BASF-We-Create-Chemistry/CoconutSmiles2NameBitextMining

formula stringlengths 1 139	smiles stringlengths 1 1.53k
C37H47N3O8S2	CC(C)[C@H]1CSSC[C@H]([C@H]2CC3=C4C=C(CC#CC5=C(C=CC(O)=C5OCO)CCC(=O)C[C@H](O)CC4)C(O)=C3O[C@@H]2O)[C@H]2CCNC(=[NH+]2)N1
C46H80O2	C=C1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCCCCCCCCCCCCCC)C(C)(C)[C@H]5CC[C@]43C)[C@H]2[C@@H]1C
C25H35N3O2	C[C@]12CCC3C(CC[C@H]4CC(O)CC[C@]34C)C1CC/C2=N/NC(=O)C1=CC=NC=C1
C23H24N6	N#CC1=CC=C2C(C3=CC4=CC(CN5CCC(CN)CC5)=CC=C4N3)=NNC2=C1
C32H32N2O4	COC1=CC=C(CC(=O)N(CCN(C(=O)CC2=CC=C(OC)C=C2)C2=CC=CC=C2)C2=CC=CC=C2)C=C1
C14H22O4	CC1(C)CCC(=O)[C@@]2(C)OO[C@H]3C[C@]12CC[C@@H]3O
C30H52N2O2	C[C@@H](N)[C@@H](O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC[C@H](O)[C@@H](C)N
C14H20O	CC(C)[C@@H]1CC[C@@H](C)C2=CC=C(O)C=C21
C21H30O7	C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@@]12C(OC)OC3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O
C15H28O3	CCCC[C@H](O)CCCCCCC/C=C/C(=O)O
C84H92N8O35	COC(=O)[C@@H]1NC(=O)[C@@H]2NC(=O)[C@@H](NC(=O)[C@H]3NC(=O)[C@H]4NC(=O)[C@@H](NC(=O)[C@@H](N)C5=CC=C(O)C(=C5)OC5=CC4=CC(O)=C5C)[C@H](O)C4=CC=C(C=C4)OC4=CC3=CC(=C4O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)OC3=CC=C(C=C3)[C@@H]2O[C@@H]2C[C@H](N)[C@@H](O)[C@H](C)O2)C2=CC(=C(O)C=C2)C2=C(O[C@@H]3O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]3O)C=C(O)C=C21
C20H24O7	COC1=CC(O)=CC([C@@H]2OC[C@@H](CC3=CC=C(O)C(OC)=C3)[C@@]2(O)CO)=C1
C34H54O5	COC(=O)[C@]12CC[C@@H](C)[C@@](C)(O)[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@@H]5OC(C)(C)OC[C@@]5(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
C61H108O6	CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
C15H16O3	CC1=CC2=C(C=C1O)C1=C(CC[C@H]2C)C(=O)OC1
C24H34O11	CC(=O)O[C@H]1C/C(C)=C\[C@@H]2OC(=O)[C@@](C)(O)[C@@]2(O)[C@@H](OC(C)=O)[C@H]2[C@](C)(O)[C@H](O)C=C[C@]2(C)[C@@H]1O
C23H28N4O4	COC1=CC=C(C(=O)N2C[C@H]3C[C@H](C2)C2=CC=C(NC(=O)NC(C)C)C(=O)N2C3)C=C1
C31H50O2	CC[C@H](/C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
C56H108O6	CCC(C)CCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCC(C)C
C24H35ClN10O10	NC(=O)OC[C@@H](O)C[C@H](NC(=O)[C@H]1NCCC[C@@H]1O)C(=O)N[C@H](CC1=CN=C(N)N1)C(=O)N[C@H](C(=O)O)[C@H](O)C1=NC=C(Cl)N1
C26H40O9	C[C@H](CO)C1=CC2=C(C(O)=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC2
C17H22O2S	CC(=O)SCC1=C[C@@H]2CC3=C(OC=C3)C(C)(C)[C@@H]2CC1
C20H24O7	C=C1C(=O)O[C@@H]2[C@@H]1[C@@H](O)[C@@H](C(=C)C=O)[C@](C)([C@@H]1CO1)[C@@H]2OC(=O)/C(C)=C\C
