MonarchInit/C3PO huggingface dataset:
Compound: Asn-Val
SMILES: CC(C)[C@H](NC(=O)[C@@H](N)CC(N)=O)C(O)=O
Compound: Asp-Ala
SMILES: C[C@H](NC(=O)[C@@H](N)CC(O)=O)C(O)=O
Compound: Asp-Gln
SMILES: N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(O)=O
Compound: Asp-Glu
SMILES: N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Compound: Asp-Lys
SMILES: NCCCC[C@H](NC(=O)[C@@H](N)CC(O)=O)C(O)=O
Compound: N3-Methyladenine
SMILES: CN1C=NC(N)c2nc[nH]c12
Compound: Asp-Phe
SMILES: N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Compound: Asp-Trp
SMILES: N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Compound: Asp-Val
SMILES: CC(C)[C@H](NC(=O)[C@@H](N)CC(O)=O)C(O)=O
Compound: beta-Ala-Ala
SMILES: C[C@H](NC(=O)CCN)C(O)=O
Compound: beta-Ala-Gly
SMILES: NCCC(=O)NCC(O)=O
Compound: beta-Ala-Phe
SMILES: NCCC(=O)N[C@@H](Cc1ccccc1)C(O)=O
Compound: D-Ala-Gly
SMILES: C[C@@H](N)C(=O)NCC(O)=O
Compound: D-Ala-Gly-Gly
SMILES: C[C@@H](N)C(=O)NCC(=O)NCC(O)=O
Compound: D-Ala-Leu
SMILES: CC(C)C[C@H](NC(=O)[C@@H](C)N)C(O)=O
Compound: D-Leu-D-Leu
SMILES: CC(C)C[C@@H](N)C(=O)N[C@H](CC(C)C)C(O)=O
Compound: D-Leu-Gly
SMILES: CC(C)C[C@@H](N)C(=O)NCC(O)=O
Compound: D-Leu-Tyr
SMILES: CC(C)C[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Compound: D-gamma-Glu-Gly
SMILES: N[C@H](CCC(=O)NCC(O)=O)C(O)=O
Compound: gamma-Glu-Gly
SMILES: N[C@@H](CCC(=O)NCC(O)=O)C(O)=O
Compound: Gln-Gln
SMILES: N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(O)=O
Compound: Gln-Glu
SMILES: N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Compound: Gln-Gly
SMILES: N[C@@H](CCC(N)=O)C(=O)NCC(O)=O
Compound: Glu-Ala
SMILES: C[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(O)=O
Compound: 1-(1Z-hexadecenyl)-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCC\C=C/OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C
Compound: 1-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphocholine
SMILES: O(C(=O)CCCCCCC/C=C\CCCCCC)C[C@H](COP(OCC[N+](C)(C)C)(=O)[O-])O
Compound: (7Z,10Z,13Z,16Z)-3-oxodocosatetraenoyl-CoA(4-)
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
Compound: 1-(10Z-heptadecenoyl)-sn-glycero-3-phosphocholine
SMILES: CCCCCC\C=C/CCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C
Compound: Gly-Ala
SMILES: C[C@H](NC(=O)CN)C(O)=O
Compound: (7Z,10Z,13Z,16Z)-docosatetraenoyl-CoA(4-)
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
Compound: (9Z,12Z,15Z,18Z)-3-oxotetracosatetraenoyl-CoA(4-)
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
Compound: 1-stearoyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C
Compound: 1,2-dihexadecyl-sn-glycero-3-phosphoethanolamine
SMILES: [H][C@@](COCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OCCCCCCCCCCCCCCCC
Compound: 4-acetamidobutanal
SMILES: [H]C(=O)CCCNC(C)=O
Compound: Gly-Arg
SMILES: NCC(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Compound: (5Z,8Z,11Z,14Z,17Z)-icosapentaenoyl-CoA(4-)
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N
Compound: (7Z,10Z,13Z,16Z,19Z)-3-oxodocosapentaenoyl-CoA(4-)
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
Compound: N-{alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc}-DHPE
SMILES: [H][C@@](COCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCNC1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO[C@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO[C@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)OCCCCCCCCCCCCCCCC
Compound: 1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-sn-glycero-3- phosphocholine
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: N-{beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc}-DHPE
SMILES: [H][C@@](COCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCNC1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)OCCCCCCCCCCCCCCCC
Compound: 1-(11Z-octadecenoyl)-2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycero-3-phosphocholine
SMILES: CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
Compound: (7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl-CoA(4-)
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
Compound: (9Z,12Z,15Z,18Z,21Z)-3-oxotetracosapentaenoyl-CoA(4-)
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
Compound: N-{beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc}-DHPE
SMILES: [H][C@@](COCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCNC1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)OCCCCCCCCCCCCCCCC
Compound: 1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine
SMILES: [C@@H](COC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(COP(OCC[N+](C)(C)C)(=O)[O-])O
Compound: (9Z,12Z,15Z,18Z)-3-oxotetracosatetraenoyl-CoA
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
Compound: 1-hexadecanoyl-2-(13Z-docosenoyl)-sn-glycero-3-phosphoethanolamine
