MonarchInit/C3PO huggingface dataset:
Compound: 1,2-dihexadecanoyl-sn-glycero-3-phospho-D-myo-inositol
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC
Compound: crispolide
SMILES: [H][C@@]12C\C=C3/C[C@@](C)(CC[C@H]3OO)[C@H](O)[C@@]1([H])OC(=O)C2=C
Compound: ethylpyrazine
SMILES: CCc1cnccn1
Compound: 1-hexadecanoyl-2-[(9Z)-octadec-9-enoyl]-sn-glycero-3-phospho-(1'-sn-glycerol)
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: helicin
SMILES: [H]C(=O)c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: (+)-cis-isohumulone
SMILES: CC(C)CC(=O)C1=C(O)[C@@](O)([C@@H](CC=C(C)C)C1=O)C(=O)CC=C(C)C
Compound: (-)-noscapine
SMILES: C1N([C@@](C2=C(C1)C=C3OCOC3=C2OC)([H])[C@@]4(C=5C=CC(=C(C5C(O4)=O)OC)OC)[H])C
Compound: 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
Compound: tatridin B
SMILES: [H][C@]12CC(=C)[C@H](O)CC\C(C)=C\[C@@H](O)[C@]1([H])C(=C)C(=O)O2
Compound: 1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)
SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)OC[C@@H](O)CO
Compound: 1-octadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: midodrine(1+)
SMILES: COc1ccc(OC)c(c1)C(O)CNC(=O)C[NH3+]
Compound: methyl anthranilate
SMILES: COC(=O)c1ccccc1N
Compound: cucurbitane
SMILES: [H][C@@]12CCCC(C)(C)C1CC[C@]1([H])[C@@]2(C)CC[C@]2(C)[C@]([H])(CC[C@@]12C)[C@H](C)CCCC(C)C
Compound: 1,2-dihexadecanoyl-sn-glycerol-3-phosphate
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCC
Compound: 5alpha-cucurbitane
SMILES: [H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@]4([H])[C@@]([H])(CCCC4(C)C)[C@]3(C)CC[C@]12C)[C@H](C)CCCC(C)C
Compound: deglymidodrine
SMILES: COc1ccc(OC)c(c1)C(O)CN
Compound: 5beta-cucurbitane
SMILES: [H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@@]4([H])[C@@]([H])(CCCC4(C)C)[C@]3(C)CC[C@]12C)[C@H](C)CCCC(C)C
Compound: gibberellin A1 methyl ester
SMILES: [H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(=O)OC)[C@]1([H])[C@@]3(C)[C@@H](O)CC[C@@]21OC3=O
Compound: gibberellin A4(1-)
SMILES: [H][C@]12CC[C@]3([H])[C@](CC1=C)(C2)[C@@H](C([O-])=O)[C@]1([H])[C@@]2(C)[C@@H](O)CC[C@@]31OC2=O
Compound: gibberellin A4 methyl ester
SMILES: [H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(=O)OC)[C@]1([H])[C@@]3(C)[C@@H](O)CC[C@@]21OC3=O
Compound: gibberellin A3 methyl ester
SMILES: [H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(=O)OC)[C@]1([H])[C@@]3(C)[C@@H](O)C=C[C@@]21OC3=O
Compound: 1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phosphate
SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(O)(O)=O
Compound: gibberellin A9(1-)
SMILES: [H][C@@]12C[C@]3(CC1=C)[C@@H](C([O-])=O)[C@]1([H])[C@@]4(C)CCC[C@@]1(OC4=O)[C@]3([H])CC2
Compound: gibberellin A9 methyl ester
SMILES: [H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(=O)OC)[C@]1([H])[C@@]3(C)CCC[C@@]21OC3=O
Compound: gibberellin A20 methyl ester
SMILES: [H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(=O)OC)[C@]1([H])[C@@]3(C)CCC[C@@]21OC3=O
Compound: gibberellin A34(1-)
SMILES: [H][C@]12CC[C@]3([H])[C@](CC1=C)(C2)[C@@H](C([O-])=O)[C@]1([H])[C@@]2(C)[C@@H](O)[C@@H](O)C[C@@]31OC2=O
Compound: 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphate
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
Compound: gibberellin A34 methyl ester
SMILES: [H][C@]12CC[C@]3([H])[C@](CC1=C)(C2)[C@@H](C(=O)OC)[C@]1([H])[C@@]2(C)[C@@H](O)[C@@H](O)C[C@@]31OC2=O
Compound: 4-(methylamino)antipyrine
SMILES: CNc1c(C)n(C)n(-c2ccccc2)c1=O
Compound: 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphate
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: 1-hexadecanoyl-2-tetradecanoyl-sn-glycero-3-phosphate
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCCCCCCCCC
Compound: fradafiban
SMILES: [H][C@@]1(COc2ccc(cc2)-c2ccc(cc2)C(N)=N)C[C@@H](CC(O)=O)C(=O)N1
Compound: N-hexacosanoylisoglobotriaosyl ceramide
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: Leu-Gln-Pro
SMILES: CC(C)C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(O)=O
Compound: archaeosine
SMILES: NC(=N)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12
Compound: canagliflozin hydrate
SMILES: O.[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(C)c(Cc2ccc(s2)-c2ccc(F)cc2)c1.[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(C)c(Cc2ccc(s2)-c2ccc(F)cc2)c1
Compound: canagliflozin
SMILES: [C@@H]1([C@@H]([C@H]([C@@](O[C@@H]1CO)(C2=CC=C(C(=C2)CC=3SC(=CC3)C4=CC=C(C=C4)F)C)[H])O)O)O
Compound: ospemifene
SMILES: OCCOc1ccc(cc1)C(\c1ccccc1)=C(\CCCl)c1ccccc1
Compound: 2-methylaminoethylphosphonic acid
SMILES: CNCCP(O)(O)=O
Compound: sodium 2-amino-5-[(1-methoxy-2-methylindolizin-3-yl)carbonyl]benzoate
SMILES: [Na+].COc1c(C)c(C(=O)c2ccc(N)c(c2)C([O-])=O)n2ccccc12
Compound: (2S)-versicolorone(1-)
SMILES: CC(=O)CC[C@H](CO)c1c([O-])cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O
Compound: DPCPX
SMILES: CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C1CCCC1
Compound: CGS-21680
SMILES: CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(O)=O)cc3)nc12
Compound: N-ethyl-5'-carboxamidoadenosine
SMILES: CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Compound: 3-iodo-4-aminobenzyl-5'-N-methylcarboxamidoadenosine
SMILES: CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccc(N)c(I)c3)ncnc12
Compound: 3-iodobenzyl-5'-N-methylcarboxamidoadenosine
SMILES: CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)ncnc12
Compound: 2-methoxyidazoxan
SMILES: COC1(COc2ccccc2O1)C1=NCCN1
Compound: CGP 12177
SMILES: CC(C)(C)NCC(O)COc1cccc2[nH]c(=O)[nH]c12
Compound: ICI 118551
SMILES: CC(C)N[C@@H](C)[C@@H](O)COc1ccc(C)c2CCCc12
Compound: N-nitroso-1,3-thiazolidine
SMILES: O=NN1CCSC1
Compound: PK-11195
SMILES: CCC(C)N(C)C(=O)c1cc2ccccc2c(n1)-c1ccccc1Cl
Compound: Asp-Gly-Pro
SMILES: N[C@@H](CC(O)=O)C(=O)NCC(=O)N1CCC[C@H]1C(O)=O
