formula
stringlengths 1
25
| smiles
stringlengths 1
660
|
|---|---|
C11H16N4O2S | CCCCN1C(S)=NC2=C1C(=O)N(C)C(=O)N2C |
C47H72N2O6S2 | C[C@@H]1[C@H](O)C/C(=C2/CCCC3(CCCC3)C2)C(C)(C)C[C@H](N2C=CN=C2)CSS[C@@H](CCCO)[C@@H]2C[C@H]1[C@@]1(C)CC[C@H]3C(=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]43C)[C@]21O |
C25H45Cl2NO4 | COC[C@@H](COC(C)=O)N(C)C(=O)CC/C=C/CCCC[C@H](Cl)CCCCCCCCCl |
C15H18N4O3S | CN1C=C(CN2C[C@@H]3OC4=CC=CC=C4S(=O)(=O)N[C@@H]3C2)C=N1 |
C11H20N2 | C1CCN2C[C@@H]3CNC[C@@H](C3)[C@H]2C1 |
C29H50N2 | CC(C)[C@H]1CCN[C@@H]1C[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@H](N)CC[C@]4(C)[C@H]3CC[C@]12C |
C47H83N3O12 | CCC(=O)N[C@@H](CO)COC1=CC=C([C@H](CNC(=O)[C@@H](O)CCC[C@H](O)[C@H]2O[C@H]2CCCCCCC[C@H](O)CCCCCCCCCCCCOC[C@@H](N)CO)OC(C)=O)C=C1 |
C35H40O10 | CC(=O)O[C@H]1C[C@](C)(O)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)C4=CC=CC=C4)[C@]2(C)[C@H]1OC(=O)/C=C/C1=CC=CC=C1)[C@H]3OC(C)=O |
C15H15N3O2 | C=C(C)CN1C=NC2=C(OC3=NC(C)=C(C)C=C32)C1=O |
C18H16ClN3O3S2 | NC(=O)C1=C(SCC2=CC=CC=C2Cl)SC2=C1NC(=O)[C@H]1CCCN1C2=O |
C31H24ClN3O2 | O=C1[C@@H]2CC3=C(NC4=CC=CC=C34)C(C3=CC=CC4=CC=CC=C34)N2C(=O)CN1CC1=CC=C(Cl)C=C1 |
C35H38O12 | COC1=CC(C2(CO)CCCC2)=C2C(=C1OC)O[C@H]1C3=C(C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C=C3C3=CC=CC=C3)OC[C@@H]21 |
C37H64O4 | CCCCCCCCCC/C=C/CC[C@@H]1O[C@@H]1CC[C@H]1O[C@@H]1CCCCCCCCCCCCC1=C[C@@H](C)OC1=O |
C31H37N5O3 | CC(C)[C@@H](C(=O)NC1CCN(CC2=CC=CC=C2)CC1)N1C(=O)N2CCC3=C(NC4=CC=CC=C34)[C@@]2(C)C1=O |
C14H6Cl4O5 | CC1=C(Cl)C(O)=C(Cl)C2=C1C(=O)C1=C(O)C(Cl)=C(O)C(Cl)=C1O2 |
C82H92N4O10 | CCC[C@@H]1[C@H]2C[C@@H](CC3=CC=NC(=C3)NC3=CC4=C(O)C(=CC=C4C=C3CC3=CC=CC=C3)C[C@H](O)CNC[C@H](C)C3=CNC(=C3)C[C@H]1O)C[C@@H]1C#C[C@H](C3=CC=CC=C3[C@@H]3C=C[C@@H](CC4=CC=CC(O)=C4CO)[C@H](C)C3)C3=CC(O)=C(OC)C=C3CCC(=O)[C@H](O)C(=O)[C@H]1C2 |
C30H54O | CCC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@@H](CO)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C |
C42H43N3O10 | COC1=CC=C(NC(=O)CCNC(=O)CC2=C(C3=CC=C(OC)C=C3)OC3=C2C=C2C(=CC3=O)[C@@H](NC(C)=O)CCC3=C2C(OC)=C(OC)C(OC)=C3)C=C1 |
