formula
stringlengths 1
25
| smiles
stringlengths 1
660
|
|---|---|
C21H39N5O14 | CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@@H]3[C@H](O)[C@@H](O)[C@@H](OC(N)=O)[C@@H](O)[C@@H]3N=C(N)N)O[C@@H](C)[C@]2(O)CO)O[C@@H](CO)[C@H](O)[C@H]1O |
C16H19N3O5S3 | CS(=O)(=O)N1C[C@@H]2C[C@H](C1)C1=CC=C(NS(=O)(=O)C3=CC=CS3)C(=O)N1C2 |
C15H24N4O2 | C#CCNC(=O)CC[C@H]1CNC(=O)[C@@H]2[C@@H](CCN2C)N1C |
C33H36O22 | O=C(O)[C@@H]1O[C@H]([C@]2(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)C=C5)OC4=C3)O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O |
C20H20N4O4 | COC1=CC=CC(N2C(=O)[C@@H]3CN(C(=O)NC4=CC=CC=C4)CCN3C2=O)=C1 |
C55H66N2O10 | CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@@H]1C(=O)[C@@H](O)[C@@]12[C@@H]3CC[C@@]3(C)C(C4=C(C[C@H](CO)[C@H]5CC[C@@H]6[C@H](C=CN7CNC[C@@H]67)C5)OC=C4)(CC#C[C@@H]4CC[C@H](CC5=CC=CC=C5)C[C@@H]41)OC(=O)[C@H]1O[C@@]123 |
C28H26BrNO7 | C=C(C)[C@H]1CC2=C(C(=O)OC)C=C(O2)[C@H](C(=C)C)[C@H]2C=C(C(=O)O2)[C@H]2[C@@H]1OC(=O)N2C1=CC=C(Br)C=C1 |
C69H78N2O13S2 | O=C[C@H]1C[C@]2(CC[C@@]3(CC[C@H](CC4=CC=CC(O)=C4)C3)C2)C[C@]12C[C@H]1C[C@@H]3C[C@H]4C[C@]5(CO)O[C@H]6OC7=CC=CC8=C7C(=O)[C@@]7(C(O)=CC(CC9=CC=CC(CO)=C9)=C[C@@H]7C8=O)[C@H](CCCO)SSCNC7=CC(=C3C=N7)[C@]1(C2)[C@H]4[C@@](O)(C6O)C5O |
C29H31NO10 | CC(=O)N[C@H]1[C@H](OC2=CC=C(C(=O)/C=C/C3=CC=CC=C3)C=C2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O |
C41H64O16 | C[C@]1(C(=O)O)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C[C@H](O)[C@@H](O[C@@H]6OC[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@H]5CC[C@]43C)[C@H]2C1 |
C13H20 | CC(C)C1=CC=CC(C(C)(C)C)=C1 |
C6H13O2S | CCOC(=O)C[S+](C)C |
C46H85N3O15P2 | CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C(O)[C@H]1O |
C30H22N2O6 | CC(=O)C1=CC=C(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C4=CC=CC=C4C=CN2[C@@H]3C(=O)C2=CC=C3OCOC3=C2)C=C1 |
C47H70O5 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](O)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC |
