formula
stringlengths 1
139
| smiles
stringlengths 1
1.53k
|
|---|---|
C10H13NO | CC1=C(C)N2CCCC2=C1C=O |
C29H58O | CCCCCCCCCCCCCCCCCCC[C@H]1O[C@H]1CCCCCCCC |
C18H16O6 | COC1=CC=C(C2=CC(=O)OC3=C(O)C(OC)=CC(OC)=C23)C=C1 |
C41H70NO8P | CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCC |
C38H72NO8P | CCCCC=CCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCC |
C25H30N2O5 | COCCCN1C(=O)C(O)=C(C(=O)C2=CC=C(OCC(C)C)C=C2C)[C@@H]1C1=CC=CN=C1 |
C42H66O16 | CO[C@@H]1C[C@H](O[C@H]2[C@H](O)C[C@H](O[C@H]3[C@H](O)C[C@H](O[C@@H]4CC[C@@]5(C)C(=CC[C@@]6(O)[C@@H]5C[C@@H](OC(C)=O)[C@@]5(C)[C@@]6(O)CC[C@@]5(O)C(C)=O)C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O |
C18H18O6 | COC1=CC(OC)=C([C@H]2COC3=CC(O)=CC=C3C2=O)C=C1OC |
C15H16O4 | COC1=CC2=C(C=CC(=O)O2)C=C1CC(=O)C(C)C |
C22H22O8 | C=C1C(=O)OC[C@@H]1[C@@H](C1=CC(OC)=C(O)C(OC)=C1)C1=CC(OC)=C2OCOC2=C1 |
C14H11NO3 | NC1=CC=CC(C(=O)OC2=CC=CC=C2C=O)=C1 |
C16H20O5 | COC1=CC2=C(C=CC(=O)O2)C=C1C[C@@H](OC)C(C)(C)O |
C28H22ClN3O3 | O=C(C1=CC=CC=C1)[C@@H]1[C@]2(C(=O)NC3=CC=CC=C32)[C@@H]2CCCN2[C@]12C(=O)NC1=CC=C(Cl)C=C12 |
C31H36N2O6 | COC1=CC2=C(C=C1OC)CN(CC1=CC(=O)C(OCC(=O)N3CCC(CC4=CC=CC=C4)CC3)=CO1)CC2 |
C21H26N2O3S | COC1=CC=C(CNC(=O)CCCN2CCSC3=CC=CC=C32)C=C1OC |
C23H25NO4 | CCCCC(=O)OC1=CC=C2C(=C1)C(C(=O)OCC)=C(C)N2C1=CC=CC=C1 |
C18H28O10 | C/C(=C\C=C\C[C@@H](C)[C@H](CC(=O)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O |
C22H23N3O4 | COC1=CC2=C(C=C1OC)NC(C(=O)NCCN1C=CC3=C(OC)C=CC=C31)=C2 |
C22H33N3O3S2 | CSCC(=O)NC1=NC2=C(C[C@@]3(C)CC[C@@H]([C@H](C)C(=O)NC4CC4)[C@H](O)[C@H]3[C@H]2C)S1 |
C6H14O | COCCC(C)C |
C27H43NO3 | C[C@H]1CC[C@@H]2N(C1)C[C@@H]1[C@@H]3C[C@H]4[C@H](CC=C5C[C@@H](O)CC[C@]54C)[C@@H]3C[C@@H](O)[C@H]1[C@@]2(C)O |
C20H33NO4 | C[C@@H]1C[C@@H]2OC(=O)[C@H](CN3CCCCC3)[C@H]2C[C@@]2(C)[C@H]1[C@@H](O)C[C@H]2O |
C28H36O12 | COC1=CC(/C=C/C2=CC=C(O[C@@H]3O[C@H](CO[C@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C=C2)=CC(OC)=C1 |
C47H74O19 | CC(=O)O[C@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@@H](O)C[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(O)C(=O)C[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O |
C28H29N5O6 | CC(C)[C@H](NC(=O)[C@@H]1CC2=C(NC3=CC=CC=C23)C2C3=CC=CC=C3C(=O)N21)C(=O)N[C@@H](CC(N)=O)C(=O)O |
C40H48N4O8 | COC1=CC=C(C2=C(CC(=O)NCCCN3CCN(C)CC3)C3=C(O2)C(=O)C=C2C(=C3)C3=C(C=C(OC)C(OC)=C3OC)CC[C@@H]2NC(C)=O)C=C1 |