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC
Compound: (9Z,12Z,15Z,18Z,21Z)-3-oxotetracosapentaenoyl-CoA
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
Compound: astechrome
SMILES: COC1=C(Cc2c[nH]c3c(CC=C(C)C)cccc23)N2O[Fe-3]34(ON5C(Cc6c[nH]c7c(CC=C(C)C)cccc67)=C(OC)N=C(C)C5=[O+]3)(ON3C(Cc5c[nH]c6c(CC=C(C)C)cccc56)=C(OC)N=C(C)C3=[O+]4)[O+]=C2C(C)=N1
Compound: hexadehydroastechrome
SMILES: COC1=C(Cc2c[nH]c3c(cccc23)\C=C\C(C)=C)N2O[Fe-3]34(ON5C(Cc6c[nH]c7c(cccc67)\C=C\C(C)=C)=C(OC)N=C(C)C5=[O+]3)(ON3C(Cc5c[nH]c6c(cccc56)\C=C\C(C)=C)=C(OC)N=C(C)C3=[O+]4)[O+]=C2C(C)=N1
Compound: 1,2-dihexanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)
SMILES: CCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)CO)OC(=O)CCCCC
Compound: (+)-vulgraon B
SMILES: [H][C@]12C3C(=C)C=C(C)C1[C@]3(C)CCCC2(C)C
Compound: 1-deoxytetradecasphinganine
SMILES: CCCCCCCCCCC[C@@H](O)[C@H](C)N
Compound: UDP-alpha-D-apiose(2-)
SMILES: OC[C@@]1(O)CO[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1O
Compound: N-(octadecanoyl)-tetradecasphing-4-enine-1-phosphoethanolamine
SMILES: CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)OCCN)[C@H](O)\C=C\CCCCCCCCC
Compound: UDP-alpha-D-apiose
SMILES: OC[C@@]1(O)CO[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1O
Compound: (7Z,10Z,13Z,16Z,19Z)-3-oxodocosapentaenoyl-CoA
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
Compound: Gly-Asn
SMILES: NCC(=O)N[C@@H](CC(N)=O)C(O)=O
Compound: sphinga-4E,14Z-dienine
SMILES: CCC\C=C/CCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO
Compound: Gly-Cys
SMILES: NCC(=O)N[C@@H](CS)C(O)=O
Compound: Gly-D-Ala
SMILES: C[C@@H](NC(=O)CN)C(O)=O
Compound: 1-deoxysphinga-6Z,9Z,12Z,15Z-tetraenine
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/CC[C@@H](O)[C@H](C)N
Compound: Gly-D-Asp
SMILES: NCC(=O)N[C@H](CC(O)=O)C(O)=O
Compound: aplidiasphingosine
SMILES: CC(CC\C=C(/C)CCCC(C)C(O)CC=C(C)C)C[C@@H](O)[C@@H](N)CO
Compound: Gly-D-Ser
SMILES: NCC(=O)N[C@H](CO)C(O)=O
Compound: Gly-D-Thr
SMILES: C[C@H](O)[C@@H](NC(=O)CN)C(O)=O
Compound: Gly-D-Val
SMILES: CC(C)[C@@H](NC(=O)CN)C(O)=O
Compound: Gly-Gln
SMILES: NCC(=O)N[C@@H](CCC(N)=O)C(O)=O
Compound: Gly-Gly-Ala
SMILES: C[C@H](NC(=O)CNC(=O)CN)C(O)=O
Compound: 6-hydroxysphing-4E-enine
SMILES: CCCCCCCCCCCCC(O)\C=C\[C@@H](O)[C@@H](N)CO
Compound: Gly-Gly-D-Leu
SMILES: CC(C)C[C@@H](NC(=O)CNC(=O)CN)C(O)=O
Compound: Gly-Gly-Ile
SMILES: CC[C@H](C)[C@H](NC(=O)CNC(=O)CN)C(O)=O
Compound: prosopinine
SMILES: CCC(O)CCCCCCC[C@@H]1CC[C@@H](O)[C@@H](CO)N1
Compound: Gly-Gly-Leu
SMILES: CC(C)C[C@H](NC(=O)CNC(=O)CN)C(O)=O
Compound: Gly-Gly-Phe
SMILES: NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(O)=O
Compound: 18-acetoxy-1alpha-hydroxyvitamin D3
SMILES: [H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12COC(C)=O)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
Compound: Gly-Ile
SMILES: CC[C@H](C)[C@H](NC(=O)CN)C(O)=O
Compound: 2,4-diamino-6,7-diisopropylpteridine
SMILES: CC(C)c1nc2nc(N)nc(N)c2nc1C(C)C
Compound: Gly-Lys
SMILES: NCCCC[C@H](NC(=O)CN)C(O)=O
Compound: cholesteryl (7Z,10Z,13Z,16Z,19Z)-docosapentaenoate
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C
Compound: Gly-Phe
SMILES: NCC(=O)N[C@@H](Cc1ccccc1)C(O)=O
Compound: 3,5-dinitrobenzoic acid
SMILES: OC(=O)c1cc(cc(c1)[N+]([O-])=O)[N+]([O-])=O
Compound: Gly-Phe-Phe
SMILES: NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Compound: 3-O-beta-D-galactopyranosyl-D-arabinose
SMILES: OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)C=O
Compound: 18-acetoxy-1alpha,25-dihydroxyvitamin D3
SMILES: [H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12COC(C)=O)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CCCC(C)(C)O
Compound: 3-O-methyl-D-glucose
SMILES: CO[C@H]([C@@H](O)C=O)[C@H](O)[C@H](O)CO
Compound: Gly-Thr
SMILES: C[C@@H](O)[C@H](NC(=O)CN)C(O)=O
Compound: Gly-Trp
SMILES: NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Compound: Gly-Val
SMILES: CC(C)[C@H](NC(=O)CN)C(O)=O
Compound: (24R)-1alpha,24-dihydroxy-22-oxavitamin D3
SMILES: [H][C@@]1(CC[C@]2([H])[C@]1(C)CCC\C2=C/C=C1/C[C@@H](O)C[C@H](O)C1=C)[C@H](C)OC[C@H](O)C(C)C
Compound: His-Ala
SMILES: C[C@H](NC(=O)[C@@H](N)Cc1c[nH]cn1)C(O)=O
Compound: His-Asp
SMILES: N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(O)=O)C(O)=O
Compound: 3alpha,12alpha-dihydroxy-5beta-chol-6-en-24-oic acid
SMILES: [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])C=C2)[C@H](C)CCC(O)=O
Compound: 1alpha,25-dihydroxy-2beta-(3-hydroxypropoxy)vitamin D3
SMILES: [H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)[C@@H](OCCCO)[C@H](O)C1=C)[C@H](C)CCCC(C)(C)O
Compound: His-Glu
SMILES: N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Compound: 1alpha,25-dihydroxy-2beta-(4-hydroxybutoxy)vitamin D3