C16H21BrN2O | CC(C)=CCN1C2=CC(Br)=CC=C2[C@@]2(O)CCN(C)[C@@H]12 |
C19H23BrO3 | CC1=CC2=C(C(=O)C(=O)C[C@]3(C)CC[C@H](C(C)C)[C@H]23)C(O)=C1Br |
C14H10O6 | O=C1C=C(O)C2=C(O)C3=C(O)C=C(CO)OC3=CC2=C1 |
C36H38N2O6 | COC1=CC2=C3C=C1OC1=C(O)C(OC)=CC4=C1[C@@H](CC1=CC=C(C=C1)OC1=CC(=CC=C1O)C[C@H]3N(C)CC2)N(C)CC4 |
C9H5BrO3 | O=C(O)C1=CC2=CC(Br)=CC=C2O1 |
C29H31N5O3.ClH | COC1=CC=C(NC(=O)C2=CC=C(C3=CC=C(C4=NOC(C)=N4)C=C3C)C=C2)C=C1N1CCN(C)CC1.Cl |
C68H108O32 | C=C(C)C[C@@H](C[C@]1(C)OC(=O)[C@@]23CC[C@H]4C(=CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C)[C@@H](O[C@@H]7OC[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]2(C)CC[C@@H]13)OC(C)=O |
C45H53N3O9 | CNCO[C@]1(CNC)CC2=C3C[C@H](CC4=CC=C5NC=CC5=C4)C4=CC(O)=CC=C4C3=C3O[C@@H](CO)CCC3=C2O[C@@H]1C1=CC(CCCO)=C(O)C(OCCO)=C1 |
C18H24N2O2S | CC(C)CCNC(=O)[C@H]1N2C(=O)C3=CC=CC=C3C2SC1(C)C |
C27H24ClNO4 | COC1=CC=C(C2=CC(=O)OC3=C(C)C4=C(C=C23)CN(CCC2=CC=C(Cl)C=C2)CO4)C=C1 |
C43H42ClN3O13 | C=C1OC2=CC(OC)=CC(C(=O)O[C@H]3COC(=O)C[C@H](N)C4=CC(O)=C(O[C@@H]5C#C/C=C/3C#CC3=CC=C[C@@]35O[C@@H]3OC(C)(C)[C@@H](N(C)C)[C@@H](O)[C@H]3O)C(Cl)=C4)=C2NC1=O |
C17H15IN2O | CN1C=C(CC(=O)NC2=CC=CC=C2I)C2=CC=CC=C21 |
C48H82O20 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4C[C@@H](O)[C@@H]4[C@@H]([C@]6(C)C[C@H](O)[C@@H](C(C)(C)O)O6)CC[C@]45C)[C@]3(C)CO)O[C@H](CO)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O |
C23H29ClN2O7S2 | CC(C)[C@@H]1OC(=O)[C@@H](C)[C@H](CCC[C@H](C)Cl)OC(=O)C2=CSC(=N2)[C@H](O)COC(=O)C2=CSC1=N2 |
C27H34Cl2N2O9S2 | CC(=O)O[C@@H]1C2=NC(=CS2)C(=O)O[C@@H](CCCC(C)(Cl)Cl)[C@H](C)C(=O)O[C@@H](C(C)(C)O)C2=NC(=CS2)C(=O)OC1(C)C |
C14H21NO3S | CC(C)CC1=CC=C([C@@H](C)C(=O)NS(C)(=O)=O)C=C1 |
C45H72O19 | C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]3(C)[C@H]1[C@@H]2C |
C8H15N3O4S | NC(=O)CC[C@H](N)C(=O)N[C@@H](CS)C(=O)O |
C36H40O5 | C=C1[C@H]2[C@H](CO)[C@H]3CCC[C@]1(C)[C@@]3(C(=O)CCC1=CC=CC(C3=CC=C(CC4=CC=C(O)C=C4)C(O)=C3)=C1)[C@H]2OC |
