formula stringlengths 1 139 | smiles stringlengths 1 1.53k |
|---|---|
C15H22O2 | CC(C)[C@@H]1CC[C@@]2(C)C(=O)CCC(C=O)=C[C@@H]12 |
C18H16N2O3 | CC1(C)OC(=O)C2=C1NC(=O)C[C@@H]2C1=CC=C2N=CC=CC2=C1 |
C8H12O | CC(=O)[C@H](C)CC1=CC1 |
C61H110O5 | CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)OCCCCCCCCCCCCCCCCCC |
C42H52O11 | COC1=CC=C([C@@H](O)[C@H](C)OC2=CC=C([C@H]3O[C@@H](C4=CC=C(O[C@@H](C)[C@H](O)C5=CC=C(OC)C(OC)=C5)C(OC)=C4)[C@@H](C)[C@H]3C)C=C2OC)C=C1OC |
C26H27NO7 | CCCC1=CC2=C(C=C1OC(=O)N1CCOCC1)OC=C(C1=CC=C3OCCCOC3=C1)C2=O |
C14H14N4O2 | CC1=CC=NC=C1C(=O)NNC(=O)C1=CN=CC=C1C |
C26H41NO7 | CCCCCCC(C)CC(C)/C=C/C(=O)N[C@H]1CC2(O[C@H]1O)[C@@H]1O[C@@H]1[C@](O)(CC(C)=O)[C@@H]1O[C@@H]12 |
C38H55Br4N3O8 | CCC(C)CCCCCCCCCCCCC(=O)NCC(O)C1=CC(Br)=C(OCCCNC(=O)C2=NO[C@@]3(CC(Br)=C(OC)C(Br)=CO3)[C@H]2O)C(Br)=C1 |
C25H18Cl2N2O3 | O=C1C([C@@H]2C[C@@H](C3=CC=CC=C3)[C@@H](C3=CC(Cl)=CC(Cl)=C3O)N=N2)=C(O)C2=CC=CC=C12 |
C42H52N2O10 | CCCCCCCCCCCCCCCCCC(=O)NC1=CC=C(C(=O)CC(=O)NC2=CC(OC3=CC(C(=O)O)=CC(C(=O)O)=C3)=CC=C2C(=O)O)C=C1 |
C15H20O2 | C=C1CC[C@H]2[C@@H]([C@H]3C(C)=COC(=O)[C@@H]13)C2(C)C |
C22H22BrN5O2 | CN1C(=O)C2=C(N=C(NCCC3=CC=CC=C3)N2CC2=CC=CC(Br)=C2)N(C)C1=O |
C20H27N3O3 | CC[C@@H]1CN(C(=O)C2=CC=C(C#N)C=C2)[C@H](CO)[C@@H]1CN1CCOCC1 |
C24H36O4 | C[C@]1(CO)CCC[C@@]2(C)C1CC[C@@]1(C)C3CC(=O)C(CC(=O)O)=CC3CCC12 |
C72H88N4O9S2 | CCC1(/C=C2\OC(=O)C3=C2CC[C@H]2C4CC[C@@]5(C6=C4[C@@H](CN4C(=O)C=CC4=O)C4=CC=NC(=C4)NCSS[C@H](N[C@@H]4CC[C@H]7CCCC[C@H]7[C@H]4O)[C@H]([C@@H]4CC[C@H]7C[C@@H](CO)C[C@H]([C@H](O)CC8=CC=CC=C8)C#CC[C@@H]4C7)C/C=C/5OC6=O)[C@@H]32)CCCC1 |
C17H26O4 | C=C1OC(O)=C(C(=O)CCCCCCCCCCC)C1=O |
C19H15N3O2 | CN1C=C(C(=O)NC2=CC=C3NC=CC3=C2)C2=CC=CC=C2C1=O |
C21H22O6 | COC1=CC2=C(C3=C1OCO3)[C@@](O)(C1=CC=C3OCOC3=C1)[C@H](C)[C@H](C)C2 |
C67H86N6O8 | C=C1/C=C/C=C(\[C@H]2CC[C@@]3([C@@H]4CC[C@H](O)CC5=CC=CC(=C5)C[C@H]([C@H](CN=C(N)N)C5=CC=C(O)C=C5)[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(C2CCCC2)=C/CC1 |
C49H80N8O15 | C/C=C(\C)C(=O)[C@H](/C=C(\C)[C@H]1O[C@@](O)([C@@](O)(CC)C(=O)N[C@@H]2C(=O)N3NCCC[C@@H]3C(=O)N(O)[C@@H](COC)C(=O)N(C)[C@H](C)C(=O)N3NCCC[C@H]3/C(O)=N\[C@H]([C@H](C)O)C(=O)O[C@H]2C(C)C)CC[C@@H]1C)CC |
C42H66N6O4 | C[C@H]1[C@H](O)C[C@H](N2C=CN=C2)[C@H]2C[C@H]([C@H]3CCCC4(CCCC4)CC[C@@](O)(CC(=O)O)CN[C@]4(C)C[C@@H](CC5=CC=CC(=C5)C3)N[C@@H](N)C4)CCN21 |
C17H16O7 | COC1=CC(O)=C2C(=O)[C@H](O)[C@@H](C3=CC=C(O)C(OC)=C3)OC2=C1 |