C22H32O5 | C=C1CCC(=O)[C@]2(C)OC[C@H](C)[C@@H]3C[C@@H](C)[C@@H](OC(C)=O)[C@@H]4[C@H]3[C@H]2O[C@@H]4C1 |
C42H70O14 | C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3[C@@H](O)C[C@H]3C5=CC(C)(C)CC[C@]5(CO)[C@@H](O)C[C@]34C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O |
C21H33N3O3 | CNC(=N)NC[C@]1(C)[C@H]2CC3=C(C(=O)O)[C@@H](O)C[C@]31[C@H](C)CC21CCCC1 |
C20H27N3O2 | C[C@H]1C[C@@H]2[C@@H](CC(=O)N2C2CC2)[C@@H]1CNC(=O)NCC1=CC=CC=C1 |
C15H25NO4 | CC(C)[C@@](O)(C(=O)OCC1=CCN2CCC[C@H]12)[C@@H](C)O |
C30H21N3O2 | CC1=CC=CC2=C1C=CC1=C3OC=C(C)C3=C3NC(C4=CC5=CC=CC6=C5N(CC6)C4=O)=NC3=C21 |
C48H92O6 | CCC(C)CCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C |
C29H46O | C=C1C[C@@]2(C)C(=CCC3C4CCC([C@H](C)CCCC(C)C)[C@@]4(C)CCC32)C(=C)[C@H]1O |
C35H60N7O17P3S | CCCCCCCCCCC/C=C/C(=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 |
C15H20O2 | CC1=C2C(=C(O)C3=C1[C@@H](C)CO3)CCC[C@@H]2C |
C27H28O5 | OC1=CC=C(/C=C/C[C@H]2C[C@@H]([C@@H](O)C3=CC=C(O)C=C3)CO[C@H]2C2=CC=C(O)C=C2)C=C1 |
C29H23N3O6 | COC(=O)C1=CC=C(C2C3=C(C[C@H]4C(=O)N(C5=CC=CC=C5C(=O)OC)C(=O)N24)C2=CC=CC=C2N3)C=C1 |
C21H17NO4 | COC1=CC=CC(C(=O)NC2=CC3=C(C=C2OC)C2=CC=CC=C2O3)=C1 |
C23H21N5O3 | COC1=CC=CC=C1CN1C(C2=CC=CC=C2)=CN2C3=C(N=C12)N(C)C(=O)N(C)C3=O |
C22H38O2 | CC[C@]1(O)CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](CC[C@@H]4O)[C@@H]3CC[C@@]2(C)C1 |
C23H17ClO3 | CCOC1=CC=C2C(C3=CC=CC=C3)=C(C3=CC=CC=C3Cl)C(=O)OC2=C1 |
C19H18O2 | CC(=O)OC[C@@H]1CC2C3=CC=CC=C3C1C1=CC=CC=C12 |
C26H23N3O7 | COC1=CC=C(C(=O)N/C(=C\C2=CC=C([N+](=O)[O-])C=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)C=C1 |
C21H21N3O3S | C1=CC=C(CO[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC2=NC=CC(C3=CC=CS3)=N2)C=C1 |
C54H104O6 | CCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCC(C)C |
C3H5N3 | NC1=CN=CN1 |
C34H63N5O9 | CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)C(C)C)C(C)C |
C22H24N4O3 | O=C1N[C@@H](CCC(=O)N2CCCC[C@H]2C2=CC=CN=C2)C(=O)N1C1=CC=CC=C1 |
C24H35NO6 | CO[C@H]1C[C@@]2(OC)[C@H]3C[C@@H]1C[C@H]3[C@@]13C(=O)CC[C@@]4(C)CN[C@@H]1[C@]2(OC)[C@H](OC(C)=O)[C@H]43 |
C37H59N3O7 | CCCCC[C@H]1[C@@H]2C(C)(C)C(=O)CC[C@]2(C)C2=C([C@@H]1O)[C@]1(C)[C@@H](O)C[C@H]([C@H](C)[C@H](CN=C(N)N)[C@H](O)/C=C(\C)C(=O)O)[C@@]1(C)CC2=O |