C39H54N4O2 | CC(=O)C[C@H]1C[C@H]2[C@H]([C@@H]3C4=C(CCN13)C1=CC=CC=C1N4)[C@H](O)[C@@]13CC/C=C\CCCCN1C[C@@]21CC/C=C\CCCCN[C@H]13 |
C28H36ClN5O5S | CC(=O)N1CCN(C(=O)C[C@@H]2C3=C(C[C@@H]4[C@](C)(CO)[C@H](O)CC[C@]42C)SC(NC(=O)C2=CC=NC(Cl)=C2)=N3)CC1 |
C17H15BrS2 | CC1=CC=C(C(C2=CC=C(Br)C=C2)C2=CC=C(C)S2)S1 |
C28H36N2O3S | CCOC(=O)CSC1=NC2=C(C(=O)N1CC1CCCCC1)C1(CCCCC1)CC1=CC=CC=C12 |
C37H60N4O8 | C#CCCC[C@@H]1OC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)/N=C(\O)[C@H]1C |
C44H61ClN8O10 | CC(C)CC1/N=C(/O)C(NC(=O)C2=NC=CC=C2O)C(C)OC(=O)C(C2=CC=CC=C2)N(C)C(=O)C(C)/N=C(\O)C(C(C)C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H]2C[C@H](Cl)CN2C1=O |
C14H10Cl2N2 | CC1=CC2=NC(C3=CC=C(Cl)C(Cl)=C3)=CN2C=C1 |
C45H54N4O9 | CNCO[C@]1(CNCNC[C@H](C)O)CC2=C3C[C@H](CC4=CC5=CCN=C5C=C4)C4=CC(O)=CC=C4C3=C3O[C@@H](CO)CCC3=C2O[C@@H]1C1=CC=C(O)C(OCCO)=C1 |
C31H33Cl2N3O4 | C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@@H]1N(CC2=CC=CC=C2Cl)C(=O)[C@@H]2[C@@H](C(=O)NC3=CC=CC(Cl)=C3)[C@@H]3C=C[C@]21O3 |
C57H67N3O17 | CCC1=CC(O)=CC2=C1C=C[C@H]1C[C@]3(OOC4=CC5=C(C=C4[C@@H]21)OC[C@@H]1C2=CC4=C(O[C@H](CO)O4)C(CC(C)C)=C2O[C@H]51)[C@@H]1OC[C@]2(N)C=C(CNC)[C@@H](C#C[C@H](C(=O)O)C(=O)OC[C@@H](O1)[C@@H](OCCCO)[C@@H]3O)[C@H]2NC |
C49H61N5O8 | NC1=N[C@H](/C(=C\C(=O)O)[C@@]2(NC3=CC=CN3)C=C[C@@H]3CC2[C@H]2[C@@H]4C=C[C@H](CCCCC[C@H](C=O)CCCO)[C@H]2C2=CC5=CC(CC=O)=CC=C5C=C2[C@@H]43)C[C@H]([C@H](O)[C@H](O)CO)N1 |
C19H27NO3.ClH | COC1=CC=C(C(=O)OCC[C@H]2CCCN3CCCCC23)C=C1.Cl |
C46H52N6O12 | N[C@@H]1CCC[C@]1(C[C@@H]1C2=CC(O)=C(O[C@]3(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C2N(C(=O)/C=C/C2=CC=C(O)C(CC3=NCN=C3CCNC3=NC=CC3)=C2)[C@H]1C(=O)O)C1=CC=CC=C1 |
C32H44N4O8S | COC1=CC2=C(C3=CC=C(NCCCCCC(=O)N4CCN(S(C)(=O)=O)CC4)C(=O)C=C3[C@@H](NC(C)=O)CC2)C(OC)=C1OC |
C63H104O6 | CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC |
C66H84N6O10 | C=C1C=CC=C2[C@H]3[C@@H](CCC[C@@H]2OCC#CCC(C)=CCC1(O)O)C[C@@]1([C@@H]2CC[C@@H](O)CC4=CC=CC(=C4)C[C@@H]([C@H](CN=C(N)N)C4=CC=C(O)C=C4)[C@H](O)CN[C@@H]4C(=O)N[C@H](N)C5=CC=CC(=C54)CC(=O)/C(C)=C/2CC[C@@]1(C)O)[C@@H]3O |
