Datasets:
BASF-AI
/
CoconutSmiles2NameBitextMining2

Dataset card Viewer Files Community
formula
stringlengths
2
25
smiles
stringlengths
4
483
C27H32N4O2.ClH
Cl.O=C(N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)NC1CCCCC1)[C@@H]1CC2=CC=CC=C2CN1
C12H11NO3
CC(=O)OCC(=O)C1=CNC2=CC=CC=C12
C26H34N4
CC1=C[C@@H](CNCC2=CC=CN=C2)[C@H](C(C)C)C[C@H]1CC1=NC2=CC=CC(C)=C2N1
C23H22O12
CC(=O)OCC1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O)C(O)[C@@H]1O
C17H19NO2
COC1=CC=C2CN(C)CCC3=CC=CC=C3C2=C1O
C29H28N4O3
O=C(NCCC1=CNC2=CC=CC=C12)[C@H]1[C@@H]2C=C[C@]3(CN(CCC4=CNC5=CC=CC=C45)C(=O)[C@H]13)O2
C47H73NO17
C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@@H]2C(=O)O
C51H65N12O13S2
CC(C)[C@H]1C(=O)OC[C@@H](NC(=O)C2=CN=C3C=CC=CC3=N2)C(=O)N[C@@H](C)C(=O)N(C)[C@@H]2CS[C@@H]([S@@H+](C)[O-])C(C(=O)N1C)N(C)C(=O)[C@H](C)NC(=O)[C@H](NC(=O)C1=CN=C3C=CC=CC3=N1)COC(=O)[C@H](C(C)C)N(C)C2=O
C19H13ClN2O6
CC(=O)O[C@H](C(=O)NC1=CC=CC2=C1C(=O)C(=O)NC2=O)C1=CC=CC(Cl)=C1
C19H20N6O4
CC(C)NC(=O)N1CC2=C(C[C@H]1C1=NC(C3=CC=C4OCOC4=C3)=NO1)NC=N2
C32H42O5
CCOC(C)(C)CCC1=CC([C@@H]2CC(=O)C3=CC=C4OC(C)(C)CCC4=C3O2)=CC2=C1OC(C)(C)CC2
C27H28N2O4
CC(=O)OC[C@H](CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1
C23H28O10
COC1=CC=C([C@@H]2COC3=CC(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)=CC=C3C2)C(O)=C1OC
C26H34O11
COC1=CC2=C(C=C1O)[C@H](C1=CC(OC)=C(O)C(OC)=C1)[C@@H](CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)[C@H](CO)C2
C58H90O28S
C=C(C)CCC[C@]1(C)OC(=O)[C@]23CC[C@H]4C(=CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](OS(=O)(=O)O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C)[C@@H](O[C@@H]7OC[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]2(C)CC(=O)[C@@H]31
C32H38O15
CC(C)=CCC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C(O)C2=C1OC(C1=CC=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C1)=CC2=O
C61H98O6
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\C/C=C\CCCCC)COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC
C34H28O21
O=C(O[C@@H]1[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)C[C@H](O)[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1
C26H47N5O5
CC(C)C[C@@H]1/N=C(\O)[C@H](CC(C)C)/N=C(\O)[C@@H](C)/N=C(\O)[C@H](C(C)C)/N=C(\O)[C@@H](CC(C)C)/N=C/1O
C25H35N5O5
COC1=CC=C(C(=O)N2CCN(C(=O)NC3CCCCC3)C[C@@H]2C(=O)N[C@H]2CCCNC2=O)C=C1
C21H23N5O5
