formula stringlengths 2 25 | smiles stringlengths 4 483 |
|---|---|
C32H36O8 | C=C(C(=O)OC)C1=CC2=C(C[C@@](C)(C(=O)OC)C3=CC4=C(C)[C@H]5C[C@H]5[C@]4(C)[C@@H](O)C3=O)[C@H]3C[C@H]3[C@]2(C)[C@@H](O)C1=O |
C47H74N10O12 | CCCCCC(=O)N[C@H](CC(=O)OC)C(=O)N[C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]2CC[C@@H](OC)N(C2=O)[C@@H](C(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 |
C63H104O6 | CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC |
C42H61N15O17 | NC(N)=NCCC[C@@H](NC(=O)C1=CC=CC(O)=C1O)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCN(O)C(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)[C@@H](CCCN=C(N)N)NC(=O)C1=CC=CC(O)=C1O)C(=O)O |
C20H23N5O5S2 | COC1=CC2=C(C=C1OC)C(=O)N(CC(=O)N[C@@H](CCSC)C(=O)NC1=NC=CS1)C=N2 |
C25H34N2O4 | COC1=C2OCOC2=CC2=C1[C@@H](CC(/C=C/[C@H]1C(C)=CCCC1(C)C)=N/O)N(C)CC2 |
C9H5BrO2 | O=CC1=CC2=CC(Br)=CC=C2O1 |
C27H40O4 | CC(C)=CCC[C@@](C)(O)[C@H](O)CC/C(C)=C/CC/C(C)=C/CC1=CC(=O)C=C(C)C1=O |
C15H20O3 | C=C1C(=O)O[C@H]2C[C@]3(C)CCC=C(C)[C@@]3(O)C[C@@H]12 |
C23H24O8 | CC(O)C(O)/C=C/C=C/C1=CC(O)=C2C(=O)O[C@]3(C)C(=O)C4=C(C[C@@H](CO)OC4)C1=C23 |
C19H32O | C[C@@]12CCC[C@H]1[C@H]1CC[C@H]3C[C@@H](O)CC[C@]3(C)[C@@H]1CC2 |
C24H34O9 | CC(=O)OC[C@@]1(O)CC[C@@H]2OC[C@]13[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(C[C@H](O)C1=CC(=O)OC1)[C@@H]23 |
C24H42O18 | C[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O[C@@H]1CC[C@H](O[C@H]2O[C@@H](CO)[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@H](O)[C@@H]1O |
C21H22O5 | COC1=CC=C([C@H]2COC3=CC(O)=CC=C3C2=O)C(CC=C(C)C)=C1O |
C21H22O10 | C[C@@H]1O[C@H](OC2=CC(O)=C3C(=O)C[C@@H](C4=CC=C(O)C(O)=C4)OC3=C2)[C@H](O)[C@H](O)[C@H]1O |
C55H106O6 | CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCC(C)C |
C9H10O2 | C=CCC1=CC=C(O)C(O)=C1 |
C29H30N4O2 | O=C(OC[C@@H]1CCCN2CCCC[C@@H]12)C1=NN2C(C3=CC=CC=C3)=CC(C3=CC=CC=C3)=NC2=C1 |
C19H30O3 | C[C@@]12CCC[C@H]1[C@@H]1CC(=O)[C@@]3(O)C[C@@H](O)CC[C@]3(C)[C@H]1CC2 |
C42H40N4O9 | C/C=C(/CO)C(=O)O[C@@H]1CC2=C3O[C@@]1(C)[C@@H](CC1=CC=C(N)N=C1)CC#C[C@H](C1=CC=CC(O)=C1)[C@H](C1=CC=NC(N)=C1)C3=C1OC(CO)=CC(=O)C1=C2O |
C24H24O12 | O=C(O)CC(=O)OC[C@H]1O[C@H](OC2=CC=C3C(=O)[C@@H](C4=CC=C(O)C=C4)COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O |
C21H26O7 | CCC/C=C/C(=O)O[C@@H]1C(C)(C)C[C@H]2[C@]1(O)C=C(C=O)[C@]13C[C@]21C(=O)O[C@@H]3O |
C29H46N2O2 | CN[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]2C[C@@H](OC(=O)CC=C(C)C)[C@]24CN(C)[C@H](C)[C@H]2CC[C@@H]34)C1 |
C10H22O2 | CCCCCCO[C@H](C)OCC |