SMILES: [H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)[C@@H](OCCCCO)[C@H](O)C1=C)[C@H](C)CCCC(C)(C)O
Compound: His-Gly
SMILES: N[C@@H](Cc1c[nH]cn1)C(=O)NCC(O)=O
Compound: GDP-4-dehydro-3,6-dideoxy-alpha-D-mannose(2-)
SMILES: C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)CC1=O
Compound: GDP-beta-L-colitose(2-)
SMILES: C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)C[C@@H]1O
Compound: dTDP-alpha-D-fucose(2-)
SMILES: C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1O
Compound: (S)-2-chloropropanoate
SMILES: C[C@H](Cl)C([O-])=O
Compound: 2-chloroacrylate
SMILES: [O-]C(=O)C(Cl)=C
Compound: L-enduracididine(1+)
SMILES: [H][C@]1(CNC(=[NH2+])N1)C[C@H]([NH3+])C([O-])=O
Compound: (3S)-3-hydroxy-L-enduracididine(1+)
SMILES: [H][C@]1(CNC(=[NH2+])N1)[C@H](O)[C@H]([NH3+])C([O-])=O
Compound: (3S)-3-hydroxy-L-arginine(1+)
SMILES: NC(=[NH2+])NCC[C@H](O)[C@H]([NH3+])C([O-])=O
Compound: (3S,5S)-carbapenam-3-carboxylate
SMILES: [H][C@@]12CC[C@H](N1C(=O)C2)C([O-])=O
Compound: GDP-4-dehydro-3,6-dideoxy-alpha-D-mannose
SMILES: C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)CC1=O
Compound: benzene-1,3-disulfonic acid
SMILES: OS(=O)(=O)c1cccc(c1)S(O)(=O)=O
Compound: (5R)-carbapenem-3-carboxylate
SMILES: [H][C@]12CC=C(N1C(=O)C2)C([O-])=O
Compound: 2,3-dinor-6-oxoprostaglandin F1alpha
SMILES: CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCC(O)=O
Compound: benzene-1,2-disulfonic acid
SMILES: OS(=O)(=O)c1ccccc1S(O)(=O)=O
Compound: GDP-beta-L-colitose
SMILES: C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)C[C@@H]1O
Compound: benzene-1,4-disulfonic acid
SMILES: OS(=O)(=O)c1ccc(cc1)S(O)(=O)=O
Compound: (S)-3-hydroxy-2-oxo-3-phenylpropanoate
SMILES: O[C@H](C(=O)C([O-])=O)c1ccccc1
Compound: 1,5-diazabicyclo[4.3.0]nonane
SMILES: C1CNC2CCCN2C1
Compound: dTDP-alpha-D-fucose
SMILES: C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1O
Compound: 19-hydroxy-2,3-dinor-6-oxoprostaglandin F1alpha
SMILES: CC(O)CCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCC(O)=O
Compound: 2,3-dinor-prostaglandin E2
SMILES: CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CC(O)=O
Compound: novobiocic acid(1-)
SMILES: CC(C)=CCc1cc(ccc1O)C(=O)Nc1c([O-])c2ccc(O)c(C)c2oc1=O
Compound: 8-desmethylnovobiocic acid(1-)
SMILES: CC(C)=CCc1cc(ccc1O)C(=O)Nc1c([O-])c2ccc(O)cc2oc1=O
Compound: descarbamoylnovobiocin(1-)
SMILES: CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C
Compound: (S)-2-chloropropanoic acid
SMILES: C[C@H](Cl)C(O)=O
Compound: desmethyldescarbamoylnovobiocin(1-)
SMILES: CC(C)=CCc1cc(ccc1O)C(=O)Nc1c([O-])c2ccc(O[C@@H]3OC(C)(C)[C@H](O)[C@@H](O)[C@H]3O)c(C)c2oc1=O
Compound: 1-methylhypoxanthine
SMILES: Cn1cnc2nc[nH]c2c1=O
Compound: N5-Dinitrophenyl-L-ornithine methyl ester
SMILES: COC(=O)[C@@H](N)CCCN(c1ccc(cc1)[N+]([O-])=O)c1ccc(cc1)[N+]([O-])=O
Compound: 1-phenyl-3-(phenylsulfonyl)-2-propen-1-one
SMILES: O=C(\C=C\S(=O)(=O)c1ccccc1)c1ccccc1
Compound: 1-salicylate glucuronide
SMILES: O[C@H]1[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O)Oc1ccccc1C(O)=O
Compound: (5S)-5-(carboxymethyl)-L-proline(1-)
SMILES: [O-]C(=O)C[C@@H]1CC[C@H]([NH2+]1)C([O-])=O
Compound: 2-chloroacrylic acid
SMILES: OC(=O)C(Cl)=C
Compound: 2-sulfomethyl-L-thioproline
SMILES: OC(=O)[C@@H]1CSC(CS(O)(=O)=O)N1
Compound: prostaglandin E2-UM
SMILES: O[C@@H]1CC(=O)[C@H](CCC(O)=O)[C@H]1CCC(=O)CCCCC(O)=O
Compound: 2,2,4-trihydroxybutanoic acid
SMILES: OCCC(O)(O)C(O)=O
Compound: 2,3,5-trihydroxy-4-phosphonooxyadipic acid
SMILES: OC(C(O)C(O)=O)C(OP(O)(O)=O)C(O)C(O)=O
Compound: L-enduracididine
SMILES: [H][C@]1(CNC(=N)N1)C[C@H](N)C(O)=O
Compound: 2-[3-ethyl-5-(4-methoxyphenyl)-1H-pyrazol-4-yl]phenol
SMILES: CCc1n[nH]c(-c2ccc(OC)cc2)c1-c1ccccc1O
Compound: (3S)-3-hydroxy-L-enduracididine
SMILES: [H][C@]1(CNC(=N)N1)[C@H](O)[C@H](N)C(O)=O
Compound: (3S)-3-hydroxy-L-arginine
SMILES: N[C@@H]([C@@H](O)CCNC(N)=N)C(O)=O
Compound: beta-D-Gal-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol(2-)
SMILES: CC(=O)N[C@H]1[C@H](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)OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C
Compound: 13,14-dihydro-15-oxo-20-carboxy-PGF2alpha
SMILES: O[C@@H]1C[C@H](O)[C@H](C\C=C/CCCC(O)=O)[C@H]1CCC(=O)CCCCC(O)=O
Compound: 3-oxo-octacosanoyl-CoA
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
Compound: 3-oxo-octacosanoyl-CoA(4-)
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
Compound: 3-oxotetracosanoyl-CoA(4-)
SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
Compound: (3S,5S)-carbapenam-3-carboxylic acid
SMILES: [H][C@@]12CC[C@H](N1C(=O)C2)C(O)=O
Compound: 2-acetamidoglucal
SMILES: CC(=O)NC1=CO[C@H](CO)[C@@H](O)[C@@H]1O
Compound: 3-oxohexacosanoyl-CoA(4-)
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
Compound: 2-amino-6-hydroxymethyl-7,7-dimethyl-7,8-dihydropteridin-4-one