C29H38O7 | C=C1[C@@H](CC/C(C)=C/CO)[C@@]2(C)CCC[C@](C)(C(=O)O)[C@@H]2[C@H](OC(=O)C2=CC=CC=C2)[C@H]1OC(C)=O |
C30H44O8 | C[C@@H](CC(=O)C[C@@](C)(O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O |
C13H12O5 | COC1=C(C)C(=O)C2=CC=C(O)C(OC)=C2C1=O |
C31H38O9 | C/C=C(\C)C(=O)[C@H]1C2=CC(OC)=C(OC)C(OC)=C2C2=C(C=C3OCOC3=C2OC)[C@H](OC(=O)CC)[C@H](C)[C@H]1C |
C65H93N3O10 | CCCCC[C@H](C)[C@@H]1C[C@@H]2C=C[C@H]1C[C@H](O)C[C@@]1(CCC[C@]13CCO[C@@H](CO)C3)CN/C(N)=N/CC[C@H]1[C@H](CO)CCC[C@@H]1OC1=CC(=CC=C1O)[C@@H]1OC3=CC(OC)=C4C5=CC(CC(C)C)=C(O)C=C5C[C@@H]2C4=C3C[C@H]1O |
C43H47N7O12 | NC1=CC(CCO[C@@H]2[C@@H](OC3=C(OC[C@H](O)CC=O)C4=C(C=C3CC3=CC=CC=C3N3CN[C@H]5C(=O)N[C@H](N)N[C@@H]53)C(=O)C3=CC=CC=C3C4=O)O[C@@H](CO)[C@H](O)[C@H]2O)=CC=N1 |
C17H18O5 | COC1=CC(OC)=C2C3=C(CC(=O)[C@@H](C)O3)C(OC)=CC2=C1 |
C28H18N2O5 | O=C(OC1=C(C2=CC=CC=C2)N(C(=O)C2=CC=CC=C2)C2=CC([N+](=O)[O-])=CC=C12)C1=CC=CC=C1 |
C81H88N4O9S2 | COC[C@H]1C2C#C[C@@H]3C#CC4=NC(N)=CC=C4[C@@H]([C@@H]4CC[C@@]5(CC6=CC(O)=CC(OC)=C6C6=C5C5=C(C=C6)[C@H](COC(C)=O)[C@H](O5)C5=C6C=C[C@@H]7N[C@@H]8CCC[C@@H](CSS[C@@H](CC9=CC=CC=C9)[C@@H]7OC6=C(O)C(=C53)CNC[C@H]1CO)C8)C4)C1(CCCCC1)C1=CC=CC(=C1)C2 |
C21H28N2O2 | CC[C@H]1C[C@@H]2C[C@H]3C4=NC5=CC(OC)=C(OC)C=C5[C@H]4CCN(C2)[C@@H]13 |
C21H21N3O3 | CCCNC(=O)C1=CC=C(C2=CC(OC3=CC=CC=C3OC)=NC=N2)C=C1 |
C14H17N3O4 | COC1=CC(C(C)=O)=CC=C1OC[C@H](O)CN1C=NC=N1 |
C17H20O4 | C=C1[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3CCC(=C)[C@H]2C[C@@H]1OC(C)=O |
C28H40O8 | C[C@H]1C(=O)O[C@H]([C@](C)(O)[C@@]2(O)CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C[C@@]1(C)O |
C29H42N2O6 | C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCC(C)(C)[C@@H](O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C |
C22H38O5 | CC[C@H](C)CCCCCCCCCCCCC(=O)C1=C(O)[C@@H](CO)OC1=O |
C24H30O4 | CC(C)=CC[C@@H](O)/C(C)=C/CC/C(C)=C/COC1=CC=C2C=CC(=O)OC2=C1 |
C13H6O8 | O=C(O)C1=CC2=C(C(=O)O1)C1=CC(O)=C(O)C=C1C(=O)O2 |
C20H30O2 | C=C[C@]1(C)C=C2CC[C@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1 |
C32H42N2O5 | CC(=O)[C@@H]1CC[C@H]2[C@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](CC5=CC=CC=C5)C(=O)O)CC[C@]4(C)[C@@H]3CC[C@]12C |
C21H33NO2 | CC(=O)[C@H]1C[C@H](O)[C@H]2[C@@H]3CC=C4C[C@H](N)CC[C@]4(C)[C@H]3CC[C@@]21C |
C17H18N2O3 | COC1=CC=C(CN2C(CO)=NC3=CC=CC=C32)C=C1OC |
C21H22N2O4 | COC1=CC=CC2=C1N(CCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)C=C2 |