C42H64O15 | COC(=O)/C=C1/C[C@H]2C[C@]3(O)O[C@H](C[C@@H](O)CC(=O)O[C@@H]([C@@H](C)O)C[C@@H]4C/C(=C\C(=O)OC)C[C@@](O)(O4)C(C)(C)/C=C/[C@@H](C1)O2)C[C@H](OC(=O)C(C)(C)C)C3(C)C |
C15H24O6 | C=C1CO[C@]2(O)C[C@H](C)[C@H]3C[C@H](O)[C@@](C)(O)[C@@H](O)[C@@H]3[C@]12O |
C22H46 | CCCCCCCCCCCCCCCCCCC(C)(C)C |
C26H28N2O7 | CCOC(=O)C1=C(C)N(C2=CC=C(OC)C=C2)C(C)=C(C(=O)OCC)C1C1=CC=CC([N+](=O)[O-])=C1 |
C48H92O6 | CCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCC |
C23H33NO6 | C[C@]12CC[C@H](O[N+](=O)[O-])C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O |
C14H16O6 | CC1=C(O)C(CC[C@H](C)C(=O)O)=C(O)C2=C1COC2=O |
C54H86N4O12 | C[C@]1(CO)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C6CCCCC6)[C@H](C[C@H]6[C@H]([C@H](CCCN)C7=CNC=N7)NC(=O)[C@@H]6CCO)[C@@H](O)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@H]5CC[C@]43C)[C@@H]2C1 |
C24H27NO6S | CCCC[C@H](NS(=O)(=O)C1=CC=C(C)C=C1)C(=O)OC1=CC(C)=CC2=C1C(C)=CC(=O)O2 |
C17H34O3 | CC/C=C/CCCCCCCCC[C@@H](O)C[C@@H](O)CO |
C28H24O6 | CCOC(=O)[C@H](OC1=CC=C2C(=O)C(=CC=CC3=CC=CC=C3OC)OC2=C1)C1=CC=CC=C1 |
C20H17BrO5 | CCOC(=O)[C@@H](C)OC1=CC=C2C(=O)C(C3=CC=C(Br)C=C3)=COC2=C1 |
C35H56O13 | CO[C@@H]1[C@H](O)[C@@H](C)O[C@@H](OC[C@H]2/C=C/C=C/C(=O)[C@@](C)(O)C[C@H](C)[C@H](OC3O[C@H](C)C[C@H](OC)[C@H]3O)[C@@H](C)/C=C/C(=O)O[C@@H]2C)[C@@H]1OC |
C25H27ClO5 | C/C=C/C(=O)[C@@H]1C(=O)O[C@]2(C)C(=O)C(Cl)=C3C=C(/C=C/C(C)=C/[C@H](C)CC)OC=C3[C@H]12 |
C17H23NO | C[C@H](O)C/C=C/C=C/CCC/C=C/C1=CC=CN=C1 |
C15H24O4 | CC1=CC(=O)[C@H]2C(C)(C)C[C@@H](O)C[C@@]2(C)[C@@]1(O)CO |
C21H27N3O2 | CN1C=CN=C1CN1C[C@@H](COCC2CC2)[C@@H]2COC3=CC=CC=C3[C@@H]21 |
C54H79N3O11 | CCC[C@@H]1CC[C@@H]2[C@H]3O[C@]4(C=C[C@@H]3C1)[C@H]2[C@@H](O)CCC[C@]4(O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=C(NC[C@H](C)O)C(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]45C[C@H](C4=CC=C(N)N=C4CCCO)C=C[C@]35[C@@H](O)C[C@]12C |
C48H76O20 | COC(=O)[C@@]1(C)CC[C@]2(C(=O)O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[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 |
C32H55NO25 | CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@@H](O[C@H]3[C@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H](O)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O |
C24H24N4O5S | CSCC[C@H](NC(=O)[C@H](CC1=CNC2=CC=CC=C12)N1C(O)=NC2=CC=CC=C2C1=O)C(=O)O |
C24H34O2 | C[C@]12CC[C@H]3[C@@H](CCC4CCCC[C@@]43C)[C@H]1CC[C@@H]2C1=COC(=O)C=C1 |
C27H30O5 | CC(C)C1=CC2=CC=C3[C@](C)(COC(=O)C4=CC=C(O)C=C4)CCC[C@@]3(C)C2=C(O)C1=O |
C5H9N | CN1CC=CC1 |
C24H34N4O2 | C1=CC=C(CCCN[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3N2C=C(CC3CCCCC3)N=N2)C=C1 |