C33H35NO7 | CCC(C)/C=C/C=C/C=C/C(=O)/C=C(\O)C1=C2C=C(/C=C(\O)CO)/C(=C/NCC3=CC=CC=C3)C(=O)[C@]2(C)OC1=O |
C20H30O2 | C=C(C)[C@H]1CC(=O)[C@@]2(C)C[C@H]3O[C@@]3(C)CCC=C(C)CC[C@H]12 |
C14H10O8 | CC1=C(O)C(=O)C(C2=C(O)C(=O)C(C)=C(O)C2=O)=C(O)C1=O |
C16H18N2O3 | CC(C)NC(=O)C1=C(O)C2=CC=CC3=C2N(CCC3)C1=O |
C7H9NO4 | COC1=C(O)C(=O)N(C)C(=O)C1 |
C24H40O4 | C[C@@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C |
C20H29N3O5 | CN(C)C1=CC=C(C(=O)NC[C@H]2O[C@@H](CC(=O)N3CCCC3)[C@H](O)[C@@H]2O)C=C1 |
C61H118O6 | CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC(C)CC |
C18H21N3O4S2 | NC(=O)[C@@H]1C[C@@H](O)[C@H](O)[C@H]2[C@@H]1N(CC1=CC=CO1)C(=S)N2CC1=CC=CS1 |
C47H80O18 | CC(C)=CCC[C@](C)(O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@@H](O)C(C)(C)[C@H]3[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)C[C@]12C |
C17H20O5 | C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC(=O)[C@@H]3[C@@H](C)C[C@H](OC(C)=O)[C@@H]12 |
C15H26O4 | C[C@H]1C(=O)C[C@H]2[C@@H]([C@@H]1O)[C@H](C(C)(C)O)CC[C@]2(C)O |
C26H22O7 | COC(=O)C1=CC=C(O)C(C2=CC3=C(OC)C=C(O)C(C(=O)CCC4=CC=CC=C4)=C3O2)=C1 |
C34H30N2O13 | CO[C@@]12C3=C(C)C=C(O)C4=C3C(=CN([C@@H](CCC(N)=O)C(=O)O)C4=O)C(=O)[C@@H]1[C@]13COC(=O)C4=C(O)C=C(C)C(=C41)C(=O)[C@H]2[C@@H]3OC(C)=O |
C28H38O10 | C=C1C[C@@H]2[C@]3(C)[C@H]([C@@H](O)[C@H](OC(C)=O)[C@@]2(C)[C@@H]2C(=O)O[C@@](C)(C(=O)OC)C(=O)[C@]12C)C(C)(C)C(=O)C[C@@H]3O |
C21H35N3O5S | CCS(=O)(=O)N1CCC2(CC1)OC(=O)C(C)=C2C(=O)NCCCN1CCCC[C@H]1C |
C19H20O6 | CC(C)=CC(=O)O[C@H]1C2=CC3=C(C=C2O[C@H]1C(C)(C)O)OC(=O)C=C3 |
C27H23N3O3 | COC1=CC=CC(C2C3=C(C[C@H]4C(=O)N(CC5=CC=CC=C5)C(=O)N24)C2=CC=CC=C2N3)=C1 |
C22H16N2O3 | CC1=CC=CC=C1C1=CC(=O)C2=CC(NC(=O)C3=CC=CC=N3)=CC=C2O1 |
C58H88O21 | CO[C@@H]1[C@@H](O)[C@@H](C)O[C@H](O[C@@H]2[C@@H](OC)C[C@@H](O[C@@H]3[C@@H](OC)C[C@@H](O[C@@H]4[C@@H](OC)C[C@@H](O[C@H]5CC[C@@]6(C)C(=CC[C@]7(O)[C@@H]6C[C@@H](OC(=O)C6=CC=CC=C6)[C@@]6(C)[C@]7(O)CC[C@@]6(O)[C@H](C)OC(C)=O)C5)O[C@@H]4C)O[C@@H]3C)O[C@@H]2C)[C@@H]1O |
C49H94O6 | CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC |
C14H18N2O3 | CC(C)OC1=CC=C([C@]2(C)NC(=O)N(C)C2=O)C=C1 |
C20H32O | C=C[C@@]1(C)CCC(C(C)=C/C=C/C(C)(C)O)C[C@@H]1C(=C)C |
C15H18O4 | C=C1C(=O)O[C@@H]2C1CC[C@H](C)[C@@H]1CC(=O)C(=O)[C@@]21C |
C14H22O | CCCCCC(=O)[C@H]1C[C@H]2C=C[C@]1(C)C2 |
