formula stringlengths 1 139 | smiles stringlengths 1 1.53k |
|---|---|
C51H96O6 | CCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC |
C22H29N5OS | C=CCN(C)C(=O)[C@H]1C[N@@]2CC[C@@H]1C[C@@H]2CN1C=C(CSC2=CC=CC=C2)N=N1 |
C33H62O6 | CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)COC(=O)CCCCCCCCC(C)C |
C15H24O3 | C=C1[C@@H](O)C[C@]2(O)C[C@@]3(O)CC(C)(C)C[C@H]3[C@]12C |
C49H94O6 | CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC |
C43H55N3O13 | CO[C@@H]1O[C@H](C)[C@H](NC=O)[C@@H](OCC2=CC=CC=C2)[C@H]1O[C@H]1O[C@@H](C)[C@@H](NC=O)[C@H](OCC2=CC=CC=C2)[C@@H]1O[C@H]1O[C@H](C)[C@H](NC=O)[C@@H](OCC2=CC=CC=C2)[C@H]1O |
C9H9ClN2OS | N=C(N)SCC(=O)C1=CC=C(Cl)C=C1 |
C30H52O3 | CC(C)(O)[C@H]1CC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2CC[C@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@]23C)O1 |
C45H68N6O10 | CCCCCCC[C@H](N)[C@H](O)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O)C(C)C)C(C)C |
C26H32Br4I2O | CC1(C)[C@H](CC[C@@]2(C)[C@H](CC3=CC(Br)=CC(Br)=C3O)/C(=C/I)CC[C@@H]2Br)/C(=C/I)CC[C@@H]1Br |
C7H13NO4 | CC(=O)NCCC[C@@H](O)C(=O)O |
C22H21NO9 | CCOC(=O)C1=CC=C(N2C(=O)[C@H]3[C@H]4C=C[C@@](C(OC(C)=O)OC(C)=O)(O4)[C@H]3C2=O)C=C1 |
C33H48N4O4 | CCCCN(C)CCCN1C(=O)[C@@H]2[C@H](C(=O)NC3=CC=CC(C)=C3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C |
C15H18O3 | CC1=C2CC(C)(C)C[C@H]2CC2=COC(C(=O)O)=C12 |
C20H32O4 | CCCCCC=CC[C@@H]1O[C@@H]1C(O)C=CCC=CCCCC(=O)O |
C27H28N4O3 | CC1=NC(C2=CC=CC=C2)=CC([C@H]2C[N@]3CC[C@H]2C[C@@H]3CNC(=O)C2=CC=CC=C2C(=O)O)=N1 |
C27H30O16 | O=C1C(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)=C(C2=CC=C(O)C(O)=C2)OC2=CC(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)=CC=C12 |
C49H72O16 | CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H](C(=O)O)[C@H](O)[C@H](O[C@@H]7O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]7O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@H](O)[C@@]2(CO)C[C@H]1OC(=O)C1=CC=CC=C1 |
C23H27NO5 | O=C(COC1=CC=C2C3=C(CCC3)C(=O)OC2=C1)N1CC[C@@]2(O)CCCC[C@H]2C1 |
C20H32O3 | C=C[C@@](C)(O)CC[C@@H]1C(=C)CC[C@@H]2[C@@]1(C)CCC[C@@]2(C)C(=O)O |
C25H35N5O8 | C[C@H]1O[C@@H](N2C=CC(=NC(=O)C3=CC=C(N)C=C3)N=C2O)C[C@@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@@H](N(C)C)[C@H](O)[C@H]1O |
C32H36N2O5 | CC1=C[C@@H](C)CC=C[C@H]2[C@H](O)C(C)=C(C)[C@H]3[C@H](CC4=CNC5=CC=CC=C45)NC(=O)[C@@]23C(=O)C=CC(=O)[C@@H]1O |
C23H33N3O2 | CC(C)(C)CCN[C@@H]1C[C@@H](O)[C@H](CO)[C@H]1CC1=CC=NC(C2=CC=CC=C2)=N1 |
C6H14NO8P | N[C@H]1[C@H](O)[C@@H](COP(=O)(O)O)OC1(O)CO |
C13H17N3O2S | C[C@H]1C[C@H]2NC(=O)C[C@H]2[C@@H]1CNC(=O)C1=NC=CS1 |
C36H49NO12 | CCN1C[C@@]2(COC)C3[C@@H](OC)[C@H]4C1[C@@]3(C1C[C@@]3(O)[C@H](OC(=O)C5=CC=CC=C5)C1[C@]4(OC(C)=O)[C@@H](O)[C@@H]3OC)[C@@H](OC)C[C@H]2OC(C)=O |