C19H24Cl2O7 | C=C1C[C@@H](OC(=O)C(C)(O)CCl)C2C(=C)C(=O)O[C@@H]2C2C1C[C@@H](O)[C@@]2(O)CCl |
C22H39N3O7S | CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](C(=O)O)C(C)O)CC1 |
C58H96O6 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCCC |
C10H16N2OS2 | CCCC1(CCC)C(=O)NC(=S)NC1=S |
C26H36O12 | CC(=O)O[C@H]1[C@@H]2[C@H](CC[C@H]3C(=O)O[C@@H](C4=COC=C4)C[C@@]23C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1O |
C21H32O4 | CC(=O)[C@H]1CC[C@]2(O)C3CC=C4C[C@@H](O)CCC4(C)C3C[C@@H](O)C12C |
C19H24O2 | O[C@@H]1[C@H]2CCC[C@@H]1[C@@]13CCCC[C@@]1(O3)[C@H]2C1=CC=CC=C1 |
C23H35N3O | C/C(=N\NC(N)=O)C1=CC[C@@]2(C)[C@@H](CC[C@H]3C4=C(CC[C@H]32)C(C)(C)CC4)C1 |
C35H47ClN4O15 | CNC(=O)O[C@H]1CC(=O)N([C@H]2O[C@@H](CO)[C@H](OC(N)=O)[C@@H](O)[C@@H]2O)C2=CC(=CC(O)=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 |
C15H18O7 | COC(=O)/C=C/C1=CC=CC=C1O[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O |
C20H28O5 | C=C1C(=O)O[C@@H]2C[C@H](C)C(=O)CC[C@@H](C)[C@@H](OC(=O)/C(C)=C\C)C[C@@H]12 |
C21H36O5 | CC1=C(C(=O)O)[C@H](CCCCCCCCCCCCC[C@H](C)O)OC1=O |
C16H18O6 | C[C@H]1O[C@@H](CC(=O)O)CC2=CC3=C(C(=O)CC[C@H]3O)C(O)=C21 |
C21H42O2 | CCCCCCCCC(CCCCCCCC)COC(=O)CC |
C68H78N2O4 | C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@H]3[C@@H]4C=CC[C@]56C[C@@]7(CC[C@H]([C@@H]8C=CC9=CC=CC=C9[C@H]8C8=CC=C9C=C%10C=CC=C(CC(=O)C%11=CC=C%12CNCCC%12=C%11)C%10=CC9=C8)C7)[C@H](O)C[C@@H]5[C@@H](O)C[C@@H]([C@@H]3CC[C@@H]1[C@]2(C)O)[C@H]46 |
C7H12O2 | CCCCC(=O)C(C)=O |
C30H40N4O5 | CC1=CC=C(NC(=O)[C@H](C)NC(=O)C2CCN(C(=O)[C@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C)CC2)C=C1 |
C27H25NO6S | CC1=CC=C(S(=O)(=O)N[C@@H](C(=O)OC2=CC=C3C(C)=C(C)C(=O)OC3=C2C)C2=CC=CC=C2)C=C1 |
C33H38ClN3O10 | COC1=CC(C(CC(=O)NC2CCN(CC(N)=O)CC2)C2=C(O)[C@@]3(OC4=C(Cl)C(OC)=CC(OC)=C4C3=O)[C@H](C)CC2=O)=CC=C1O |
C40H24 | C1#CC2=CC=C(C=C2)C2=CC=CC=C2C2=CC=C(C#CC3=CC=C(C=C3)C3=CC=CC=C3C3=CC=C1C=C3)C=C2 |
C22H28N2O4 | CCN1CCN(CC2=C(O)C=CC(C(=O)CC3=CC=C(OC)C=C3)=C2O)CC1 |
C47H90O6 | CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCC |
C22H32O5 | CC(=O)O[C@H]1CC(C=O)=C[C@H]([C@H]2[C@@]3(CC[C@H]4C(C)(C)CCC[C@@]42C)CO3)O1 |
C10H14O4 | C[C@H]1OC(=O)C2=C(O)CCC[C@H]2[C@@H]1O |
C14H8O5 | O=C(O)C1=CC=CC2=C1C(=O)C1=C(O)C=CC=C1O2 |
C20H34O3 | C[C@@H](O)CCCCCCCCCCCCC1=CC(O)=CC(O)=C1 |
C21H32O3 | CC(=O)[C@H]1[C@@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C |
C20H30N4O5 | NCCCNCCCCNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H]1O[C@@H]1C(=O)O |