C33H47NO9 | CCN1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@]6(O)[C@@H](OC)C[C@@](O)([C@H]5[C@H]6OC(=O)C5=CC=C(OC)C=C5)[C@@H]([C@H](OC)[C@H]23)[C@@H]14 |
C23H32N4O4 | COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)CN1C(=O)NC2=CC=CC=C2C1=O |
C17H17NO3 | COC1=C2C=COC2=NC2=C(OCC=C(C)C)C=CC=C12 |
C25H29NO4 | CN(C(=O)OCC1C2=CC=CC=C2C2=CC=CC=C21)[C@H](CC1CCCCC1)C(=O)O |
C16H16O5 | CCOC1=CC=CC=C1OCC(=O)C1=CC=C(O)C=C1O |
C34H65NO7 | CC(C(=O)CCCCCCCCCCCCCCCCCCCC[C@@H](C)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O)C(=O)NCCO |
C21H24N6O4 | CC1=NN(C2=NC3=C(C(=O)NC(=O)N3C)N2C[C@@H](O)COC2=CC=CC=C2C)C(C)=C1 |
C25H29Cl3O6 | C[C@@H]1CC2=C3C[C@H]4[C@@]5(C)CC(Cl)(Cl)C(=O)C(C)(C)[C@@H]5C[C@H](O)[C@]4(C)OC3=C(Cl)C(O)=C2C(=O)O1 |
C65H104O6 | CCCCC/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\CCCCCCCC)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC |
C36H56O8 | COC(=O)[C@]12CC[C@@H](C)[C@@](C)(O)[C@@]1(C)C1=C[C@@H](O)[C@H]3[C@@]4(C)C[C@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 |
C17H22N2O4 | COCC1=CC(C[C@@H]2C[C@H](NC(=O)C3=CC=CO3)C2(C)C)=NO1 |
C25H30O10 | C[C@@H]1[C@H]2[C@H](O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)OC=C(C=O)[C@H]2C[C@@H]1OC(=O)/C=C/C1=CC=CC=C1 |
C22H32O6 | CC(=O)O[C@@H]1CC2C(C)(C)CCC[C@]2(C)C2CC[C@H]3C(=O)O[C@H]4O[C@@H](O)[C@]21[C@H]43 |
C22H30O5 | COC1=CC=C(C[C@@H](C)[C@H](C)[C@@H](O)C2=CC=C(OC)C(OC)=C2)C=C1OC |
C28H37N3O5S | C#CCN(C)C(=O)C[C@@H]1C2=C(C[C@@H]3[C@](C)(CO)[C@H](O)CC[C@]31C)SC(NC1=CC(OC)=CC=C1OC)=N2 |
C14H10N6O2S | O=[N+]([O-])C1=CC=C([C@H]2NN3C(=NN=C3C3=CC=CN=C3)S2)C=C1 |
C37H58O13 | CCCC(=O)O[C@@H]1C[C@H]2C[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3OC)C[C@@H](C[C@@H](C)/C=C\C=CC[C@H]3O[C@H](C[C@H]3C)[C@H](O)C[C@@H]3C[C@]1(O)C(=O)O3)O2 |
C14H18O5 | C[C@H](O)CCC[C@@H]1CC2=C(C=CC(O)=C2O)C(=O)O1 |
C28H46O4 | CC(C)C(C)[C@H](O)[C@@H]1O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@]1(C)O |
C49H85O13P | CCCCCC=CCC=CCC=CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O)OC(=O)CCCCCCCC=CCC=CCCCCC |
C47H89NO11 | CCCCCCC/C=C/C(C)(O)C(O)CC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](O)CCCCCCCCCCCCCCCCCCCC |
C32H33N3O6 | CCOC1=CC=CC=C1C1C2=C(C[C@H]3C(=O)N(CC4=CC(OC)=C(OC)C(OC)=C4)CC(=O)N13)C1=CC=CC=C1N2 |
C19H22O2 | C[C@]12C=CC(=O)C=C1C=C[C@H]1[C@H]3CCC(=O)[C@@]3(C)CC[C@@H]12 |
C17H21NO4 | CN1C2CC(OC(=O)C(CO)C3=CC=CC=C3)CC1[C@@H]1O[C@H]21 |