formula stringlengths 2 25 | smiles stringlengths 4 483 |
|---|---|
C28H39ClO7 | C[C@]12CC[C@H]3[C@@H](C[C@@H](O)[C@@]4(Cl)CC=CC(=O)[C@]34C)[C@]1(O)[C@@H]1C[C@H]([C@H]3C[C@]4(C)O[C@]4(C)[C@H](O)O3)[C@@]2(O)C1 |
C58H88O12S | CC(C1CCC2C3=C(CC[C@@]21C)[C@@]12CO[C@@](O)([C@@H](O)C1)C(C)(C)C2[C@@H](O[SH]1(=O)OO1)C3)[C@@H]1COC(CC[C@@H](C)C2CCC3C4=C(CC[C@@]32C)[C@@]23CO[C@@](O)(C(O)C2)C(C)(C)C3=CC4)[C@@]2(C)CC1C(C)(C)O2 |
C15H29N2O8PS | CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)O |
C30H44O9 | COC1CC(O[C@H]2CC[C@]3(C=O)C4CC[C@]5(C)C(C6=CC(=O)OC6)CC[C@]5(O)C4CC[C@]3(O)C2)OC(C)C1O |
C18H36N2O5 | CCCCCC(O)CCCCCCC(=O)CCN(O)C(=O)[C@@H](N)CO |
C57H77N3O7 | CCCCC[C@@H]1C=C[C@@H](CCCC[C@H]2CC[C@@H](C3=CC=C(C4=CC(O)=CC(O)=C4CC4=CC=C(C(C)C)C=C4)N3)[C@@H]3C[C@@H](CC4=CC=NC(N)=C4)[C@H]4CC[C@H](C[C@]43O)[C@H](O)[C@@H]2C(=O)O)[C@H](O)C1 |
C17H22N4O2 | C1=CN=CC(C2=CNC([C@@H]3COCCN3C3CCOCC3)=N2)=C1 |
C15H22NO | COC1=CC=C2C(=C1)C(C)=CC(C)(C)[N+]2(C)C |
C15H21NO5 | CC(C)OCCCN1C[C@]23C=C[C@H](O2)[C@H](C(=O)O)[C@@H]3C1=O |
C7H14O7 | O=CC(O)[C@H](O)C(O)[C@H](O)[C@H](O)CO |
C13H10O | C=C[C@H]1O[C@H]1/C=C\C#CC#CC#CC |
C30H48O2 | C#C[C@@H](O)/C=C/CCCCCCCCC/C=C/CCCCCCCCC/C=C/[C@H](O)C#C |
C29H26O7 | CCCC1=CC2=C(C=C1OC(=O)C1=CC=CC(OC)=C1)OC(C)=C(C1=CC=C3OCCOC3=C1)C2=O |
C20H30O2 | C[C@@]12C=C[C@]3(CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]3CC1)C2 |
C13H19NO3 | COC1=CC=CC(CN2CCOC[C@H](O)C2)=C1 |
C23H19NO10 | O=C1C(=O)N([C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C2=C3C1=CC1=C(OCO1)C3=C1C=C(O)C=CC1=C2 |
C26H25N3O5S | COC1=CC=C(C2=CC=C3NC(=O)[C@@H]4[C@H](NS(=O)(=O)C5=CC=C(C)C=C5)CCN4C(=O)C3=C2)C=C1 |
C43H82O6 | CCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC)COC(=O)CCCCCCCCC(C)CC |
C18H16O5 | COC1=CC=C(C2=CC(=O)O[C@H]2CC2=CC=C(O)C=C2)C(O)=C1 |
C21H40O9 | CC(C)=CCC[C@@](C)(O)[C@@H](O)C[C@H](O)/C(C)=C/COC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO |
C19H36O2 | COC(=O)CCCCCCCCCCCCC1CCCC1 |
C26H27N3O5 | CC1=CC(C)=C2NC(=O)[C@]3(N[C@H](CCC(=O)O)[C@H]4C(=O)N(CCC5=CC=CC=C5)C(=O)[C@H]43)C2=C1 |
C13H13BrN2O5 | CN1CCC2=C(Br)C3=C(OCO3)C(OCC(N)=O)=C2C1=O |
C15H24O3 | CC1=C(C(=O)O)[C@H]2[C@@H](C(C)C)CC[C@]1(C)[C@H]2CO |
C33H36O14 | COC(=O)C1=CC[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@@]21C=C([C@H](C)OC(=O)/C=C\C2=CC=C(O)C=C2)C(=O)O1 |