C36H55NO5 | CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@](C)(C(=O)N5CCOCC5)CC[C@]4(C)CC[C@]23C)C1(C)C |
C17H20O4 | COC1=CC=C(CCC2=CC(O)=CC(O)=C2C)C(OC)=C1 |
C16H15N3O4S2 | O=C1N[C@@H]2CCN(S(=O)(=O)C3=CC=CS3)[C@H]2C(=O)N1C1=CC=CC=C1 |
C21H30O4 | CC[C@H](C)/C=C/C=C/C(=O)O[C@H]1C=CC2=C[C@@H](O)[C@@H](O)C[C@]2(C)[C@H]1C |
C22H35NO | CC[C@H]1C(=O)C[C@H]2[C@@H]3CC=C4C[C@H](NC)CC[C@]4(C)[C@H]3CC[C@]12C |
C35H37NO8 | CCCOC1=C2C[C@@H](C(C)(C)O)OC2=CC2=C1/C(=C1\CCC(=O)[C@H](C3=CC=C4NC=CC4=C3)C1)C(C=O)=C(C(=O)OCC)O2 |
C11H19NO4 | CC(C)[C@@H]1COC(=O)N1C(=O)[C@@H](C)[C@@H](C)O |
C20H16N2O2 | COC(=O)C1=CC2=C(NC3=CC=CC=C32)C(C2=CC=CC=C2C)=N1 |
C36H40N2O13 | O=C(O)[C@H]1O[C@@H](OC2=CC3=C(C(O)=C2OC2(O)CCCCC2)C(=O)[CH-]C(C2=CC=C(OC4CCCC4)C=C2)=[O+]3)[C@H](O)[C@H](O)[C@@]1(O)CC1=NC=NC1 |
C28H31N5O5 | COC1=CC=C2NC3=C(CCN4C(=O)N(C5=CC=CC=C5C(=O)NCCN5CCOCC5)C(=O)[C@]34C)C2=C1 |
C23H24N2O5 | COC1=C2OCOC2=CC2=C1[C@H](C#CCOC1=CC=CC=C1C(N)=O)[N+](C)(C)CC2 |
C38H42N2O7 | COC1=CC=C2C=C1OC1=CC=C(C=C1)C[C@H]1C3=C(CCN1C)C(=C(OC)C(OC)=C3)OC1=C(OC)C(O)=C3CCN(C)[C@@H](C2)C3=C1 |
C49H67N9O14 | C/C=C(\C)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H]1C(=O)N[C@@H](CCC(=O)NCCO)C(=O)N2[C@H](OC)CC[C@H]2C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N(C)[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@H](C)C(=O)O[C@H]1C |
C15H21BrO | CC1=CC=C([C@]2(C)CC[C@H](Br)C2(C)C)C(O)=C1 |
C71H114O35 | 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](O[C@H]4[C@H](O[C@H]5CC[C@]6(C)C7=CCC89C(=O)O[C@@](C)([C@@H](CCC(C)C)OC(C)=O)[C@H]8[C@@H](OC(C)=O)C[C@@]9(C)[C@@H]7CC[C@H]6C5(C)C)OC[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]6O)[C@H](O)[C@H]5O)[C@@H]4O)O[C@@H]3C)O... |
C48H28O30 | O=C1OC[C@H]2O[C@@H](O)[C@@H]3OC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)O[C@H]3[C@@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(=C4)OC4=C1C=C(O)C(O)=C4O)OC(=O)C2=C35 |
C46H80O2 | C=C(C)[C@H]1CC[C@]2(C)C3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCCCCCCCCCCCCCC)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@H]12 |
C18H13Cl2NO4 | CC1=CC(=O)OC2=CC(OCC(=O)NC3=CC=C(Cl)C=C3Cl)=CC=C12 |
C56H108O6 | CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCC(C)C |
C21H29BrN2 | C=CC(C)(C)[C@@]12CCN(C)[C@@H]1NC1=CC(Br)=C(CC=C(C)C)C=C12 |
C59H97N11O15 | C/C=C(/NC(=O)[C@H](CCO)NC(=O)C[C@H](N)CCCCC)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CCO)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)NC(=O)O)[C@@H](C)CC)[C@@H](C)CC |
C16H11NO5 | O=[N+]([O-])C1=CC2=CC=CC=C2O[C@@H]1C1=CC=C2OCOC2=C1 |
C23H28ClNO6 | CCCC1=CC(=O)OC2=CC(O[C@H](C)C(=O)NC[C@H]3CC[C@H](C(=O)O)CC3)=C(Cl)C=C12 |