Compound: Ala-Leu-Thr-Pro
SMILES: CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(O)=O
Compound: Asp-Phe-Val-Tyr
SMILES: CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Compound: NPC-567
SMILES: N[C@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Compound: WIN 55212-2
SMILES: Cc1c(C(=O)c2cccc3ccccc23)c2cccc3OC[C@@H](CN4CCOCC4)n1c23
Compound: SCH 23390
SMILES: CN1CCc2cc(Cl)c(O)cc2C(C1)c1ccccc1
Compound: (+)-butaclamol
SMILES: [H][C@]12C[C@](O)(CCN1C[C@]1([H])c3ccccc3CCc3cccc2c13)C(C)(C)C
Compound: cobalt(II)-factor III(8-)
SMILES: CC1=C2[N+]3=C(C=C4N5C(=CC6=[N+]7C(=Cc8c(CCC([O-])=O)c(CC([O-])=O)c1n8[Co--]357)C(CCC([O-])=O)=C6CC([O-])=O)[C@@H](CCC([O-])=O)[C@]4(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O
Compound: tirucallane
SMILES: [H][C@]1(CC[C@]2(C)[C@]3([H])CC[C@@]4([H])C(C)(C)CCC[C@]4(C)[C@@]3([H])CC[C@@]12C)[C@@H](C)CCCC(C)C
Compound: (dT)5
SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(O)=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O
Compound: aminopotentidine
SMILES: Nc1ccc(cc1)C(=O)NCCN\C(NCCCOc1cccc(CN2CCCCC2)c1)=N\C#N
Compound: (dT)10
SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(O)=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O
Compound: (dT)15
SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(O)=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O
Compound: (dT)20
SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(O)=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O
Compound: 2-amino-5-[(1-methoxy-2-methylindolizin-3-yl)carbonyl]benzoic acid
SMILES: COc1c(C)c(C(=O)c2ccc(N)c(c2)C(O)=O)n2ccccc12
Compound: 2-amino-5-[(1-methoxy-2-methylindolizin-3-yl)carbonyl]benzoate
SMILES: COc1c(C)c(C(=O)c2ccc(N)c(c2)C([O-])=O)n2ccccc12
Compound: Ala-Ala-Ala
SMILES: C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(O)=O
Compound: Ala-Ala-Asp-Asp
SMILES: C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(O)=O
Compound: Ala-Ala-Asp
SMILES: C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(O)=O
Compound: Ala-Ala-Gly
SMILES: C[C@H](N)C(=O)N[C@@H](C)C(=O)NCC(O)=O
Compound: Ala-Ala-Ser
SMILES: C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(O)=O
Compound: Ala-Ala-Pro
SMILES: C[C@H](N)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O
Compound: Ala-Ala-Pro-Pro
SMILES: C[C@H](N)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(O)=O
Compound: Ala-Asn-Asn-Pro
SMILES: C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(O)=O
Compound: Ala-Asn-Asp-Pro
SMILES: C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(O)=O
Compound: Ala-Asn
SMILES: C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(O)=O
Compound: Ala-Asn-Gln-Ser
SMILES: C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(O)=O
Compound: (R)-alpha-methylhistamine
SMILES: C[C@@H](N)Cc1c[nH]cn1
Compound: AF-DX 384
SMILES: CCCN(CCC)C[C@H]1CCCCN1CCNC(=O)N1c2ccccc2C(=O)Nc2cccnc12
Compound: methoctramine
SMILES: COc1ccccc1CNCCCCCCNCCCCCCCCNCCCCCCNCc1ccccc1OC
Compound: 4-DAMP methiodide
SMILES: [I-].C[N+]1(C)CCC(CC1)OC(=O)C(c1ccccc1)c1ccccc1
Compound: Ala-Asp-Gly
SMILES: C[C@H](N)C(=O)N[C@@H](CC(O)=O)C(=O)NCC(O)=O
Compound: Ala-Asp-Pro
SMILES: C[C@H](N)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(O)=O
Compound: trans-anol
SMILES: C\C=C\c1ccc(O)cc1
Compound: Ala-Asp-Ser
SMILES: C[C@H](N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(O)=O
Compound: Ala-Cys-Gly
SMILES: C[C@H](N)C(=O)N[C@@H](CS)C(=O)NCC(O)=O
Compound: trans-coumaryl acetate
SMILES: CC(=O)OC\C=C\c1ccc(O)cc1
Compound: Ala-Gln-Pro
SMILES: C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(O)=O
Compound: Ala-Gly-His
SMILES: C[C@H](N)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O
Compound: Ala-Gly-Pro
SMILES: C[C@H](N)C(=O)NCC(=O)N1CCC[C@H]1C(O)=O
Compound: Ala-Gly-Ser
SMILES: C[C@H](N)C(=O)NCC(=O)N[C@@H](CO)C(O)=O
Compound: Ala-Gly-Tyr
SMILES: C[C@H](N)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Compound: Ala-Leu-Ala-Pro
SMILES: CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O
Compound: Ala-Leu-Asp-Asp
SMILES: CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(O)=O
Compound: DPDPE
SMILES: CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(O)=O
Compound: U69593
SMILES: CN([C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1)C(=O)Cc1ccccc1
Compound: U50488
SMILES: CN([C@@H]1CCCC[C@H]1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1
Compound: N-Pyruvoyl-5-methoxy-3-hydroxyanthranilate
SMILES: COc1cc(O)c(NC(=O)C(C)=O)c(c1)C(O)=O
Compound: Ala-Leu-Asp-Gly
SMILES: CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(O)=O)C(=O)NCC(O)=O
Compound: Ala-Leu-Leu-Asp
SMILES: CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(O)=O
Compound: 8-OH-DPAT
SMILES: CCCN(CCC)C1CCc2cccc(O)c2C1
Compound: Ala-Leu-Leu-His
SMILES: CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O
Compound: Ala-Leu-Leu-Ser
SMILES: CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(O)=O
Compound: Ala-Leu-Leu-Thr
SMILES: CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(O)=O
Compound: iodocyanopindolol
SMILES: CC(C)(C)NCC(O)COc1cccc2[nH]c(C#N)c(I)c12
Compound: Ala-Leu-Thr-Gln
SMILES: CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(O)=O
Compound: cobalt(II)-factor III
SMILES: CC1=C2[N+]3=C(C=C4N5C(=CC6=[N+]7C(=Cc8c(CCC(O)=O)c(CC(O)=O)c1n8[Co--]357)C(CCC(O)=O)=C6CC(O)=O)[C@@H](CCC(O)=O)[C@]4(C)CC(O)=O)[C@@H](CCC(O)=O)[C@]2(C)CC(O)=O
Compound: Ala-Leu-Val-Ser
SMILES: CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(O)=O
Compound: Ala-Met-Ser-Arg
SMILES: CSCC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Compound: Ala-Phe-Thr-Ser
SMILES: C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(O)=O
Compound: mesulergine