C58H70N10O12 | CC(C)[C@H]1/N=C(\O)[C@H](CCCCN)/N=C(\O)[C@H](CC2=CNC3=CC=CC=C23)/N=C(\O)[C@H](CC2=CC=CC=C2)/N=C(\O)[C@H](CC(=O)O)/N=C(\O)[C@H](CC2=CC=C(O)C=C2)/N=C(\O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=C(O)C=C2)/N=C\1O |
C21H27N3O4 | C=CCNC(=O)N1CC[C@H]2CC(=O)N(CC3=CC=C4OCOC4=C3)CC[C@H]2C1 |
C15H24 | C=C(C)[C@H]1CCC(=C)[C@@H]2CC[C@H](C)C[C@@H]12 |
C20H29BrO2 | CC(C)[C@@H]1CC=C[C@H]2[C@H]3[C@@](C)(C=CC(=O)[C@@]3(C)O)CC[C@]12CBr |
C21H35NS | CCCCCC[C@H]1CC[C@@H]2CCCC[C@]23CC[C@@H](SC#N)CC13 |
C22H37NO7 | CC(=O)N[C@H]1[C@@H](O[C@@H](C)C[C@@H]2C[C@H](C)[C@H]3CCC(C)=C[C@H]3O2)O[C@H](CO)[C@@H](O)[C@@H]1O |
C32H38ClNO5 | CCCCC1=CC(=O)OC2=C(C)C(O[C@H](C)C(=O)N3CC[C@]4(O)CCCC[C@@H]4[C@@H]3C3=CC=C(Cl)C=C3)=CC=C12 |
C20H26N2O2 | C=C[C@H]1CN2CC[C@H]1C[C@H]2C1=C(CCO)C2=CC(OC)=CC=C2N1 |
C7H7N | C=CC1=CC=CN=C1 |
C26H32O4 | COC1=CC(O)=C(C(=O)CCC2=CC=CC=C2)C(O[C@@]2(C(C)C)CC=C(C)CC2)=C1 |
C35H30N2O4 | CC(C)(C1=CC=C(OCC2=CC(C3=CC=CC=C3)=NO2)C=C1)C1=CC=C(OCC2=CC(C3=CC=CC=C3)=NO2)C=C1 |
C22H22O10 | COC1=CC2=C(C=C1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)OC=C(C1=CC=C(O)C=C1)C2=O |
C27H25Br4N3O8 | COC1=C(Br)C[C@]2(OC=C1Br)ON=C(C(=O)NCCCOC1=C(Br)C=C(CCN=CC3=C(O)C=CC3=O)C=C1Br)[C@@H]2O |
C19H26O7 | CC(=O)O[C@H]1CC(C)=CC[C@@H](OC(C)=O)[C@]2(C)O[C@H]2[C@@H]2OC(=O)[C@H](C)[C@H]21 |
C19H26O6 | C=C1C(=O)O[C@@H]2/C=C(/CO)CC/C=C(/C)C[C@H](OC(=O)C(C)CO)[C@@H]12 |
C20H36O5 | CCCCC[C@H](O)CC[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O |
C10H14O2 | C=C1[C@@H]2C(=O)[C@H](C[C@@H]1O)C2(C)C |
C26H36O8 | C=C1CC[C@@H]2O[C@@]2(C)CC[C@@H]2C([C@@H](OC(C)=O)[C@H](C=C(C)C)OC(C)=O)=CO[C@H](OC(C)=O)[C@@H]12 |
C6H5N3O | CC1=C2N=CN=C2N=CO1 |
C19H18N4O7 | O=C(O)C1=CC=CC(C(=O)CC[C@@H]2O[C@H](N3C=NC4=C(O)N=CN=C43)[C@H](O)[C@H]2O)=C1 |
C21H25NO5 | COC1=CC2=C(C=C1OC)[C@H]1CC3=CC(O)=C(OC)C(OC)=C3CN1CC2 |
C25H31N3O3 | COC1=CC=C(C2=CC=C3[C@@H]4C[C@@H](CN(C5CCN(C(C)=O)CC5)C4)CN3C2=O)C=C1 |
C56H104O4 | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCC1=CC=C(O)C(OC)=C1 |
C31H40Cl2N4O5 | C[C@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@@H]1N(CCCN2CCOCC2)C(=O)[C@@H]2[C@@H](C(=O)NC3=CC(Cl)=CC(Cl)=C3)[C@@H]3C=C[C@]21O3 |
C69H92N4O6S2 | CC(=O)O[C@@]12CCC3=CC(=C(O)C4=C3[C@@H]3CC[C@]5(CCC[C@H]5C3)O4)CN3C[C@]4(CC3=O)[C@@H](C3=CC=CC=C3)CC[C@@]43C#CC[C@@H]4CC[C@@]5(CCC[C@@]5(NC(N)=NC3)SSC[C@@H]3CC[C@@H](C[C@]35CCCC53CCCC3)[C@@H](CC1)[C@H](O)C2)C4 |
C48H88NO8P | CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C |
C28H28N2O7 | CC1=C(C)C2=CC3=C(OC(=O)C(CC(=O)N[C@@H](CC4=CC=CC=C4)C(=O)NCC(=O)O)=C3C)C(C)=C2O1 |
