Datasets:
BASF-AI
/
CoconutSMILES2FormulaPC

Dataset card Data Studio Files Community
formula
stringlengths
2
21
smiles
stringlengths
4
474
label
int64
0
1
C35H30N2O6
CC1=CC(C(C)(C)C)=CC=C1O
0
C15H17N3O2
NC(=O)[C@@H]1C[C@@H]2CCCN2[C@]12C(=O)NC1=CC=CC=C12
1
C15H21NO2
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC
0
C40H56O6
C=C(C)[C@@H]1CCC2(COC(C)=O)CC[C@]3(C)C(CCC4[C@@]5(C)CCC(OC(=O)C6=CC=CC=C6C(=O)O)C(C)(C)C5CC[C@]43C)C12
1
C23H26N2O5
C=C1C2C[C@H]3[C@@]45CC(=O)C[C@@]6(C)CN(C)[C@@H]4[C@@H](C2=O)[C@@]3(CC[C@@H]65)[C@@H]1O
0
C59H114O6
C=CCSSC
0
C26H32N2O4
COC1=CC=C(N2CCN(C[C@H]3C(=O)O[C@@H]4C5=C(C)C(=O)C=C[C@]5(C)CC[C@H]43)CC2)C=C1
1
C12H9ClN2O5S4
COC(=O)[C@H](CC(C)C)NC(=O)N1CCC2=C(NC=N2)C1C1=CC(OC)=CC(OC)=C1
0
C23H28O13
COC1=CC=C(C(=O)O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)C=C1O
1
C29H36O11
C=C(C)[C@H]1CC[C@@]2(COC(=O)/C=C/C3=CC=CC=C3)CC[C@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
0
C49H55N3O5
CC(C)[C@@H](C)C=C[C@@H](C)[C@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4[C@@]5(O)CC[C@]4(C)[C@]3(CC[C@]12C)OC5=O
0
C21H30O3
COC1=CC2=C(C=C1C(C)C)CC[C@@H]1C(C)(C)CCC[C@]21C(=O)O
1
C21H32O2
CO[C@H]1O[C@H]2[C@@H]3C=C[C@@]4(C)CC[C@@H]([C@H](C)CCC=C(C)C)[C@H]1[C@]324
1
C27H30O15
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC4=C(C(O)=C3O)C(=O)C=C(C3=CC=C(O)C=C3)O4)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@H]1O
1
C30H50O4
CC1=C(C)C2=CC3=C(OC(=O)C(CCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)=C3C)C(C)=C2O1
0
C51H52N2O11S2
O=C[C@@H]1CCC[C@@]12CC[C@]13C4=CC=NC5=C4C(=C[C@H]21)C[C@@H](N5)SSC[C@]12C(=O)C4=C(C=CC=C4C(=O)[C@H]1C=C(CC1=CC=CC(CO)=C1)C=C2O)O[C@@H]1O[C@@]2(CO)CC[C@@H]3[C@](O)([C@@H]2O)[C@H]1O
1
C20H32O4
CC1[C@@H](O)CC[C@H]2C1(C)CC[C@@H](C)[C@]2(C)CCC1=CC(=O)O[C@H]1O
1
C18H22N6O2
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C
0
C19H24O9
CC1=CC(O)=C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2=C1C(=O)C=C(C[C@@H](C)O)O2
1
C22H22O12
COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2=O
1
C22H24N2O3
O=C(C1=CC=NC=C1)N1C[C@@H](COCC2CC2)[C@@H]2COC3=CC=CC=C3[C@@H]21
1
C28H42O6
C[C@H]1C[C@]2(O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@H](O)CC[C@]6(C)[C@H]5[C@@H](O)C[C@@]45C(=O)O[C@]2(C)[C@@H]35)OC1(C)C
1
C24H24N4O5
COC1=CC=C(CN2C(=O)[C@H]3[C@@H](C2=O)[C@@]2(N[C@@H]3CC(N)=O)C(=O)NC3=C(C)C=CC=C32)C=C1
1
C28H40O9
