MonarchInit/C3PO huggingface dataset:
Compound: 1-alpha-linolenoyl-2-[(3E)-hexadecenoyl]-sn-glycero-3-phosphoglycerol
SMILES: C(OP(=O)(OCC(CO)O)O)[C@@H](COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)OC(C/C=C/CCCCCCCCCCCC)=O
Compound: 1-(9Z-octadecenoyl)-2-(7Z,10Z,13Z-hexadecatrienoyl)-3-beta-D-galactosyl-sn-glycerol
SMILES: C(O[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO)[C@@H](COC(CCCCCCC/C=C\CCCCCCCC)=O)OC(CCCCC/C=C\C/C=C\C/C=C\CC)=O
Compound: 1,2-di-(alpha-linolenoyl)-3-[alpha-D-galactosyl-(1->6)-beta-D-galactosyl]-sn-glycerol
SMILES: C(O[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO[C@H]2O[C@@H]([C@@H]([C@@H]([C@H]2O)O)O)CO)[C@@H](COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O
Compound: 1,2-dilinoleoyl-3-[alpha-D-galactosyl-(1->6)-beta-D-galactosyl]-sn-glycerol
SMILES: C(O[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO[C@H]2O[C@@H]([C@@H]([C@@H]([C@H]2O)O)O)CO)[C@@H](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)OC(CCCCCCC/C=C\C/C=C\CCCCC)=O
Compound: 1-(9Z,12Z,15Z-octadecatrienoyl)-2-hexadecanoyl-3-[alpha-D-galactosyl-(1->6)-beta-D-galactosyl]-sn-glycerol
SMILES: C(O[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO[C@H]2O[C@@H]([C@@H]([C@@H]([C@H]2O)O)O)CO)[C@@H](COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)OC(CCCCCCCCCCCCCCC)=O
Compound: 3,4,3'-Tri-O-methylellagic acid
SMILES: COc1cc2c3c(oc(=O)c4cc(O)c(OC)c(oc2=O)c34)c1OC
Compound: 1-alpha-linolenoyl-2-hexadecanoylphosphatidylglycerol
SMILES: C(CCCCCCC/C=C\C/C=C\C/C=C\CC)(=O)OCC(COP(=O)(OCC(CO)O)O)OC(CCCCCCCCCCCCCCC)=O
Compound: (9Z,11E,13S,14Z)-13-hydroperoxyoctadecatrienoic acid
SMILES: C(CC(=O)O)CCCCC/C=C\C=C\[C@H](/C=C\CCC)OO
Compound: protochlorophyll a
SMILES: C=CC1=C(C)C=2C([H])=C3C(C)=C(CCC(=O)OC\C(\[H])=C(/C)\CCCC(C)CCCC(C)CCCC(C)C)C(=C4C(C(=C5C(C)=C(C([H])=C6C(CC)=C(C)C(C([H])=C1N2)=N6)N=C54)O)C(=O)OC)N3
Compound: 3-methoxybenzaldehyde
SMILES: C1(=CC(=CC=C1)C(=O)[H])OC
Compound: flamenol
SMILES: O(C1=CC(O)=CC(O)=C1)C
Compound: alpha-allenylagmatine
SMILES: NC(CCCNC(N)=N)C=C=C
Compound: carboxymethyl-CoA
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSCC(O)=O)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O
Compound: 2-hydroxyethyl hexadecanoate
SMILES: C(CCCCCCCCCC)CCCCC(OCCO)=O
Compound: 12-hydroxyjasmonates
SMILES: C(=O)([O-])CC1C(C(CC1)=O)C/C=C\CCO
Compound: 12-sulfojasmonate
SMILES: C(=O)([O-])CC1C(C(CC1)=O)C/C=C\CCOS([O-])(=O)=O
Compound: 11-hydroxyjasmonate
SMILES: C(=O)([O-])CC1C(C(CC1)=O)C/C=C\C(C)O
Compound: 11-sulfojasmonate
SMILES: C(=O)([O-])CC1C(C(CC1)=O)C/C=C\C(C)OS([O-])(=O)=O
Compound: 1,3-dioctanoylglycerol
SMILES: O(C(=O)CCCCCCC)CC(O)COC(=O)CCCCCCC
Compound: 1-oleoyl-2-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate)
SMILES: O([C@@H](COP(=O)(OC[C@H](COP(=O)(O)O)O)O)COC(CCCCCCC/C=C\CCCCCCCC)=O)C(CCCCCCCCCCCCCCC)=O
Compound: beta-Asp-Glu
SMILES: OC(=O)[C@@H](N)CC(N[C@H](C(O)=O)CCC(=O)O)=O
Compound: N-isovaleryl-L-alanine
SMILES: C([C@@H](NC(=O)CC(C)C)C)(=O)O
Compound: 5-hydroxyoctadecanoic acid
SMILES: C(CCCCCCCCCC)CCC(CCCC(O)=O)O
Compound: cyclobis-(1->6)-alpha-nigerosyl
SMILES: O1[C@@H]([C@H]([C@H]2[C@H]([C@H]1OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O[C@H]4[C@@H]([C@H](O[C@@H]([C@@H]4O)OC[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O2)O5)O)O)O)CO)O)O3)O)O)O)O)O)CO
Compound: alpha-D-Glcp-(1->6)-alpha-D-Glcp-(1->3)-alpha-D-Glcp-(1->6)-D-Glcp
SMILES: [C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC[C@H]2O[C@@H]([C@@H]([C@H]([C@@H]2O)O)O)O[C@@H]3[C@H]([C@H](O[C@@H]([C@H]3O)CO)OC[C@H]4OC([C@@H]([C@H]([C@@H]4O)O)O)O)O
Compound: mandelamide
SMILES: C(N)(=O)C(O)C1=CC=CC=C1
Compound: xanthogalenol
SMILES: C1(=C(CC=C(C)C)C(=C(C(=O)/C=C/C2=CC=C(C=C2)O)C(=C1)O)O)OC
Compound: 4'-O-methylxanthohumol
SMILES: C1(=C(CC=C(C)C)C(=C(C(=O)/C=C/C2=CC=C(C=C2)O)C(=C1)OC)O)OC