C57H76N6O6 | C[C@@]12C[C@@H](N)N[C@@H](C1)[C@]13CCC[C@H]1CCC1=CC=C(C=C13)[C@@H]1C3=C4C(=CC3)[C@H]3CCC[C@]3(C[C@@H]4[C@H]3C=C[C@@H]4CN5[C@H](C[C@]4(O)[C@H]31)[C@H](N1C=CN=C1)C[C@H]1OCCC[C@@H]15)[C@@H](O)C[C@@](O)(CC(=O)O)CN2 |
C30H26BrN3O3 | CC1=CC=C2C(=C1C)N=C(O)[C@]21N2CCC[C@H]2[C@@H](C(=O)C2=CC=C(Br)C=C2)[C@]12C(O)=NC1=CC=CC=C12 |
C52H60N4O5S2 | CC#CC1=CC=C(C2=CC=C(C(=O)[C@H]3CC[C@@H]4CC35C[C@H](C3C#CC6=C(C=C(O)C=C6NC[C@@](C)(O)[C@H](CO)C6=CC(=CC=C6)C3)C[C@H]4NC(=N)NC)[C@]3(CCC[C@@H]3CO)C5)S2)S1 |
C44H50N2O7 | NCOC1=CC(CCC(=O)C[C@H](O)[C@@H]2C=C[C@H]3C[C@H](CC4=CC=CC=C4)[C@@H]2C2=CC(O)=C(O)C(O[C@@H]4CCN[C@H](CC5=CC=CC=C5)C4)=C23)=CC=C1O |
C6H4N2O5 | O=[N+]([O-])C1=CC=C(O)C([N+](=O)[O-])=C1 |
C53H63N3O8 | C[C@H](O)C/C(C(=O)O)=C1/CC[C@]2(N=C(N)N)C=C[C@@]3(C[C@@]4(O)C=C[C@]5(O)C6=C7C(=O)C[C@@]3(C)[C@]64CCC#CC[C@]3(C)C(=O)CC[C@@]7(C)[C@@H]3[C@@H]5C3=CC4=CC=CC=C4CC3)[C@H](C)[C@@H]2[C@@H]1O |
C39H51N5O5 | COC1=CC=C(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@H]2C(=O)N(CCCN2CCN(CC3=CC=CC=C3)CC2)[C@@H]4C(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)C=C1 |
C23H30N2O3S2 | C[C@]1(CO)[C@H]2CC3=C(N=C(C4=CSC=C4)S3)[C@@H](CC(=O)NC3CC3)[C@]2(C)CC[C@H]1O |
C34H37NO15 | NCCO[C@@H]1O[C@@H]2[C@@H](OC(=O)CC(=O)O)CC[C@H]3O[C@@]2(C=C[C@H]3CO)[C@H](O)[C@H]1OOC1=CC=C2OC[C@@H]3C4=CC5=C(C=C4O[C@@H]3C2=C1)OCO5 |
C18H18N2O3S | COC1=CC=C(C(=O)C2=C(N)C3=C(C)C=C(C)N=C3S2)C=C1OC |
C22H26N4O6S | COC(=O)[C@@H](CC1=CC=CN=C1)NC(=O)[C@H]1CN(C(C)=O)CCN1S(=O)(=O)C1=CC=CC=C1 |
C43H46O9 | COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](C4=COC=C4)C[C@H]3O[C@@H]2[C@@H]2OC[C@]3(C)[C@H](OC(=O)C4=CC=CC=C4)C[C@H](OC(=O)/C=C/C4=CC=CC=C4)[C@@]1(C)[C@@H]23 |
C52H58N4O13 | CC1=CC(=O)C2=CC3=C(O[C@]4(C[C@@H]([C@@H]5CNC(=O)C5)C=C[C@@H]4CNC4CCCCC4)[C@H](OOC[C@@](O)(CC4=CC=C(O)C5=CC=C(O)C=C45)[C@@H](O)[C@H](O)[C@H](O)CO)C3)C([N+]3=CC4=CC=NC4=C3)=C2O1 |
C22H12 | C1=CC2=CC=C3C=C4C=CC=C5C=CC6=CC(=C1)C2=C3C6=C54 |
C14H17ClN4O3S | CN1C[C@@H](NS(C)(=O)=O)C[C@H]1C1=NC(C2=CC=C(Cl)C=C2)=NO1 |
C38H70O4 | CCCCCC/C=C/CCCCCCCCCC(=O)O[C@H](C)[C@@H](C)OC(=O)CCCCCCC/C=C/CCCCCC |
C20H21NO4S | CCC(=O)OC1=CC2=C(C=C1CC)C(=O)C(C1=NC(C)=CS1)=C(CC)O2 |