SMILES: C1=C2C3=C(C=CC=C3[C@@]4([C@@](C2)(N(C[C@H](C4)NS(N(C)C)(=O)=O)C)[H])[H])N1C
Compound: Ala-Phe-Trp-Asn
SMILES: C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(O)=O
Compound: GR 113808
SMILES: Cn1cc(C(=O)OCC2CCN(CCNS(C)(=O)=O)CC2)c2ccccc12
Compound: Ala-Thr-Ala-Pro
SMILES: C[C@@H](O)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O
Compound: Ala-Trp-Asn-Asp
SMILES: C[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(O)=O
Compound: Ala-Val-Asp-His
SMILES: CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O
Compound: Ala-Val-Asp-Pro
SMILES: CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(O)=O
Compound: Ala-Val-Asp-Ser
SMILES: CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(O)=O
Compound: caldariellaquinone
SMILES: CSC1=C(CCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)C)C(=O)c2sccc2C1=O
Compound: caldariellaquinol
SMILES: CSc1c(CCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)C)c(O)c2sccc2c1O
Compound: O-ureido-L-serine zwitterion
SMILES: NC(=O)NOC[C@H]([NH3+])C([O-])=O
Compound: promegestone
SMILES: [H][C@@]12CCC3=CC(=O)CCC3=C1CC[C@@]1(C)[C@@]2([H])CC[C@]1(C)C(=O)CC
Compound: Ala-Val-Asp-Tyr
SMILES: CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Compound: Ala-Val-Pro-Pro
SMILES: CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(O)=O
Compound: Ala-Pro
SMILES: C[C@H](N)C(=O)N1CCC[C@H]1C(O)=O
Compound: Ala-Ser
SMILES: C[C@H](N)C(=O)N[C@@H](CO)C(O)=O
Compound: Ala-Tyr
SMILES: C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Compound: Arg-Asn-Gln-Arg
SMILES: N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Compound: Arg-Asn-Gly-Ser
SMILES: N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(O)=O
Compound: Arg-Lys-Cys-Gly
SMILES: NCCCC[C@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CS)C(=O)NCC(O)=O
Compound: Arg-Phe-Phe-Cys
SMILES: N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CS)C(O)=O
Compound: Arg-Thr-Cys-Cys
SMILES: C[C@@H](O)[C@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(O)=O
Compound: Arg-Trp-Ser-Tyr
SMILES: N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Compound: Asn-Asn
SMILES: N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(O)=O
Compound: Asn-Asn-Pro-Ser
SMILES: N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(O)=O
Compound: Asn-Leu-Asp-Asp
SMILES: CC(C)C[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(O)=O
Compound: Asn-Leu-Leu-Ser
SMILES: CC(C)C[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(O)=O
Compound: N-Succinyl-2-amino-6-oxopimelate
SMILES: OC(=O)CCC(=O)NC(CCCC(=O)C(O)=O)C(O)=O
Compound: nisoxetine
SMILES: CNCCC(Oc1ccccc1OC)c1ccccc1
Compound: Asn-Leu-Phe-Asp
SMILES: CC(C)C[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(O)=O)C(O)=O
Compound: Asn-Met-Trp-Asn
SMILES: CSCC[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(O)=O
Compound: Asn-Trp-Asp-Ser
SMILES: N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(O)=O
Compound: Asn-Trp-Cys-His
SMILES: N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O
Compound: Asn-Asp
SMILES: N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(O)=O
Compound: fingolimod phosphate
SMILES: CCCCCCCCc1ccc(CCC(N)(CO)COP(O)(O)=O)cc1
Compound: Asn-Gln
SMILES: N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(O)=O
Compound: Asn-Gly
SMILES: N[C@@H](CC(N)=O)C(=O)NCC(O)=O
Compound: Asn-His
SMILES: N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O
Compound: Asn-Pro
SMILES: N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(O)=O
Compound: Asn-Ser
SMILES: N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(O)=O
Compound: Asn-Tyr
SMILES: N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Compound: Asp-Leu-Asp-Gln
SMILES: CC(C)C[C@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(O)=O
Compound: Asp-Leu-Leu-Gln
SMILES: CC(C)C[C@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(O)=O
Compound: Asp-Leu-Leu-Ser
SMILES: CC(C)C[C@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(O)=O
Compound: Asp-Leu-Phe-Val
SMILES: CC(C)C[C@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(O)=O
Compound: beta-D-galactosyl-N-(dodecanoyl)sphingosine
SMILES: CCCCCCCCCCCCC\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)CCCCCCCCCCC
Compound: Asp-Leu-Thr-Asp
SMILES: CC(C)C[C@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(O)=O
Compound: Asp-Leu-Thr-Ser
SMILES: CC(C)C[C@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(O)=O
Compound: Asp-Leu-Val-Ser
SMILES: CC(C)C[C@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(O)=O
Compound: Asp-Met-Thr-Pro
SMILES: CSCC[C@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(O)=O
Compound: Asp-Phe-Asp-Gln
SMILES: N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(O)=O
Compound: Asp-Phe-Val-Val
SMILES: CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(O)=O
Compound: Asp-Pro-Ser-Ser
SMILES: N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(O)=O
Compound: Asp-Trp-Trp-Val
SMILES: CC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CC(O)=O)C(O)=O
Compound: Asp-Val-Gly-Pro
SMILES: CC(C)[C@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)NCC(=O)N1CCC[C@H]1C(O)=O
Compound: Asp-Val-Pro-Pro
SMILES: CC(C)[C@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(O)=O
Compound: Asp-Val-Val-Val
SMILES: CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(C)C)C(O)=O
Compound: Asp-Arg
SMILES: N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Compound: Asp-Asp
SMILES: N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(O)=O
Compound: Asp-Gln-Arg
SMILES: N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Compound: Asp-Gln-Ser
SMILES: N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(O)=O
Compound: Asp-Gly
SMILES: N[C@@H](CC(O)=O)C(=O)NCC(O)=O
Compound: Asp-His