Compound: 1-aci-nitro-2-(phenyl)ethane
SMILES: C1(CC=[N+](O)[O-])=CC=CC=C1
Compound: S-[(Z)-N-hydroxy-2-phenylethanimidoyl]-L-cysteinylglycine zwitterion
SMILES: [NH3+][C@@H](CS/C(=N\O)/CC=1C=CC=CC1)C(=O)NCC(=O)[O-]
Compound: S-[(E)-N-hydroxy-2-(indol-3-yl)ethanimidoyl]-L-cysteinylglycine zwitterion
SMILES: [NH3+][C@@H](CS/C(=N/O)/CC=1C=2C=CC=CC2NC1)C(=O)NCC(=O)[O-]
Compound: Cys(IAN)-Gly zwitterion
SMILES: [NH3+][C@@H](CSC(C#N)C1=CNC2=C1C=CC=C2)C(=O)NCC(=O)[O-]
Compound: glycolaldehyde triphosphate(4-)
SMILES: C(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])(=O)[H]
Compound: 2-sulfenohercynine
SMILES: C=1NC(=NC1C[C@@H](C([O-])=O)[N+](C)(C)C)SO
Compound: (R)-cyflumetofen
SMILES: C1=CC=CC(=C1C(F)(F)F)C([C@@](C#N)(C(OCCOC)=O)C2=CC=C(C=C2)C(C)(C)C)=O
Compound: (S)-cyflumetofen
SMILES: C1=CC=CC(=C1C(F)(F)F)C([C@](C#N)(C(OCCOC)=O)C2=CC=C(C=C2)C(C)(C)C)=O
Compound: 2-methoxyethyl 2-(4-tert-butylphenyl)-2-cyano-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate
SMILES: C1=CC=CC(=C1C(F)(F)F)C(C(C#N)(C(OCCOC)=O)C2=CC=C(C=C2)C(C)(C)C)=O
Compound: pheophytin a(1-)
SMILES: C1=2NC(C=C3N=C(C=C4NC5=C(C6=NC(=C1)[C@H]([C@@H]6CCC(OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C)=O)C)[C-](C(C5=C4C)=O)C(=O)OC)C(=C3C)CC)=C(C2C)C=C
Compound: nickel-sirohydrochlorin(8-)
SMILES: C=12[C@H]([C@@](CC([O-])=O)(C)C=3[N+]1[Ni-2]45N6C(C3)=C(C(CCC([O-])=O)=C6C=C7[N+]5=C(C=C8N4C(=C2)[C@]([C@@H]8CCC([O-])=O)(CC([O-])=O)C)C(=C7CCC([O-])=O)CC([O-])=O)CC([O-])=O)CCC([O-])=O
Compound: tenuazonic acid(1-)
SMILES: [C@]1(C([C-](C(C)=O)C(N1)=O)=O)([C@H](CC)C)[H]
Compound: AP20187
SMILES: C(C(CNC(COC=1C=C(C=CC1)[C@@H](CCC2=CC(=C(C=C2)OC)OC)OC([C@H]3N(C([C@@H](CC)C4=CC(=C(C(=C4)OC)OC)OC)=O)CCCC3)=O)=O)CN(C)C)NC(COC=5C=C(C=CC5)[C@@H](CCC6=CC(=C(C=C6)OC)OC)OC([C@H]7N(C([C@@H](CC)C8=CC(=C(C(=C8)OC)OC)OC)=O)CCCC7)=O)=O
Compound: colupulone
SMILES: C=1(C(C(C(C(C(C)C)=O)=C(C1CC=C(C)C)O)=O)(CC=C(C)C)CC=C(C)C)O
Compound: adlupulone
SMILES: C=1(C(C(C(C(C(CC)C)=O)=C(C1CC=C(C)C)O)=O)(CC=C(C)C)CC=C(C)C)O
Compound: 9,9-bis(4-hydroxyphenyl)fluorene
SMILES: C=12C(C=3C=CC=CC3C1C=CC=C2)(C=4C=CC(=CC4)O)C=5C=CC(=CC5)O
Compound: O-succinyl-L-serinate(1-)
SMILES: C(OC[C@@H](C([O-])=O)[NH3+])(CCC([O-])=O)=O
Compound: beta-D-Delta(4)-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-D-Glcp
SMILES: [C@@H]1([C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H](C=C(O3)C(=O)O)O)O)O)O)O)O)O[C@@H]4[C@H](C(O[C@@H]([C@H]4O)CO)O)O
Compound: piperazinium(2+)
SMILES: C1C[NH2+]CC[NH2+]1
Compound: 1-(3,4-dihydroxybenzoyl)-beta-D-glucopyranose
SMILES: O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1OC(=O)C2=CC=C(C(=C2)O)O)O)O)O)CO
Compound: 3-carboxy-3-hydroxypropanoyl-CoA(5-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CC(C(=O)[O-])O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: 17-epiestriol 3-O-(beta-D-glucuronide)(1-)
SMILES: C1=C2C(CC[C@]3([C@@]4(C[C@H]([C@H]([C@]4(CC[C@@]32[H])C)O)O)[H])[H])=CC(=C1)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O
Compound: 17-epiestriol 17-O-(beta-D-glucuronide)(1-)
SMILES: C1=C2C(CC[C@]3([C@@]4(C[C@H]([C@H]([C@]4(CC[C@@]32[H])C)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)O)[H])[H])=CC(=C1)O
Compound: 17-epiestriol 16-O-(beta-D-glucuronide)(1-)
SMILES: C1=C2C(CC[C@]3([C@@]4(C[C@H]([C@H]([C@]4(CC[C@@]32[H])C)O)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)[H])[H])=CC(=C1)O
Compound: 16-epiestriol 3-O-(beta-D-glucuronide)(1-)
SMILES: C1=C2C(CC[C@]3([C@@]4(C[C@@H]([C@@H]([C@]4(CC[C@@]32[H])C)O)O)[H])[H])=CC(=C1)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O
Compound: 16-epiestriol 16-O-(beta-D-glucuronide)(1-)
SMILES: C1=C2C(CC[C@]3([C@@]4(C[C@@H]([C@@H]([C@]4(CC[C@@]32[H])C)O)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)[H])[H])=CC(=C1)O
Compound: nickel-sirohydrochlorin a,c-diamide(6-)