CCN1C=C(C(=O)NCCC(=O)NCCC2=CNC=N2)C(=O)C2=CC3=C(C=C21)OCO3
C6H5N3O
C=CC1=C2ONN=C2C=N1
C16H18O5
COC1=CC(OC)=C2C(=O)[C@]3(OC2=C1)[C@H](C)CC=C[C@@H]3O
C12H22O4
CCOC(=O)CC/C=C/C[C@H](O)C[C@@H](C)O
C23H44O7
CCCCCCCCCCC[C@@H](O)CCC[C@H](CC(=O)OC(CO)CO)OC(C)=O
C22H32O6
C=C1C(=O)[C@]23C[C@H]1[C@@H](O)[C@H](OC(C)=O)[C@H]2[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1[C@@H](O)C3
C20H24O8
C[C@H]1C[C@](C)(O)C(=O)[C@H]2O[C@@H]2[C@H]2[C@H](O)[C@@]3(C)OC4=C(C(=O)O[C@]42C[C@@H]3C)C1=O
C15H18O3
COC1=CC=C(C(=O)CC[C@@H]2CCCC2=O)C=C1
C26H19NO4
C[C@]12C3=CC=CC=C3[C@H](C3=CC=CC=C31)[C@H]1C(=O)N(C3=CC=C(C(=O)O)C=C3)C(=O)[C@@H]12
C23H29NO4
CO[C@]12C=C[C@]3(C[C@@H]1C(C)(C)O)[C@H]1CC4=CC=C(O)C5=C4[C@@]3(CCN1C)[C@@H]2O5
C57H106O6
CCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
C28H42O7
CC(=O)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@@H]4[C@](C)(O)[C@H](C)C[C@H](O)[C@]4(C(=O)O)CC[C@]32C)[C@@]1(C)CC(=O)O
C30H34N2O19
O=C([O-])C1=CC(=CC=[N+]2C3=CC(O)=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]4O)C=C3C[C@H]2C(=O)O)C[C@@H](C(=O)O)N1
C61H98O27
CC(=O)OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)CC[C@H](O[C@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]3(C)C[C@H]4O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
C58H104O6
CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCCC
C6H12O2
OC[C@H]1CCCOC1
C56H55NO9
CNCC1=CC=CC(C2=CC(O)=CC3=CC=C(CC(=O)O[C@H]4C[C@@H](C5=CC=C(O)C(OC)=C5)C[C@]5(C6=CC=C7C=CC=CC7=C6)CC6=CC(O)=C(OC)C=C6C[C@H]5[C@H](OC(C)=O)C4)C=C23)=C1
C13H12O3
O=C1C=CC[C@@H]([C@H]2O[C@@H]2C2=CC=CC=C2)O1
C59H114O6
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
C25H20N4O5
O=C1[C@@H]2CC3=C(NC4=CC=CC=C34)[C@@H](C3=CC=CC([N+](=O)[O-])=C3)N2C(=O)CN1CC1=CC=CO1
C69H134O6
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCC(C)CC
C27H29BrN2O5
COC1=C2C=C(C(=O)C3=CC=C(NC(=O)C4CCCCC4)C=C3)N(C)CCC2=C(Br)C2=C1OCO2
C32H20O6
O=C1C2=CC=CC=C2C(=O)[C@]12O[C@H](C1=CC=CC=C1)[C@]1(C(=O)C3=CC=CC=C3C1=O)[C@H]2C1=CC=CC=C1O
C18H13Cl2N5
NC1=C2C(C3=CC=C(Cl)C=C3)=CN(C3=CC=C(Cl)C=C3)C2=NC=[N+]1N
C19H36O11
CC[C@H](CCO[C@@H]1O[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O
C67H130O6
CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C
C26H40N2O5
CCCNC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@@H](O)[C@H]2CC(=O)NCC2=CC=CC=C2)[C@]1(C)CO
C28H48O2
CC(C)[C@H](C)C[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
