)=CC(=O)O1)[C@@H]2O
0
C20H20O6
O=C1CC[C@@H](C2=NC(CNC3CCOCC3)=NO2)N1CC1=CC=NC=C1
0
C28H32O15
CCCCCC[C@H](O)CCC[C@H](O)[C@@H]1CC[C@H]([C@H]2CC[C@@H]([C@H](O)CCCCCCCCCCCCC3=C[C@@H](C)OC3=O)O2)O1
0
C10H12O4
CC(=O)/C=C(\C)N[C@@H](C)C(=O)O
0
C29H42O9
CO[C@@H]1C(C)O[C@@H](OC[C@@]23C[C@@H]4[C@H](C)CC[C@H]4[C@@]4(C=O)C[C@@H]2C=C(C(C)C)[C@@]34C(=O)O)C(OC(C)=O)[C@H]1O
1
C51H98O6
CCC(C)CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCC(C)C
1
C35H38N2O13
CC[C@H](C)C1=C(O)[N+]2([O-])OC3=CC=C(C4=C(O)C(O)=C(C5=CC=C(O)C=C5)C(OC(C)=O)=C4OC(C)=O)C=C3O[C@]2([C@@H](C)CC)C(=O)N1OC
1
C9H9Cl3O3
CC1=C2C=C3CC[C@H]4C(C)(C)CCC[C@]4(C)[C@H]3CC2OC1=O
0
C16H12O4
C=C1C[C@]23CC[C@@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@@]1(O[C@H]1OC(CO)C(O)C(O)C1O[C@@H]1OC(CO)C(O)C(O)C1O)C3
0
C14H26N4O2
CC1=CC2=C(NC3=CC=C4OC(C)(C)C=CC4=C32)C(C2=C(O)C(C)=CC3=C2NC2=CC=C4OC(C)(C)C=CC4=C23)=C1O
0
C29H46O
C=C(C)C(=O)OCC1=CCCC(CO)=C[C@@H]2OC(=O)C(=C)[C@@H]2[C@H](OC(C)=O)C1
0
C16H19N3O5S
COC(=O)[C@@H](OC(C)=O)[C@@H]1[C@]2(C)C[C@@]3(O)[C@](O)([C@@H]4O[C@@]5(C)OC46C4=CC(=O)O[C@H](C7=COC=C7)[C@@]4(C)[C@H](OC(C)=O)CC6(O5)[C@@]13C)[C@@H]2OC(C)=O
0
C19H30N8O8
N=C(N)NCCC[C@](O)(C(=O)O)[C@@H]1O[C@H](N2C=C(CO)C(N)=NC2=O)C=C[C@H]1NC(=O)[C@@H](N)CO
1
C18H16O7
COC1=CC=C2C(=O)C3=C(OC)C(O)=C(OC)C(OC)=C3C(=O)C2=C1
1
C24H41N3O16
C[C@H]1[C@@H]2[C@@H](O)[C@@H]([C@H](C)C(=O)NCC3=CC=CS3)CC[C@@]2(C)CC[C@@H]1NC(=O)C1CCCCC1
0
C16H26N4O5
COCC1=CN(C[C@H]2C[C@@H](NC(=O)C3CCOCC3)[C@H](O)[C@@H]2O)N=N1
1
C13H11NO4
COC1=CC=C2C(OC)=C3C=COC3=NC2=C1O
1
C47H90O6
CCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)CC
0
C38H66O31
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCC=CCCCCCCCC
0
C37H42N2O6
CCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCC(C)CC
0
C18H22O9
CC(C)C1=CC(=O)C2=C(O)C=C(O)C([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)=C2O1
1
C21H20O7
COC(=O)[C@@H]1[C@@H](C(=O)OC)[C@@]2(OC)C=C[C@]13[C@@H]1CC4=CC=C(OC)C5=C4[C@@]3(CCN1C)[C@@]2(C)O5
0
C20H20O6
COC1=CC(C2=C(C=O)C3=CC(CCCO)=C(OC)C=C3O2)=CC=C1O
1
C66H77N5O15
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC(C)C
0
C26H28O13
C[C@@H]1O[C@@H](OC2[C@@H](O)[C@@H](O)CO[C@H]2C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O)C(O)[C@H]1O
1
C14H26N2O12
COC1=CC2=C(C=CC(C)(C)O2)C(OC)=C1C(=O)C[C@@H](C)OC
0
C24H30N6O2
C=C1C(=O)O[C@@H]2/C=C(/CO)CC/C=C(/C=O)[C@H](OC)[C@H](OC(=O)[C@@H](C)CC)[C@H]12
0
C28H24N4O4
CN[C@H]1C[C@@H]2O[C@](C)([C@@H]1OC)N1C3=CC=CC=C3C3=C4C(=O)NC(=O)C4=C4C5=CC=CC=C5N2C4=C31
1
C46H88O6
CCC(C)CCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCC(C)C)COC(=O)CCCCCCCCC(C)CC
1
C28H38O6
CC(=O)[C@H]1CC[C@@]2(O)[C@]1(C)[C@H](OC(=O)C1=CC=CC=C1)C[C@H]1[C@@]3(C)CC[C@H](O)C[C@@H]3CC[C@]12O
1
C26H29N3O4
O=C(CCCC1=CNC2=CC=CC=C12)N1CCN(C(=O)C2=CC=C3OCCCOC3=C2)CC1
1
C20H24O5
CC1CCN(C[C@H]2CN3CC[C@H]2C[C@@H]3CNC(=S)NCC2=CC=CO2)CC1
0
C15H20O2
C=C1CCC[C@]2(C)C[C@@H]3OC(=O)C(C)=C3C[C@@H]12