SMILES: N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O
Compound: methoctramine tetrahydrochloride
SMILES: Cl.Cl.Cl.Cl.COc1ccccc1CNCCCCCCNCCCCCCCCNCCCCCCNCc1ccccc1OC
Compound: methoctramine(4+)
SMILES: COc1ccccc1C[NH2+]CCCCCC[NH2+]CCCCCCCC[NH2+]CCCCCC[NH2+]Cc1ccccc1OC
Compound: Asp-Ser
SMILES: N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(O)=O
Compound: Asp-Tyr
SMILES: N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Compound: Cys-Cys-His-His
SMILES: N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O
Compound: Cys-Met-Met-Met
SMILES: CSCC[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CS)C(O)=O
Compound: NS-398
SMILES: CS(=O)(=O)Nc1ccc(cc1OC1CCCCC1)[N+]([O-])=O
Compound: Cys-Met-Thr-Tyr
SMILES: CSCC[C@H](NC(=O)[C@@H](N)CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Compound: Cys-Phe-Phe-Gly
SMILES: N[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(O)=O
Compound: Cys-Pro
SMILES: N[C@@H](CS)C(=O)N1CCC[C@H]1C(O)=O
Compound: Cys-Ser
SMILES: N[C@@H](CS)C(=O)N[C@@H](CO)C(O)=O
Compound: Gln-Leu-Leu-Pro
SMILES: CC(C)C[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(O)=O
Compound: Gln-Phe-Trp-Tyr
SMILES: N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Compound: Glu-Asp-Gln-Gln
SMILES: N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(O)=O
Compound: 1-alpha-D-glucuronosyl-N-[(2R)-2-hydroxytridecanoyl]sphinganine
SMILES: CCCCCCCCCCCCCCC[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)CCCCCCCCCCC
Compound: 4-DAMP(1+)
SMILES: C[N+]1(C)CCC(CC1)OC(=O)C(c1ccccc1)c1ccccc1
Compound: masoprocol
SMILES: C[C@@H](Cc1ccc(O)c(O)c1)[C@H](C)Cc1ccc(O)c(O)c1
Compound: 4-diphenylacetoxy-N-methylpiperidine
SMILES: CN1CCC(CC1)OC(=O)C(c1ccccc1)c1ccccc1
Compound: 2-trimethylaminoethylphosphonic acid
SMILES: C[N+](C)(C)CCP(O)(O)=O
Compound: 3-alpha-D-glucuronosyl-2-palmitoyl-1-stearoyl-sn-glycerol
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)OC(=O)CCCCCCCCCCCCCCC
Compound: kynuramine
SMILES: NCCC(=O)c1ccccc1N
Compound: 3-alpha-D-glucuronosyl-2-palmitoyl-1-[(10R)-10-methyloctadecanoyl]-sn-glycerol
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)COC(=O)CCCCCCCC[C@H](C)CCCCCCCC
Compound: acetyl-beta-methylthiocholine
SMILES: CC(C[N+](C)(C)C)SC(C)=O
Compound: 3-alpha-D-glucuronosyl-2-[(10R)-10-methyloctadecanoyl]-1-palmitoyl-sn-glycerol
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)OC(=O)CCCCCCCC[C@H](C)CCCCCCCC
Compound: D-xylo-phytosphingosine
SMILES: CCCCCCCCCCCCCC[C@@H](O)[C@H](O)[C@@H](N)CO
Compound: 1-O-(alpha-D-galactopyranosyl)-N-hexacosanoyl-D-xylo-phytosphingosine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)CCCCCCCCCCCCCC
Compound: asukamycin
SMILES: OC1=C(NC(=O)\C=C\C=C\C=C\[C@]2(O)C=C(NC(=O)\C=C\C=C\C=C\C3CCCCC3)C(=O)[C@H]3O[C@@H]23)C(=O)CC1
Compound: grixazone A(1-)
SMILES: [H]C(=O)c1ccc2oc3cc(=O)c(N)c(SC[C@H](NC(C)=O)C([O-])=O)c3nc2c1
Compound: grixazone B(2-)
SMILES: CC(=O)N[C@@H](CSc1c(N)c(=O)cc2oc3ccc(cc3nc12)C([O-])=O)C([O-])=O
Compound: Glu-Glu-Gln-Trp
SMILES: N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Compound: Glu-Leu-Phe-Ala
SMILES: CC(C)C[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(O)=O
Compound: Glu-Lys-Trp-Ala
SMILES: C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCC(O)=O)C(O)=O
Compound: Glu-Phe-Gln-Gln
SMILES: N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(O)=O
Compound: Glu-Thr-Thr-Tyr
SMILES: C[C@@H](O)[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Compound: Glu-Ala-Trp
SMILES: C[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Compound: Glu-Asp-Ile
SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)CCC(O)=O)C(O)=O
Compound: Glu-Glu-Ile
SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CCC(O)=O)C(O)=O
Compound: Glu-Glu-Glu
SMILES: C(=O)([C@@H](N)CCC(=O)O)N[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)O)CCC(=O)O
Compound: Glu-Glu-Gly
SMILES: N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(O)=O
Compound: Glu-Cys-Cys
SMILES: N[C@@H](CCC(O)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(O)=O
Compound: Glu-Gly-Trp
SMILES: N[C@@H](CCC(O)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Compound: Glu-Ile-Phe
SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Compound: Glu-Ile-Ser
SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](CO)C(O)=O
Compound: Glu-Ile-Val
SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](C(C)C)C(O)=O
Compound: 3-hydroxy-3-(4-hydroxyphenyl)propionyl-CoA(4-)
SMILES: CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)c1ccc(O)cc1
Compound: Glu-Phe-Val
SMILES: CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCC(O)=O)C(O)=O
Compound: Glu-Val-Val
SMILES: CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)C(O)=O
Compound: Glu-Asp
SMILES: N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(O)=O
Compound: (9Z)-octadecen-1-ol
SMILES: CCCCCCCC\C=C/CCCCCCCCO
Compound: Glu-Gly
SMILES: N[C@@H](CCC(O)=O)C(=O)NCC(O)=O
Compound: Glu-Leu
SMILES: CC(C)C[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(O)=O
Compound: Glu-Met
SMILES: CSCC[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(O)=O
Compound: Glu-Pro
SMILES: N[C@@H](CCC(O)=O)C(=O)N1CCC[C@H]1C(O)=O
Compound: Glu-Ser
SMILES: N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(O)=O
Compound: N(4)-acetyl-L-2,4-diaminobutyric acid
SMILES: [C@H](N)(CCNC(=O)C)C(=O)O
Compound: Glu-Thr
SMILES: C[C@@H](O)[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(O)=O
Compound: hex-5-ynoic acid
SMILES: OC(=O)CCCC#C
Compound: Glu-Trp
SMILES: N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Compound: Glu-Tyr
SMILES: N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Compound: Gly-Leu
SMILES: CC(C)C[C@H](NC(=O)CN)C(O)=O
Compound: Gly-His
SMILES: NCC(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O
