formula stringlengths 1 139 | smiles stringlengths 1 1.53k |
|---|---|
C15H16O4 | OC1=CC=C(C[C@@H](O)CC2=CC=C(O)C=C2O)C=C1 |
C20H20O5 | C=C(C)CCC1=CC([C@@H]2CC(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O |
C42H72O13 | CC(C)=CC[C@@H](O)[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C(C)(C)[C@@H]3C[C@H](O)[C@]12C |
C19H22N2O8 | C=C1CCO[C@]2([C@@H](O)[C@@](C)(O)COC(=O)C3=CC=CC=C3)NC(=O)[C@@]1(O)NC2=O |
C6H10ClN5 | CC(C)NC1=NC(N)=NC(Cl)=N1 |
C17H22N2O | C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)C1=CC=CC=C1 |
C20H26O6 | C[C@@]12CCC[C@]3(C)C(=O)O[C@H](C[C@@]4(CO4)[C@]14CCC1(CCOC1=O)O4)[C@H]23 |
C25H22O8 | COC1=CC2=C(C3=C1C(=O)C=C(C1=CC=CC=C1)O3)[C@@]1(OC(C)=O)C(=O)C(C)(C)O[C@H]1CO2 |
C22H35N5O5 | CC[C@H](C)[C@H](NC(=O)C(O)CCC1=CC=C(O)C=C1)C(=O)N[C@H]1CCCN(C(=N)N)C1O |
C46H50N4O12 | C[C@@H]1CC[C@@H](C2=CC(/C=C/C(=O)N3C4=CC(O[C@]5(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)=C(O)C=C4[C@H]4[C@@H]([C@@]5(C6=CC=CC=C6)CCC[C@@H]5N)C=C[C@]43C(=O)O)=CC=C2O)C2=C1N=CN2 |
C18H23NO3 | COC1=CC=C2CCN3CCC4=C[C@@H](O)[C@H](OC)C[C@@]43C2=C1 |
C19H22O7 | C=C1C(=O)O[C@H]2[C@H]1[C@@H](O)[C@H](OC(C)=O)C(=C)[C@@H]1C[C@H](OC(C)=O)C(=C)[C@H]21 |
C7H4Cl8O2 | O[C@@H]1C(Cl)(Cl)C(=C(Cl)Cl)[C@](O)(C(Cl)Cl)C1(Cl)Cl |
C54H104O6 | CCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCC |
C15H18O4 | CC1=C2[C@@H]3OC(=O)[C@@](C)(O)[C@@H]3CC[C@]2(C)C=CC1=O |
C48H76O19 | C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@H](O)[C@@H](OC[C@@H]3O[C@H](OC(=O)[C@]45CCC(C)(C)C[C@@H]4C4=CC[C@H]6[C@@]7(C)CC[C@@H](O)[C@](C)(C(=O)O)[C@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@@H](O)[C@H](O)[C@@H]3O)O[C@H]2CO)[C@H](O)[C@H](O)[C@H]1O |
C12H10 | C#CCC#CCC1=CC=CC=C1 |
C12H15N5O3 | N=C1N=C(O)C2=C(NC=C2CN[C@H]2C=C[C@H](O)[C@@H]2O)N1 |
C61H94N12O18 | C/C=C1/NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)C(O)C(CC(O)CC(O)C(O)CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC2=CC=CC=C2)NC(=O)C([C@@H](C)O)NC1=O |
C27H44O | CC(C)C/C=C/[C@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C |
C24H30O8 | C=C[C@@]1(C)CC(=O)[C@@H]2[C@@]3(C)C=C(OC(C)=O)C(=O)C(C)(C)[C@@H]3C[C@@H](OC(C)=O)[C@@]2(O)C1=O |
C20H30O4 | C=C1C/C=C2\[C@H](/C=C(\C)CC[C@@H]3O[C@@]3(C)CC[C@@H]1O)OC[C@]2(C)O |
C26H36O10 | C=C1[C@@H](O)C[C@H](O)[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C3=C(C)C(=O)C[C@@]3(C(C)(C)O)[C@@H](OC(C)=O)[C@H]12 |
C19H26O3 | C[C@]12CCC(=O)C[C@@H]1CC(=O)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 |