SMILES: CC1(C)Nc2[nH]c(N)nc(=O)c2N=C1CO
Compound: (3R,4R)-4-(hydroxymethyl)-3-(6-methylheptanoyl)oxolan-2-one
SMILES: [C@]1([C@@](C(OC1)=O)(C(CCCCC(C)C)=O)[H])(CO)[H]
Compound: 2,3,4,5-tetranor-15-oxoprostaglandin F2alpha
SMILES: CCCCCC(=O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CCC(O)=O
Compound: beta-D-Gal-(1->4)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol(2-)
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C
Compound: (S)-3-hydroxy-2-oxo-3-phenylpropanoic acid
SMILES: O[C@H](C(=O)C(O)=O)c1ccccc1
Compound: beta-D-Glc-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol(2-)
SMILES: CC(=O)N[C@H]1[C@H](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)OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C
Compound: alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol(2-)
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1NC(C)=O
Compound: beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol(2-)
SMILES: CC(=O)N[C@H]1[C@H](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)O[C@H]1[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1NC(C)=O
Compound: 2,3,4,5-tetranor-prostaglandin FM
SMILES: O[C@H]1C[C@@H](O)[C@H](CCC(=O)CCCCC(O)=O)[C@H]1CCC(O)=O
Compound: 2-oleoylglycerol
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OC(CO)CO
Compound: alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol(2-)
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]3NC(C)=O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranose
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
Compound: alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol(2-)
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@@H](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)O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]3NC(C)=O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: thromboxane B1
SMILES: CCCCC[C@H](O)\C=C\[C@H]1OC(O)C[C@H](O)[C@@H]1CCCCCCC(O)=O
Compound: GDP-4-amino-4,6-dideoxy-alpha-D-mannose(1-)
SMILES: C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)[C@@H]1[NH3+]
Compound: GDP-N-acetyl-alpha-D-perosamine(2-)
SMILES: C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)[C@@H]1NC(C)=O
Compound: 1-hexadecanoyl-2-[(9Z)-hexadec-9-enoyl]-sn-glycero-3-phosphate(2-)
SMILES: [H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCC
Compound: 1-hexadecanoyl-2-[(9Z)-hexadec-9-enoyl]-sn-glycero-3-phosphoethanolamine zwitterion
SMILES: [H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\C=C/CCCCCC
Compound: (S)-anabasine
SMILES: [H][C@]1(CCCCN1)c1cccnc1
Compound: 1-palmitoyl-2-palmitoleoyl-sn-glycero-3-phosphocholine
SMILES: O(C(=O)CCCCCCC/C=C\CCCCCC)[C@H](COC(CCCCCCCCCCCCCCC)=O)COP(=O)([O-])OCC[N+](C)(C)C
Compound: 1-O-octadecyl-sn-glycerol
SMILES: CCCCCCCCCCCCCCCCCCOC[C@@H](O)CO
Compound: (9Z)-1-O-octadec-9-enyl-sn-glycerol
SMILES: CCCCCCCC\C=C/CCCCCCCCOC[C@@H](O)CO
Compound: 2,3,4,5-tetranor-thromboxane B1
SMILES: CCCCC[C@H](O)\C=C\[C@H]1OC(O)C[C@H](O)[C@@H]1CCC(O)=O
Compound: CDP-2,3-bis-O-(phytanyl)-sn-glycerol(2-)
SMILES: CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
Compound: 8-desmethylnovobiocic acid
SMILES: CC(C)=CCc1cc(ccc1O)C(=O)Nc1c(O)c2ccc(O)cc2oc1=O
Compound: 1-archaetidyl-1D-myo-inositol 3-phosphate(3-)
SMILES: CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]1O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
Compound: 1-archaetidyl-D-myo-inositol(1-)
SMILES: CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
Compound: (11Z)-3-oxoicosa-11-enoyl-CoA(4-)
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
Compound: (11Z,14Z)-3-oxoicosa-11,14-dienoyl-CoA(4-)
SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
Compound: (9Z,12Z)-3-oxolinoleoyl-CoA(4-)
SMILES: CCCCC\C=C/C\C=C/CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
Compound: 16-carboxy-17,18,19,20-tetranor-leukotriene E3
SMILES: N[C@@H](CS[C@H](\C=C\C=C\C=C/CCCC(O)=O)[C@@H](O)CCCC(O)=O)C(O)=O
Compound: (9Z,12Z,15Z)-3-oxoicosatrienoyl-CoA(4-)
SMILES: CCCC\C=C/C\C=C/C\C=C/CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
Compound: 16-carboxy-Delta(13)-17,18,19,20-tetranor-leukotriene E4
SMILES: [H]C(CC(O)=O)=C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(O)=O)[C@@H](O)CCCC(O)=O
Compound: 18-carboxy-19,20-dinor-leukotriene E4
SMILES: [H][C@](N)(CS[C@H](\C=C\C=C\C=C/C\C=C/CCC(O)=O)[C@@H](O)CCCC(O)=O)C(O)=O
Compound: leukotriene E3
SMILES: CCCCCCCC\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(O)=O)[C@@H](O)CCCC(O)=O
Compound: 14-carboxy-15,16,17,18,19,20-hexanor-leukotriene E3
SMILES: N[C@@H](CS[C@H](\C=C\C=C\C=C/CC(O)=O)[C@@H](O)CCCC(O)=O)C(O)=O
Compound: diosgenin 3-O-beta-D-glucoside
SMILES: [H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CO1)O2)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: 2-oxobut-3-enoic acid