Compound: Gly-Ser
SMILES: NCC(=O)N[C@@H](CO)C(O)=O
Compound: Gly-Tyr
SMILES: NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Compound: Ile-Leu-Trp-Trp
SMILES: CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Compound: Ile-Leu-Val-Tyr
SMILES: CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Compound: N-tert-Butyloxycarbonyl-deacetyl-leupeptin
SMILES: CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(N)=N)C=O
Compound: Ile-His
SMILES: CC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O
Compound: Glu-Lys
SMILES: NCCCC[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(O)=O
Compound: Leu-Ser-Ser-Tyr
SMILES: CC(C)C[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Compound: Leu-Ser
SMILES: CC(C)C[C@H](N)C(=O)N[C@@H](CO)C(O)=O
Compound: Leu-Ala-Asp
SMILES: CC(C)C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(O)=O
Compound: Leu-Ala-Ser
SMILES: CC(C)C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(O)=O
Compound: Leu-Ala-Gly
SMILES: CC(C)C[C@H](N)C(=O)N[C@@H](C)C(=O)NCC(O)=O
Compound: Leu-Ala
SMILES: CC(C)C[C@H](N)C(=O)N[C@@H](C)C(O)=O
Compound: Leu-Arg
SMILES: CC(C)C[C@H](N)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Compound: Leu-Asn
SMILES: CC(C)C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(O)=O
Compound: Leu-Asn-His
SMILES: CC(C)C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O
Compound: Leu-Leu
SMILES: CC(C)C[C@H](N)C(=O)N[C@@H](CC(C)C)C(O)=O
Compound: N(6)-(dimethylallyl)adenosine 5'-triphosphate(4-)
SMILES: CC(C)=CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O
Compound: N(6)-(dimethylallyl)adenosine 5'-diphosphate(3-)
SMILES: CC(C)=CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O
Compound: (9Z,12Z)-octadecadien-1-ol
SMILES: CCCCC\C=C/C\C=C/CCCCCCCCO
Compound: O-ureido-L-serine
SMILES: N[C@@H](CONC(N)=O)C(O)=O
Compound: acetyl-beta-methylthiocholine iodide
SMILES: [I-].CC(C[N+](C)(C)C)SC(C)=O
Compound: grixazone A
SMILES: [H]C(=O)c1ccc2oc3cc(=O)c(N)c(SC[C@H](NC(C)=O)C(O)=O)c3nc2c1
Compound: grixazone B
SMILES: CC(=O)N[C@@H](CSc1c(N)c(=O)cc2oc3ccc(cc3nc12)C(O)=O)C(O)=O
Compound: 3-hydroxy-3-(4-hydroxyphenyl)propionyl-CoA
SMILES: CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)c1ccc(O)cc1
Compound: 2-thio-N(6)-(Delta(2)-isopentenyl)adenosine
SMILES: CC(C)=CCNc1nc(S)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Compound: 7-(3-amino-3-carboxypropyl)wyosine 5'-monophosphate
SMILES: Cc1nc2n(C)c3n(cnc3c(=O)n2c1CC[C@H](N)C(O)=O)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
Compound: 1-O-{6-deoxy-6-[N'-(1-naphthyl)ureido]-alpha-D-galactopyranosyl}-N-hexacosanoylphytosphingosine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CNC(=O)Nc2cccc3ccccc23)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
Compound: 7-(3-amino-3-carboxypropyl)wyosine 5'-monophosphate zwitterion
SMILES: Cc1nc2n(C)c3n(cnc3c(=O)n2c1CC[C@H]([NH3+])C([O-])=O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Compound: 4-demethyl-7-(3-amino-3-carboxypropyl)wyosine 5'-monophosphate
SMILES: Cc1nc2[nH]c3n(cnc3c(=O)n2c1CC[C@H](N)C(O)=O)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
Compound: 4-demethyl-7-(3-amino-3-carboxypropyl)wyosine 5'-monophosphate zwitterion
SMILES: Cc1nc2[nH]c3n(cnc3c(=O)n2c1CC[C@H]([NH3+])C([O-])=O)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
Compound: 1-O-(6-deoxy-6-benzamido-alpha-D-galactopyranosyl)-N-hexacosanoylphytosphingosine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CNC(=O)c2ccccc2)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
Compound: Leu-Asp-Gln
SMILES: CC(C)C[C@H](N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(O)=O
Compound: Leu-Asp-Gly
SMILES: CC(C)C[C@H](N)C(=O)N[C@@H](CC(O)=O)C(=O)NCC(O)=O
Compound: Leu-Asp-Ser
SMILES: CC(C)C[C@H](N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(O)=O
Compound: Leu-Asp-Tyr
SMILES: CC(C)C[C@H](N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Compound: Leu-Leu-Ala
SMILES: CC(C)C[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(O)=O
Compound: Leu-Leu-Asn
SMILES: CC(C)C[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(O)=O
Compound: Leu-Leu-Asp
SMILES: CC(C)C[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(O)=O
Compound: Leu-Leu-Gly
SMILES: CC(C)C[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)NCC(O)=O
Compound: Leu-Leu-Ser
SMILES: CC(C)C[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(O)=O
Compound: Leu-Phe-Asn
SMILES: CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(O)=O
Compound: Leu-Phe-Asp
SMILES: CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(O)=O)C(O)=O
Compound: Leu-Thr-Ala
SMILES: CC(C)C[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(O)=O
Compound: Leu-Thr-Asp
SMILES: CC(C)C[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(O)=O
Compound: Leu-Thr-Gln
SMILES: CC(C)C[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(O)=O
Compound: Leu-Thr-Ser
SMILES: CC(C)C[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(O)=O
Compound: Leu-Val-Asp
SMILES: CC(C)C[C@H](N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(O)=O
Compound: Leu-Val-Gly
SMILES: CC(C)C[C@H](N)C(=O)N[C@@H](C(C)C)C(=O)NCC(O)=O
Compound: Leu-Val-Ser
SMILES: CC(C)C[C@H](N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(O)=O
Compound: Leu-Val
SMILES: CC(C)C[C@H](N)C(=O)N[C@@H](C(C)C)C(O)=O
Compound: Leu-Pro
SMILES: CC(C)C[C@H](N)C(=O)N1CCC[C@H]1C(O)=O
Compound: Leu-Pro-Tyr
SMILES: CC(C)C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Compound: Leu-Cys
SMILES: CC(C)C[C@H](N)C(=O)N[C@@H](CS)C(O)=O
Compound: Leu-Lys
SMILES: CC(C)C[C@H](N)C(=O)N[C@@H](CCCCN)C(O)=O
Compound: Leu-Met
SMILES: CSCC[C@H](NC(=O)[C@@H](N)CC(C)C)C(O)=O
Compound: Leu-Phe
SMILES: CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Compound: Leu-Thr