CC1=C(C2=CC=CC=C2)OC2=CC(O)=CC(O)=C2C1=O
0
C14H20O6
CCCCC/C=C/C=C/C=C/[C@H](O)[C@H](C)[C@H](C/C=C/[C@@H]1OC(=O)C=C[C@@H]1O)OS(=O)(=O)O
0
C40H66O16
CC(C)[C@@H]1N=C(O)[C@H](CC2=CNC3=CC=CC=C23)N=C1O
0
C24H34O2
CC(=O)O[C@H]1C[C@@H](OC(C)(C)O)[C@]2(C)[C@H]3[C@H](O)C=C4[C@@H]5CC(C)(C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
0
C21H34O3
C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@@H](O)[C@@H](O)[C@@H]1O
0
C8H9NO
CC(=O)C1=CC=NC(C)=C1
1
C41H70O5
C/C=C\C=C\[C@@H]1O[C@](O)([C@H](CO[C@H]2C[C@@H](OC)[C@H](O)[C@@H](C)O2)C(=O)NC/C=C/C=C(\C)[C@H](OC)[C@@H](C)[C@H]2C[C@@H](O)[C@H](/C=C/C=C/C=C/C(=O)O)O2)[C@@H](OC(=O)CC2=CC=CC=C2)[C@H](O)C1(C)C
0
C22H30O8
COC(=O)/C=C/CC[C@@H](C)[C@H](C[C@H](OC)[C@@H](C)CCC(=O)[C@H](C)[C@@H](C/C=C/N(C)C=O)OC)OC(=O)C[C@H](O)C/C=C/C(=O)[C@H](C)[C@H](OC)C1=COC(C2=COC(C(N)=O)=N2)=N1
0
C118H186O56
COC1=CC(C2=C(O)C(=O)C3=C(O[C@H]4OC(CO)[C@@H](O)C(O)[C@@H]4O)C=C(O)C=C3O2)=CC(OC)=C1O
0
C63H98O6
CC1=CC=C(C2=CSC3=C2N=C(N2CCC4(CC2)OCCO4)NC3=O)C=C1
0
C33H38N4O2
CC(C)=CC[C@]12C[C@H]3C(=O)N4[C@H]5N(C)C6=CC=CC=C6[C@@]5(CC=C(C)C)C[C@H]4C(=O)N3[C@H]1NC1=CC=CC=C12
1
C20H26O5
C[C@@]1(C(=O)O)CCC[C@@]2(C)C3=CC=C(O)C=C3[C@H](C(=O)O)[C@H]12
0
C34H58O15
CC1=NN(C(=S)NC(C)(C)C)[C@@]2(O)C[C@@H]3[C@H]([C@@H]12)C3(C)C
0
C15H22O9
COC1=CC(CO)=CC(OC)=C1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O
1
C28H36O10
CC(=O)O[C@@H]1[C@H]2[C@@H](OC(C)=O)[C@]3(OC2(C)C)[C@](C)([C@H](OC(=O)C2=CC=CC=C2)CC[C@@]3(C)O)[C@H]1OC(C)=O
1
C31H44N4O4
C=C1C(=O)O[C@H]2C[C@H](C)C(CCC(C)=O)=C[C@H](OC(C)=O)[C@@H]12
0
C24H26O11
C=CC(C)(C)[C@]12C[C@H]3C(=O)N4[C@H]5NC6=CC=CC=C6[C@@]5(C(C)(C)C=C)C[C@H]4C(=O)N3[C@H]1NC1=CC=CC=C12
0
C13H11BrO2
COC1=CC=C([C@H]2C3=C(N=C4C5=CC=CC=C5C(=O)[C@@H]42)N(C)C(=O)N(C)C3=O)C=C1OC
0
C22H29NO11
O=C1[C@@H]2C(CC3=CC=C(O)C=C3)NC3(C(=O)NC4=C(Cl)C=CC=C43)[C@@H]2C(=O)N1CCC1=CC=CC=C1
0
C28H29ClN4O3
COC1=CC(C[C@@H]2[C@@H](CC3=CC=C4OCOC4=C3)CO[C@H]2OC)=CC(OC)=C1OC
0
C48H80O16
CCC1=CC=C2NC(=O)[C@@]3(C2=C1)N1CCC[C@H]1[C@@H](C(=O)C1=CC=CC=C1)[C@]31C(=O)NC2=CC=CC=C21
0
C22H22O10
O=C1C=C(C2=CC=C(O)C=C2)OC2=C(C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)=CC(O)=C12
1
C20H30O4
CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N2CCC[C@H]2C(=O)O)CC1
0
C34H42O23
N#CCN1CCCC[C@@H]1C1=CC=CN=C1
0
C18H25N3O3
COC1=CC=C(C(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)NC2=CC(OC)=CC(OC)=C2)C=C1
0
C15H20O2