SMILES: OC(=O)C(=O)C=C
Compound: dioscin
SMILES: [H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CO1)O2)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
Compound: 2-pyridylethylamine
SMILES: NCCc1ccccn1
Compound: 26-desglucoprotodioscin
SMILES: [H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@](O)(CC[C@@H](C)CO)O2)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
Compound: 3-dimethylsulfoniopropionaldehyde
SMILES: C[S+](C)CCC=O
Compound: beta-D-Gal-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol
SMILES: CC(=O)N[C@H]1[C@H](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)OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C
Compound: 3-ethylcytosine
SMILES: CCn1c(N)ccnc1=O
Compound: 3'-N-debenzoyl-2'-deoxytaxol
SMILES: CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)C2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)C[C@@H](N)c3ccccc3)C(C)=C1C2(C)C
Compound: 3-sulfopropanoic acid
SMILES: OC(=O)CCS(O)(=O)=O
Compound: beta-D-Gal-(1->4)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@@H]1OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C
Compound: beta-D-Glc-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol
SMILES: CC(=O)N[C@H]1[C@H](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)OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C
Compound: alpha-linolenoyl-CoA(4-)
SMILES: CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
Compound: alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1NC(C)=O
Compound: (11Z)-3-oxoicosa-11-enoyl-CoA
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
Compound: beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol
SMILES: CC(=O)N[C@H]1[C@H](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)O[C@H]1[C@@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1NC(C)=O
Compound: perillene
SMILES: CC(C)=CCCc1ccoc1
Compound: alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]3NC(C)=O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@@H](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)O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]3NC(C)=O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: 2-[(3S)-3-amino-3-carboxypropyl]-L-histidine dizwitterion
SMILES: [NH3+][C@@H](CCc1ncc(C[C@H]([NH3+])C([O-])=O)[nH]1)C([O-])=O
Compound: 2-[(3S)-3-amino-3-carboxypropyl]-L-histidine
SMILES: N[C@@H](CCc1ncc(C[C@H](N)C(O)=O)[nH]1)C(O)=O
Compound: 5-chloro-4-hydroxy-2-oxopentanoic acid
SMILES: OC(CCl)CC(=O)C(O)=O
Compound: GDP-4-amino-4,6-dideoxy-alpha-D-mannose
SMILES: C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2N=C(N)NC3=O)[C@@H](O)[C@@H](O)[C@@H]1N
Compound: 5'-ethylthioadenosine
SMILES: CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Compound: GDP-N-acetyl-alpha-D-perosamine
SMILES: C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)[C@@H]1NC(C)=O
Compound: 5-hydroxypipecolic acid
SMILES: OC1CCC(NC1)C(O)=O
Compound: 5-methoxytryptophan
SMILES: COc1ccc2[nH]cc(C[C@H](N)C(O)=O)c2c1
Compound: CDP-2,3-bis-O-(phytanyl)-sn-glycerol
SMILES: [C@H](OCC[C@@H](CCC[C@H](C)CCC[C@@H](CCCC(C)C)C)C)(COCC[C@@H](CCC[C@H](C)CCC[C@@H](CCCC(C)C)C)C)COP(=O)(OP(=O)(OC[C@H]1O[C@@H](N2C(N=C(C=C2)N)=O)[C@@H]([C@@H]1O)O)O)O
Compound: His-His
SMILES: N[C@H](C(=O)N[C@H](C(=O)O)CC=1N=CNC1)CC=2N=CNC2
Compound: His-Lys
SMILES: NCCCC[C@H](NC(=O)[C@@H](N)Cc1c[nH]cn1)C(O)=O
Compound: His-Met
SMILES: CSCC[C@H](NC(=O)[C@@H](N)Cc1c[nH]cn1)C(O)=O
Compound: (11Z,14Z,17Z)-3-oxoicosatrienoyl-CoA(4-)
SMILES: CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
Compound: His-Pro
SMILES: N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(O)=O
Compound: His-Ser
SMILES: N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(O)=O
Compound: (13E)-16-carboxy-Delta(13)-17,18,19,20-tetranor-leukotriene E4
SMILES: N[C@@H](CS[C@H](\C=C\C=C\C=C/C=C/CC(O)=O)[C@@H](O)CCCC(O)=O)C(O)=O
Compound: His-Trp
SMILES: N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Compound: His-Tyr
SMILES: N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Compound: His-Val
SMILES: CC(C)[C@H](NC(=O)[C@@H](N)Cc1c[nH]cn1)C(O)=O
Compound: Ile-Arg
SMILES: CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Compound: Ile-Ala
SMILES: CC[C@H](C)[C@H](N)C(=O)N[C@@H](C)C(O)=O
Compound: Ile-Asn
SMILES: CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(O)=O
Compound: 8-hydroxy-7-methylguanine
SMILES: Cn1c2c([nH]c(N)nc2=O)[nH]c1=O
Compound: Ile-Gln
SMILES: CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(O)=O
Compound: Ile-Gly
SMILES: CC[C@H](C)[C@H](N)C(=O)NCC(O)=O
Compound: Ile-Ile
SMILES: CC[C@H](C)[C@H](N)C(=O)N[C@@H]([C@@H](C)CC)C(O)=O
Compound: erucoyl-CoA(4-)
SMILES: CCCCCCCC\C=C/CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