C31H54O12 | CCCCCCCCCC(CCCCCCCCCC(=O)O)O[C@H]1O[C@@H](COC(C)=O)[C@H](O)[C@@H](OC(=O)CC(=O)O)[C@H]1O |
2C16H18N2O5S.C16H20N2.K | C1=CC=C(CNCCNCC2=CC=CC=C2)C=C1.CC1(C)S[C@@H]2[C@H](NC(=O)COC3=CC=CC=C3)C(=O)N2[C@H]1C(=O)O.CC1(C)S[C@@H]2[C@H](NC(=O)COC3=CC=CC=C3)C(=O)N2[C@H]1C(=O)[O-].[K+] |
C23H23N7O3 | NC1=NC2=C(NC(OC3=CC=C4C=C3OC3=CC=C(C=C3)C[C@H]3CN[C@H](CN3)C4)=N2)C(=O)N1 |
C19H38N2O2 | CC(C)CC[C@@H](CC(=O)NCCN(C)C)[C@H]1CCOC(C)(C)C1 |
C21H37N5O14 | NC1=NC(=O)N([C@@H]2O[C@H]([C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](N)[C@H]3O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)[C@H](N)[C@@H](O)[C@H]2O)C=C1 |
C22H22N2O4 | COC1=CC=C2C(CN3C[C@H]4C[C@@H](C3)C3=CC=CC(=O)N3C4)=CC(=O)OC2=C1 |
C19H18O | CC1=CC=CC([C@@H](C2=CC=CC=C2)C2=CC=C(C)O2)=C1 |
C19H14O5 | CC1=CC(O)=C2C3=C(C(=O)C4=C(O)C=CC=C4C3=O)[C@H](O)CC2=C1 |
C27H42O14 | C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OC[C@@H]1[C@@H](C)[C@H](O)C[C@H]1C(CO)CO |
C13H18N2O6 | CC1=CC(N[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)=C([N+](=O)[O-])C=C1C |
C44H61NO10 | CCNCC1=C[C@@]2(C)CC[C@@H]1[C@]1(O[C@H]3C[C@@]4(O)C5=CC(=O)[C@@H]6[C@@H](C7=CC(O)=CC(O)=C7)[C@]7(O)CC[C@@]5(CC[C@]4(C)[C@H]3[C@]1(O)CCO)[C@@]6(C)C[C@@H]7O)[C@@H](O)[C@H]2C |
C26H25N3O3S | O=C(CN1CCN(CC2=CC=C3OCOC3=C2)CC1)N1C2=CC=CC=C2SC2=CC=CC=C21 |
C25H39NO | C/C=C1/C(=O)C[C@@]2(C)[C@@H]3CCC4C(C)(C)[C@@H](NC)CC[C@@]45C[C@@]35CC[C@]12C |
C28H42O4 | COC1=CC(C)=C(O)C(C/C=C(\C)CC(=O)/C=C(\C)CCC[C@@H](C)[C@H](O)CC=C(C)C)=C1 |
C54H63N3O8S2 | CCC1=CC=C2C=CC=CC2=C1CC1=C(OC)C(O)=CC=C1C[C@H](CC1=CNC=C1)[C@H](O)CC(=O)[C@@]1(C2=CC(O)=CC(CNC)=C2)CC[C@H]2SSC[C@](C)(O)CNCOC3=C2C(=CC=C3O)C1 |
C34H26O22 | O=C(OC[C@H]1O[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H]2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)O[C@H]2[C@@H]1O)C1=CC(O)=C(O)C(O)=C1 |
C22H22O4 | COC1=CC=C(C2=COC3=C(CC=C(C)C)C(OC)=CC=C3C2=O)C=C1 |
C28H26O18 | CO[C@@H]1O[C@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H](O)[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1 |
C22H26O9 | COC1=CC(C(=O)[C@@H]2CO[C@H](C3=CC(OC)=C(O)C(OC)=C3)[C@H]2CO)=CC(OC)=C1O |
C19H14O8 | COC1=CC2=C(C=C1C1=COC3=CC4=C(OCO4)C(OC)=C3C1=O)OCO2 |
C57H72O7 | C[C@H](CCCC1=CC=CC=C1)C[C@@H]1C#C[C@H]2CC[C@@H](CC3=CC=CC=C3)C[C@]23CC#C[C@@]2(C)C[C@@H](OC3=O)[C@@H]3[C@@]([C@@H](O)CC[C@@]3(C)C3CCCCC3)([C@H]1O)[C@@]2(O)CCC1=CC(=O)OC1 |
C25H29NO3 | CCCC1=CC(=O)OC2=C(C)C3=C(C=C12)CN(C1=C(C)C=CC=C1C(C)C)CO3 |
C21H32O4 | CO[C@@]12CC[C@H](O)[C@@](C)(CC[C@@H]3C(C=O)=C[C@@H](C=C(C)C)[C@H](O)[C@H]31)C2 |