C28H44N4O4	CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H]([C@@H](C)CC)N(C)C)[C@@H](C(C)C)OC2=CC=C(C=CNC1=O)C=C2
C48H92NO8P	CCCCCCC=CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
C11H20N2O5	CC(C)CC(NC(=O)CC[C@H](N)C(=O)O)C(=O)O
C32H48O4	CC(=O)O[C@@H]1CC[C@]2(C)C3=CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2[C@@]1(C)C(=O)O
C6H8O3	CC1=C(O)C(=O)[C@H](C)O1
C30H40N2O4	C[C@]12C=C/C(=N\OCC(=O)NCCC3=CC=C(O)C=C3)C=C1CC[C@H]1[C@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
C17H20O7	C=C(C)[C@@H]1[C@@H]2OC(=O)[C@@H]1[C@]1(O)[C@H]3O[C@H]3[C@]3(OC(C)=O)CO[C@H]2[C@]13C
C25H22N2O4	CC1=C(C)C2=CC3=C(C=C2O1)OC(=O)C(CCC(=O)NC1=CC=C2NC=CC2=C1)=C3C
C22H25N3O5S	COC1=CC(C(=O)NC(=S)N2C[C@@H]3C[C@H](C2)C2=CC=CC(=O)N2C3)=CC(OC)=C1OC
C24H23ClN2O5	CC1=C(C)C2=CC(Cl)=C(OCC(=O)N3C[C@H]4C[C@@H](C3)C3=CC=CC(=O)N3C4)C=C2OC1=O
C22H18O10	COC1=CC2=C(OC(=O)C(C3=CC4=CC(OC)=C(O)C(OC)=C4OC3=O)=C2)C(OC)=C1O
C19H28O3	O[C@@]12O[C@@]34CCCCC3CC13CCC2CC1CCCC[C@]13O4
C32H46O9	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[C@@H]2OC(C)(C)O[C@H]21
C53H86O22	CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1
C31H35N3O5	CCOC1=CC=C(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(CC2=CC=CC=C2)[C@H]4C(=O)NC2CCCCC2)C=C1
C26H24O5	CC1=CC=C2C=CC=CC2=C1COC1=CC=C2C(C)=C(CCC(=O)O)C(=O)OC2=C1C
C21H17BrN2O4	CCOC(=O)C1=C(CCN2C(=O)C3=CC=CC=C3C2=O)C2=CC(Br)=CC=C2N1
C20H30O2	C#C[C@H](O)/C=C/CCCCCCCCCC/C=C/[C@@H](O)C#C
C26H30O5	CC(C)=CCCC1=CC(/C=C/C(=O)C2=CC3=C(C=C2O)O[C@@H](C(C)(C)O)C3)=CC=C1O
C11H12O3	CC1=CC(O)=C2C(=O)CC[C@H](O)C2=C1
C23H22N4S	CC1=CC=C2SC(NC3=CC=CN=C3N3CC(C)(C)C4=CC=CC=C43)=NC2=C1
C31H32O13	CC1=CC(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)=C2C3=C(C(=O)C4=C(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)C=CC=C4C3=O)C(O)=CC2=C1
C55H106O6	CCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC(C)C
C36H64O18	CCCC(O)CC(=O)O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OCC(O)CCCCCCCCCCCCC(O)C(=O)O)O[C@@H]2COC(C)=O)O[C@H](CO)[C@@H](O)[C@@H]1O
C54H84O24	C=C(C)[C@H]1[C@@H]2C[C@@]3(C)C4=CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](OC)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@@H]4CC[C@]13C(=O)O2
C57H98O6	CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCC
C35H28N4O5	CC1=CC=C(C2C3=C(C[C@H]4C(=O)N(C5=CC=CC=C5C(=O)N[C@H](C(=O)O)C5=CC=CC=C5)C(=O)N24)C2=CC=CC=C2N3)C=C1
C18H18N4O	O=C(NCCC1=CC=CC=C1)C1=CC=C(CN2C=NC=N2)C=C1
C44H78O13P2	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)O