C22H32O6 | C/C=C(/C)C(=O)O[C@H]1CC[C@]2(C)CC(=O)C(C(C)(C)O)=C[C@H]2[C@@]1(C)OC(C)=O |
C20H24N2O8S2 | CO[C@H]1CC(=O)[C@H]2C[C@@]34SS[C@]5(C[C@@H]6C(=O)C[C@H](OC)[C@H](O)[C@@H]6N5C3=O)C(=O)N4[C@H]2[C@H]1O |
C6H14NO2 | CCCCCC[N+](=O)O |
C17H21NO5 | CC1=C(CC(=O)NCCC(C)C)C(=O)OC2=CC(O)=CC(O)=C12 |
C27H46O3 | C[C@H](CO)CC[C@H](O)[C@@H](C)[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C |
C28H47NO8 | CC[C@H]1C[C@@H](C)C(=O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@@H](O)[C@H](OC)[C@H]1O[C@@H]1OC(C)C[C@H](N(C)C)C1O |
C36H45ClN2O8 | COC1=CC=C(C[C@H]2NC(=O)/C=C/C[C@@H]([C@@H](C)[C@@H]3O[C@@H]3C3=CC=CC=C3)OC(=O)[C@H](CC(C)(C)C)OC(=O)[C@H](C)CNC2=O)C=C1Cl |
C40H74O14 | CC(C)(C)CC(C)(C)C1=CC=C(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)C=C1 |
C46H82NO10P | CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O |
C36H40O22 | CC(=O)OC[C@H]1O[C@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC3=CC(=O)C4=C(O)C=CC(O)=C4C3=O)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O |
C21H26BrNO9 | CC(=O)N[C@H]1[C@H](OCC2=CC=CC(Br)=C2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O |
C15H11N5O2S | O=[N+]([O-])C1=CC=C([C@H]2NN3C(=NN=C3C3=CC=CC=C3)S2)C=C1 |
C20H34O3 | C[C@H](CCO)CC[C@@]1(C)[C@@H]2CCC[C@@](C)(C(=O)O)C2=CC[C@@H]1C |
C35H52O8 | COC(=O)CC(=O)O[C@@H]1CC[C@]2(C)C3=C(CC[C@H]2C1(C)C)[C@]1(C)CC[C@H]([C@H](C)CC(=O)C2(O)COC(=O)C2C)[C@@]1(C)CC3 |
C18H19NO8 | CCC1=CC(=O)OC2=CC(OCC(=O)N[C@@H](CCC(=O)O)C(=O)O)=CC=C12 |
C22H22O11 | COC1=C(O)C=C2OC=C(C3=CC=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)C(=O)C2=C1O |
C31H44O7 | CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]5[C@H](C[C@@]4(OO)C3=CC[C@H]2C1(C)C)OC(=O)[C@@H]5CC(=O)C=C(C)C |
C26H34O9 | COC1=C2C[C@H]3[C@@]4(C)[C@@H](O)C[C@@]5(OC)OC(C)(C)[C@@]4(O5)[C@H](O)C[C@]3(C)OC2=C(C)C2=C1C(=O)OC2 |
C46H74O19 | CC1(C)C[C@@H]2C3=CC[C@H]4[C@@]5(C)CC[C@H](O[C@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](O)[C@@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](O)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@@H](O)C1 |
C28H30N4O5 | COC(=O)C1=CC=C(C2C3=C(C[C@H]4C(=O)N(CCN5CCOCC5)CC(=O)N24)C2=CC=CC=C2N3)C=C1 |
C51H80N10O15 | CCC(C)CCCCCCCCCC[C@@H]1CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](CC2=CC=C(O)C=C2)C(=O)N[C@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](CO)C(=O)N[C@@H](C(C)O)C(=O)N1 |
C32H54O11 | C=C[C@@](C)(O)CC[C@@]1(C)[C@H](C)C[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@@]2(C)C(C)=CCC[C@H]12 |
C17H18O3 | COC1=CC=C2C(=C1)CCC1=CC(OC)=C(OC)C=C12 |
C25H23NO6 | CC1=COC2=C(C)C3=C(C=C12)C(C)=C(CCC(=O)N[C@H](C(=O)O)C1=CC=CC=C1)C(=O)O3 |