SMILES: C=12[C@H]([C@@](CC(N)=O)(C)C=3[N+]1[Ni-2]45N6C(C3)=C(C(CCC([O-])=O)=C6C=C7[N+]5=C(C=C8N4C(=C2)[C@]([C@@H]8CCC([O-])=O)(CC(N)=O)C)C(=C7CCC([O-])=O)CC([O-])=O)CC([O-])=O)CCC([O-])=O
Compound: 15,17(3)-seco-F430-17(3)-acid(6-)
SMILES: [C@H]12[C@H]([C@@](CC(N)=O)(C)C3=[N+]1[Ni-2]45[N+]=6[C@H](C3)[C@H]([C@H](CCC([O-])=O)C6C=C7N5C(=CC8=[N+]4[C@]9(C2)[C@@]([C@@H]8CCC([O-])=O)(C)CC(N9)=O)[C@H]([C@@H]7CCC([O-])=O)CC([O-])=O)CC([O-])=O)CCC([O-])=O
Compound: 3-dimethylallyl-4-hydroxymandelate
SMILES: C=1(C(=CC=C(C1)C(C([O-])=O)O)O)CC=C(C)C
Compound: chenodeoxycholate 3-O-(beta-D-glucuronide)(2-)
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)[H])O)[H])(CC[C@@]4([C@@H](CCC([O-])=O)C)[H])[H])C)[H])C
Compound: dTDP-L-rhamnose(2-)
SMILES: C=1N(C(NC(C1C)=O)=O)[C@@H]2O[C@@H]([C@H](C2)O)COP(OP(OC3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)(=O)[O-])(=O)[O-]
Compound: alpha-D-Galp-(1->2)-[alpha-Abep-(1->3)]-alpha-D-Manp-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-Galp-(1->2)-[alpha-Abep-(1->3)]-alpha-D-Manp-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-Galp-(1->2)-[alpha-Abep-(1->3)]-alpha-D-Manp-(1->4)-alpha-L-RhapOMe
SMILES: O([C@@H]1[C@H]([C@H]([C@@H](O[C@H]1C)OC)O)O)[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@@H](C[C@H]([C@H](O3)C)O)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@@H]7[C@@H](C[C@H]([C@H](O7)C)O)O)O[C@@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O[C@@H]%10[C@H]([C@H]([C@@H]([C@H](O%10)CO)O)O[C@@H]%11[C@@H](C[C@H]([C@H](O%11)C)O)O)O[C@@H]%12[C@@H]([C@H]([C@H]([C@H](O%12)CO)O)O)O)O)O)O)O)O)O
Compound: chenodeoxycholic acid 24-O-(beta-D-glucuronide)(1-)
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H](CCC(O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)=O)C)[H])[H])C)[H])C
Compound: 3,4-Dehydro-6-hydroxymellein
SMILES: Cc1cc2cc(O)cc(O)c2c(=O)o1
Compound: cholic acid 24-O-(beta-D-glucuronide)(1-)
SMILES: C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H](CCC(O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)=O)C)[H])[H])C)O)[H])C
Compound: deoxycholic acid 24-O-(beta-D-glucuronide)(1-)
SMILES: C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O)[H])[H])(CC[C@@]4([C@@H](CCC(O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)=O)C)[H])[H])C)O)[H])C
Compound: lithocholic acid 24-O-(beta-D-glucuronide)(1-)
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O)[H])[H])(CC[C@@]4([C@@H](CCC(O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)=O)C)[H])[H])C)[H])C
Compound: hyodeoxycholic acid 24-O-(beta-D-glucuronide)(1-)
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C[C@@H]([C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H](CCC(O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)=O)C)[H])[H])C)[H])C
Compound: hyocholic acid 24-O-(beta-D-glucuronide)(1-)
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H]([C@@H]([C@@]2(C[C@@H](C1)O)[H])O)O)[H])(CC[C@@]4([C@@H](CCC(O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)=O)C)[H])[H])C)[H])C
Compound: hyodeoxycholate 6-O-(beta-D-glucuronide)(2-)
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C[C@@H]([C@@]2(C[C@@H](C1)O)[H])O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)[H])(CC[C@@]4([C@@H](CCC(=O)[O-])C)[H])[H])C)[H])C
Compound: hyocholate 6-O-(beta-D-glucuronide)(2-)
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H]([C@@H]([C@@]2(C[C@@H](C1)O)[H])O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)O)[H])(CC[C@@]4([C@@H](CCC(=O)[O-])C)[H])[H])C)[H])C
Compound: 5alpha-dihydrotestosterone 17-O-(beta-D-glucuronide)(1-)
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@]2(CC(C1)=O)[H])[H])(CC[C@@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)[H])C)[H])C
Compound: 5alpha-dihydrotestosterone 17-O-[beta-D-glucuronosyl-(1->2)-glucuronide](2-)
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@]2(CC(C1)=O)[H])[H])(CC[C@@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C([O-])=O)O)O)O)[H])C)[H])C