C46H77NO13	CO[C@H]([C@H](C)/C=C/N(C)C=O)[C@@H](C)C(=O)CC[C@H](C)[C@H](O)[C@H](C)[C@H]1OC(=O)/C=C\C(C)=C/[C@H](O)[C@H](OC)C[C@@H]2C=CC[C@@H](C[C@H](OC)[C@@H](CO)[C@@H](OC)C[C@@H](OC)[C@@H]1C)O2
C27H29NO6	CCC1=CC(=O)OC2=CC(OC(=O)[C@H]3CC[C@@H](CNC(=O)OCC4=CC=CC=C4)CC3)=CC=C12
C35H56O8	C[C@@H]1CC[C@]2(C(=O)O)CC[C@H]3C(=CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O)[C@@H]5O)CC[C@]43C)[C@@H]2[C@]1(C)O
C59H114O6	CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C
C27H30O17	O=C1C=C(C2=CC(O)=C(O)C(O)=C2)OC2=C([C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)C(O)=C([C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)C(O)=C12
C17H30N2	C[C@@H]1C[C@H]2C[C@]3(CCCCN3)[C@@H]3C[C@H]2[C@H](C1)N(C)C3
C9H11NO	OC1=CC=CC2=C1CNCC2
C48H66N5O10.2C2H4O2.Gd	CC(=O)[O-].CC(=O)[O-].CCC1=C(CC)C2=CC3=NC(=CN=C4C=C(OCCOCCOCCOC)C(OCCOCCOCCOC)=CC4=NC=C4N=C(C=C1[N-]2)C(CCCO)=C4C)C(C)=C3CCCO.[Gd+3]
C36H44N4O8	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(CCC(=O)O)C(C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O)N2)N5)N4)N3
C23H32O4	CC(=O)C1=C(O)C(C(C)C)=CC2=C(C[C@@]3(O)CCCC(C)(C)[C@@H]3CC2)C1=O
C17H15NO3	COC1=CC2=C[N+]3=C4C(=CC([O-])=CC4=C2C=C1OC)CC3
C10H11N5O2	O[C@H]1CN[C@H](C2=NC(C3=CN=CC=N3)=NO2)C1
C20H33N3O	CC1=CC=C(C)N1CCCC(=O)NC[C@@H]1CCCN2CCCC[C@H]12
C20H28O6	C=C1C(=O)[C@@]23C(O)[C@H]1CCC2[C@]12COC3(O)[C@@H](O)C1C(C)(C)CCC2O
C74H128O18	CO[C@H]1C[C@H](CC[C@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)/C(C)=C/C[C@H](O)C[C@H]3C=CC[C@@H](C[C@H](O)[C@@H](C)[C@@H](O)C[C@@H](O)[C@H](C)[C@H](O)[C@@H](C)[C@H]([C@@H](C)CC[C@H]4C[C@H](OC)C[C@H](C)O4)OC(=O)/C(C)=C/CCC[C@H]4C=CC[C@H](C4)C[C@H](OC)[C@@H](C)[C@@H](O)C[C@@H](O)[C@@H]2C)O3)O[C@@H](C)C1
C44H66O14	CCOC(=O)[C@H]1O[C@@H]([C@@]2(C)O[C@]3(O[C@]4(C=C[C@H]3O)O[C@H]([C@@H](C)C(=O)[C@@H](C)[C@@H](O)[C@H](C)C[C@H](C)C3=CC=C(CC)C(O)=C3C(=O)O)[C@@H](C)C[C@H]4C)[C@H](C)[C@H]2OC)C[C@H]1O
C53H92O6	CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\CCCC)OC(=O)CCCCCCCCC/C=C\CCCCCC
C16H20N2O3	COC(=O)N1C[C@@H](C2=CC=CC=C2)[C@@H]2NC(=O)CCC[C@@H]21
C23H35NO7	C=C1C[C@H](OC(C)=O)[C@]2(O)[C@H](CC2(C)C)/C(CO)=C\[C@H](O)[C@@H]1NC(=O)/C=C(\C)CCO
C26H38O8	C=C1[C@@]2(C)C[C@H]3[C@](C)(CCC(=O)O)[C@@H](C(C)(C)O)CC[C@]3(C)[C@]1(C(=O)OC)C(=O)[C@@](C)(O)C2=O
C30H32O19	C[C@@H]1O[C@@H](O[C@@H]2[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C(O)=C3)O[C@H](COC(=O)CC(=O)O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O
C19H12O6	O=C1OC2=CC=CC=C2C(=O)[C@H]1C[C@H]1C(=O)OC2=CC=CC=C2C1=O