C15H16N2S | CC1=CC=CC=C1CNC(=S)NC1=CC=CC=C1 |
C40H51N7O6S3 | C=CC(C)(C)OC1=CC=C(C[C@@H]2NC(=O)C3=CSC(=N3)[C@@H]3CCCN3C(=O)[C@H](CCSC)NC(=O)C3=CSC(=N3)[C@H](C(C)C)NC(=O)[C@@H]3CCCN3C2=O)C=C1 |
C7H5ClO3 | O=C(O)C1=CC=C(O)C(Cl)=C1 |
C42H49N7O11 | CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)CNC(=O)COC1=CC=C2C(=O)C(C3=CC=C4OCCOC4=C3)=COC2=C1)C(=O)N[C@H](CCCNC(=N)N)C(=O)O |
C25H28NO7 | COC(=O)C[N@+]1(C)CCC2=C(C1)C(OC)=C1OCOC1=C2C(=O)/C=C/C1=CC=C(OC)C=C1 |
C31H39NO6 | COC1=CC(CCC(=O)C[C@H](O)CCC2=CC=C(OCNCCCC3=CC=CC=C3)C(OC)=C2)=CC=C1O |
C25H35N3O5 | O=C(N[C@@H]1CN(CC2=CC=C(CO)O2)CCC[C@H]1O)C1=CC=C(OCCN2CCCC2)C=C1 |
C22H27ClN4O2S | O=C(CCCCC1SC[C@@H]2NC(=O)N[C@H]12)NC1CCCC2=C1NC1=C(Cl)C=CC=C21 |
C83H88N4O10S2 | COC[C@H]1[C@H](CO)CNCC2=C(O)C3=C(C=C[C@@H]4N[C@H]5CCC[C@@H](CSS[C@@H](CC6=CC=CC=C6)[C@@H]4O3)C5)C3=C2[C@@H]2C#CC4=NC(N)=CC=C4[C@H]4[C@@]5(C=C[C@H]6CCCC[C@]64C4=CC=CC(=C4)C[C@H]1C#C2)CC[C@]1(CC2=CC(O)=CC(OCO)=C2C2=C1C1=C(C=C2)[C@H](COC(C)=O)[C@@H]3O1)C5 |
C48H72O14.C47H70O14 | CC[C@H](C)[C@H]1O[C@@]2(C=C[C@@H]1C)C[C@H]1C[C@@H](CC=C(C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@@]34O)O2.CO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@@H](O[C@H]3C(C)=CC[C@@H]4C[C@H](C[C@@]5(C=C[C@H](C)[C@@H](C(C)C)O5)O4)OC(=O)[C@@H]4C=C(C)[C@@H](O)C5OCC(=C/C=C/[C@@H]3C)[C@@]54O)C[C@@H]2OC)O[C@@H](C)[C@@H]1O |
C16H28 | CC[C@@H]1C(C)=CC[C@@H]2C(C)(C)CCC[C@@]12C |
C16H11ClN2OS | O=C(NC1=NC(C2=CC=C(Cl)C=C2)=CS1)C1=CC=CC=C1 |
C8H8Br2O | CCOC1=CC=C(Br)C=C1Br |
C8H13N3O3S | CC1(C)S[C@@H]2[C@H](N)/C(=N\O)N2[C@H]1C(=O)O |
C47H75N3O10 | CCC[C@H]1CC[C@H]2[C@H](CO)[C@H]([C@@H](O)[C@](C)(O)[C@H]3CC[C@@]4(O)C5=C(NC[C@H](C)O)C(=O)[C@@H]6C[C@@H](O)[C@@H](O)C[C@]6(CCC6=CC=C(N)N=C6CCCO)[C@H]5CC[C@]34C)O[C@@H]2CC1 |
C12H13N3O2S | COC1=CC=C(CCNC(=O)C2=CSN=N2)C=C1 |
C29H24N2O6 | CCOC(=O)C1=C(C2=CC=CC=C2)OC(N)=C(C(=O)OCC2=CC=CC=C2)[C@@]12C(=O)NC1=CC=CC=C12 |
C29H21NO5 | COC1=CC=C(C2=NC3=C(OC4=CC=CC=C43)C3=C2C(=O)OC2=CC4=C(C=C23)CCC4)C=C1OC |
C27H42NO2.ClH | CC(C)(C)CC(C)(C)C1=CC=C(OCCOCC[N+](C)(C)CC2=CC=CC=C2)C=C1.[Cl-] |
C16H19N3OS | CC1=CC(CSC(=N)N)=C(O)C(CCC2=CC=CC=C2)=N1 |