Compound: (11Z)-eicosenoyl-CoA(4-)
SMILES: CCCCCCCC\C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
Compound: (13Z)-3-oxodocosenoyl-CoA(4-)
SMILES: CCCCCCCC\C=C/CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
Compound: (15Z)-3-oxotetracosenoyl-CoA(4-)
SMILES: CCCCCCCC\C=C/CCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
Compound: Ile-Leu
SMILES: CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(C)C)C(O)=O
Compound: Ile-Met
SMILES: CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCSC)C(O)=O
Compound: allopurinol riboside
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ncc2c1[nH]cnc2=O
Compound: Ile-Phe
SMILES: CC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Compound: Ile-Pro
SMILES: CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1C(O)=O
Compound: S-allylcysteine
SMILES: N[C@@H](CSCC=C)C(O)=O
Compound: Ile-Ser
SMILES: CC[C@H](C)[C@H](N)C(=O)N[C@@H](CO)C(O)=O
Compound: allylthiourea
SMILES: NC(=S)NCC=C
Compound: Ile-Trp
SMILES: CC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Compound: 1-archaetidyl-1D-myo-inositol 3-phosphate
SMILES: CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H]1O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
Compound: (9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoyl-CoA(4-)
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
Compound: (6Z,9Z,12Z,15Z,18Z)-tetracosapentaenoyl-CoA(4-)
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
Compound: alpha-(4-methoxyphenyl)-6-methyl-2-pyridineacrylic acid
SMILES: COc1ccc(cc1)C(\C(O)=O)=C\c1cccc(C)n1
Compound: (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA(4-)
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
Compound: (9Z,12Z,15Z,18Z)-tetracosatetraenoyl-CoA(4-)
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
Compound: 1-archaetidyl-D-myo-inositol
SMILES: CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
Compound: aspartyl adenylate beta-ketophosphonate isostere
SMILES: N[C@@H](CC(O)=O)C(=O)CP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Compound: (9Z,12Z)-3-oxolinoleoyl-CoA
SMILES: CCCCC\C=C/C\C=C/CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
Compound: (7Z,10Z,13Z,16Z)-(S)3-hydroxydocosatetraenoyl-CoA(4-)
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n2cnc3c(N)ncnc23
Compound: biotin sulfone
SMILES: [H][C@]12CS(=O)(=O)[C@@H](CCCCC(O)=O)[C@@]1([H])NC(=O)N2
Compound: caproylcholine
SMILES: CCCCCC(=O)OCC[N+](C)(C)C
Compound: N-octanoylglycine
SMILES: CCCCCCCC(=O)NCC(O)=O
Compound: N-[(9Z)-octadecenoyl]sphinganine
SMILES: CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: N-acetylglycine-N-methylamide
SMILES: CNC(=O)CNC(C)=O
Compound: cholesteryl (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C
Compound: 3-[(2-hydroxyethyl)disulfanyl]-L-alanine
SMILES: N[C@@H](CSSCCO)C(O)=O
Compound: aldono-1,5-lactone
SMILES: OCC1OC(=O)C(O)C(O)C1O
Compound: erucoyl-CoA
SMILES: CCCCCCCC\C=C/CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
Compound: decanoylcholine
SMILES: [N+](CCOC(CCCCCCCCC)=O)(C)(C)C
Compound: tatridin A
SMILES: [H][C@@]12OC(=O)C(=C)[C@@]1([H])[C@H](O)\C=C(C)\CC[C@H](O)\C(C)=C/2
Compound: (11Z,14Z)-3-oxoicosa-11,14-dienoyl-CoA
SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
Compound: N-undecylundecan-1-amine
SMILES: CCCCCCCCCCCNCCCCCCCCCCC
Compound: 2-(difluoromethyl)lysine
SMILES: NCCCCC(N)(C(F)F)C(O)=O
Compound: 3-hydroxynorvaline
SMILES: CCC(O)C(N)C(O)=O
Compound: 1-epi-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: (11Z,14Z,17Z)-3-oxoicosatrienoyl-CoA
SMILES: CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
Compound: 2-hydroxypalmitoyl-CoA(4-)
SMILES: CCCCCCCCCCCCCCC(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
Compound: 2-hydroxystearoyl-CoA(4-)
SMILES: CCCCCCCCCCCCCCCCC(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
Compound: 2-hydroxybehenoyl-CoA(4-)
SMILES: CCCCCCCCCCCCCCCCCCCCC(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
Compound: 2-hydroxytetracosanoyl-CoA(4-)
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
Compound: (3S)-3-methyl-2-oxo-3-phenylpropanoate
SMILES: C[C@H](C(=O)C([O-])=O)c1ccccc1
Compound: Gly-Met
SMILES: CSCC[C@H](NC(=O)CN)C(O)=O
Compound: O-dodecanedioylcarnitine
SMILES: C[N+](C)(C)C(CCC([O-])=O)OC(=O)CCCCCCCCCCC(O)=O
Compound: (3S)-3-methyl-2-oxo-3-phenylpropanoic acid
SMILES: C[C@H](C(=O)C(O)=O)c1ccccc1
Compound: 6-guanidinohexanoic acid
SMILES: NC(=N)NCCCCCC(O)=O
Compound: losartan carboxylic acid
SMILES: CCCCc1nc(Cl)c(C(O)=O)n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1
Compound: (11Z)-eicosenoyl-CoA
SMILES: CCCCCCCC\C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
Compound: (13Z)-3-oxodocosenoyl-CoA
SMILES: CCCCCCCC\C=C/CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