C32H41N3O8S | N[C@@H](CCC(=O)N[C@@H](CS[C@@H]1CCCCCC[C@H]2CC(CC3=CC=CC=C3)=C[C@H]3C(=O)OC1=C23)C(=O)NCC(=O)O)C(=O)O |
C81H131N3O23 | C/C1=C\C[C@H](OC(=O)C[C@@H](O)C(=O)O)[C@@H](C)[C@@H]([C@H](NC(=O)[C@H](C)[C@@H](O)CC[C@@H](C)[C@@H](O)/C(C)=C/[C@H](C)[C@@H](O)[C@H](CC(C)C)NC(=O)/C=C/C(C)(C)C(=O)[C@H](C)[C@H](O)C(C)C)[C@H](C)O)OC(=O)[C@H]([C@@H](O)C(=O)O)NC(=O)/C=C/C=C/CC/C=C/C=C/C[C@@H]2C[C@@H](C)C[C@@H](C[C@H](O)[C@H](C)[C@@H](O)/C(C)=C/[C@@H](C)[C@@H]1O)O2 |
C27H32N2O2S | C#CCSC1=NC2=C(C(=O)N1[C@@H]1CCOC(C)(C)C1)C1(CCCCC1)CC1=CC=CC=C12 |
C40H52O | CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)CC2(C)C)C(C)(C)CC=C1 |
C67H100O6 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC |
C20H21ClN4O2S | CC(=O)NC1=CC=C(CN2CCOC[C@H]2C2=NC(C3=CC=C(Cl)S3)=CN2)C=C1 |
C22H32Cl2O2 | C[C@H](CC[C@@H](O)C/C(=C/Cl)CC1=CC=CC=C1)C[C@@H](C)[C@@H](O)C/C=C/Cl |
C26H24O15 | CC(=O)O[C@@H]1[C@H](OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC[C@@H](OC(C)=O)[C@@H]1OC(C)=O |
C38H57NO5 | CCCCCCCCCCCC/C=C\CCCCCCCC(=O)O[C@H]1[C@H]2C3=CC4=C(C=C3CN3CCC(=C[C@@H]1O)[C@H]23)OCO4 |
C21H20Cl2O6 | COC1=C(Cl)C(C)=C(Cl)C(O)=C1C(=O)C1=C(C=O)C(O)=CC(O)=C1CC=C(C)C |
C40H52N2O4 | CCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=NNC(=O)C(O)(C5=CC=CC=C5)C5=CC=CC=C5)CC[C@]4(C)[C@H]3CC[C@]12C |
C8H17N3O3 | NCCCC[C@H](N)C(=O)NCC(=O)O |
C23H20ClNO8 | COC1=CC(OC)=C2C(=O)[C@@]3(OC2=C1Cl)C(=O)C=C(NC1=CC(C(=O)O)=CC=C1O)C[C@H]3C |
C33H42O3 | O=C(O)[C@H]1CC=CC[C@H](CCCCCC[C@@H]2C=CCC2)[C@H](C2=CC=C(O)C=C2)CC2=CC(=CC=C2)C1 |
C23H34ClN7O | CN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)CN1C=NC2=C(N3CCCCC3)N=C(Cl)N=C21 |
C31H44N4O3S | C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1[N+](C)=CC2=C(C3=CC=CC=C3N2C)C1(C)C)C(C)(C)C)C(=O)S |
C19H23ClN6O2 | CN1CCN(C2=NC3=C(C(=O)N(C)C(=O)N3C)N2CC2=CC=CC=C2Cl)CC1 |
C48H68O4 | O=C(CCCC#CC#CCCCCCCCCCCCC1=CC=CO1)OCCCCCCCCCCCCCC#CC#CCCCCC1=CC=CO1 |
C18H15ClO3 | CCC1=CC2=C(C=C1OC)OC=C(C1=CC=CC=C1Cl)C2=O |
