formula stringlengths 2 25 | smiles stringlengths 4 483 |
|---|---|
C45H86O6 | CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C |
C16H23N3 | C[C@]12CN3C[C@](C)(CN(C1)C3C1=CC=C(N)C=C1)C2 |
C12H21NO2 | CC(C)C(=O)O[C@H]1C[C@H]2CC[C@@H](C1)N2C |
C25H34N2O5 | C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCC(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C |
C29H46O | C/C=C(\CC[C@@H](C)C1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C)C(C)C |
C13H16N2O3S | OCC1=CC(CC2(NCC3=CC=CS3)COC2)=NO1 |
C23H44O3 | CCCCCCCC(=O)CCCCCCCCCCCCCC(=O)OC |
C19H20O6 | COC1=CC(OC)=C2C(=O)[C@@H](CC3=CC=C(O)C=C3)COC2=C1OC |
C21H21NO7 | COC1=CC2=C(C=C1OC)[C@@]1(O)C(=O)C3=CC(OC)=C(OC)C=C3C(=O)N1CC2 |
C15H16O5 | C=C[C@@]12COC(=O)C(=C)[C@@H]1[C@@H](O)[C@@H]1C(=C)C(=O)O[C@@H]1C2 |
C27H26N2O | CCOC1=CC=C(C(C2=C(C)NC3=CC=CC=C23)C2=C(C)NC3=CC=CC=C23)C=C1 |
C22H20O13 | COC(=O)[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@H](O)[C@H](O)[C@H]1O |
C14H23N2O2 | C[N@+]12CCCC[C@@H]1[C@@H](N1C(=O)CCC1=O)CCC2 |
C22H22O7 | CCOC(=O)[C@@H](C)OC1=CC=C2C(=O)C(OC3=CC=CC(OC)=C3)=C(C)OC2=C1 |
C30H39ClN4O4 | O=C(NC1=CC=CC(Cl)=C1)[C@H]1[C@@H]2C=C[C@]3(O2)[C@@H]1C(=O)N(CCCN1CCCCC1)[C@H]3C(=O)NC1CCCCC1 |
C30H50O3 | CC1(C)CC[C@]2(C)C[C@H](O)[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 |
C30H50O | CC(C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@]1(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@@]3(C)CC[C@]21C |
C57H96O6 | CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC |
C10H6N2O3 | N#CC(C#N)=CC1=CC(O)=C(O)C(O)=C1 |
C58H74N2O4 | C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@H]3C[C@H]4[C@@H](C[C@H](O)[C@H]5C[C@@H](O)[C@]6(CC[C@H](CCC7=CC=C8C=C9C=CC=C(CC(=O)C%10=CC=C%11CNCCC%11=C%10)C9=CC8=C7)C6)C[C@@]54C)[C@@H]3CC[C@@H]1[C@]2(C)O |
C20H36O3 | C[C@H](CC[C@@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1CCC[C@@]2(C)O)CC(=O)O |
C16H22O8 | CC(=O)O[C@@H](C)[C@H](/C=C/[C@H](O)[C@H](O)[C@@H]1CC=CC(=O)O1)OC(C)=O |
C42H55NO15 | CC[C@@]1(O)C[C@H](OC2CC(N(C)C)C(OC3CCC(OC4CCC(O)C(C)O4)C(C)O3)C(C)O2)C2=C(C=C3C(=O)C4=C(O)C=CC(O)=C4C(=O)C3=C2O)[C@H]1C(=O)OC |
C50H64N2O13 | C=CCC1=CC=C(O[C@H]2O[C@H]3[C@@H](O)[C@H](O)[C@]2(O)C[C@H](CC[C@]2(O)CC[C@H](CC4=CC=C(C(=O)O)C=C4)C2)[C@@H](O)CC#CO[C@H]3CCCO)C=C1C[C@@H](COC)[C@@H](CO)N1C=CC(C#N)=C1 |
C33H59NO7 | CCC[C@@H]1OC(=O)[C@@H](C)C[C@@H](C)CCCCCC[C@@H](CC)/C=C/C=C(\COC)CC[C@@H](O)[C@@H](O)C[C@H](O)C/N=C/1O |
C75H54O50 | O=C(OC[C@H]1O[C@H]2OC(=O)C3=CC(O)=C(O)C(=C3)OC3=C(C=C(OC4=C(O)C(O)=C(O)C=C4C(=O)O[C@H]4[C@H](OOC(=O)C5=CC(O)=C(O)C(O)=C5)O[C@@H]5COC(=O)C6=CC(O)=C(O)C(O)=C6C6=C(C=C(O)C(O)=C6O)C(=O)O[C@H]5[C@@H]4OOC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)=C3O)C(=O)O[C@@H]2[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H]1O)C1=CC(O)=C(O)C(O)=C1 |