C28H40N2O5 | CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N5CCC[C@H]5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C |
C43H43N3O15 | CN[C@H](CCO)[C@@H](C(=O)O)C(=O)O[C@](O)(CO)[C@@H]1O[C@H](OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)[C@@H](O[N+]2=CC3=CC=NC3=C2C2=CC(C)=CC(C)=C2)[C@H](O)[C@H]1O |
C5Br6 | BrC1=C(Br)C(Br)(Br)C(Br)=C1Br |
C47H78O19 | CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@@]3(C)[C@@H]4C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)O1 |
C7H6N4O3 | CN1C(=O)N=C2C(=NC(=O)N2C)C1=O |
C56H108O6 | CC(C)CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCC(C)C |
C39H43NO11 | C=C(C)[C@H]1C=C[C@@H](OC(=O)C2=CC=CC=C2)[C@@]23CO[C@@](C)([C@H](OC(=O)C4=CC=CN=C4)[C@@]4(OC(C)=O)C[C@H](C)[C@H](OC(C)=O)[C@@H]4[C@H]2OC(C)=O)[C@H]13 |
C13H24N2O3.ClH | CC(C)[C@H](N)C(=O)NC[C@H]1CC[C@H](C(=O)O)CC1.Cl |
C62H120O6 | CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)CC |
C31H64N4O | CCCCCCCCCCCCCCC[C@@H]1CC(=O)NCCCN(C)CCCCN(C)CCCN1C |
C25H33N3O | CCCC[C@@H]1CCCCCCC2=CC1=C(/C=C1\N/C(=C3/C=CC=N3)C=C1OC)N2 |
C39H64O14 | C[C@@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O[C@@H]6O[C@H](C)[C@H](O)[C@H](O)[C@H]6O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
C17H22N2O8S | COC(=O)CO[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2NS(=O)(=O)C1=CC=C(NC(C)=O)C=C1 |
C29H16Cl3NOS | ClC(Cl)(Cl)C1=N[C@]2(SC23C2=CC=CC=C2C2=CC=CC=C23)C2(O1)C1=CC=CC=C1C1=CC=CC=C12 |
C26H19NO9 | CCOC(=O)C1=C(C2=CC=C(OC)C=C2)C(=O)C2=CC=C(OC(=O)C3=CC=CC([N+](=O)[O-])=C3)C=C2O1 |
C31H38N4O6S | O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]21)NCCCC[C@@H](NC(=O)OCC1C2=CC=CC=C2C2=CC=CC=C21)C(=O)O |
C20H30O4 | CC(C)=CC(=O)C(O)/C(C)=C/CC[C@](C)(O)C1CCC(C)=CC1=O |
C16H20N2O3 | COC1=CC=C(C2=CC(CC3(N(C)C)COC3)=NO2)C=C1 |
C53H102O6 | CCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCC(C)C |
C28H44O8 | C=C(C[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]3[C@H](O)C[C@]12C)C(C)(C)O |
C22H26O5 | CCCC1=CC(=O)OC2=C3C(=C4C=CC(C)(C)OC4=C12)O[C@H](C)[C@H](C)[C@@H]3O |
C49H51N3O13 | CC1=CC(=O)C2=CC3=C(O[C@@]4(CC=C[C@@H]([C@@H]5CNC(=O)C56CCCC6)C4)[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 |
C23H32O6 | C[C@]12CC[C@H]3[C@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 |
C4H10S3 | CCSSSCC |
C18H21NO5 | CCC[C@@H]1CC2=C(C[C@H](CC)CC3=C1C(=O)OC3=O)C(=O)NC2=O |
C16H14N2O3 | COC1=CC2=C(C=C1OC)C1=C(CO2)N2C=CC=CC2=N1 |
C41H63NO14 | CC[C@@H](C)C(=O)O[C@H]1[C@H](O)[C@H]2[C@@H](CN3C[C@@H](C)CC[C@H]3[C@@]2(C)O)C2C[C@]34O[C@@]5(O)[C@@H](OC(=O)C(C)(O)CC)CC[C@@]3(C)[C@@H]5[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]4[C@@]21O |
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