formula
stringlengths 2
25
| smiles
stringlengths 4
483
|
|---|---|
C10H11N5O2 | O[C@H]1CN[C@H](C2=NC(C3=CN=CC=N3)=NO2)C1 |
C24H28N2O5 | CC(=O)NCCCC[C@H](C(=O)O)N(C)C(=O)OCC1C2=CC=CC=C2C2=CC=CC=C21 |
C18H18N6O2 | CN1C[C@@H](NC(=O)C2=CC=CC=C2)C[C@H]1C1=NC(C2=CN=CC=N2)=NO1 |
C40H64O5 | C=C(/C=C/C=C(\C)CCC=C(C)C)[C@H]1CC[C@]2([C@H](CCCOC(=O)CCCCCCCCC)/C(=C(/C)C=O)CC[C@]2(C)O)[C@@H]1O |
C9H20 | CCCC[C@H](C)C(C)C |
C15H18O6 | CCC[C@@H](O)[C@@H](O)C1=CC=C2CC(=O)OC(=O)C2=C1OC |
C24H24N2O4 | CC1=COC2=C(C)C3=C(C=C12)C(C)=C(CCC(=O)NCCC1=CC=CC=N1)C(=O)O3 |
C36H28O15 | O=C(O)C1=CC(O)=C2C(=O)C3=C(O)C=CC=C3[C@@H]([C@H]3C4=CC(C(=O)O)=CC(O)=C4C(=O)C4=C(O[C@H]5O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]5O)C=CC=C43)C2=C1 |
C15H32O | CC[C@H](C)CCCCCCCCCCCO |
C29H36O6 | CC(=O)O[C@H]1/C(C)=C\C[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(OC(=O)C4=CC=CC=C4)C[C@H](C)[C@H](O)[C@H]13)C2(C)C |
C9H12O2 | CC(C)OC1=CC=CC=C1O |
C17H17NO7 | COC1=C(OC)C(O)=C2C(=O)C3=CC=C(O)C(OC)=C3NC2=C1OC |
C32H44N4O13 | C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)C(O)(O)[C@H]2O)OC=C(C(=O)OC2CCCCC2)[C@H]1/C=C/C1=C[N+](CCO)=CC(C(=O)O)=C1/N=C(\N)NC |
C25H24O12 | O=C(/C=C/C1=CC=C(O)C(O)=C1)O[C@H]1C[C@](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)(C(=O)O)C[C@@H](O)[C@H]1O |
C21H14N2S | C1=CC=C(C2=CC=C(C3=CN4C(=N3)SC3=CC=CC=C34)C=C2)C=C1 |
C23H20N2O5 | O=C(NCOC(=O)C1=CC=C(OCNC(=O)C2=CC=CC=C2)C=C1)C1=CC=CC=C1 |
C11H8N2O | OC1=CC=C2NC3=CC=CN=C3C2=C1 |
C53H102O6 | CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCCC(C)C |
C44H63N7O12S | CC[C@H](C)[C@H](NC(=O)N[C@@H]1CCCCNC(=O)[C@H](COC(C)=O)NC(=O)[C@H](CCC2=CC=C(O)C=C2)N(C)C(=O)[C@H](CCC2=CC=CC=C2)NC(=O)[C@H](CC[S+](C)[O-])NC1=O)C(=O)O |
C25H29NO5 | COC1=CC=C(/C=C2\OC3=C(C=CC(O)=C3CN3C[C@H](C)C[C@H](C)C3)C2=O)C=C1OC |
C55H106O6 | CCC(C)CCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCC(C)CC |
C23H29ClN2O2 | CCCCCCCCCC(=O)NC1=CC=C(C(=O)NC2=CC=CC(Cl)=C2)C=C1 |
C23H30O5 | CC(C)C[C@H]1C2=C(O)C(C=O)=C(O)C(C=O)=C2O[C@]2(C)C=CC(C(C)C)C[C@H]12 |
C18H16ClN5O2 | COC(=O)CNC1=NC(Cl)=NC(N(C2=CC=CC=C2)C2=CC=CC=C2)=N1 |
C22H22O11 | COC1=C(O)C=C2OC(C3=CC=C(O[C@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]4O)C=C3)=C(O)C(=O)C2=C1O |
C20H24N4O3S | COC1=CC=C(C(=O)NC(=S)NN2CCCC[C@@H]2C2=CC=CN=C2)C=C1OC |
C26H32O7 | COC1=CC=C([C@@H]2CC(=O)C3=C(C=C4OC(C)(CCCC(C)(C)O)CCC4=C3O)O2)C=C1O |