Compound: N-isovalerylsarcosine
SMILES: OC(=O)CN(C)C(=O)CC(C)C
Compound: (2E,4E,6E,8E,10E)-octadecapentaenoic acid
SMILES: CCCCCCC/C=C/C=C/C=C/C=C/C=C/C(=O)O
Compound: methyl heptadecanoate
SMILES: CCCCCCCCCCCCCCCCC(OC)=O
Compound: 1-isothiocyanato-6-(methylsulfanyl)hexane
SMILES: S(CCCCCCN=C=S)C
Compound: 2,5-dihydroxybenzoic acid 2-O-beta-D-glucoside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(C=C(O)C=C2)C(O)=O)CO
Compound: 24-Nor-5beta-chol-22-ene-3alpha,12alpha-diol
SMILES: C1C[C@H](C[C@]2(CC[C@@]3([C@](C[C@@H]([C@]4([C@]3(CC[C@@]4([C@@](C=C)(C)[H])[H])[H])C)O)([C@@]12C)[H])[H])[H])O
Compound: 24-Nor-5beta-chol-22-ene-3alpha,6alpha-diol
SMILES: C1C[C@H](C[C@]2([C@H](C[C@@]3([C@](CC[C@]4([C@]3(CC[C@@]4([C@@](C=C)(C)[H])[H])[H])C)([C@@]12C)[H])[H])O)[H])O
Compound: 2-hydroxy-3-butenyldesulfoglucosinolate
SMILES: C=C[C@H](CC(=NO)SC1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
Compound: 2-hydroxylinoleic acid
SMILES: C(=C\C/C=C\CCCCC)\CCCCCCC(C(=O)O)O
Compound: 24-Nor-5beta-chol-22-ene-3alpha,7alpha-diol
SMILES: C1C[C@H](C[C@]2(C[C@H]([C@@]3([C@](CC[C@]4([C@]3(CC[C@@]4([C@@](C=C)(C)[H])[H])[H])C)([C@@]12C)[H])[H])O)[H])O
Compound: 24-Nor-5beta-chol-22-ene-3alpha,7beta-diol
SMILES: C1C[C@H](C[C@]2(C[C@@H]([C@@]3([C@](CC[C@]4([C@]3(CC[C@@]4([C@@](C=C)(C)[H])[H])[H])C)([C@@]12C)[H])[H])O)[H])O
Compound: 1-(2-oxindole-3-acetyl)-beta-D-glucose
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(=O)CC2C=3C(NC2=O)=CC=CC3)CO
Compound: 2-hydroxy-17beta-estradiol 3-O-(beta-D-glucuronide)(1-)
SMILES: C1[C@]2([C@]3([C@@](C4=C(C=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)C(=C4)O)CC3)(CC[C@@]2([C@@H](O)C1)C)[H])[H])[H]
Compound: 3-(isothiocyanatomethyl)-1-methoxyindole
SMILES: CON1C=C(C=2C1=CC=CC2)CN=C=S
Compound: 2-hydroxy-17beta-estradiol 2-O-(beta-D-glucuronide)(1-)
SMILES: [C@H]1([C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=3[C@@]4([C@]([C@]5([C@@]([C@@H](O)CC5)(CC4)C)[H])(CCC3C=C2O)[H])[H])O)O)O)C(=O)[O-]
Compound: 2-trans-4'-dihydroabscisic acid
SMILES: C1C(C=C(C(C1(C)C)(/C=C/C(=C/C(=O)O)/C)O)C)O
Compound: 4-methoxy-3-indolylmethylamine(1+)
SMILES: O(C=1C=2C(C[NH3+])=CNC2C=CC1)C
Compound: 4-hydroxy-17beta-estradiol 3-O-(beta-D-glucuronide)(1-)
SMILES: [C@H]1([C@H]([C@@H]([C@H]([C@@H](O1)OC=2C(=C3C([C@]4(CC[C@]5([C@]([C@@]4(CC3)[H])(CC[C@@H]5O)[H])C)[H])=CC2)O)O)O)O)C(=O)[O-]
Compound: 4-hydroxy-17beta-estradiol 4-O-(beta-D-glucuronide)(1-)
SMILES: C1=C2[C@]3(CC[C@]4([C@]([C@@]3(CCC2=C(C(=C1)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)[H])(CC[C@@H]4O)[H])C)[H]
Compound: (4-methoxyindol-3-ylmethyl)isothiocyanate
SMILES: COC1=CC=CC2=C1C(=CN2)CN=C=S
Compound: N-[(6-hydroxyindol-3-yl)acetyl]phenylalanine
SMILES: C(C(CC=1C=CC=CC1)NC(=O)CC2=CNC=3C=C(C=CC23)O)(O)=O
Compound: bacteriohopane-32,33, 34-triol-35-carbamate
SMILES: C(C(C1CC[C@]2(C1CC[C@]3([C@@]4(CCC5C(CCC[C@@]5(C4CCC32)C)(C)C)C)C)C)C)CC(C(C(COC(N)=O)O)O)O
Compound: 6-methoxycamalexin
SMILES: S1C(=NC=C1)C=2C3=C(NC2)C=C(OC)C=C3
Compound: 6-(methylthio)hexanonitrile oxide
SMILES: C(#[N+][O-])CCCCCSC
Compound: 6-sinapoylglucoraphenin
SMILES: [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)COC(\C=C\C2=CC(=C(C(=C2)OC)O)OC)=O)S/C(=N\S(O)(=O)=O)/CCC=CS(=O)C
Compound: 7-hydroxy-2-oxindole-3-acetic acid beta-D-glucoside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=3NC(=O)C(C3C=CC2)CC(O)=O)CO
Compound: 7-(methylthio)heptanonitrile oxide
SMILES: C(#[N+][O-])CCCCCCSC
Compound: 7-(methylthio)heptyldesulfoglucosinolate
SMILES: S([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)C(=NO)CCCCCCCSC
Compound: 8-(methylthio)octylisothiocyanate
SMILES: S(CCCCCCCCN=C=S)C
Compound: S-[9-(methylthio)nonylhydroximoyl]-L-cysteine
SMILES: S(C(=NO)CCCCCCCCSC)C[C@H](N)C(O)=O