C32H37N3O5 | COC1=CC=CC=C1CN1C(=O)[C@H]2[C@H](C(=O)NC3=CC=CC(C)=C3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@H]1CCCC[C@@H]1C |
C22H31N3O3 | O=C1C[C@@H]2CCN(C(=O)C3=CC=CC=C3)C[C@@H]2CCN1CCN1CCOCC1 |
C32H48O6 | C=C(/C=C/C=C(/COC(C)=O)[C@@H]1CC[C@]2([C@H](CCCO)/C(=C(\C)C=O)CC[C@@]2(C)O)[C@@H]1O)CCC=C(C)C |
C26H31N3O3 | C=CC(C)(C)C1=C(C[C@@H]2NC(=O)[C@H]3CCCN3C2=O)C2=CC3=C(C=C2N1)OC(C)(C)C=C3 |
C21H18N2 | CN(C)C1=CC=C(C2=C3C=CC=CC3=NC3=CC=CC=C23)C=C1 |
C18H17N3O3 | O=C(CC[C@@H]1NC(=O)C2=CC=CC=C2NC1=O)NC1=CC=CC=C1 |
C23H20N2O2 | CC(=O)N1C2=CC=CC=C2CCC2=CC=C(NC(=O)C3=CC=CC=C3)C=C21 |
C27H43NO2 | C[C@@H]1CC[C@@]2(NC1)O[C@H]1CC3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C1[C@@H]2C |
C21H32O9 | C=C1C[C@@H](O)[C@@H]2[C@H](OC(=O)[C@@H]2C)[C@H]2[C@@H](C)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]12 |
C23H34O6 | C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43CO)[C@@]1(O)CC[C@@]2(O)C1=CC(=O)OC1 |
C25H27NO6 | CC1=C(C)C2=CC=C(OC(=O)[C@@H](NC(=O)OCC3=CC=CC=C3)C(C)C)C(C)=C2OC1=O |
C42H43N3O6 | CCC1=NC(N2CCNCC2)=C(C2=CC=CC(CCC3=C4[O+]=C(C5=CC=C(O)C=C5)CC(=O)C4=C(O)C(OC)=C3OCCC3=CC=CC=C3)=C2)[CH-]1 |
C27H40O3 | CC(=C/C=C/C(C)=C/C=C/C=C(\C)CCCO)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C |
C38H50O7 | C=C(C)[C@H](C[C@@H](O)C(=C)C)C[C@@]12C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)C(C(=O)C3=CC=C(O)C(O)=C3)=C1O)C2=O |
C47H52N4O13 | CNC[C@@H]1CC[C@H]([C@@H]2CNC(=O)C2)C[C@]12OC1=C(C=C3C(=O)C=C(C)OC3=C1[N+]1=CC3=CC=NC3=C1)C[C@H]2OOC[C@@](O)(CC1=CC=C(O)C2=CC=C(O)C=C12)[C@@H](O)[C@H](O)[C@H](O)CO |
C47H90O6 | CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCC(C)C |
C35H44N2O9 | COC(=O)[C@H]1[C@H]2C[C@@H]3C4=C(CCN3C[C@H]2C[C@H](OC(=O)CCC2=CC(OC)=C(OC)C(OC)=C2)[C@H]1OC)C1=CC=C(OC)C=C1N4 |
C15H18O3 | C=C1C(=O)O[C@H]2C[C@@]3(C)O[C@@]12C[C@H]1C(C)=CC[C@H]13 |
C64H82N4O7 | C=C1/C=C/C=C(\[C@H]2CC[C@@]3([C@@H]4CC[C@H](O)CC5=CC=CC(=C5)CC[C@H](O)CN[C@@H]5C(=O)N[C@@H](N)C6=CC=CC(=C65)CC(=O)/C(C)=C/4CC[C@@]3(C)O)[C@@H]2O)COCC#CC/C(CCCC2=CC=CC=C2)=C/C[C@@H]1NCC |
C26H30O8 | C=C1C[C@H]2[C@@]3(C)C=CC(=O)C(C)(C)C3=C(O)C(=O)[C@@]2(C)[C@@]2(C(=O)OC)C(=O)[C@@H](C)OC(=O)[C@@]12C |
C54H94O6 | CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCCC |
C16H16O6 | C[C@H]1O[C@H](CC(=O)O)CC2C(=O)C3=CC=CC(O)=C3C(=O)C21 |
C8H10N2OS | COC1=CC=C(NC(N)=S)C=C1 |
C25H33N5O3 | COC1=C2C(=CC3=C1OCO3)CCN(C)[C@H]2C1=NN=NN1[C@H](C)[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2 |