C19H22N2O3 | COC1=CC=C(CNC(=O)C2=CC=CC(NC(=O)C(C)C)=C2)C=C1 |
C51H94O6 | CCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCC |
C15H16O10 | COC(=O)[C@@H]1C(=O)[C@H](C(=O)OC)C12[C@@H](C(=O)OC)C(=O)[C@@H]2C(=O)OC |
C11H16O4 | CC[C@H](O)[C@@H]1C[C@@H](C/C=C/C=O)C(=O)O1 |
C13H14O4 | CCC1=C(O)C=C(OC)C2=C1OC(C)=CC2=O |
C28H39N3O4S2 | C[C@]1(CO)[C@H]2CC3=C(N=C(NC(=O)C4CCCCC4)S3)[C@@H](CC(=O)NCC3=CC=CS3)[C@]2(C)CC[C@H]1O |
C57H94O6 | CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\CCCCCC |
C33H64O2 | CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCCCC |
C22H34O6 | CC(=O)O[C@H](C[C@@]1(C)[C@@H]2CCCC(C)(C)C2=CC[C@@H]1C)[C@@]1(O)COC(=O)[C@@H]1O |
C29H54O9S.Na | CC(C)[C@@H](CCOS(=O)(=O)[O-])CC[C@@H](C)[C@@H]([C@@H](O)CO)[C@@]1(C)CCC2[C@@](O)(C[C@H](O)C3C[C@@H](O)CC[C@@]32C)C1.[Na+] |
C24H28O11 | O=C(/C=C/C1=CC=CC=C1)OC[C@H]1O[C@@H](O[C@H]2OC=C[C@H]3[C@H](O)[C@@H]4O[C@]4(CO)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O |
C31H39NO5 | CC1=C[C@H]2[C@@H]3C(=O)[C@]4(C[C@@H]2O)C[C@](O)(CC2=CC=C(C=C2)O[C@H]2[C@H]3[C@@H]1[C@]1(C)C[C@H](C)C[C@H](C)[C@@H]21)N=C4O |
C35H50N2O12 | COC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(C)\C(O)=N\C(=C([C@H](OC)C(=O)C[C@@H](C)O)C1=O)C2=O |
C12H23NO10 | N[C@@H]1C(O)[C@@H](O[C@H]2OC(CO)[C@@H](O)[C@H](O)C2O)OC(CO)[C@H]1O |
C25H36O11 | COC(=O)CC1=CC(O)=CC(/C=C/[C@]2(C)CC[C@@H](C(C)(C)O)O2)=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
C22H30N2O6 | COC1=CC([C@H]2NC(=O)NC(C)=C2C(=O)OC2CCCCCC2)=CC(OC)=C1OC |
C30H44O7 | C=C1CC[C@@H](C/C=C2/CC[C@]3(OC2)O[C@@]2(O)CC[C@]3(C)OC2(C)C)C(C)(C)[C@H]1C/C=C1/C(=O)OC[C@@H]1O |
C41H62O4 | CC[C@@]12CC[C@]3(C)[C@@H]([C@H](C)CCC=C(C)C)CC[C@@]3(C)[C@@H]1CC[C@@H]1[C@@H]2CC[C@H](OC(=O)/C=C/C2=CC=C(O)C(OC)=C2)C1(C)C |
C29H46O5 | CC[C@@]1(C)CCC[C@]2(C)[C@H]3C[C@H](O)[C@]4(C)[C@@H](C=O)[C@H](C(C)=O)[C@H](OC(C)=O)C[C@H]4[C@]3(C)CC[C@H]12 |
C27H44O7 | C[C@H](CO)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C |
C29H28O6 | CCCC1=CC2=C(C=C1OCC1=CC=CC(OC)=C1)OC(C)=C(C1=CC=C3OCCOC3=C1)C2=O |
C46H88O6 | CCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC)COC(=O)CCCCCCCCCCCCC |
C17H16N4O2S | COC1=CC=C([C@H]2NN3C(=NN=C3C3=CC=CC=C3OC)S2)C=C1 |
C34H38Cl2O7 | C[C@@H]1CC[C@H]2[C@](C)(COC(=O)C3=CC=C(Cl)C=C3)[C@@H](OC(=O)C3=CC=C(Cl)C=C3)CC[C@]2(C)[C@@]12CC[C@]1(COC(=O)C1)O2 |
C26H34O9 | C=C1C(=O)[C@]23C[C@@H]1CC[C@H]2[C@@]12COC3(O)[C@@H](OC(C)=O)[C@@H]1[C@@](C)(COC(C)=O)CC[C@H]2OC(C)=O |