Compound: coniferaldehyde beta-D-glucoside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC)C=C(C=C2)/C=C/C=O)CO
Compound: 5-(methylthio)pentyldesulfoglucosinolate
SMILES: S([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)C(=NO)CCCCCSC
Compound: desulfoglucoiberin
SMILES: O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1SC(CCCS(=O)C)=NO)O)O)O)CO
Compound: 6-(methylthio)hexyldesulfoglucosinolate
SMILES: S([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)C(=NO)CCCCCCSC
Compound: 3-butenyldesulfoglucosinolate
SMILES: S([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)C(=NO)CCC=C
Compound: desulfogluconasturtiin
SMILES: S([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)C(=NO)CCC=2C=CC=CC2
Compound: desulfosinigrin
SMILES: S([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)C(=NO)CC=C
Compound: glucohesperin
SMILES: S([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)C(=NOS(O)(=O)=O)CCCCCCS(C)=O
Compound: raphanusamic acid
SMILES: N1C(SC[C@H]1C(=O)O)=S
Compound: glycyl-DL-norleucine
SMILES: OC(=O)C(NC(=O)CN)CCCC
Compound: lithocholate 3-O-(beta-D-glucuronide)(2-)
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)[H])[H])(CC[C@@]4([C@@H](CCC([O-])=O)C)[H])[H])C)[H])C
Compound: 2-hydroxyestrone 3-O-(beta-D-glucuronide)(1-)
SMILES: C1[C@]2([C@]3([C@@](C4=C(C=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)C(=C4)O)CC3)(CC[C@@]2(C(=O)C1)C)[H])[H])[H]
Compound: 2-hydroxyestrone 2-O-(beta-D-glucuronide)(1-)
SMILES: C1[C@]2([C@]3([C@@](C4=C(C=C(O)C(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)CC3)(CC[C@@]2(C(=O)C1)C)[H])[H])[H]
Compound: 4-hydroxyestrone 3-O-(beta-D-glucuronide)(1-)
SMILES: C1[C@]2([C@]3([C@@](C4=C(C(=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)C=C4)O)CC3)(CC[C@@]2(C(=O)C1)C)[H])[H])[H]
Compound: 4-hydroxyestrone 4-O-(beta-D-glucuronide)(1-)
SMILES: [C@H]1([C@H]([C@@H]([C@H]([C@@H](O1)OC=2C3=C([C@@]4([C@]([C@]5([C@@](C(=O)CC5)(CC4)C)[H])(CC3)[H])[H])C=CC2O)O)O)O)C(=O)[O-]
Compound: 2-methoxyestrone 3-O-(beta-D-glucuronide)(1-)
SMILES: C1[C@]2([C@]3([C@@](C4=C(C=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)C(=C4)OC)CC3)(CC[C@@]2(C(=O)C1)C)[H])[H])[H]
Compound: 4-methoxyestrone
SMILES: C1[C@]2([C@]3([C@@](C4=C(C(=C(O)C=C4)OC)CC3)(CC[C@@]2(C(=O)C1)C)[H])[H])[H]
Compound: 4-methoxyestrone 3-O-(beta-D-glucuronide)(1-)
SMILES: C1[C@]2([C@]3([C@@](C4=C(C(=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)C=C4)OC)CC3)(CC[C@@]2(C(=O)C1)C)[H])[H])[H]
Compound: 2-methoxy-17beta-estradiol 3-O-(beta-D-glucuronide)(1-)
SMILES: C1[C@]2([C@]3([C@@](C4=C(C=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)C(=C4)OC)CC3)(CC[C@@]2([C@@H](O)C1)C)[H])[H])[H]
Compound: 4-methoxy-17beta-estradiol
SMILES: C=1C=2[C@]3(CC[C@]4([C@]([C@@]3(CCC2C(=C(C1)O)OC)[H])(CC[C@@H]4O)[H])C)[H]
Compound: 4-methoxy-17beta-estradiol 3-O-(beta-D-glucuronide)(1-)
SMILES: C1[C@]2([C@]3([C@@](C4=C(C(=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)C=C4)OC)CC3)(CC[C@@]2([C@@H](O)C1)C)[H])[H])[H]
Compound: 2-hydroxy-3-O-methyl estrone
SMILES: C1[C@]2([C@]3([C@@](C4=C(C=C(OC)C(=C4)O)CC3)(CC[C@@]2(C(=O)C1)C)[H])[H])[H]
Compound: 5alpha-androstane-3beta,17beta-diol 17-O-(beta-D-glucuronide)(1-)
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@]2(C[C@H](C1)O)[H])[H])(CC[C@@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)[H])C)[H])C
Compound: 5alpha-dihydrotestosterone sulfate(1-)
SMILES: [C@@H]1(OS([O-])(=O)=O)[C@]2(CC[C@]3([C@]([C@@]2(CC1)[H])(CC[C@@]4([C@@]3(CCC(C4)=O)C)[H])[H])[H])C
Compound: (3beta,5alpha,17beta)-3-hydroxyandrostan-17-yl sulfate(1-)
SMILES: [C@@H]1(OS([O-])(=O)=O)[C@]2(CC[C@]3([C@]([C@@]2(CC1)[H])(CC[C@@]4([C@@]3(CC[C@@H](C4)O)C)[H])[H])[H])C
Compound: S-prenyl-L-cysteine zwitterion
SMILES: C([C@H](CSCC=C(C)C)[NH3+])(=O)[O-]
Compound: 2-hydroxyhexacosanoyl-CoA
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C(CCCCCCCCCCCCCCCCCCCCCCCC)O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O