SMILES: CC(C)C[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(O)=O
Compound: Leu-Trp
SMILES: CC(C)C[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Compound: Leu-Tyr
SMILES: CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Compound: Lys-Met-Met-Met
SMILES: CSCC[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CCCCN)C(O)=O
Compound: Lys-Thr-Pro-Pro
SMILES: C[C@@H](O)[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(O)=O
Compound: Lys-Thr-Trp-Tyr
SMILES: C[C@@H](O)[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Compound: Lys-Asp-Tyr
SMILES: NCCCC[C@H](N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Compound: Lys-Gln
SMILES: NCCCC[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(O)=O
Compound: Lys-Asp
SMILES: NCCCC[C@H](N)C(=O)N[C@@H](CC(O)=O)C(O)=O
Compound: Lys-Gly
SMILES: NCCCC[C@H](N)C(=O)NCC(O)=O
Compound: Lys-Phe
SMILES: NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Compound: Lys-Thr
SMILES: C[C@@H](O)[C@H](NC(=O)[C@@H](N)CCCCN)C(O)=O
Compound: Lys-Val
SMILES: CC(C)[C@H](NC(=O)[C@@H](N)CCCCN)C(O)=O
Compound: Lys-Tyr
SMILES: NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Compound: Met-Ala-Asp
SMILES: CSCC[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(O)=O
Compound: Met-Ala
SMILES: CSCC[C@H](N)C(=O)N[C@@H](C)C(O)=O
Compound: Met-Gly
SMILES: CSCC[C@H](N)C(=O)NCC(O)=O
Compound: Met-Pro
SMILES: CSCC[C@H](N)C(=O)N1CCC[C@H]1C(O)=O
Compound: Met-Ser
SMILES: CSCC[C@H](N)C(=O)N[C@@H](CO)C(O)=O
Compound: Met-Thr
SMILES: CSCC[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(O)=O
Compound: Met-Tyr
SMILES: CSCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Compound: Met-Val
SMILES: CSCC[C@H](N)C(=O)N[C@@H](C(C)C)C(O)=O
Compound: Phe-Ala-Pro
SMILES: C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N1CCC[C@H]1C(O)=O
Compound: 3-methylthioaspartate(1-)
SMILES: CSC([C@H]([NH3+])C([O-])=O)C([O-])=O
Compound: 3-methylthioaspartic acid
SMILES: CSC([C@H](N)C(O)=O)C(O)=O
Compound: beta-hydroxywybutosine 5'-monophosphate
SMILES: COC(=O)N[C@@H](C(O)Cc1c(C)nc2n(C)c3n(cnc3c(=O)n12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C(=O)OC
Compound: 7-(2-hydroxy-3-amino-3-carboxypropyl)wyosine 5'-monophosphate
SMILES: Cc1nc2n(C)c3n(cnc3c(=O)n2c1CC(O)[C@H](N)C(O)=O)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
Compound: 7-(2-hydroxy-3-amino-3-carboxypropyl)wyosine 5'-monophosphate zwitterion
SMILES: Cc1nc2n(C)c3n(cnc3c(=O)n2c1CC(O)[C@H]([NH3+])C([O-])=O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Compound: Phe-Ala-Asp
SMILES: C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CC(O)=O)C(O)=O
Compound: Phe-Ala-Gly
SMILES: C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC(O)=O
Compound: Phe-Asp-Cys
SMILES: N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CS)C(O)=O
Compound: Phe-Ala
SMILES: C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(O)=O
Compound: Phe-Asp
SMILES: N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(O)=O)C(O)=O
Compound: Phe-Arg
SMILES: N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Compound: Phe-Asn
SMILES: N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(O)=O
Compound: Phe-His
SMILES: N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O
Compound: Phe-Gly
SMILES: N[C@@H](Cc1ccccc1)C(=O)NCC(O)=O
Compound: Phe-Thr
SMILES: C[C@@H](O)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(O)=O
Compound: Phe-Tyr
SMILES: N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Compound: Phe-Val
SMILES: CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(O)=O
Compound: Phe-Val-Asp
SMILES: CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CC(O)=O)C(O)=O
Compound: Phe-Trp-Ala
SMILES: C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1ccccc1)C(O)=O
Compound: Phe-Trp-Trp
SMILES: N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Compound: Phe-Phe-Asp
SMILES: N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(O)=O)C(O)=O
Compound: Phe-Pro-Pro
SMILES: N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(O)=O
Compound: Pro-Arg
SMILES: NC(=N)NCCC[C@H](NC(=O)[C@@H]1CCCN1)C(O)=O
Compound: Pro-Pro
SMILES: OC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1
Compound: Pro-Pro-Pro
SMILES: OC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1
Compound: Pro-Ser
SMILES: OC[C@H](NC(=O)[C@@H]1CCCN1)C(O)=O
Compound: Pro-Val-Gly-Pro
SMILES: CC(C)[C@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(=O)N1CCC[C@H]1C(O)=O
Compound: Pro-Trp-Val-Gly
SMILES: CC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1)C(=O)NCC(O)=O
Compound: Ser-His
SMILES: N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(O)=O
Compound: Ser-Tyr
SMILES: N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Compound: Ser-Ser
SMILES: N[C@@H](CO)C(=O)N[C@@H](CO)C(O)=O
Compound: Thr-Ala-Ala
SMILES: C[C@@H](O)[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(O)=O
Compound: Thr-Ala-Asp
SMILES: C[C@@H](O)[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(O)=O
Compound: Thr-Ala-His
SMILES: C[C@@H](O)[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O
Compound: Thr-Ala-Ser
SMILES: C[C@@H](O)[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(O)=O
Compound: Thr-Asp-Gly
SMILES: C[C@@H](O)[C@H](N)C(=O)N[C@@H](CC(O)=O)C(=O)NCC(O)=O
Compound: Thr-Thr-Asp
SMILES: C[C@@H](O)[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(O)=O
Compound: Thr-Trp-Asp
SMILES: C[C@@H](O)[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(O)=O
Compound: Thr-Pro-Tyr
SMILES: C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Compound: Thr-Pro
SMILES: C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(O)=O
Compound: Thr-His
SMILES: C[C@@H](O)[C@H](N)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O