COC1=CC=C(/C=C2\OC3=CC(OCC(=O)N[C@@H](C(=O)O)C(C)O)=CC=C3C2=O)C=C1OC
0
C26H34O7
O=C1NC2=CC=CC=C2C2=CC=CC=C12
0
C19H22O5
COC(C1=CC=C(O)C=C1)[C@H]1CO[C@@H](C2=CC=C(O)C=C2)[C@@H]1CO
1
C60H118O5
N#CC1=CC[C@@H]2OC(=O)N[C@@H]2O1
0
C22H16N2O5
CC1=CC=C(C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]2C)C2=C1OC1=C(N2)C(C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]2C)=C2N=C(CCC(=O)O)OC2=C1C
0
C9H12N2O3
CCNC1=CC(O)=C(O)C=C1C(N)=O
1
C27H44O3
CN1C=CN=C1CN1C(=O)CO[C@H]2CN(CC3=CC=CC=C3)C[C@H]21
0
C35H48ClN3O10
CCC(=O)N(C)[C@H](C)C(=O)O[C@H]1CC(=O)N(C)C2=CC(=CC(OC)=C2Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@@H]2O[C@@]12C
1
C23H27N3O4
COCCCNC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)OCC1=CC=CC=C1
1
C9H11NO2
NC1=CC=C(CCC(=O)O)C=C1
1
C23H26O11
CCO[C@@H]1C=C[C@H](OC(=O)C2=CC=CC=C2)[C@H](O)[C@@]1(O)COC(=O)C1=CC=CC=C1
0
C14H21N5O3
COCC(=O)N1CCN2C(=O)N(CC3=NC=CN3C)C[C@H]2C1
1
C16H21NO5
CCCCCCCCCCCC(=O)N(O)CCCC[C@H](NC(=O)[C@@]1(C)COC(C2=CC=CC=C2O)=N1)C(=O)O[C@H](C)CC(=O)N[C@H]1CCCCN(O)C1=O
0
C8H15N3O7
CN(N=O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O
1
C22H19N3O4S
O=C(O)[C@@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@@H]1CSC2C3=CC=CC=C3C(=O)N21
1
C24H33NO3
CC/C=C\CCO[C@@H]1O[C@H](COC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H](O)[C@H](O)[C@H]1O
0
C63H102O6
CC1=CC[C@H](CN(CCCN(C)C)C[C@H]2CC=C(C)CC2)CC1
0
C24H24ClN3O3
COC1=CC=C2C(=C1)NC1(CCN(C(=O)COC3=CC=C(Cl)C=C3)CC1)C1=CC=CN21
1
C34H35NO12
CNC[C@]1(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O)C[C@](O)(C(=O)O)[C@@H](CC2=CC=CC=C2)[C@H]1OC(=O)/C=C/C1=CC=C(O)C(O)=C1
1
C26H35NO4
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)O[C@H](COC=CCCCCCCCCC=CCCCCCC)COP(=O)(O)OCCN
0
C27H46O4
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC(=O)[C@]4(C)[C@H]3CC[C@]12C
1
C31H50O6
C/C=C/C1=CC(OC)=C2O[C@H](C3=CC(OC)=C(OC(C)=O)C(OC)=C3)[C@@H](C)C2=C1
0
C22H34O5
O=C[C@]12C3=CC=CC=C3[C@H](C3=CC=CC=C31)[C@@H]1C(=O)N(C3=CC=CC=C3[N+](=O)[O-])C(=O)[C@H]12
0
C17H19NO4
O=C(/C=C/[C@H]1C=CC(O)=C(O)C1)NCCC1=CC=C(O)C=C1
1
C23H38O5
CC1=CCC[C@H]2[C@](C)(CC/C(C)=C/C(=O)OC(CO)CO)[C@@H](C)[C@@H](O)C[C@]12C
1
C24H31N3O4
OC[C@H]1O[C@@H](OCC2=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]3[C@H]4O[C@H]4[C@@H](O)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O
0
C63H106O6
CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