Compound: N-[(2S)-2-amino-2-carboxyethyl]-L-glutamic acid
SMILES: O=C(O)[C@@H](NC[C@@H](C(O)=O)N)CCC(=O)O
Compound: N-[(8Z,11Z,14Z)-5,6-epoxyicosatrienoyl]ethanolamine
SMILES: C(CCC)C/C=C\C/C=C\C/C=C\CC1C(CCCC(NCCO)=O)O1
Compound: N-[(5Z,11Z,14Z)-8,9-epoxyicosatrienoyl]ethanolamine
SMILES: C(CCC)C/C=C\C/C=C\CC1C(C/C=C\CCCC(NCCO)=O)O1
Compound: N-[(5Z,8Z,14Z)-11,12-epoxyicosatrienoyl]ethanolamine
SMILES: C(CCC)C/C=C\CC1C(C/C=C\C/C=C\CCCC(NCCO)=O)O1
Compound: N-[(5Z,8Z,11Z)-14,15-epoxyicosatrienoyl]ethanolamine
SMILES: C(CCC)CC1C(C/C=C\C/C=C\C/C=C\CCCC(NCCO)=O)O1
Compound: N-(20-hydroxyarachidonoyl)ethanolamine
SMILES: C(CCCO)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(NCCO)=O
Compound: staphyloferrin B(2-)
SMILES: O=C(NCCNC(CCC(C([O-])=O)=O)=O)C[C@](CC(=O)NC[C@@H](C([O-])=O)[NH3+])(C([O-])=O)O
Compound: 2-(glutathion-S-yl)-1,4-hydroquinone
SMILES: N[C@@H](CCC(=O)N[C@@H](CSC1=CC(=CC=C1O)O)C(=O)NCC(=O)O)C(=O)O
Compound: 3,4-dimethoxyphenylethylamine
SMILES: COc1ccc(CCN)cc1OC
Compound: 9-[(9Z)-octadecenoyloxy]octadecanoic acid
SMILES: C(\CCCCCCCC(=O)OC(CCCCCCCC(=O)O)CCCCCCCCC)=C\CCCCCCCC
Compound: L-dihomomethionine
SMILES: O=C(O)[C@@H](N)CCCCSC
Compound: L-trihomomethionine
SMILES: O=C(O)[C@@H](N)CCCCCSC
Compound: L-tetrahomomethionine
SMILES: O=C(O)[C@@H](N)CCCCCCSC
Compound: L-pentahomomethionine
SMILES: O=C(O)[C@@H](N)CCCCCCCSC
Compound: L-hexahomomethionine
SMILES: O=C(O)[C@@H](N)CCCCCCCCSC
Compound: 1-(1Z-octadecenyl)-sn-glycero-3-phospho-(N-hexadecanoyl)ethanolamine(1-)
SMILES: P(OC[C@@H](CO/C=C\CCCCCCCCCCCCCCCC)O)(=O)(OCCNC(CCCCCCCCCCCCCCC)=O)[O-]
Compound: 1-(1Z-octadecenyl)-sn-glycero-3-phospho-(N-oleoyl)ethanolamine(1-)
SMILES: P(OC[C@@H](CO/C=C\CCCCCCCCCCCCCCCC)O)(=O)(OCCNC(CCCCCCC/C=C\CCCCCCCC)=O)[O-]
Compound: resolvin T1
SMILES: CCC(\C=C\C=C/C=C/C(C\C=C/C=C/C(CCCCCC(=O)O)O)O)O
Compound: N-phenylserine
SMILES: OCC(NC1=CC=CC=C1)C(O)=O
Compound: DL-alanyl-DL-phenylalanine
SMILES: NC(C(=O)NC(C(=O)O)CC=1C=CC=CC1)C
Compound: glycyl-DL-phenylalanine
SMILES: NCC(=O)NC(C(=O)O)CC=1C=CC=CC1
Compound: 3-dehydro-scyllo-inosose
SMILES: C1([C@@H]([C@H]([C@@H](C([C@@H]1O)=O)O)O)O)=O
Compound: 1-(1Z-octadecenyl)-sn-glycero-3-phospho-(N-arachidonoyl)ethanolamine(1-)
SMILES: P(OC[C@@H](CO/C=C\CCCCCCCCCCCCCCCC)O)(=O)(OCCNC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)[O-]
Compound: 1-(1Z-octadecenyl)-sn-glycero-3-phosphate(2-)
SMILES: P(OC[C@@H](CO/C=C\CCCCCCCCCCCCCCCC)O)(=O)([O-])[O-]
Compound: resolvin T2
SMILES: CC/C=C\C/C=C\C=C\C(C(/C=C/C=C\C(CCCCCC(O)=O)O)O)O
Compound: resolvin T3
SMILES: CC/C=C\C/C=C\C=C\C(/C=C/C=C/C(C(CCCCCC(=O)O)O)O)O
Compound: resolvin T4
SMILES: CC/C=C\C\C=C/C=C/C(C\C=C/C=C/C(CCCCCC(=O)O)O)O
Compound: 5(S),6(S)-epoxy-18(S)-hydroxy-(7E,9E,11Z,14Z,16E)-icosapentaenoic acid
SMILES: [C@H]1(CCCC(O)=O)[C@H](/C=C/C=C/C=C\C/C=C\C=C\[C@H](CC)O)O1
Compound: N-hydroxy-L-dihomomethionine
SMILES: O=C(O)[C@@H](NO)CCCCSC
Compound: N-hydroxy-L-trihomomethionine
SMILES: O=C(O)[C@@H](NO)CCCCCSC
Compound: N-hydroxy-L-tetrahomomethionine
SMILES: O=C(O)[C@@H](NO)CCCCCCSC
Compound: N-hydroxy-L-pentahomomethionine
SMILES: O=C(O)[C@@H](NO)CCCCCCCSC
Compound: N-hydroxy-L-hexahomomethionine
SMILES: O=C(O)[C@@H](NO)CCCCCCCCSC
Compound: N,N-dihydroxy-L-dihomomethionine
SMILES: O=C(O)[C@@H](N(O)O)CCCCSC
Compound: N,N-dihydroxy-L-trihomomethionine
SMILES: O=C(O)[C@@H](N(O)O)CCCCCSC
Compound: N,N-dihydroxy-L-tetrahomomethionine
SMILES: O=C(O)[C@@H](N(O)O)CCCCCCSC
Compound: N,N-dihydroxy-L-pentahomomethionine
SMILES: O=C(O)[C@@H](N(O)O)CCCCCCCSC
Compound: 19-hydroxy-5alpha-dihydrotestosterone
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@]2(CC(C1)=O)[H])[H])(CC[C@@H]4O)[H])C)[H])CO
Compound: 19-oxo-5alpha-dihydrotestosterone
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@]2(CC(C1)=O)[H])[H])(CC[C@@H]4O)[H])C)[H])C=O