C34H42O22 | COC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)=C(C3=CC=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C3)OC2=C1 |
C53H59N3O7 | CN[C@@H]1C[C@H]([C@H](CO)C/C=C2\OC(=O)C3=C2CC[C@@]24/C=C/[C@H](NC)C5=CC(=CC=C5)C5=CC=C(O)C=C5C5=C6C(=O)O/C(=C\[C@H](CCO)CC7=CC=CC=C7)[C@]6(CC[C@@H]52)[C@@H]34)CCN1 |
C21H26N2O2 | C/C=C1\C[N@@+]2(C)[C@H]3C[C@@H]1[C@@H](CO)[C@@H]2CC1=C3N(C)C2=CC=C(O)C=C12 |
C20H16N4O2 | O=C1C2=NC=CN=C2N(CC2=CC=CC=C2)C(=O)N1CC1=CC=CC=C1 |
C26H27NO5 | CC1=C(C(=O)OC2CCCC2)[C@H](C2=COC3=CC=C(C)C=C3C2=O)C2=C(CCCC2=O)N1 |
C39H68O13 | CO[C@@H]1[C@@H](OC)[C@H](O[C@H]2[C@H](O[C@@H](CC[C@@H](C)[C@H]3C[C@@H](O)[C@@H]4[C@]3(C)CC[C@@H]3[C@@]5(C)CC[C@H](O)C[C@@H]5[C@@H](O)C[C@]34O)C(C)C)O[C@@H](CO)[C@H]2O)OC[C@H]1O |
C66H90N4O6S2 | CC(=O)O[C@@]12CCC3=CC(=C(O)C4=C3[C@H]3C=C[C@@]5(CCC[C@@H]5C3)O4)CN3C[C@@]4(CC3=O)[C@@H](CC[C@H]4C3=CC=CC=C3)C/N=C(\N)N[C@@]3(CCCC34CCCC4)SSC[C@H]3CC[C@H](C[C@]34CCCC43CCCC3)[C@H](CC1)[C@H](O)C2 |
C45H86O6 | CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC)OC(=O)CCCCCCCCC(C)C |
C28H44O | CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2C3=CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C |
C18H21NO4 | CC1=CC(=O)OC2=CC(OCC(=O)NC3CCCCC3)=CC=C12 |
C24H38N7O18P3S | CC(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)C(O)C(=O)NCCC(=O)NCCSC(=O)CC=O |
C37H47BrN4O5 | C/C1=C\[C@H](C)C[C@H](C)CC(=O)C[C@H](C2=CC=C(O)C=C2)NC(=O)[C@@H](CC2=C(Br)NC3=CC=CC=C23)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C1 |
C16H19NO6S | CC(=O)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](OC2=CC=C(CN=C=S)C=C2)[C@@H]1O |
C9H10O5 | COC1=CC=C([C@@H](O)C(=O)O)C=C1O |
C23H18Cl2N2 | ClC1=CC=C([C@@H]2[C@H]3CCC4=CC=CC=C4C3=NN2C2=CC=C(Cl)C=C2)C=C1 |
C27H27NO6 | CCC[C@@H](NC(=O)CC1=C(C)C2=CC3=C(OC(C)=C3C3=CC=CC=C3)C(C)=C2OC1=O)C(=O)O |
C61H118O6 | CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCC(C)C |
C20H25N5O | O=C1CC2(CCN(CC3CC3)CC2)N2N=CC=C2N1CC1=CC=NC=C1 |
C12H23N5O7 | NC(N)=NC[C@@H](O)C[C@H](NCCN[C@H](CC(=O)O)C(=O)O)C(=O)O |
C30H31NO6 | CC1=C(CC(=O)N2CCC(C(=O)O)(C3=CC=CC=C3)CC2)C(=O)OC2=CC3=C(C=C12)C(C(C)(C)C)=CO3 |
C21H27N3O4 | COC1=CC=C(CNC(=O)C[C@@H]2CCNC[C@@H]2CC2=NOC(C(C)=O)=C2)C=C1 |
C20H32O6 | C[C@@H]1[C@@H](O)C(=O)[C@H]2[C@@](C)(CO)CCC[C@]2(C)[C@@]12CC[C@@]1(CO[C@H](O)C1)O2 |
C45H88NO7P | CCCCCCCCC=CCCCCCCCCCCCC(=O)O[C@H](COC=CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN |
C28H37ClO10 | C=C1/C=C\[C@@H](OC(=O)CCC)[C@]2(C)[C@H]([C@@H](C)[C@H](OC(C)=O)[C@@H]3O[C@@H]32)[C@@H](OC(C)=O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl |
C19H13N3O3 | O=C1C2=CC3=C(C=C2N=C2C4=C(CCN21)C1=CC=CC=C1N4)OCO3 |
C23H32O5 | COC1=CC=C(C[C@H](C)[C@H](C)CC2=CC(OC)=C(OC)C(OC)=C2)C=C1OC |
C21H20O7 | CO[C@H]1C2=C(C=C3OC=C(C4=CC=C(O)C=C4)C(=O)C3=C2O)OC(C)(C)[C@H]1O |
C41H39N5O13 | [NH-]C1=NC(=O)C2=NC=[N+](C3=CC=CC=C3CC3=CC4=C(C(=O)C5=CC(CO)=CC=C5C4=O)C(OC[C@H](O)CC=O)=C3O[C@H]3O[C@@H](C4(O)CCCC4)[C@H](O)[C@@H](O)[C@@H]3O)C2=N1 |
C47H74O19 | CC1(C)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O)CC[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C(=O)O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 |
C21H20O9 | C[C@@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O |
C16H24O4 | CC(=O)O[C@H]1C[C@H](O)C2=CCC[C@H](C)[C@@]2(C)[C@H]1C(C)=O |
C31H44NO4 | COC1=C2OCOC2=CC2=C1[C@@H](CC(=O)/C=C/C=C(/C)CCC1=C(C)CCCC1(C)C)[N+](C)(C)CC2 |
C20H20N2O4 | COC1=CC=C(C(=O)N2CC[C@@]3(C2)C(=O)NC2=CC=C(OC)C=C23)C=C1 |
C15H16BrN2O | CN(C)C1=CC=[N+](CC(=O)C2=CC=C(Br)C=C2)C=C1 |
C57H98O6 | CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC |
C24H33NO5 | C=C1[C@H]2C[C@@H]3[C@H]4N5[C@@H]6[C@@H]7[C@](C)(CCC[C@@]74[C@H]([C@@H]2O)[C@@]3([C@@H]1O)[C@@H]6OC(=O)C(C)C)[C@H]5O |
C35H28N6O4 | CC(=O)NC1=CC=C(C2=NN(C3=CC=CC=C3)C(=O)/C2=C/[C@H]2C(=O)N(C3=CC=CC=C3)N=C2C2=CC=C(NC(C)=O)C=C2)C=C1 |
C23H21NO5 | C=CCN(CC=C)C(=O)COC1=CC(O)=C2C(=O)C=C(C3=CC=CC=C3)OC2=C1 |
C32H39N3O8 | C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](C(=O)O)[C@H](O)C5=CC=CC([N+](=O)[O-])=C5)CC[C@]4(C)[C@H]3CC[C@@]21C |
C16H15N | CC1(C)C(C2=CC=CC=C2)=NC2=CC=CC=C21 |
C10H17N3O3 | C/C(C[C@H]1CC(C)(C)OC1=O)=N/NC(N)=O |
C15H18N2O4 | COC1=CC=CC2=C1N(CCC(=O)NCCC(=O)O)C=C2 |
C22H34O5 | CC(=O)OCC1=CC(=O)C[C@H]2[C@@](C)(CC[C@H](C)CC(=O)O)[C@@H](C)CC[C@]12C |
C28H44O4 | C=C1CC[C@H](O)[C@@H](O)/C1=C/C=C1\CCC[C@@]2(C)[C@@H]1CC[C@@H]2[C@H](C)/C=C/[C@](C)(O)C(C)(C)O |
C18H26BrN3S | CC[C@H]1C[N@]2CC[C@H]1C[C@@H]2CNC(=S)NC1=CC=C(C)C=C1Br |
C46H78O4 | CCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)C3CC[C@@]4(C)C(CC[C@@H]4[C@H](C)/C=C/[C@H](C)C(C)C)[C@@]34C=C[C@]2(C1)OO4 |
C25H27N3O3 | COCCCN1CC(=O)N2C(C3=CC=CC=C3C)C3=C(C[C@H]2C1=O)C1=CC=CC=C1N3 |
C24H26O13 | COC1=C(OC)C(O)=C2C(=O)C=C(C3=C(O)C=CC=C3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)OC2=C1OC |