Compound: (15Z)-tetracosenoyl-CoA(4-)
SMILES: CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
Compound: gamma-thiomethyl glutamate
SMILES: CSC(CC(N)C(O)=O)C(O)=O
Compound: N-[(15Z)-tetracosenoyl]sphinganine
SMILES: CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC
Compound: aloin B
SMILES: [H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@]1([H])c2cccc(O)c2C(=O)c2c(O)cc(CO)cc12
Compound: N-[(17Z)-hexacosenoyl]sphinganine
SMILES: CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC
Compound: (15Z)-3-oxotetracosenoyl-CoA
SMILES: CCCCCCCC\C=C/CCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
Compound: (17Z)-hexacosenoyl-CoA(4-)
SMILES: CCCCCCCC\C=C/CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
Compound: Gly-Pro-Hyp
SMILES: NCC(=O)N1CCC[C@H]1C(=O)N1CCC(O)[C@H]1C(O)=O
Compound: 2-hydroxyhexadecanoyl-CoA
SMILES: CCCCCCCCCCCCCCC(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
Compound: 2-hydroxystearoyl-CoA
SMILES: CCCCCCCCCCCCCCCCC(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
Compound: (9Z,12Z,15Z)-3-oxoicosatrienoyl-CoA
SMILES: CCCC\C=C/C\C=C/C\C=C/CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
Compound: 2-hydroxytetracosanoyl-CoA
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
Compound: montanoyl-CoA(4-)
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
Compound: (15Z)-tetracosenoyl-CoA
SMILES: CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
Compound: dTDP-6-deoxy-alpha-D-allose(2-)
SMILES: C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@@H]1O
Compound: p-nitrophenyl thymidine 5'-monophosphate
SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)Oc3ccc(cc3)[N+]([O-])=O)O2)c(=O)[nH]c1=O
Compound: dTDP-4-dehydro-6-deoxy-beta-D-gulose(2-)
SMILES: C[C@H]1O[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)C1=O
Compound: 2-hydroxybehenoyl-CoA
SMILES: CCCCCCCCCCCCCCCCCCCCC(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
Compound: (17Z)-hexacosenoyl-CoA
SMILES: CCCCCCCC\C=C/CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
Compound: octacosanoyl-CoA
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
Compound: dTDP-5,5-di-C-methyl-beta-L-lyxose(2-)
SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]3OC(C)(C)[C@H](O)[C@@H](O)[C@H]3O)O2)c(=O)[nH]c1=O
Compound: 3-amino-4,7-dihydroxy-8-methylcoumarin
SMILES: Cc1c(O)ccc2c(O)c(N)c(=O)oc12
Compound: ethylmalonic acid
SMILES: CCC(C(O)=O)C(O)=O
Compound: 3-dimethylallyl-4-hydroxybenzoate
SMILES: CC(C)=CCc1cc(ccc1O)C([O-])=O
Compound: 3-amino-4,7-dihydroxycoumarin(1-)
SMILES: Nc1c(O)c2ccc([O-])cc2oc1=O
Compound: dTDP-beta-D-fucofuranose(2-)
SMILES: [H][C@]1(O[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H]1O)[C@@H](C)O
Compound: O-ureido-D-serine zwitterion
SMILES: NC(=O)NOC[C@@H]([NH3+])C([O-])=O
Compound: D-cycloserine zwitterion
SMILES: [H][C@@]1([NH3+])CO[N-]C1=O
Compound: dTDP-4-dehydro-6-deoxy-beta-D-gulose
SMILES: C[C@H]1O[C@@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)C1=O
Compound: nitrocyclohexane
SMILES: [O-][N+](=O)C1CCCCC1
Compound: (E)-1,3-pentadiene
SMILES: C\C=C\C=C
Compound: C17 sphingosine(1+)
SMILES: CCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO
Compound: N-tetracosanoyl-C17-sphingosine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCCCC
Compound: D-ribono-1,4-lactone
SMILES: OC[C@H]1OC(=O)[C@H](O)[C@@H]1O
Compound: L-alaninamide(1+)
SMILES: C[C@H]([NH3+])C(N)=O
Compound: N6-Methyl-2'-deoxyadenosine
SMILES: CNc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](CO)O1
Compound: N-tetradecanoyl-15-methylhexadecasphinganine
SMILES: CCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCC(C)C
Compound: N-pentadecanoyl-15-methylhexadecasphinganine
SMILES: CCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCC(C)C
Compound: N-hexadecanoyl-15-methylhexadecasphinganine
SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCC(C)C
Compound: N-heptadecanoyl-15-methylhexadecasphinganine
SMILES: CCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCC(C)C
Compound: N-octadecanoyl-15-methylhexadecasphinganine
SMILES: CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCC(C)C
Compound: N-nonadecanoyl-15-methylhexadecasphinganine
SMILES: CCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCC(C)C
Compound: N-icosanoyl-15-methylhexadecasphinganine
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCC(C)C
Compound: N-henicosanoyl-15-methylhexadecasphinganine
SMILES: CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCC(C)C
Compound: N-docosanoyl-15-methylhexadecasphinganine
SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCC(C)C
Compound: N-tricosanoyl-15-methylhexadecasphinganine
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCC(C)C