Compound: N,N-dihydroxy-L-hexahomomethionine
SMILES: O=C(O)[C@@H](N(O)O)CCCCCCCCSC
Compound: (18S)-resolvin E2
SMILES: C(C[C@@H](/C=C/C=C\C/C=C\C\C=C/C=C/[C@H](CC)O)O)CC(=O)O
Compound: 18-hydroxy-5alpha-dihydrotestosterone
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@]2(CC(C1)=O)[H])[H])(CC[C@@H]4O)[H])CO)[H])C
Compound: (18S)-resolvin E1
SMILES: C(\[C@H](CCCC(O)=O)O)=C\C=C\C=C\[C@@H](C\C=C/C=C/[C@H](CC)O)O
Compound: 8,9-epoxy-(5Z,11Z,14Z)-icosatrienoyl-CoA
SMILES: C(CCC)C/C=C\C/C=C\CC1C(C/C=C\CCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O)O1
Compound: quinine(1+)
SMILES: [H][C@]1(C[C@@H]2CC[N@H+]1C[C@@H]2C=C)[C@H](O)c1ccnc2ccc(OC)cc12
Compound: N-[(+)-7-isojasmonyl]-L-isoleucine
SMILES: [C@@H]1([C@H](CCC1=O)CC(N[C@H](C(O)=O)[C@H](CC)C)=O)C/C=C\CC
Compound: N-[(+)-12-hydroxy-7-isojasmonyl]isoleucine
SMILES: [C@@H]1([C@H](CCC1=O)CC(N[C@H](C(O)=O)[C@H](CC)C)=O)C/C=C\CCO
Compound: Z-Val-Ala-Asp(OMe)-CH2F
SMILES: C(=O)([C@@H](NC(=O)OCC=1C=CC=CC1)C(C)C)N[C@H](C(=O)N[C@H](C(=O)CF)CC(=O)OC)C
Compound: 6beta,16alpha,17alpha-trihydroxyprogesterone
SMILES: C1[C@@]2([C@@]([C@]3(CCC(C=C3[C@@H]1O)=O)C)(CC[C@]4([C@]2(C[C@H]([C@]4(O)C(C)=O)O)[H])C)[H])[H]
Compound: 11,12-epoxy-(5Z,8Z,14Z)-icosatrienoyl-CoA
SMILES: C(CCC)C/C=C\CC1C(C/C=C\C/C=C\CCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O)O1
Compound: 16alpha,17alpha-dihydroxypregnenolone
SMILES: C1[C@@]2([C@]3(CC[C@]4(C)[C@]([C@@H](C[C@]4([C@@]3(CC=C2C[C@H](C1)O)[H])[H])O)(C(=O)C)O)[H])C
Compound: acetoacetate
SMILES: CC(=O)CC([O-])=O
Compound: 14,15-epoxy-(5Z,8Z,11Z)-icosatrienoyl-CoA
SMILES: C(CCC)CC1C(C/C=C\C/C=C\C/C=C\CCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O)O1
Compound: (24Z),26-hydroxydesmosterol
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC=C2C[C@H](C1)O)[H])(CC[C@@]4([C@H](C)CC/C=C(\CO)/C)[H])[H])C)[H])C
Compound: 3-methoxy-4-hydroxyphenylethyleneglycol sulfate
SMILES: S(OC1=C(OC)C=C(C(O)CO)C=C1)(O)(=O)=O
Compound: 6-keto-decanoylcarnitine
SMILES: C(CCC(CCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C)=O)C
Compound: cholic acid glucuronide
SMILES: [C@]12([C@]([C@]3([C@](C[C@@H]1O)([C@@]4([C@](C[C@@H](CC4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(O)=O)O)O)O)([H])C[C@H]3O)C)[H])[H])(CC[C@@]2([C@@H](CCC(=O)O)C)[H])[H])C
Compound: cholesta-5,7-dien-3beta,25-diol
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@](C3=CC=C2C[C@H](C1)O)(CC[C@@]4([C@@H](CCCC(C)(C)O)C)[H])[H])C)[H])C
Compound: N-{alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-yl-NHC(O)[CH2CH2O]4CH2CH2NHC(O)CH2CH2}maleimide
SMILES: N([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)C(CCOCCOCCOCCOCCNC(CCN4C(C=CC4=O)=O)=O)=O
Compound: cholesta-5,7-dien-3beta,24S-diol
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@](C3=CC=C2C[C@H](C1)O)(CC[C@@]4([C@@H](CC[C@@H](C(C)C)O)C)[H])[H])C)[H])C
Compound: 7-oxo-5alpha-cholestan-3beta-ol
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C(C[C@]2(C[C@H](C1)O)[H])=O)[H])(CC[C@@]4([C@@H](CCCC(C)C)C)[H])[H])C)[H])C
Compound: cholestanol 7alpha,8alpha-epoxide
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]35[C@@H](C[C@]2(C[C@H](C1)O)[H])O5)(CC[C@@]4([C@@H](CCCC(C)C)C)[H])[H])C)[H])C
Compound: LY-2157299
SMILES: C12=C(C=CN=C1C=CC(=C2)C(N)=O)C=3C(=NN4C3CCC4)C=5N=C(C=CC5)C
Compound: beta-D-GlcA3S-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc(2-)
SMILES: OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C([O-])=O)O)OS(=O)(=O)[O-])O)O)O)NC(=O)C
Compound: Na2[beta-D-GlcA3S-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc]
SMILES: OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C([O-])=O)O)OS(=O)(=O)[O-])O)O)O)NC(=O)C.[Na+].[Na+]
Compound: beta-D-GlcA3S-(1->3)-beta-D-Gal-OC6H4-4-OMe
SMILES: O([C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O)OS(=O)(=O)O)O)O)C=3C=CC(=CC3)OC
Compound: beta-D-GlcA3S-(1->3)-beta-D-Gal-OC6H4-4-OMe(2-)