Compound: Thr-Ser
SMILES: C[C@@H](O)[C@H](N)C(=O)N[C@@H](CO)C(O)=O
Compound: Thr-Thr
SMILES: C[C@@H](O)[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(O)=O
Compound: Thr-Trp
SMILES: C[C@@H](O)[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Compound: Thr-Tyr
SMILES: C[C@@H](O)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Compound: 5'-(N(6)-L-lysine)-L-tyrosylquinone
SMILES: N[C@@H](CCCCNC1=CC(=O)C(=O)C=C1C[C@H](N)C(O)=O)C(O)=O
Compound: cysteine tryptophylquinone
SMILES: N[C@@H](CSC1=CC(=O)C(=O)c2[nH]cc(C[C@H](N)C(O)=O)c12)C(O)=O
Compound: Trp-Ala-Asp
SMILES: C[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(O)=O
Compound: cyclic ADP-beta-D-ribose(2-)
SMILES: O[C@H]1[C@@H](O)[C@H]2O[C@@H]1COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3n2cnc3c1=N
Compound: (S)-alpha-hydroxyglutarate-gamma-lactone
SMILES: [O-]C(=O)[C@@H]1CCC(=O)O1
Compound: carbamoyl adenylate(1-)
SMILES: NC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Compound: 6''-O-carbamoylkanamycin A(4+)
SMILES: NC(=O)OC[C@H]1O[C@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H]([NH3+])[C@@H]1O
Compound: 3-deoxychenodeoxycholic acid
SMILES: [H][C@@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O
Compound: (S)-alpha-hydroxyglutaric acid-gamma-lactone
SMILES: OC(=O)[C@@H]1CCC(=O)O1
Compound: tobramycin(5+)
SMILES: [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H]([NH3+])C[C@@H]1O
Compound: nebramycin 5'(5+)
SMILES: NC(=O)OC[C@H]1O[C@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H](C[NH3+])[C@@H](O)C[C@H]3[NH3+])[C@@H]2O)[C@H](O)[C@@H]([NH3+])[C@@H]1O
Compound: carbamoyl adenylate
SMILES: NC(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Compound: L-xylo-hex-2-ulono-1,4-lactone
SMILES: [H][C@@]1(OC(=O)C(=O)[C@H]1O)[C@@H](O)CO
Compound: L-threonylcarbamoyladenylate(2-)
SMILES: C[C@@H](O)[C@H](NC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C([O-])=O
Compound: 6''-O-carbamoylkanamycin A
SMILES: NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](COC(N)=O)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: N(2)-acetylglutamine
SMILES: CC(=O)NC(CCC(N)=O)C(O)=O
Compound: nebramycin 5'
SMILES: NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](COC(N)=O)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O
Compound: L-threonylcarbamoyladenylate
SMILES: C[C@@H](O)[C@H](NC(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O
Compound: Ac-Asp-Glu
SMILES: CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Compound: methyl isobutyrate
SMILES: COC(=O)C(C)C
Compound: Trp-Ala-Gly
SMILES: C[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)NCC(O)=O
Compound: Trp-Asp-Ser
SMILES: N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(O)=O
Compound: Trp-Ser
SMILES: N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(O)=O
Compound: Tyr-His
SMILES: N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(O)=O
Compound: Val-Pro-Pro
SMILES: CC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(O)=O
Compound: Val-Asn-Pro
SMILES: CC(C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(O)=O
Compound: Val-Asn
SMILES: CC(C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(O)=O
Compound: Val-Gly
SMILES: CC(C)[C@H](N)C(=O)NCC(O)=O
Compound: Val-His
SMILES: CC(C)[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(O)=O
Compound: Val-Pro
SMILES: CC(C)[C@H](N)C(=O)N1CCC[C@H]1C(O)=O
Compound: Val-Tyr
SMILES: CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Compound: Val-Val
SMILES: CC(C)[C@H](N)C(=O)N[C@@H](C(C)C)C(O)=O
Compound: gamma-Glu-Glu
SMILES: N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O
Compound: bromosuccinate
SMILES: [O-]C(=O)CC(Br)C([O-])=O
Compound: gamma-Glu-Gln
SMILES: N[C@@H](CCC(=O)N[C@@H](CCC(N)=O)C(O)=O)C(O)=O
Compound: (9S)-erythromycyclamine
SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)[C@H](N)[C@H](C)[C@@H](O)[C@]1(C)O
Compound: (S)-2-hydroxybutyrate
SMILES: CC[C@H](O)C([O-])=O
Compound: Trp-Ala
SMILES: C[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(O)=O
Compound: Val-Arg
SMILES: CC(C)[C@H](N)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Compound: bromosuccinic acid
SMILES: OC(=O)CC(Br)C(O)=O
Compound: undecanedioic acid
SMILES: OC(=O)CCCCCCCCCC(O)=O
Compound: dipivefrin(1+)
SMILES: C[NH2+]CC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1
Compound: (2E,4E,8E,10E)-dodecatetraenedioic acid
SMILES: OC(=O)\C=C\C=C\CC\C=C\C=C\C(O)=O
Compound: diazomethane
SMILES: C=[N+]=[N-]
Compound: tridecanedioic acid
SMILES: OC(=O)CCCCCCCCCCCC(O)=O
Compound: (3E,5E)-tridecadienoic acid
SMILES: CCCCCCC\C=C\C=C\CC(O)=O
Compound: 5,8-tetradecadienal
SMILES: [H]C(=O)CCCC([H])=CCC=C([H])CCCCC
Compound: hexadecanedioic acid
SMILES: OC(=O)CCCCCCCCCCCCCCC(O)=O
Compound: N-oleoylglycine
SMILES: C(\CCCCCCCC(=O)NCC(O)=O)=C\CCCCCCCC
Compound: N-gondoylethanolamine
SMILES: CCCCCCCC\C=C/CCCCCCCCCC(=O)NCCO
Compound: GW 501516
SMILES: Cc1cc(SCc2sc(nc2C)-c2ccc(cc2)C(F)(F)F)ccc1OCC(O)=O
Compound: gadoterate meglumine
SMILES: CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.OC(=O)C[N+]12CC[N+]3(CC[N+]4(CC[N+](CC1)(CC([O-])=O)[Gd-]234)CC([O-])=O)CC([O-])=O
Compound: icosanedioic acid
SMILES: C(=O)(O)CCCCCCCCCCCCCCCCCCC(=O)O
Compound: (11Z,14Z)-icosadienoic acid
SMILES: CCCCC\C=C/C\C=C/CCCCCCCCCC(O)=O
Compound: gadoteric acid
SMILES: OC(=O)C[N+]12CC[N+]3(CC[N+]4(CC[N+](CC1)(CC([O-])=O)[Gd-]234)CC([O-])=O)CC([O-])=O
Compound: N-(11Z,14Z)-eicosadienoylethanolamine
SMILES: CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)NCCO
Compound: gadoterate
SMILES: [O-]C(=O)C[N+]12CC[N+]3(CC[N+]4(CC[N+](CC1)(CC([O-])=O)[Gd-]234)CC([O-])=O)CC([O-])=O
Compound: 22-tricosenoic acid
SMILES: OC(=O)CCCCCCCCCCCCCCCCCCCCC=C
Compound: 2-nonene-4,6,8-triynal