1
C39H46N4O2
CC[C@]12CCCN3CCC4=C([C@H]31)N(C1=CC=CC=C41)[C@H](C1=CC3=C(C=C1)[C@@]14CCN5CCC[C@]6(CC[C@@]1(N3)[C@H](C(=O)O)C6)[C@H]54)C2
1
C20H28N2O4
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC
0
C32H52O2
C=C(C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@H]12
1
C32H39Cl2N3O4
C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@@H]1N(CCC2=CCCCC2)C(=O)[C@@H]2[C@H](C(=O)NC3=CC(Cl)=CC(Cl)=C3)[C@@H]3C=C[C@]21O3
1
C34H50O2
CCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCC
0
C61H118O6
O=C1C=C(C2=CC(O)=C(O)C=C2O[C@@H]2OC[C@@H](O)[C@H](O)C2O)OC2=CC(O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)=CC(O)=C12
0
C19H26N4O2
CCC/C=C/[C@@]1(CC)C[C@H](CC)[C@H](CC(=O)O)OO1
0
C26H30N4O2S
COC1=CC=C(C2=NN3C(=N2)N(C(=O)C2=CC=CS2)[C@H]2CCCC[C@H]2C32CCCCC2)C=C1
1
C41H28O27
O=C(O)C1=CC(O)=C(O)C(O)=C1OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)O[C@H]1[C@@H]3OC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)O[C@H]3[C@@H](O)O[C@@H]1COC2=O
1
C28H30O15
COC(=O)C1=C(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=C2C(=O)C3=CC=CC=C3C(=O)C2=C1OC
1
C13H13ClO3
O=C1C=CC[C@@H]([C@H](O)[C@H](Cl)C2=CC=CC=C2)O1
1
C6H4ClNO
O=C(Cl)C1=CC=CC=N1
1
C16H27NO3
CC1=C[C@@H]2[C@H]3[C@@H](C(C)C)CC[C@]3(C)CC[C@@]2(C)[C@@H](O)[C@@H](O)C1
0
C20H19NO3
CC1=C[C@@H](CNC(=O)CCC(=O)O)[C@H](C(C)C)C[C@H]1CC1=NC2=CC=CN=C2N1
0
C14H14O5
COC1=CC=C(N2CCOCC2)C2=C1N=C(NC(=O)N1CCC(C)(O)CC1)S2
0
C26H26N2O5
COC1=CC=C(CC2=NC3=CC=C(C(=O)NCCC4=CC=C(OC)C(OC)=C4)C=C3O2)C=C1
1
C11H18N2O7
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC
0
C20H22O9S
COC(=O)[C@H](O)C[C@](O)(C(=O)OC)[C@@H]1CC2=C(OC3=CC(C)=CC(OC)=C3C2=O)S1
1
C30H36N2O2
CN(C)[C@H]1C[C@@]23CC[C@@]4(O2)C(=CC3=C[C@@H]1O)CC[C@]1(C)[C@@H](C2=CC=CC3=CC=NC=C23)CC[C@H]14
1
C22H30N6O
CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@]45O[C@@]46CC=C(C4=CC(=O)OC4)[C@@]6(C)CC[C@H]35)C2)O[C@H](C)[C@@H]1O
0
C29H16O12
CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@@]1(C)CC3=CC[C@@H]4[C@](C)(CC[C@@H](O)[C@]4(C)CO)[C@H]3CC[C@@H]12
0
C61H104O6
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCC
1
C22H24N2O5
CC1=NC(C2=CC=CO2)=CC([C@H]2C[N@]3CC[C@H]2C[C@@H]3CNC(=O)CC2=CC=CS2)=N1
0
C25H16N2O5
O=C[C@]12C3=CC=CC=C3[C@H](C3=CC=CC=C31)[C@@H]1C(=O)N(C3=CC=CC=C3[N+](=O)[O-])C(=O)[C@@H]12
1
C25H28O13
CCOC(=O)[C@]1(O)C[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1=O
0