C21H19NO4 | COC1=CC=C(C(=O)C2=C(C)C3=CC=C(NC(=O)C4CC4)C=C3O2)C=C1 |
C22H20O6 | CC[C@H]1C[C@@H](O)C2=CC3=C(C=C2[C@H]1C(=O)OC)C(=O)C1=CC=CC(O)=C1C3=O |
C22H24O5 | CCCCCCC1=C(C)C2=CC=C(OC(=O)C3=CC=CO3)C(C)=C2OC1=O |
C26H25N3O3 | COC1=CC=CC(CCNC(=O)C2=CC=C(C3=CC(C4=CC=CC(OC)=C4)=NN3)C=C2)=C1 |
C20H20N2O2 | CC1=CC=CC(C(=O)N2CC[C@]3(C2)C(=O)N(C)C2=CC=CC=C23)=C1 |
C16H13NO5 | COC1=CC=C2C(=O)O[C@H](C3=CC=C([N+](=O)[O-])C=C3)CC2=C1 |
C25H26N4O5 | CCC(C)[C@H](NC(=O)[C@@H](CC1=CNC2=CC=CC=C12)N1C(O)=NC2=CC=CC=C2C1=O)C(=O)O |
C27H36O8 | COC(=O)C[C@H]1C(C)(C)C(=O)C[C@@H]2O[C@]34CC(=O)O[C@@H](C5=COC=C5)[C@]3(C)CC[C@H]([C@@]21C)[C@@]4(C)O |
C40H46O13 | C=C[C@@]1(C)C[C@@H](OC(=O)C2=CC=CC=C2)[C@H]2[C@](O)(C1=O)[C@H](OC(C)=O)C[C@H]1C(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(=O)C3=CC=CC=C3)[C@@]12CO |
C19H25N5O4 | CC[C@H](C)[C@H](NC(=O)N1CCN2C1=NC1=CC=CC=C12)C(=O)N[C@H](C)C(=O)O |
2C8H16O2.Ca | CCCCCCCC(=O)[O-].CCCCCCCC(=O)[O-].[Ca+2] |
C13H18O2 | C=C/C=C/[C@H]1OC[C@@H](/C=C/C=C/C)[C@H]1O |
C20H28O6 | C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3[C@@H](O)C[C@@H](OC(=O)/C(C)=C/C)[C@@]3(C)[C@@H](O)[C@H]12 |
C23H21N5O2S | C=CCN(C(=O)CSC1=NC2=C(N=CNC2=O)N1C1=CC=C(C)C=C1)C1=CC=CC=C1 |
C70H54O15 | OC1=CC=C(/C=C/C2=C3C(=CC(O)=C2[C@H](C2=CC=C(O)C=C2)[C@@H]2C4=CC(O)=CC(O)=C4[C@H](C4=CC=C(O)C=C4)[C@H]2C2=CC(O)=CC4=C2[C@@H](C2=CC(O)=CC(O)=C2)[C@H](C2=CC=C(O)C=C2)O4)O[C@@H](C2=CC=C(O)C=C2)[C@@H]3C2=CC(O)=CC(O)=C2)C=C1 |
C19H24O8 | COC1=CC(O)=C2C(=O)O[C@@H](C)C/C=C\[C@@H](O)[C@@H](O)[C@@H](O)C[C@H]3O[C@@H]3C2=C1 |
C31H50O | C=C(CCC(C)[C@H]1CC[C@@]2(C)C3CCC4C(C)(C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C)C(C)C |
C40H54O5 | CC1=CC(=O)CC(C)(C)[C@@]1(O)CC(=O)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O |
C23H33NO7 | C[C@]12CC/C(=N/OCC(=O)O)C=C1CC[C@@H]1[C@@H]2[C@H](O)C[C@@]2(C)[C@@H]1CC[C@]2(O)C(=O)CO |
C38H54O19 | CC(/C=C/C=C(\C)C(=O)O[C@H]1O[C@@H](CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
C65H114O6 | CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC |
C28H36N2O3 | CCCCCOC1=CC=C(/C=C/[C@]23NC(=O)CN2C2=CC=C(C)C=C2C3(C)C)C=C1OCC |
C15H19NO | CC(C)NC[C@H](O)C1=CC=C2C=CC=CC2=C1 |
C59H98O6 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCC |
C25H29N3O5S | COC1=CC2=C(C=C1OC)CN(C(=O)[C@H](CCSC)N1CC3=CC=CC=C3C1=O)[C@H](C(N)=O)C2 |
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