C58H75N9O5 | CCN[C@@H]1C=C2C=CC[C@@H]3CCCC[C@](C)(CC4=CC=C(N)N=C4)CC4=CC=CC5=C4C(=O)[C@]4(O[C@@]4(C/C=C(\C)C4([C@@H](NC(=N)NC)C6=CC=NC7=C6CC[C@H](NC)N7)CCCC4)C5=O)C(=O)OC[C@@H]1C[C@H]23 |
C18H16N6O2 | O=C(NCC1=CC=CN=C1)C1=CC(C(=O)NCC2=CC=CN=C2)=NC=N1 |
C50H95NO10 | CCCCCC/C=C\CCCCCCCCCCCCCC[C@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCC/C=C\CCCCCCCC |
C29H32O15 | CC(=O)O[C@H]1[C@@H](O)[C@H](C)O[C@@H](OC[C@@H]2O[C@@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O |
C39H59NO7 | CNC1=CC=CC=C1C(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]45C[C@]4(CC[C@H]5[C@H]4C[C@H]([C@H](O)C(C)(C)O)O[C@H]4OC)[C@]3(C)[C@H](O)C[C@H]2C1(C)C |
C6H15NO3 | OCCN(CCO)CCO |
C25H31NO9 | COC[C@H]1OC(=O)[C@@H]2[C@H](O)N=C(O)[C@@]23C(=O)C2=C([C@H](OC(=O)C(C)C)C[C@]4(C)C(=O)CC[C@@H]24)[C@@]13C |
C26H34O13 | CO[C@@H]1OC[C@@H](O[C@H]2OC[C@@H](OC(C)=O)[C@H](OCC3=CC=CC=C3)[C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O |
C19H24NO3 | COC1=CC=C2C[C@@H]3[C@H]4C=C[C@H](O)[C@H]5OC1=C2[C@]45CC[N+]3(C)C |
C21H20ClN5OS | O=C(NC1=CC=CC=C1Cl)[C@H]1SC2=NN=C(C3=CC=CC=C3)N2NC12CCCC2 |
C24H34O8 | CC(=O)OC[C@@]12[C@H](CC[C@H](O)[C@]13CO3)[C@@](C)(CCC1=COC=C1)[C@H](C)[C@@H](O)[C@@H]2OC(C)=O |
C33H48O6 | CC1=C[C@H]2C(=O)O[C@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C(\C)[C@]2(O)CC1=O)O[C@@]1(CC[C@H](C)[C@@H](C(C)C)O1)C3 |
C22H22O7 | COC1=C(C2=CC=C(O)C=C2)OC2=C(OC)C(O)=C(CC=C(C)C)C(O)=C2C1=O |
C54H91N3O17 | C/C1=C/C=C\[C@@H](C)[C@@H]([C@H](C)CCC/C=C/CCCN=C(N)N)OC(=O)/C=C/C=C/[C@@H](C)[C@@H](O)C[C@H](O)[C@H](C)[C@H](O)CC[C@H](C)[C@H](O)C[C@]2(O)O[C@@H](C[C@H](OC(=O)CC(=O)O)C[C@H](O)C[C@@H](O)C[C@@H]1O)C[C@H](O)[C@@H]2O |
C27H37ClN2O7 | COC1=CC2=CC(=C1Cl)/N=C(\O)C[C@H](O)[C@@H](C)C[C@H](C)[C@@H]1C[C@@](O)(N=C(O)O1)[C@H](OC)/C=C/C=C(\C)C2 |
C39H66O32 | CO[C@@H]1[C@H](O[C@H]2[C@H](O)[C@H](O)[C@H](O[C@H]3[C@H](O)[C@H](O)[C@H](O)O[C@@H]3CO)O[C@@H]2CO)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)[C@@H]1OC(C)=O |
C22H22O7 | COC1=CC(O)=C2C(=O)C(CC=C(C)C)=C(C3=CC(O)=C(OC)C=C3O)OC2=C1 |
C60H116O6 | CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC |
C36H67N11O8S2 | CSCC[C@H](NC(=O)[C@H]1CCCN1)C(=O)N[C@@H](CO)C(=O)N[C@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(N)=O |
C66H128O6 | CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCC |
C20H31NO3 | C/C1=C\[C@@H](O)[C@H]2[C@H](C/C(C)=C/CC1)OC(=O)[C@@H]2CN1CCCCC1 |
C90H158N4O42 | CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)C([C@H](O)[C@@H](CO)O[C@]4(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)C([C@H](O)[C@@H](CO)O[C@]5(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)C([C@H](O)[C@H](O)CO)O5)O4)O3)[C... |
C15H18N2O5 | CC(=O)C1=CC=C(NC(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@H]3O)C=C1 |