C32H47BrO10 | COC(CCC(C)C1O[C@]23CC(OC(=O)CC(C(C)O)OC(=O)C[C@](O)(O2)[C@H](C)CC3(C)C)C1C)C1=CC(O)=CC=C1Br |
C20H26N2O2 | CC[C@@H]1C[C@H]2C[C@H]3[C@@H]1N(CC[C@@]31NC3=CC=C(OC)C=C3C1=O)C2 |
C23H22N4O2 | CC1=CC=CC=C1C1=CC=C2[C@@H]3C[C@@H](CN(C(=O)C4=CN=CN=C4)C3)CN2C1=O |
C14H18BrNO6 | CCOC(=O)C1=CC[C@@]2(Br)C[C@@H](C(=O)OC)N(C(C)=O)[C@@H]2O1 |
C23H29N3O3 | CC1=CC=CC(OC[C@]2(CNCC3=CN(C)C4=CC=CC=C34)C[C@@H](O)[C@@H](O)C2)=N1 |
C10H11NO4 | COC1=CC=CC(C(=O)NCC(=O)O)=C1 |
C20H22N4O4S | O=C(O)C[C@@H]1CCN(S(=O)(=O)C2=CC=CC=C2)C[C@@H]1CC1=NC2=CN=CC=C2N1 |
C25H26O13 | COC1=CC(C[C@H](OC2=CC=C3C=CC(=O)OC3=C2)C(=O)O)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1O |
C46H78NO8P | CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCC |
C16H18O7 | COC(=O)C1=CC(OC)=C2C=C(OC)C(OC)=C(O)C2=C1OC |
C21H30ClN5O3 | CCN(CC)C(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=O)NC3=CC=CC(Cl)=C3)CN12 |
C32H56O5 | CC(=O)O[C@H](CC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CC[C@@H](O)C(C)(C)O)C(C)(C)O |
C26H30O13 | O=C1C[C@H](C2=CC=C(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O[C@H]3OC[C@@](O)(CO)[C@H]3O)C=C2)OC2=CC(O)=CC=C12 |
C25H22BrN7O2 | C[C@H](C1=CN[C@H](N)N1)C1=CC=C(O)C2=C1C(C1=CN=C(C3=CNC4=CC(Br)=CC=C34)C(=O)N1)=CN2 |
C19H26O4 | CC1=COC2=C1[C@@H](OCC(C)C)[C@]1(C)[C@@H](C)CC[C@H]3O[C@]31C2=O |
C19H24O5 | C=C(C)C(=O)O[C@@H]1C2=C(OC=C2C)C(=O)[C@H]2CC[C@@H](O)[C@H](C)[C@]21C |
C39H62N4O5 | CCCCC[C@@H]1C=C[C@@H](CCCCC[C@H](C(=O)O)[C@H](O)C[C@@H](CNC)[C@]2(O)C[C@H](CC3=CC=NC(N)=C3)C[C@H]2CC2=NC=CC2)[C@H](O)C1 |
C19H38O2 | CCCCCCCC[C@H](C)CCCCCCCCC(=O)O |
C47H63NO6S2 | COC1=C(CO)C(=O)O/C1=C1/OC2=CC[C@@H]3CSSC[C@H]4CC5(CCCC5)[C@@]5(CCCC56CCCC6)[C@@H]4C[C@H](O)[C@@H]4C[C@@H](CC5=CC=CC=C5)C[C@@H]([C@H]2[C@@H]1C)N34 |
C22H30N4O3 | COC1=CC=C([C@H]2C[C@H](NCC3=CC=NN3C)C[C@@H]2C(=O)N2CCOCC2)C=C1 |
C28H29NO7 | CC1(C)CCC2=C(C=C(OCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)C3=C2OC(=O)C2=C3CCC2)O1 |
C30H42N4O5 | CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)N(C)C)[C@H](OC1=CC=C(C=O)C=C1)C(C)C)C(N)=O |
C47H71N13O12 | C=C1C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C(=O)O)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@@H](O)CC2=CC=CC=C2)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C |
C63H104O6 | CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC |
C59H114O6 | CCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)COC(=O)CCCCCCCCCCCCCCCCC(C)CC |