1
C17H14O8
COC1=CC=C(C2=C(OC)C(=O)C3=C(O)C=C(O)C(O)=C3O2)C=C1O
1
C64H104O30
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](O[C@H]4[C@H](O[C@H]5CC[C@@]6(C)[C@H](CC[C@]7(C)[C@@H]6CC=C6[C@@H]8CC(C)(C)CC[C@]8(C(=O)O)CC[C@]67C)[C@]5(C)CO)OC[C@H](O)[C@@H]4O)[C@@H]3O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
1
C23H36O6
CO[C@@H]1OC(=O)C[C@]12CC[C@]1(O2)[C@@H](C)C[C@H](OC(C)=O)[C@@H]2C(C)(C)CCC[C@]21C
1
C29H42O9
CCCC(=O)O[C@H]1CC[C@@]2(C)C=CC([C@H](C)C(=O)OC)=C(O2)[C@@H]2[C@@H](C)[C@@H](OC(C)=O)C[C@@H](OC(C)=O)[C@@]12C
1
C19H21N3O3
CC(C)=CCC1=CC([C@@H]2CC(=O)C3=C(O)C=C(O)C=C3O2)=CC2=C1OC(C)(C)C=C2
0
C8H9NO2
CCC(=O)C(=O)C1=CC=CN1
1
C9H11NO2
COC1=CC2=C(C[C@H](C3=CC=C(O)C4=C3OC(C)(C)C=C4)CO2)C(OC)=C1CC=C(C)C
0
C21H20O13S
O=C1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C(C2=CC=CC=C2)OC2=C(S(=O)(=O)O)C(O)=CC(O)=C12
1
C22H21NO6
C=C[C@@H]1CC=C[C@@H]1CCCC
0
C7H6O3.Bi
CC(=O)O[C@H]1C[C@H](O)[C@@]2(C)[C@@H](C[C@@H](OC(C)=O)[C@@]3(C)[C@H]2CC[C@]2(C)[C@H](C4=COC=C4)C(=O)[C@H]4O[C@@]432)C1(C)C
0
C20H36N2O2
CC[C@H]1CN(C(=O)C(C)(C)C)CC[C@H]1CC(=O)NC1CCCCC1
1
C43H68N7O17P3S
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O
1
C15H16O5
COC1=CC=C2C=CC(=O)OC2=C1[C@@H](O)/C=C(\C)CO
1
C25H31NO4S
CCOC1=CC=C2OC3(CCCC3)C[C@@H](SCC(=O)NCC3=CC=C(OC)C=C3)C2=C1
1
C25H17BrN2O2
O=C1C(C2=C[C@@H](C3=CC=CC=C3)[C@H](C3=CC=C(Br)C=C3)N=N2)=C(O)C2=CC=CC=C12
1
C15H14O2
CC1=CC=C(OC(=O)CC2=CC=CC=C2)C=C1
1
C22H34O3
CC1=C(CC[C@@H](C)CO[C@@H]2C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[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]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@@H]12
0
C24H21NO4
CC1=C(C2=CC=CC=C2)C2=CC3=C(C=C2O1)OC(=O)C(CC(=O)NC1CC1)=C3C
1
C64H94N16O17S
C1=CC=C2NC([C@H]3CCN(CC4=CNC5=CC=CC=C45)C3)=NC2=C1
0
C17H23N5O3
COC1=CC=C(C2=COC3=C(OC)C(O[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4O)=CC=C3C2=O)C=C1
0
C34H38O16
COC1=CC(/C=C/C(=O)O[C@H]2[C@H](O[C@@H]3OC=C(C(=O)O)[C@@H]4C[C@H](OC(=O)C5=CC=CC(O)=C5)[C@@H](C)[C@H]34)O[C@@H](CO)[C@H](O)[C@@H]2O)=CC(OC)=C1O
1
C24H18ClNO4
COC1=CC=C2C(=C1)O[C@H](C1=CC(OC)=C(OC)C(OC)=C1)[C@@H](OC(C)=O)[C@@H]2C1=C(OC)C(OC)=C(OC)C=C1[C@H]1OC2=CC(OC)=CC=C2[C@H](OC(C)=O)[C@@H]1OC(C)=O
0
C25H40N6O5
CC(C)CC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@H](C(=O)N[C@H](C=O)CCCNC(=N)N)C(C)C
1
C27H39NO5S
C[C@H]1CCC2=C(O)C=CC=C21
0
C21H39NO6
COC(=O)C1=CC=CC(CN2C[C@@H]3C[C@@H](O)CN3C3(C2)CN(C(=O)CCO)C3)=C1
0
C25H34N4O4
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)N1C(=O)C2=CC=CC=C2[C@H]1C1=CC=C(Cl)C=C1
0
C35H52O12
CC1(C)CCC[C@]23[C@@H]4C(=CC[C@@H]12)CO[C@@H]4O[C@@H]3O
0
C27H46O3
COC1=CC(O)=C2C(=O)C(O[C@@H]3OC(CO[C@@H]4OC(C)[C@H](O)[C@H](O)C4O)[C@@H](O)C(O)C3O)=C(C3=CC=CC=C3)OC2=C1
0
C20H32S
C=C1C(=O)O[C@H]2/C=C(/C)CC/C=C(/C)C[C@H](OC(C)=O)[C@@H]12
0
C50H96O6
CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)C
1