C13H10OS2 | CC#CC1=CC=C(C#CC2=C[C@H](O)CS2)S1 |
C39H60O8 | CCC[C@H](CCCCCCCCC1=CC(OC)=CC(O)=C1C(=O)O[C@H](CCC)CCCCCCCC1=CC(O)=CC(O)=C1)OC(C)=O |
C22H19N3O2S | CN1C(O)=C(C2=C[C@H](/C=C/C3=CC=CC=C3)NC(=S)N2)C(=O)C2=CC=CC=C21 |
C31H35NO8 | CC[C@H]1C=C[C@@H]([C@@H](O)C=C(C)C)OC(=O)C(C)=C[C@@H]2C(=O)NC3=CC(=O)C4=C(C=C(C)C(O)=C4C(C=O)C1)[C@@]32O |
C53H79NO17S | CC1=CC(=O)O[C@H]2C[C@H]3O[C@H]4C[C@@H](C)[C@H]5O[C@H]6C[C@H]7O[C@@]8(C)C/C=C\[C@H]9O[C@H]%10C[C@H]%11O[C@H](CC(CO)C[S+]([O-])C[C@H](N)C(=O)O)C[C@H](O)[C@]%11(C)O[C@@H]%10C[C@@H]9O[C@@H]8C[C@]7(C)O[C@]6(C)CC[C@@H]5O[C@@H]4C[C@]3(C)O[C@H]12 |
C36H48N4O10S | CCC1([C@@H](SC[C@H](NC(=O)CC[C@@](N)(O)C(=O)O)C(=O)N[C@@H](O)C(=O)O)C2=C3CC4(CCCC4)C(CC4=CC=NC=C4)=C[C@H]3C(=O)O2)CCCC1 |
C28H46N7O17P3S | C=C(CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(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(C)C |
C45H73N7O7S2 | CC[C@H](C)[C@H](C)C(=O)N[C@H]1CSSC[C@@H](C(=O)N/C=C/C2=CC=CC=C2)/N=C(\O)[C@H]([C@@H](C)CC)/N=C(\O)[C@H]([C@@H](C)CC)/N=C(\O)[C@H]([C@@H](C)CC)/N=C(\O)[C@H]([C@@H](C)CC)/N=C\1O |
C35H29NO7 | COC1=C(O)C(C[C@@H]2C=CC3=CC4=C([CH-]C=N4)C4=CC=CC2=C34)=C2[O+]=C(C3=CC=C(O)C=C3)CC(=O)C2=C1OCCCO |
C40H51N3O11 | COC1=CC([C@H]2O[C@@H](CCC3=CC=C(O)C(OCO)=C3)C[C@H](O)[C@@H]2CCO)=CC(OC[C@H]2N[C@H](C)CC[C@]23[C@@H](C(=O)O)C=C[C@@H]3C2=CC=NC(N)=C2)=C1O |
C23H34O10 | COC(=O)C1=CCC[C@H]2[C@](C)(C[C@@H](O)[C@@]3(O)[C@@H](OC)O[C@H](OC)[C@@H]3O)[C@H]3C[C@H](OC3=O)[C@@]12C |
C15H27N3O3 | C/C(CC(=O)O[C@@H]1C[C@@H](C)CC[C@H]1C(C)C)=N\NC(N)=O |
C34H49NO9 | CCN1C[C@]2(COC)[C@H](O)C[C@H](OC)[C@@]34[C@@H]5C[C@]6(O)CC[C@@](OC(C)=O)([C@H]5[C@H]6C5=CC=CC(OC)=C5OC)[C@@H]([C@H](OC)[C@H]23)[C@@H]14 |
C18H29BrO3 | O=C(O)CCCCCCCCCCC/C=C/[C@@H](O)C=C=CBr |
C7H12O7 | CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1C(=O)O |
C14H21NO11 | CC(=O)N[C@H]1[C@@H](OC2OC(C(=O)O)=C[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](CO)O[C@H]1O |