C35H34N2O6 | COC1=CC2=C3C=C1OC1=C(OC)C(OC)=CC4=C1C(=NCC4)CC1=CC(=CC=C1)OC1=C(O)C=CC(=C1)C[C@H]3NCC2 |
C16H16O4 | COC1=CC(O)=CC=C1[C@@H]1COC2=CC(O)=CC=C2C1 |
C15H11N5O2S | O=[N+]([O-])C1=CC=C(C2=NN=C3S[C@H](C4=CC=CC=C4)NN32)C=C1 |
C58H112O6 | CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC(C)C |
C7H11NO | CC(=O)C1=NCCCC1 |
C28H22N4O10 | CCOC(=O)C1=C(C)[C@H]2[C@H]3C(=O)N(C4=CC=CC=C4[N+](=O)[O-])C(=O)[C@H]3[C@@H]1[C@H]1C(=O)N(C3=CC=CC=C3[N+](=O)[O-])C(=O)[C@@H]12 |
C87H164O17P2 | CCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC |
C22H34O3 | C=C1CCC[C@]2(C)[C@@H]1C[C@@]1(C)CC[C@](O)(C(C)C)C1=C[C@H]2OC(C)=O |
C24H30N2O5 | COC1=CC2=C3C(=C1OC)OC[C@@H](C)N3[C@@H]1C[C@@H]3OC(=O)C[C@@]34CCCN3CC[C@@]21[C@H]34 |
C24H30N2O8 | COC(=O)N1C2=C(OC)C=CC=C2[C@@]23CCN4CC[C@H](O)[C@]5(CC[C@]12[C@](O)(C(=O)OC)[C@H]5O)[C@H]43 |
C14H16N2O4 | O=C1NC(=O)N(COCCO)C=C1CC1=CC=CC=C1 |
C9H12BrNO | CNCCC1=CC=C(O)C(Br)=C1 |
C8H22N4 | NCCCNCCNCCCN |
C14H16O5 | COC1=CC(=O)O/C1=C(/C)C[C@@]1(C)OC=C(C)C1=O |
C22H32O6 | CC(=O)O[C@H]1C[C@](C)(O)/C=C/CC(C)CC(=O)CC2=C[C@@H](OC2=O)[C@@H]1C(C)C |
C20H22O7 | C=C1C[C@H](OC(=O)[C@@]2(C)O[C@H]2C)[C@@H]2C(=C)C(=O)O[C@H]2[C@H]2[C@@H]1C(=O)[C@@H]1O[C@]21C |
C22H26O5 | C[C@]12CCC3C4=CC=C(OC(=O)CCC(=O)O)C=C4CCC3C1CCC2=O |
C20H18O11 | O=C1C=C(C2=CC(O)=C(O)C(O[C@@H]3OC[C@@H](O)C(O)C3O)=C2)OC2=CC(O)=CC(O)=C12 |
C16H22O6 | CCCCCCC1=CC=C(OCC(=O)O)C=C1OCC(=O)O |
C23H25N3O5 | CC1(C)CC(=O)C2=C(O)C=C(OCC(=O)NCCCC3=NC4=CC=CC=C4N3)C=C2O1 |
C15H22O3 | C=C(CO)[C@@H]1CC[C@]2(C)C(=C(C)C(=O)C[C@H]2O)C1 |
C21H19ClN2O6 | COC1=CC(OC)=C(NC(=O)[C@@H]2CCC(=O)N2C2OC(=O)C3=CC=CC=C32)C=C1Cl |
C61H118O6 | CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC(C)C |
C19H22Cl3NO3 | COC(=O)[C@H](CCC#CC=C(Cl)Cl)[C@@H](CCCC#C/C=C/Cl)NC(C)=O |
C26H38O5S | CC(C)(C)C(=O)SCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C |
C38H45NO11 | COC1=CC(C(CC(=O)NCC(O)C2=CC=C(O)C=C2)C2=C(O)C=C3/C=C/CCCC(=O)CCC[C@H](C)OC(=O)C3=C2O)=CC(OC)=C1OC |
C27H35N3O7 | CC1=CC(OCC(=O)NCC(=O)NCC(=O)N2CC[C@@]3(O)CCCC[C@H]3C2)=C2C(C)=C(C)C(=O)OC2=C1 |
C20H28O4 | CC(C)=CCC[C@]1(C)CCC2=C(C=C(O)C(C(=O)C(C)C)=C2O)O1 |
C36H48O8 | CC(/C=C/C=C(C)/C=C/C=C(\C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(/C)C(=O)O |
C24H35N3O | CC1=C[C@@H](CNC2CCOCC2)[C@H](C(C)C)C[C@H]1CC1=NC2=CC=CC=C2N1 |