C16H12N2O2
OCC1=CC=C(C2=NC=CC3=C2C2=CC=CC=C2N3)O1
C28H42O
C=C(C=CC(=C)[C@H]1CC[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C)C(C)=CO
C17H23NO7
CC[C@](O)(C(=O)OCC1=CC=C(NC(=O)CCC(=O)O)C=C1)[C@H](C)O
C42H52N2O10
C/C=C/[C@H](O)C(C)(C)[C@@H]1C/C=C\[C@@H]2O[C@@H]2C=C/C=C\C2=NC(=CO2)C(=O)O[C@@H](C(C)(C)[C@@H](O)/C=C/C)C/C=C\C=C/C=C[C@H](O)CC2=NC(=CO2)C(=O)O1
C26H37NO8
C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2C12C4O[C@H](CCCNC(C)=O)O[C@H]1CCC(C)(C)[C@H]2[C@H](O)C3(O)O4
C16H16O7
CC1=CO[C@]2(C1=O)[C@H]1C(=O)O[C@]3(C[C@@H]2C)C(C)=CC(=O)O[C@]13O
C15H22O3
C=C1[C@H]2CC(=O)C(CO)=C[C@@H]2[C@@H](C(C)C)C[C@@H]1O
C30H40O4
C=C(CC/C=C(/C)C(=O)O)C1=CC[C@@]2(C)[C@@H]3[C@H]4C[C@H](C(=C)C)[C@@]5(CCC(=O)O4)C[C@@]35CC[C@]12C
C28H32O15
COC1=CC2=C(C(O)=C1OC)C(=O)C(C1=CC=C(O[C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C=C1)=CO2
C17H21ClO6
C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(C)=O)CC(=C)[C@]1(O)C[C@H](Cl)[C@@](C)(O)[C@H]21
C50H96O6
CCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCC(C)C
C21H42N6O10
NCC[C@H](O)C(=O)NC1CC(N)C(OC2OC(CN)CC(O)C2N)C(OC2OC(CN)C(O)C2O)C1O
C26H32N2O2
COC1=C(C2=C3N=C4C=C3C(C)(C)[C@@H]2CCCCCCCC4)OC(C2=CC=CN2)=C1
C15H21NO9S2
O=S(=O)(O)C/N=C(\CC1=CC=C(O)C=C1)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
C10H15N3O4
C=C1C[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)N=C1N
C13H20O3
C[C@]1(O)CC[C@@H]2[C@@]3(CCC[C@@]2(C)C(=O)O3)C1
C14H16O3
CC(C)C1=CC=C2C(O)=CC(=O)[C@@](C)(O)C2=C1
C28H36O10
C=C1C(=O)[C@]23[C@H](OC(C)=O)[C@H]1C[C@H](OC(C)=O)[C@H]2[C@@]1(C=O)[C@H](C[C@H]3OC(C)=O)C(C)(C)CC[C@H]1OC(C)=O
C20H26N2O3
CC(=O)C1=CN(CCC(=O)N[C@@H]2CCOC(C)(C)C2)C2=CC=CC=C12
C18H28O4
CC/C=C\C[C@H]1O[C@@H]1/C=C/C(=O)CCCCCCCC(=O)O
C20H22O3
CC(C)C1=CC2=CC=C3C(=C2C(=O)C1=O)[C@@H](C=O)CCC3(C)C
C61H102O6
CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
C57H110O6
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C
C47H74O19
C[C@H]1[C@H](C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@@]34C[C@@]35CC[C@@H]3[C@@](C)(C[C@@H](O)[C@H](O)[C@]3(C)CO)[C@H]5CC=C4[C@@H]12
C28H58O
CCCCCCCCCCCCCCOCCCCCCCCCCCCCC
C12H15N5O5
CC(=O)NC1=NC2=C(C(=O)N1)N(COCCOC(C)=O)C=N2
C15H17N7O5S3.Na
CO[C@@]1(N=C([O-])CSCC#N)C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3C)CSC21.[Na+]
C21H22O10
CC1=CC(O)=C2C(=O)C3=C(O)C=C(O)C=C3[C@@](O)([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)C2=C1