C93H94O11 | COC[C@@H](CCO)C1=C(CO)C2=CC=C3O[C@]45CC=C[C@]6(C[C@@H]7C[C@@H]8[C@@H]9C/C(=C(\C)CO)C(=O)O[C@H]4[C@H](OC(=O)C[C@H]4CC(C=C[C@@H]4C4=CC=C9C7=C4)C4=CC=CC7=C4CC[C@@H]4CCC[C@@H]9C=CC%10=C(C=C(C=C%10)CC%10=CC=C(C=C%10)C8%10CCCC%10)[C@]749)C3=C2OC1=O)[C@H]1C=CC2=CC=CC=C2[C@@H]1C[C@@H]65 |
C72H81N3O10 | OCCCOCNC1=NC2=C3CO[C@@H](CCC[C@H](CCC4=CC=C(O)C(CC5=CC=CC(O)=C5)=C4)C#CC3=C1)C[C@H](O)[C@@H]1CCC3=C(C1)C(CO)=CC(O)=C3OCC1=CC([C@]34CCOC5(CCCCC5)[C@@H]3CCC3=CC=CC=C34)=CC3=CN2C=C13 |
C50H92O6 | CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC |
C46H72N8O12 | CCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@H]2CC[C@H](O)N(C2=O)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C |
C7H4I2O3 | O=C(O)C1=CC(I)=CC(I)=C1O |
C25H33ClO11 | C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(=C\C)CO)[C@@H](O)[C@@H](C(=O)OCC(=O)CCC)[C@@H]1CC[C@@](CCl)(O1)[C@@H]2O |
C41H50O10S2 | COC1=C(O)C(OCCC(C)C)=CC([C@@H]2OC3=CC(OCCO)=C4C5=CC=C(O)C=C5[C@@H]5CC[C@@H]6CC=C[C@H](C6)SSC[C@@H](C3=C4[C@@H]5CO)[C@H]2O)=C1O |
C70H100N14O21 | CCC(C)C1NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(C)NC(=O)C(CCCN)NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(C(C)O)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)C)NC(=O)C(NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(CCC(N)=O)NC(=O)[C@@H]2CCCN2)CC(O)COC1=O |
C35H56N2O4 | CCCCCCCCCCCCCCCCCC(=O)OC(COC1=CC=C(CN)C=C1)COC1=CC=C(CN)C=C1 |
C22H24N2O4S2 | CSC1=CC=C(C2=C3[C@@H]4C[C@@H](CN(C(=O)CSCC(=O)O)C4)CN3C(=O)C=C2)C=C1 |
C18H18N2O6S4 | O=C1C[C@@H]2SS[C@@]34C[C@@H]1[C@@H]([C@H]2O)N3C(=O)[C@@]12C[C@H]3C(=O)C[C@H](SS1)[C@H](O)[C@H]3N2C4=O |
C38H60O7 | CCCCCCCCCC(=O)OCC1=C[C@H]2[C@@H]3C(C)(C)[C@]3(OC(=O)CCCCCCC)C[C@@H](C)[C@]2(O)[C@@H]2C=C(C)C(=O)[C@@]2(O)C1 |
C20H36 | CC(C)[C@@]12CC[C@]3(C)CCC[C@@H](C)[C@H]3C[C@@H]1CC[C@H]2C |
C30H52N2O2 | C[C@@H](N)[C@@H](O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC[C@H](O)[C@@H](C)N |
C41H46N4O11S | COC1=CC2=C(C=C1O)CCN[C@]21CS[C@@H]2C3=C(C4=C(OCO4)C(C)=C3OC(C)=O)[C@H](COC1=O)N1[C@@H]2C2C3=C(C=C(C)C(OC)=C3O)CC([C@@H]1NC(C)=O)N2C |
C12H16O4 | CC1=CC(=O)[C@H](C(=O)CCC(C)C)C(=O)O1 |
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