C91H125N21O26 | CC(C)C[C@@H]1NC(=O)C2CC(=O)O[C@H](C)[C@H](NC(=O)[C@H](CC3=CNC4=CC=CC=C34)NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@H]3CCCCNC(=O)C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](CCC(=O)OC[C@H](NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC4=CC=CC=C4)NC3=O... |
C30H46O3 | C=C(C)[C@H](O)CCC(=C)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C |
C26H27NO3 | COC1=CC=C2C(CC3=CC(OCC4=CC=CC=C4)=C(OC)C=C3C)=NCCC2=C1 |
C13H8O4 | O=C1C2=CC=C(O)C=C2OC2=CC(O)=CC=C12 |
C6H10 | C=CC=C(C)C |
C7H6Cl2O2 | COC1=CC(Cl)=C(O)C(Cl)=C1 |
C19H20O4 | C=C[C@@H](/C=C\C1=CC=C(O)C=C1)C1=CC(O)=C(OC)C(OC)=C1 |
C33H60O5 | CCCCC=CCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCC=CCCCCCC |
C19H23NO2S | COC1=CC=C(CNC(=O)CCSCC2=CC=C(C)C=C2)C=C1 |
C24H20O7 | COC1=CC=C(C2=C(OC)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1OCC1=CC=CC=C1 |
C32H20O11 | O=C(OC1=C(OC(=O)C2=CC=C(O)C=C2)C2=C(OC3=CC(O)=C(O)C=C32)C(O)=C1C1=CC=C(O)C=C1)C1=CC=C(O)C=C1 |
C21H28O9 | C=C1C(=O)O[C@@H]2/C=C(/C)CC/C=C(/C(=O)O[C@H]3[C@@H](O)[C@@H](O)[C@@H](O)O[C@H]3CO)CC[C@@H]12 |
C27H32O10 | COC(=O)[C@@H](O)[C@H]1[C@@]2(C)C[C@@]3(O)[C@H](C(=O)[C@H]2O)[C@]24O[C@]25CC(=O)O[C@@H](C2=COC=C2)[C@]5(C)CC[C@@H]4[C@]13C |
C28H48O6 | CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]21C |
C30H44O6 | C/C(=C\C=C/[C@@H](C)[C@@]1(C)C[C@@]2(O)O[C@]23[C@]1(C)CCC(=O)[C@@]31CC[C@@H]2C(C)(C)[C@@H](O)CC[C@@]21C)C(=O)O |
C24H23N3O5 | CC1=CC(=O)OC2=C3CCC(C)(C)OC3=CC(OCC(=O)NC3=NC4=CC=CC=C4N3)=C12 |
C24H30O | CC(C)(C)C1=CC=C([C@H]2CC[C@]3(CC2)CC2=CC=C(O)C=C2C3)C=C1 |
C44H80NO8P | CCCCCC=CCC=CCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCCC |
C32H45NO4 | CO[C@H]1CC(=O)[C@H]2[C@@H]3[C@@H]4C[C@](C)([C@@]12O)[C@]3(C)[C@]12C[C@@H](CC3=CC=CC(NC[C@H](C)O)=C3)C[C@@H]1CC[C@@H]4C2 |
C27H28N2O4 | CC1=COC2=CC3=C(C=C12)C(C)=C(CC(=O)NC1CCN(CC2=CC=CC=C2)CC1)C(=O)O3 |
C27H32NO8 | CCOC1=CC=C(/C=C/C(=O)C2=C3CC[N@@+](C)(CC(=O)OC)CC3=C(OC)C3=C2OCO3)C=C1OC |
C32H50O5 | CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC=C3[C@@H]2CC[C@@]2(C)[C@H]([C@@H]4C[C@@H]([C@H]5OC5(C)C)O[C@@H]4O)CC[C@]32C)C1(C)C |
C39H53NO11 | COC(=O)C1=C[C@@H]2CCC=C[C@@H]([C@@H]2O[C@@H]2O[C@H](CO)[C@]34OC(CCCO)=C5NC([C@H](C)C6CCCCC6)=CC5=C3CC[C@@]2(O)[C@H]4O)[C@@H]1CC(=O)O |
C13H19N3O3 | COC(=O)[C@@H]1CC2=C(CN1C1CCOCC1)N=CN2 |
C14H20O7 | CC(O)C1=CC=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1 |
C20H21N3O2S | CSC1=CC=C(C2=CC=C3NC(=O)[C@@H]4C[C@@H](N)CCN4C(=O)C3=C2)C=C1 |
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