C29H23NO5 | COC(=O)[C@H]1[C@H](C2=CC=C(OC)C=C2)C2(C(=O)C3=CC=CC=C3C2=O)[C@H]2C=CC3=CC=CC=C3N12 |
C26H23N5O3 | O=C(C[C@@H]1NC(=O)C2=CC=CC=C2NC1=O)NC(CC1=CC=CC=C1)C1=NC2=CC=CC=C2N1 |
C11H18O3 | CC[C@H]1C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O1 |
C22H32O16 | CC(=O)OC[C@@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O |
C6H10N2O5 | N[C@@H](CC(=O)O)C(=O)NCC(=O)O |
C10H12O4 | O=C(O)[C@@H](O)CCC1=CC=C(O)C=C1 |
C67H106O6 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC |
C21H34O3 | COC(=O)/C=C(\C)CC[C@@]1(C)[C@H](C)CC[C@]2(C)C(CO)=CCC[C@H]12 |
C40H58O3 | C=C(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)/C=C/C5=CC=C(O)C=C5)CC[C@@]45C[C@@]35CC[C@]12C |
C13H9NO2 | CC1=CC=NC2=C1C(=O)C1=CC=C(O)C=C12 |
C30H24O9 | O=C(C1=CC=C(O)C=C1O)[C@@H]1[C@@H](C(=O)C2=CC=C(O)C=C2O)[C@H](C2=CC=C(O)C=C2)O[C@@H]1C1=CC=C(O)C=C1 |
C20H25N3O2 | O=C(C[C@@H]1CCNC[C@@H]1CC1=NOC(C2=CC=CC=C2)=C1)NC1CC1 |
C64H96N8O13 | CNC[C@H]([C@@H](N)O)[C@H](O)[C@]1(C2=CNC=N2)C=C[C@@H]([C@H]2[C@@H](O)[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@](C)(CO)[C@H]3CC[C@]4(C)[C@H](CC=C5[C@@H]6C[C@@](C)(CO)CC[C@]6(C(=O)O)[C@H]6CNC7=C(C[C@@H]6[C@]54C)NC=N7)[C@@]23C2CCCC2)[C@H]2[C@@H]1NC(=O)C21CCCC1 |
C22H29NO3 | CC1=C[C@]23CC(=O)[C@@H]4C5(C)CCC[C@]46[C@@H](C2C[C@H]1C[C@@]63O)N1CCOC15 |
C34H38O10 | CC1=CC2=CC(C(=O)O)=CC(O[C@@H]3O[C@H]4[C@](O)(CC[C@@H]5CCCC[C@]54O)[C@H](O)[C@H]3O)=C2C(O)=C1C(=O)CCC1=CC=CC=C1 |
C31H45NO | C=C(C)[C@@H]1CC[C@@]2(C)CC([C@@]34C=C[C@@]56[C@@H](CCO)CC[C@@H]5C[C@@H](CC3)[C@@]6(C)N4)=CC(C)=C2C1 |
C15H24O3 | CC(C)CCCCCC[C@@H]1OCC2=C1C(=O)OC2 |
C14H16O6 | COC(=O)CC[C@@H]1CC2=CC=C(OC)C(O)=C2C(=O)O1 |
C33H38O10 | COC(=O)/C(C)=C1\C(=O)[C@H](O)[C@]2(C)C3=C(C[C@@H]4[C@]5(OC(=O)C(COC(C)=O)=C5C[C@H]5[C@](O)(CO)[C@H]6C[C@H]6[C@@]45C)[C@H]31)[C@H]1C[C@H]12 |
C27H30N2O2S | CCCSC1=NC2=C(C(=O)N1C1=CC=CC(OC)=C1)C1(CCCCC1)CC1=CC=CC=C12 |
C51H98O6 | CCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCC(C)CC |
C15H24 | C=C1[C@@H]2C[C@H]3[C@@H](C2)[C@]1(C)CC[C@H]3C(C)C |
C13H16O5 | C=CCC1=C(OC)C(OC)=C2OCOC2=C1OC |
C20H16N2O3 | O=C(CCC1=CNC2=CC=CC=C12)NC1=CC=C2OC(=O)C=CC2=C1 |
C21H20O14S | O=C1C(O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2OS(=O)(=O)O)=C(C2=CC=C(O)C=C2)OC2=CC(O)=CC(O)=C12 |
C54H104O6 | CCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCC(C)C |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.