C70H78O11 | COC[C@@H](CCO)C1=C(CO)C2=CC=C3O[C@@]4(C)[C@@H]5CCCC[C@@H]5CCC5=C6C=CC(=C5)[C@@H]5C=C[C@@H](C7=CC=CC8=C7CC[C@H]7CCC[C@H]9C=CC%10=CC=CC=C%10[C@]879)C[C@H]5CC(=O)O[C@H](C3=C2OC1=O)[C@@H]4OC(=O)/C(=C(/C)CO)CC6 |
C52H72N2O11 | CCC1=CNC=C1CC[C@]12[C@H]3CC[C@@H]4C=C5[C@@]67C=CC[C@@]8(C)C[C@@H](COC)[C@]6(C(=O)O)CC[C@]56[C@H](CC[C@H](C[C@H]1C(C)(C)[C@@H](O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)C3)[C@]6(C)[C@H]42)C(=O)N[C@H]87 |
C12H11NO5 | COC1=CC2=C(C=C1OC)C(=O)N(C)C(=O)C2=O |
C31H33NO6 | CC1=C(C2=CC=CC=C2)C2=CC3=C(OC(=O)C(CCC(=O)NC[C@H]4CC[C@@H](C(=O)O)CC4)=C3C)C(C)=C2O1 |
C40H60O14 | CO[C@H]1C[C@H](O[C@@H]2CC3=CC[C@H]4C(=O)[C@@](O)(C5=C(C)OC=C5)CC[C@@H]4[C@@]3(C)C[C@H]2O)O[C@H](C)[C@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@@H](OC)[C@@H](O)[C@H](C)O2)[C@@H](C)O1 |
C67H102O6 | 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)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC |
C42H48N10O8S | C=C1NC(=O)[C@@H](C(C)C)NC(=O)CNC(=O)[C@H](CC2=CNC3=CC=CC(OC)=C23)NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)C2=CSC(=N2)[C@@H](C)NC(=O)CN(C)C1=O |
C31H50O4 | CO[C@@H]1C(O)=C2[C@H]3[C@H](C)[C@@H](C)CC[C@@]3(C)CC[C@@]2(C)[C@@]2(C)CC[C@@H]3[C@](C)(C=O)[C@H](O)CC[C@]3(C)[C@@H]12 |
C18H29NO2S | CC(C)[C@@H](CCNC(=O)C1=CC=CS1)[C@@H]1CCOC(C)(C)C1 |
C30H45NO5 | CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)NC(CC1=CC=CC=C1)C(=O)OC |
C65H112O6 | CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC |
C72H96N4O9 | CNCC[C@]1(C)C(=O)[C@H]2C3=C(NC=C3)[C@H]3CC[C@@]2(C3)[C@@]2(C)[C@H]3[C@H](O)[C@@H]4CN5C=C([C@H]6C(=O)[C@@H](CCO)CC7=C6C=C(C6CCCCC6)C=C7C6(O)CCOCC6)C6=C5C(=CN6)CC[C@@](C)(C[C@@H](O)[C@H]5OC5(C)C)C5=C4[C@](C)(CC5=O)[C@@]3(C)CC[C@H]21 |
C30H29N3O3 | CC1=CC=C(C(=O)N/C(=C/C=C/C2=CC=CC=C2)C(=O)N2C[C@H]3C[C@@H](C2)C2=CC=CC(=O)N2C3)C=C1 |
C19H32N2O3 | O=C1C[C@H](CCCO)C[C@@H]2[C@H]3CCCN4CCC[C@@H]([C@@H]34)[C@H](CO)N12 |
C60H96O29S | CO[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H](O[C@H]4[C@H](O[C@H]5CC[C@]6(C)[C@@H]7CC[C@]89C(=O)O[C@@](C)(CCCC(C)C)[C@H]8[C@@H](OC(C)=O)C[C@@]9(C)C7=CC[C@H]6C5(C)C)OC[C@@H](OS(=O)(=O)O)[C@@H]4O)O[C@@H]3C)OC[C@H]2O)O[C@H](CO)[C@H]1O |
C32H36O16 | COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1 |
C41H52N2O9 | CC1(C)O[C@H]2[C@@H]3CC[C@@H]4C[C@@]5(C)[C@H](C6=C(CC[C@@H]7CC[C@H]8[C@H](C=CN9CNC[C@@H]89)C7)OC=C6)OC(=O)[C@H]6O[C@]65[C@]5(C)[C@H](O)C(=O)[C@H]1[C@@]2(COC3=O)[C@@H]45 |
C13H24O4 | COC(=O)CCCCCCCCCCC(=O)O |
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