Compound: N-tetracosanoyl-15-methylhexadecasphinganine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCC(C)C
Compound: N-pentacosanoyl-15-methylhexadecasphinganine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCC(C)C
Compound: N-hexacosanoyl-15-methylhexadecasphinganine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCC(C)C
Compound: N-tetradecanoyl-15-methylhexadecasphing-4-enine
SMILES: CCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCC(C)C
Compound: N-pentadecanoyl-15-methylhexadecasphing-4-enine
SMILES: CCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCC(C)C
Compound: dTDP-beta-D-fucofuranose
SMILES: [H][C@]1(O[C@@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H]1O)[C@@H](C)O
Compound: N-heptadecanoyl-4-hydroxy-15-methylhexadecasphinganine
SMILES: CCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
Compound: N-(2-hydroxyhexadecanoyl)-4-hydroxy-15-methylhexadecasphinganine
SMILES: CCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
Compound: N-octadecanoyl-4-hydroxy-15-methylhexadecasphinganine
SMILES: CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
Compound: N-(2-hydroxyheptadecanoyl)-4-hydroxy-15-methylhexadecasphinganine
SMILES: CCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
Compound: N-nonadecanoyl-4-hydroxy-15-methylhexadecasphinganine
SMILES: CCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
Compound: N-(2-hydroxyoctadecanoyl)-4-hydroxy-15-methylhexadecasphinganine
SMILES: CCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
Compound: N-icosanoyl-4-hydroxy-15-methylhexadecasphinganine
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
Compound: N-(2-hydroxynonadecanoyl)-4-hydroxy-15-methylhexadecasphinganine
SMILES: CCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
Compound: N-henicosanoyl-4-hydroxy-15-methylhexadecasphinganine
SMILES: CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
Compound: N-(2-hydroxyicosanoyl)-4-hydroxy-15-methylhexadecasphinganine
SMILES: CCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
Compound: N-docosanoyl-4-hydroxy-15-methylhexadecasphinganine
SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
Compound: N-(2-hydroxyhenicosanoyl)-4-hydroxy-15-methylhexadecasphinganine
SMILES: CCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
Compound: N-tricosanoyl-4-hydroxy-15-methylhexadecasphinganine
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
Compound: N-(2-hydroxydocosanoyl)-4-hydroxy-15-methylhexadecasphinganine
SMILES: CCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
Compound: N-tetracosanoyl-4-hydroxy-15-methylhexadecasphinganine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
Compound: N-(2-hydroxytricosanoyl)-4-hydroxy-15-methylhexadecasphinganine
SMILES: CCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
Compound: N-pentacosanoyl-4-hydroxy-15-methylhexadecasphinganine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
Compound: N-(2-hydroxytetracosanoyl)-4-hydroxy-15-methylhexadecasphinganine
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
Compound: N-hexacosanoyl-4-hydroxy-15-methylhexadecasphinganine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
Compound: N-(2-hydroxypentacosanoyl)-4-hydroxy-15-methylhexadecasphinganine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
Compound: N-(2-hydroxyhexacosanoyl)-4-hydroxy-15-methylhexadecasphinganine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
Compound: N-octacosanoyl-4-hydroxy-15-methylhexadecasphinganine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
Compound: NAC
SMILES: CC(=O)Nc1ccc(cc1)C(=O)Nc1c(C)cccc1C
Compound: N-(2-hydroxyheptacosanoyl)-4-hydroxy-15-methylhexadecasphinganine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
Compound: N-(2-hydroxyoctacosanoyl)-4-hydroxy-15-methylhexadecasphinganine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
Compound: O-ureido-D-serine
SMILES: N[C@H](CONC(N)=O)C(O)=O
Compound: N-acetyl-alpha-D-galactosaminyl-1-diphospho-ditrans,polycis-undecaprenol(2-)
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C
Compound: N-hexadecanoyl-15-methylhexadecaphytosphingosine
SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
Compound: N-acetyl-alpha-D-galactosaminyl-1-diphospho-ditrans,polycis-undecaprenol
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C
Compound: fumicycline A
SMILES: CC(=O)\C=C1\CC2(O)Cc3c(CC=C(C)C)c4cc(O)cc(O)c4c(O)c3C(=O)C2O1
Compound: C17 sphingosine
SMILES: CCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO
Compound: aspernidine A
SMILES: COc1cc2C(=O)NCc2c(O)c1OC\C=C(/C)CC\C=C(/C)CCC=C(C)C
Compound: genistein(1-)
SMILES: Oc1ccc(cc1)-c1coc2cc([O-])cc(O)c2c1=O
Compound: 3-oxotriacontanoyl-CoA(4-)
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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