C23H21N3O3S
CN1C(O)=C(C(=O)C[C@@H](NCC2=CC=NC=C2)C2=CC=CS2)C(=O)C2=CC=CC=C21
C15H22O6
COC1=CC=CC(/C=C/[C@@H](O)[C@@H](O)[C@@H](O)[C@H](C)O)=C1CO
C29H50O
CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H](C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C
C28H32O13
COC1=CC([C@H]2C3=CC4=C(OCO4)C(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)=C3C[C@@H]3COC(=O)[C@H]32)=CC(OC)=C1OC
C23H23N3O5
O=C(CCN1C(=O)[C@@H]2CC3=CC=CC=C3CN2C1=O)N[C@@H](CC1=CC=CC=C1)C(=O)O
C8H14N2O2S2
CS[C@H]1NC(=O)[C@@](C)(SC)N(C)C1=O
C35H64O7
CCCCCCCCCCCCC/C(O)=C1/CC[C@@H]([C@H](O)CC[C@H](O)CCCCCC[C@@H](O)C[C@@H]2C[C@H](C)OC2=O)O1
C27H33N3O4
CC1=CC=C(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(C2CC2)[C@H]4C(=O)NC2CCCCC2)C=C1C
C29H37NO3
COC1=CC=CC=C1[C@H](CCNCC1=CC=C(OC(C)C)C=C1)C1=CC=C(OC(C)C)C=C1
C51H59N3O6S2
CC1(CC[C@@]23/C=C/C(=O)CCC4=CC(=C(O)C=C4)OCCC4=CC(=C(O)C=C4)[C@@H]4CC(=O)C5=C(CC#CC6=CC(C(N)N)=C(C=C64)CSSC[C@H](C2)[C@H](O)C3)NC=C5)CCCC1
C76H92N4O7
CC[C@H](/C=C1\OC(=O)C2=C3C4=CC(O)=CC=C4C4=CC(=CC=C4)CNCCC4=CC(=CC=C4)[C@H]4NC[C@](C)(O)CC#C[C@@H](CO)C[C@H]5C[C@@]([C@@H]6CCN[C@H](NCCCC(C)C)C6)(C/C=C6\OC(=O)C7=C6CC[C@H]6[C@H]3CC[C@@]21[C@@H]76)C[C@@H]54)CC1=CC=CC=C1
C25H23NO5
COC1=CC=C(CN2COC3=C(C=C4C(=C3C)OC(=O)C3=CC=CC=C34)C2)C=C1OC
C24H32O5
CC(=O)O[C@H]1/C=C(/C)[C@H](O)C/C=C(/C)C[C@H](OC(=O)C2=CC=CC=C2)[C@H]1C(C)C
C23H32O6
CC(=O)O[C@H]1C[C@H]2CC[C@H]3[C@@H](CC[C@@]4(C)CC(=O)C[C@@H]34)[C@]23CO[C@@]1(OC(C)=O)C3
C22H22O7
COC1=C(O)C=C2OC(C3=CC=C(O)C(CC=C(C)C)=C3)=C(OC)C(=O)C2=C1O
C28H23ClN4O4
CC1=C(Cl)C=CC2=C1NC(=O)[C@]21N[C@@H](CC2=CC=CC=C2)[C@H]2C(=O)N(C3=CC=C(C(N)=O)C=C3)C(=O)[C@H]21
C16H21NO2
CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)CC1=CC=CC=C1)C2
C38H56O13
CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C
C63H108O6
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC
C29H55N5O6
CCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)CC(C)C
C27H32O10
COC(=O)[C@@H](O)[C@@H]1[C@@]2(C)[C@H]3CC[C@]4(C)[C@H]5[C@H](O[C@@H]6C(=O)[C@]1(C)C[C@]2(O)[C@H]6[C@@]53O)C(=O)O[C@H]4C1=COC=C1
C18H31NO3
CC(C)CC[C@@]1(CCN2C(=O)CCC2=O)CCOC(C)(C)C1
C20H21NO4
COC1=CC=C2C[C@@H]3C4=C(C=C5OCOC5=C4C2=C1OC)CCN3C
C42H40N4O13
NC1=N[C+](CCOC2=CC=C(C3=[O+]C4=CC(O[C@@H]5O[C@H](C(=O)O)[C@](O)(CC6=NC=NC6)[C@@H](O)[C@H]5O)=C(OC5(C6=CC=CC(O)=C6)CCCC5)C(O)=C4C(=O)C3)C=C2)C=C1