C49H94O6 | CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCC |
C52H82O24 | C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(C(=O)O)[C@@H]6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O |
C19H28O4 | CO[C@@H]1C=C(C)[C@H](C=CC=CC(=O)O)[C@@H]2[C@@H]1C[C@@H](CO)C[C@H]2C |
C26H30N4O6 | CCC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=CC=C1)N1C(=O)NC2=CC=CC=C2C1=O)C(=O)O |
C86H136O49 | C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@H]3O)[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O[C@@H]8OC[C@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@@](C)(C=O)[C@@... |
C21H24N2O3 | COC1=CC2=C(C=C1OC)N1C(=O)C[C@]34C=CCN5CC[C@@H]2[C@]1(CC3)[C@@H]54 |
C18H16N2O4 | CC1=CC(=O)OC2=CC(OCC(=O)NCC3=CC=NC=C3)=CC=C12 |
C21H42O2 | CCCCCCCCCCCCCCCC(=O)OCCCCC |
C57H96O6 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCC |
C24H34N4O3 | CN(C(=O)C[C@@H]1CN(CC2=CC=CN=C2)[C@@H]2CO[C@@H](CC(=O)N(C)C3CC3)[C@H]12)C1CC1 |
C16H23N3O3 | C[C@H](NC(=O)OC(C)(C)C)[C@@H](C#N)N(O)CC1=CC=CC=C1 |
C46H94NO7P | CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C |
C17H23ClO4 | C#C/C=C\CC(Cl)[C@H]1C[C@@H](OC(C)=O)[C@H](O)/C=C\[C@@H](CC)O1 |
C40H69N7O16 | CCCCCCCCCCCCC(C)(O)C1CC(=O)N[C@@H](CO)C(=O)N[C@H](C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](CO)C(=O)N[C@H]([C@@H](C)O)C(=O)O1 |
C21H34N4O3 | CC(C)C1=NC=C([C@@H]2[C@H](O)[C@@H](C(=O)N3CCCC3)C[C@H]2NC2CCOCC2)N1 |
C31H39NO5 | COCC(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](C3=CC=C(N(C)C)C=C3)C[C@@]21C |
C85H146O17P2 | CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC |
C6H5N3O | OC1=C2C=CC=CN2N=N1 |
C30H26O10 | OC1=CC=C([C@H]2C3=C4O[C@H](C5=CC=C(O)C(O)=C5)[C@@H](O)CC4=CC=C3O[C@H](C3=CC=C(O)C(O)=C3)[C@H]2O)C(O)=C1 |
C26H32O5 | CC(C)=CCC/C(C)=C/C[C@]12O[C@@]1(CC=C(C)C)C(=O)C1=C(C=C(O)C(C)=C1O)C2=O |
C30H40O3 | C#C[C@@H](O)/C=C/CCCCCCC#C/C=C/[C@@H](O)CC#CCCCCCC/C=C/[C@H](O)C#C |
C22H32O4 | C=C/C(C)=C/C[C@@H]1C(C(=O)O)=C[C@H](OC(C)=O)[C@@H]2C(C)(C)CCC[C@@]12C |
C8H17NO3 | C[C@@H]1C[C@@H](N(C)C)[C@@H](O)[C@H](O)O1 |
C27H36O6 | CCCCCCCC1=CC2=C(OC1=O)C1=C(CCCCCCC)C(O)=C(OC)C=C1OC2=O |
C20H28O3 | CC(C)C1=CC2=C(C=C1O)[C@]13CCC[C@](C)(CO[C@H]1O)[C@@H]3CC2 |
C35H58O10 | CC1(C)CC[C@@]2(O)[C@H](C1)C1=CC[C@@H]3[C@@]4(C)C[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@](C)(CO)[C@H]4CC[C@@]3(C)[C@]1(C)C[C@@H]2O |
C24H26O5 | CCOC(=O)CCC1=C(C)C2=CC=C(OCC3=CC=C(C)C=C3)C(C)=C2OC1=O |
C15H22O5 | C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C[C@@H](O)O[C@H](O)[C@@]3(C)C[C@H]12 |
Subsets and Splits
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