SMILES: [H]C(=O)C([H])=CC#CC#CC#C
Compound: (2R)-aminoheptanoic acid
SMILES: CCCCC[C@@H](N)C(O)=O
Compound: 3-aminooctanoic acid
SMILES: CCCCCC(N)CC(O)=O
Compound: 9-aminononanoic acid
SMILES: NCCCCCCCCC(O)=O
Compound: prostaglandin F2alpha dimethylamine
SMILES: CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCCN(C)C
Compound: 4,7-dioxooctanoic acid
SMILES: CC(=O)CCC(=O)CCC(O)=O
Compound: depdecin
SMILES: OC[C@@H](O)[C@@H]1O[C@H]1\C=C\[C@@H]1O[C@H]1[C@H](O)C=C
Compound: (13Z)-8-hydroxyoctadecene-9,11-diynoic acid
SMILES: CCCC\C=C/C#CC#CC(O)CCCCCCC(O)=O
Compound: 2-hydroxyheptanoic acid
SMILES: CCCCCC(O)C(O)=O
Compound: 2-hydroxynonanoic acid
SMILES: CCCCCCCC(O)C(O)=O
Compound: 1,2-dimethylhydrazine
SMILES: CNNC
Compound: methyl 8-[3,5-epidioxy-2-(3-hydroperoxy-1-pentenyl)-cyclopentyl]-octanoate
SMILES: [H]C(=CCCCCCCCCC(=O)OC)C1C2CC(OO2)C1C([H])=CC(CC)OO
Compound: Ala-Gly
SMILES: C[C@H](N)C(=O)NCC(O)=O
Compound: methyl (5S,6R,7R,14Z)-5,6,7,12-tetrakis(acetyloxy)-10-chloro-9-oxoprosta-10,14-dien-1-oate
SMILES: CCCCC\C=C/C[C@@]1(OC(C)=O)C=C(Cl)C(=O)[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](CCCC(=O)OC)OC(C)=O
Compound: 1,2-dimethylhydrazine dihydrochloride
SMILES: Cl.Cl.CNNC
Compound: 1,2-dimethylhydrazine(2+)
SMILES: C[NH2+][NH2+]C
Compound: Ala-Thr
SMILES: C[C@@H](O)[C@H](NC(=O)[C@H](C)N)C(O)=O
Compound: 2-[3-carboxylato-3-(dimethylammonio)propyl]-L-histidine dizwitterion
SMILES: C[NH+](C)C(CCc1ncc(C[C@H]([NH3+])C([O-])=O)[nH]1)C([O-])=O
Compound: 2-[3-carboxy-3-(dimethylamino)propyl]-L-histidine
SMILES: CN(C)C(CCc1ncc(C[C@H](N)C(O)=O)[nH]1)C(O)=O
Compound: 2-[3-carboxylato-3-(trimethylammonio)propyl]-L-histidine
SMILES: C[N+](C)(C)C(CCc1ncc(C[C@H](N)C(O)=O)[nH]1)C([O-])=O
Compound: 5-aminomethyl-2-thiouridine residue
SMILES: CC[C@H]1O[C@H]([C@H](O)[C@@H]1OC)n1cc(CN)c(=O)[nH]c1=S
Compound: 5-aminomethyl-2-thiouridine
SMILES: NCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=S)[nH]c1=O
Compound: 5-aminomethyl-2-thiouridine(1+)
SMILES: [NH3+]Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=S)[nH]c1=O
Compound: Ala-Leu
SMILES: CC(C)C[C@H](NC(=O)[C@H](C)N)C(O)=O
Compound: Ala-His
SMILES: C[C@H](N)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O
Compound: 17-phenyl-trinor-prostaglandin F2alpha
SMILES: O[C@@H](CCc1ccccc1)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O
Compound: 7,4'-dihydroxy-8,3'-dimethoxyflavanone
SMILES: COc1cc(ccc1O)C1CC(=O)c2ccc(O)c(OC)c2O1
Compound: N-acetyl-D-mannosaminouronic acid
SMILES: CC(=O)N[C@@H]1C(O)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O
Compound: eriosemaone C
SMILES: CC(C)=CCc1c2OC(C)(C)C=Cc2cc2C(=O)C[C@H](Oc12)c1c(O)c(O)cc(c1O)-c1ccc(O)cc1O
Compound: Gly-Pro zwitterion
SMILES: [NH3+]CC(=O)N1CCC[C@H]1C([O-])=O
Compound: furano[2'',3'':6,7]aurone
SMILES: O=C1c2ccc3occc3c2O\C1=C/c1ccccc1
Compound: praecanson A
SMILES: CO\C(=C/C(=O)c1ccccc1)c1c(OC)cc2OC(C)(C)C=Cc2c1OC
Compound: 4-acetamido-4,6-dideoxy-D-galactose
SMILES: C[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1NC(C)=O
Compound: Gly-Glu(1-)
SMILES: [NH3+]CC(=O)N[C@@H](CCC([O-])=O)C([O-])=O
Compound: Ala-Gly zwitterion
SMILES: C[C@H]([NH3+])C(=O)NCC([O-])=O
Compound: prunin 6''-O-gallate
SMILES: O[C@@H]1[C@@H](COC(=O)c2cc(O)c(O)c(O)c2)O[C@@H](Oc2cc(O)c3C(=O)C[C@H](Oc3c2)c2ccc(O)cc2)[C@H](O)[C@H]1O
Compound: Ala-Gln
SMILES: C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(O)=O
Compound: GW 501516 sulfoxide
SMILES: Cc1cc(ccc1OCC(O)=O)S(=O)Cc1sc(nc1C)-c1ccc(cc1)C(F)(F)F
Compound: GW 501516 sulfone
SMILES: Cc1cc(ccc1OCC(O)=O)S(=O)(=O)Cc1sc(nc1C)-c1ccc(cc1)C(F)(F)F
Compound: 1-arachidonoyl-sn-glycerol 3-phosphate
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@@H](O)COP(O)(O)=O
Compound: 1-tetradecanoyl-2-(11Z-octadecenoyl)-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/CCCCCC
Compound: lysophosphatidylcholine 14:1(9Z)/0:0
SMILES: CCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C
Compound: Gly-Glu
SMILES: NCC(=O)N[C@@H](CCC(O)=O)C(O)=O
Compound: 1-nitrocyclohexene
SMILES: [O-][N+](=O)C1=CCCCC1
Compound: Ala-Asp
SMILES: C[C@H](N)C(=O)N[C@@H](CC(O)=O)C(O)=O
Compound: Gly-Asp
SMILES: NCC(=O)N[C@@H](CC(O)=O)C(O)=O
Compound: Ala-Ile
SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](C)N)C(O)=O
Compound: Ala-Met
SMILES: CSCC[C@H](NC(=O)[C@H](C)N)C(O)=O
Compound: Ala-Phe
SMILES: C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Compound: Ala-Trp
SMILES: C[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Compound: Ala-Val
SMILES: CC(C)[C@H](NC(=O)[C@H](C)N)C(O)=O
Compound: Arg-Ala
SMILES: C[C@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(O)=O
Compound: Arg-Arg
SMILES: N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Compound: Arg-Asp
SMILES: N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(O)=O)C(O)=O
Compound: Arg-Gln
SMILES: N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(O)=O
Compound: Arg-Ile
SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(O)=O
Compound: Arg-Leu
SMILES: CC(C)C[C@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(O)=O
Compound: Arg-Lys
SMILES: NCCCC[C@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(O)=O
Compound: Arg-Met
SMILES: CSCC[C@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(O)=O
Compound: Arg-Phe
SMILES: N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Compound: Arg-Ser
SMILES: N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(O)=O
Compound: Arg-Trp
SMILES: N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Compound: Arg-Tyr
SMILES: N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Compound: Arg-Val
SMILES: CC(C)[C@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(O)=O
Compound: Asn-Glu
SMILES: N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O