C29H37NO6	CCN1C[C@]2(C)CC[C@H](OC)[C@]34C5C[C@@H]6CC[C@@](O)(C5C(=O)O6)C(C13)[C@@H](OC(=O)C1=CC=CC=C1)C24
C16H17NO4	O=[N+]([O-])C1=CC=C([C@H]2OC[C@]3(CO2)C[C@H]2C=C[C@@H]3C2)C=C1
C58H112O6	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)C
C23H30O7	CC1=CC(O)=C(O)C(O)=C1C(=O)O[C@@H]1C[C@]2(C)C1=C(CO)[C@@H](O)C1CC(C)(C)CC12
C6H5N3O	O=CC1=NC2=CC=CN2N1
C37H47NO11	CO[C@H]1/C=C/O[C@@]2(C)OC3=C(C)C=C4C(O)=C(C=C(O)C4=C3C2=O)/N=C(O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
C46H86NO8P	CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\CCCCCCCC
C24H24N4O4	COC1=CC=C(C2=NN(CC(=O)NCCC3=CNC4=CC=CC=C34)C(=O)C=C2)C=C1OC
C51H98O6	CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)CC
C28H35NO3	COC1=CC=C([C@H](C)NCC[C@@H](C2=CC=C(OC(C)C)C=C2)C2=CC=CC=C2OC)C=C1
C25H36O6	C=C1[C@@H]2CC[C@]3(O)[C@@](CC[C@@H]4[C@](C)(C(=O)O)[C@@H](O)CC[C@]43C)(C2)[C@H]1OC(=O)/C(C)=C/C
C26H23NO3	CC1=CC=CC(N2COC3=C(C=C4C(C5=CC=CC=C5)=CC(=O)OC4=C3C)C2)=C1C
C61H118O6	CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCC(C)C
C26H32O2	C[C@@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CC(=CC1=CC=CC=C1)C2=O
C12H17NO3	COC1=CC=CC=C1C(=O)OCCN(C)C
C12H23BrO2	O=C(O)CCCCCCCCCCCBr
C23H28N2O3	C=CC[C@@]1(O)C(=O)N2C(=C1C(=O)N1CCCCC1)C1=CC=CC=C1CC2(C)C
C14H15N3O2	C[C@H]1N=C(O)[C@@H](CC2=CNC3=CC=CC=C23)N=C1O
C22H32O6	C=C1[C@@H]2CC(OC(C)=O)[C@H]3C45CCCC(C)(C)[C@H]4[C@H](O)C(O)(OC5)[C@]3(C2)[C@@H]1O
C28H34O15	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(O[C@@H]4OC(CO[C@@H]5OC(C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1O
C27H38O8	C=C[C@@]1(C)CCC2=C([C@H]1OC(C)=O)[C@H](OC(C)=O)C[C@@H]1[C@]2(C)[C@@H](OC(C)=O)CC[C@@]1(C)C(=O)OC
C16H16O6	C[C@H]1O[C@H](CCO)C[C@@]23O[C@]12C(=O)C1=C(O)C=CC=C1C3=O
C20H30O8	CCC(C)C(=O)O[C@H]1C[C@@](C)(O)[C@@]23O[C@@H]2[C@H](O)[C@@](C)(O)[C@@H]3[C@H]2OC(=O)[C@@H](C)[C@@H]21
C23H23N3O3	C=CC(C)(C)[C@@]12C[C@H]3C(=O)NC4=CC=CC=C4C(=O)N3[C@@H]1NC1=CC(O)=CC=C12
C14H14O6	CC[C@@H]1C(=O)O[C@]23C=C[C@@H]4C(C(=O)O)=CO[C@H](O[C@H]12)[C@@H]43
C30H40O4	CC(/C=C/C=C(C)/C=C/C=C(\C)C(=O)O)=C1/C(=O)C[C@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@]12C

C37H47N3O8S2

CC(C)[C@H]1CSSC[C@H]([C@H]2CC3=C4C=C(CC#CC5=C(C=CC(O)=C5OCO)CCC(=O)C[C@H](O)CC4)C(O)=C3O[C@@H]2O)[C@H]2CCNC(=[NH+]2)N1

C46H80O2

C=C1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCCCCCCCCCCCCCC)C(C)(C)[C@H]5CC[C@]43C)[C@H]2[C@@H]1C

C25H35N3O2

C[C@]12CCC3C(CC[C@H]4CC(O)CC[C@]34C)C1CC/C2=N/NC(=O)C1=CC=NC=C1

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