C41H47NO17 | CC(=O)OC[C@@]12[C@H](OC(=O)C3=CC=CC=C3)[C@H](O)[C@H]3OC(=O)[C@@H](C)[C@@H](C)C4=NC=CC=C4C(=O)OC[C@]4(C)O[C@]1([C@@H](OC(C)=O)[C@@H]4[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@]3(C)O |
C93H100N2O5 | O=C(O)[C@@H]1CC/C(=C\O)[C@H](C2CCCCC2)CCCNC2=CC=C(C=N2)C2=CC=C3C=C[C@@H]4C#CC[C@@]56CC=C[C@@]78C=C9C(=C%10C=CC=CC%10=C%10C=C[C@H](C[C@@H]5O)[C@](C5=C%11[C@H]7CC[C@H]7C[C@@]%12(C[C@H]%13CC[C@H](C%14=CC=CC=C%14)C[C@@H]%13C%12)[C@@H]%12C=C[C@@]1%13[C@H](O)[C@H]1CCC[C@]%13(CC5)[C@]%111[C@H]7%12)(C86)[C@H]9%10)[C@@H]4C3=C2 |
C77H115N19O22S | CC(C)C[C@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)[C@@H](CS(=O)(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@@H](CC(=O)[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H](C)NC=O)C(C)C)C(C)(C)C)[C@@H](C)OC(=O)CN(C)C(=O)[C@H](CC(N)=O)NC(=O)C([C@@H](C)O)NC1=O |
C47H61N5O7 | NC1=N[C@H](/C(=C\C(=O)O)[C@H](NC2=CC=CN2)[C@H]2CC[C@@H]3C4=CC5=CC=C(CC=O)C=C5C=C4[C@@H]4[C@H]2[C@H]3C=C[C@H]4CCCCC[C@H](C=O)CCCO)C[C@H]([C@H](O)CCO)N1 |
C34H52N4O4 | C=C(CC1=CC2=CC=CC=C2N1)[C@H]1CC[C@](O)(C2CCCCC2)[C@H]2C[C@H](O)[C@@](O)(CCN/C(=N\CCCO)NC)[C@H]2C1 |
C12H13NO2S2 | C[C@@H]1CS[C@H](/C=C\C2=CC=CC=C2[N+](=O)[O-])S1 |
C41H53N3O7S2 | NC1=NC=CC2=C1CSSC[C@H](CO)[C@H](O)[C@@H](OC1=CC([C@H]3C=C[C@H]4C#C[C@H](CCO)CCCC[C@H](O)[C@@H]4[C@H](O)C3)=CC=C1O)C[C@H]2CC1=CCC=N1 |
C22H21ClN2O8S | COC1=CC(OC)=C2C(=O)[C@@]3(OC2=C1Cl)C(=O)C=C(NC1=CC=C(S(N)(=O)=O)C=C1O)C[C@H]3C |
C5H12N2O4S2 | N[C@@H](CSCCS(N)(=O)=O)C(=O)O |
C25H30N6O5 | CCOCCCNC(=O)C1=CC=C(N2N=NN=C2[C@@H]2C3=C(OC)C4=C(C=C3CCN2C)OCO4)C=C1 |
C90H91NO9S2 | COC1=CC([C@@H]2CC(=O)C3[C@@H]4C=CC56C#CC[C@@H]7N[C@@H]8[C@H]9C=C[C@H]%10SSC[C@H]([C@@H]5O)[C@]5%11C%12=C(C=C[C@@H]5CC5(CCCC5)C%115CCCC5)C(=CC4=C%126)CC4=CC5=C%10[C@@H]9[C@]69CC%10(CCCC%10C=C6[C@H]5C[C@H]4O)[C@@H]4C[C@H]9[C@]8(C5=CC(O)=C(O)C=C54)[C@@H](C7C#C[C@@H]2CC2=CC=CC=C2)[C@H]3O)=C(CO)C=C1O |
C21H26N6O4S | S=C(NC1CCCCC1)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2N1N=NN=C1C1=CC=C2OCOC2=C1 |
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