C68H132O6 | CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)CC |
C8H16O4 | CCOC(=O)C(OCC)OCC |
C30H50O3 | CC1(C)CC[C@]2(CO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 |
C22H23NO6 | CC[C@H](NC(=O)CC1=C(C)C2=CC3=C(C=C2OC1=O)OC1=C3CCCC1)C(=O)O |
C49H75N11O15 | CCC(C)CCCCCCCCC1/N=C(\O)[C@H]([C@@H](C)O)/N=C(\O)C(CC(N)=O)/N=C(\O)C2CCCN2C(=O)C(CCC(=O)O)/N=C(/O)C(CC(N)=O)/N=C(\O)C(CC2=CC=C(O)C=C2)/N=C(\O)C(CC(N)=O)/N=C/1O |
C24H38O4 | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C |
C33H50N2O5 | CC(C)(C)O/C=C(/C(=O)OC(C)(C)C)[C@H]1C[C@H]2N(CC[C@@]23C(O)=NC2=CC=CC(O)=C23)C[C@@H]1C(C)(C)C(C)(C)C |
C14H17NO7 | N#C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=CC(O)=C1 |
C30H42N7O18P3S | 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)/C=C/C1=CC=C(O)C=C1 |
C58H112O6 | CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCC |
C9H10O4 | CCOC(=O)C1=CC(O)=CC(O)=C1 |
C27H35NO7 | CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@H](C)[C@]23CC2=C(O)C=C4C(=O)NCC4=C2O3)C(C)(C)[C@@H]1OC(C)=O |
C31H30N4O4 | COC1=CC=C2NC3=C(CCN4C(=O)N(C5=CC=C(C(=O)NCCCC6=CC=CC=C6)C=C5)C(=O)[C@]34C)C2=C1 |
C61H102O6 | CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC |
C16H18O3 | COC1=CC(C)=C2C(=O)C(=O)C(C)=CC2=C1C(C)C |
C16H29NO10S3 | CSCCCCCC(=O)CC/C(=N\OS(=O)(=O)O)S[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O |
C24H22ClNO7 | COC1=CC(OC)=C2C(=O)[C@@]3(OC2=C1Cl)C(=O)C=C(NCC1=CC=C2OCOC2=C1)C[C@H]3C |
C61H75N3O5 | C[C@@H]1CC2=C3[C@@H]4C5=C6C[C@@H](CC7=CC(=CC=C7)CCCC[C@H]7[C@]68C(=O)OC(=C(O)[C@@H]6CC[C@@H]9[C@H]%10C[C@@H](CN9[C@H]6CC6CCCCC6)[C@@H](CC2)N3C%10)[C@@]8(CC5)[C@]72OC(=O)C3=C(CCCN)C=CC=C32)[C@@H]41 |
C19H24O2 | OC1=CC=CC=C1[C@@H]1O[C@@H]2CCCC[C@H]2C2=CCCC[C@@H]21 |
C30H46O6 | CC(C)=CCC[C@H](C)[C@H]1CC[C@@]2(C)C3=C([C@H](O)C[C@]12C)[C@]1(C)[C@@H](CC3=O)[C@@](C)(C(=O)O)[C@@H](O)C[C@H]1O |
C16H20N2O4 | NC[C@H]1O[C@H](CC2=NOC(C3=CC=CC(O)=C3)=C2)CC[C@@H]1O |
C54H100O6 | CCCCCC=CCC=CCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC |
C8H10O2 | CCC1=CC=CC(O)=C1O |
C45H74O11 | CC[C@H]1C=CC=CC[C@@H](C)[C@@H](O)C(C)(O)C(=O)C(C)[C@@H](O)[C@@H](C)C(=O)[C@H](C)C(O)[C@@H](C)C=CC(=O)O[C@H]2C(C)[C@@H](CC1)O[C@@]1(CC[C@H](C)[C@H](C[C@H](C)O)O1)[C@@H]2C |
C43H47N3O12 | CCC1=C2C=CN=C2C=[N+]1C1=C2O[C@@]3(CC=C[C@@H]([C@@H]4CNC(=O)C4)C3)[C@H](OOC[C@@](O)(CC3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H](O)CO)CC2=CC2=C1OC(C)=CC2=O |
C46H74O16 | CC(C)=C[C@H]1C[C@](O)([C@H]2CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)C(C)(C)[C@@H]4CC[C@]23C)C(=O)O1 |
C20H24O5 | COC1=CC([C@H]2O[C@H](C3=CC=C(O)C(OC)=C3)[C@@H](C)[C@@H]2C)=CC=C1O |
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