SMILES: O([C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C([O-])=O)O)OS(=O)(=O)[O-])O)O)C=3C=CC(=CC3)OC
Compound: Na2[beta-D-GlcA3S-(1->3)-beta-D-Gal-OC6H4-4-OMe]
SMILES: O([C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C([O-])=O)O)OS(=O)(=O)[O-])O)O)C=3C=CC(=CC3)OC.[Na+].[Na+]
Compound: beta-D-GlcA-(1->3)-beta-D-Gal-OC6H4-4-OMe
SMILES: O([C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O)O)O)O)C=3C=CC(=CC3)OC
Compound: beta-D-GlcA-(1->3)-beta-D-Gal-OC6H4-4-OMe(1-)
SMILES: O([C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C([O-])=O)O)O)O)O)C=3C=CC(=CC3)OC
Compound: Na[beta-D-GlcA-(1->3)-beta-D-Gal-OC6H4-4-OMe]
SMILES: [Na+].O([C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C([O-])=O)O)O)O)O)C=3C=CC(=CC3)OC
Compound: beta-D-GlcA3S-(1->3)-beta-D-Gal-OC6H4-4-[CH2]2NHC(O)[CH2]3SH
SMILES: O([C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O)OS(=O)(=O)O)O)O)C=3C=CC(=CC3)CCNC(CCCS)=O
Compound: beta-D-GlcA3S-(1->3)-beta-D-Gal-OC6H4-4-[CH2]2NHC(O)[CH2]3SH(2-)
SMILES: O([C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C([O-])=O)O)OS(=O)(=O)[O-])O)O)C=3C=CC(=CC3)CCNC(CCCS)=O
Compound: 1beta-hydroxytestosterone
SMILES: C1C2=CC(C[C@H]([C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C1)[H])(CC[C@@H]4O)[H])C)[H])C)O)=O
Compound: 2beta-hydroxytestosterone
SMILES: [C@H]1(C(C=C2[C@](C1)([C@@]3([C@@](CC2)([C@]4([C@](CC3)([C@H](CC4)O)C)[H])[H])[H])C)=O)O
Compound: Na2[beta-D-GlcA3S-(1->3)-beta-D-Gal-OC6H4-4-[CH2]2NHC(O)[CH2]3SH]
SMILES: O([C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C([O-])=O)O)OS(=O)(=O)[O-])O)O)C=3C=CC(=CC3)CCNC(CCCS)=O.[Na+].[Na+]
Compound: CORM 3
SMILES: [Ru-4]1(C#[O+])(Cl)(C#[O+])(C#[O+])OC(=O)C[NH2+]1
Compound: 12-[(9Z)-octadecenoyloxy]octadecanoic acid
SMILES: C(\CCCCCCCC(=O)OC(CCCCCCCCCCC(=O)O)CCCCCC)=C\CCCCCCCC
Compound: 13-[(9Z)-octadecenoyloxy]octadecanoic acid
SMILES: C(\CCCCCCCC(=O)OC(CCCCCCCCCCCC(=O)O)CCCCC)=C\CCCCCCCC
Compound: 9-[(9Z)-hexadecenoyloxy]octadecanoic acid
SMILES: C(\CCCCCCCC(=O)OC(CCCCCCCC(=O)O)CCCCCCCCC)=C\CCCCCC
Compound: 12-[(9Z)-hexadecenoyloxy]octadecanoic acid
SMILES: C(\CCCCCCCC(=O)OC(CCCCCCCCCCC(=O)O)CCCCCC)=C\CCCCCC
Compound: 13-[(9Z)-hexadecenoyloxy]octadecanoic acid
SMILES: C(\CCCCCCCC(=O)OC(CCCCCCCCCCCC(=O)O)CCCCC)=C\CCCCCC
Compound: beta-D-GlcA3S-(1->3)-beta-D-Gal-OMe
SMILES: O([C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O)OS(=O)(=O)O)O)O)C
Compound: beta-D-GlcA3S-(1->3)-beta-D-Gal-OMe(2-)
SMILES: O([C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C([O-])=O)O)OS(=O)(=O)[O-])O)O)C
Compound: 12-(octadecanoyloxy)octadecanoic acid
SMILES: C(CCCCCCCC(=O)OC(CCCCCCCCCCC(=O)O)CCCCCC)CCCCCCCCC
Compound: Na2[beta-D-GlcA3S-(1->3)-beta-D-Gal-OMe]
SMILES: O([C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C([O-])=O)O)OS(=O)(=O)[O-])O)O)C.[Na+].[Na+]
Compound: 13-(octadecanoyloxy)octadecanoic acid
SMILES: C(CCCCCCCC(=O)OC(CCCCCCCCCCCC(=O)O)CCCCC)CCCCCCCCC
Compound: Halaminol A
SMILES: C[C@@H]([C@@H](CCCCCCCCCC=C)O)N
Compound: 2-phenylethanimine
SMILES: C=1C=CC(=CC1)CC=N
Compound: methyl 4-hydroxy-2-oxo-4-phenyl-3-butenoate
SMILES: OC(C1=CC=CC=C1)=CC(=O)C(OC)=O
Compound: 3-benzyl-2-methyl-2-tridecanamine
SMILES: NC(C(CCCCCCCCCC)CC1=CC=CC=C1)(C)C
Compound: 9-(octadecanoyloxy)octadecanoic acid
SMILES: C(CCCCCCCC(=O)OC(CCCCCCCC(=O)O)CCCCCCCCC)CCCCCCCCC
Compound: 3-benzyl-2-methyl-2-pentadecanamine
SMILES: NC(C(CCCCCCCCCCCC)CC1=CC=CC=C1)(C)C
Compound: Helveticosol
SMILES: O[C@@]12C3C([C@@]4([C@](O)(CC3)C[C@@H](O[C@@H]5O[C@@H]([C@@H](O)[C@@H](O)C5)C)CC4)CO)CC[C@@]1(C(CC2)C=6COC(=O)C6)C
Compound: 3-[(1E)-1-Buten-3-yn-1-yl] pyridine
SMILES: C#C/C=C/C1=CN=CC=C1
Compound: 2-hexadecenamide
SMILES: O=C(N)C=CCCCCCCCCCCCCC
Compound: 5-[(9Z)-hexadecenoyloxy]octadecanoic acid
SMILES: C(CCCC(CCCC(=O)O)OC(CCCCCCC/C=C\CCCCCC)=O)CCCCCCCCC
Compound: PA(12:0/20:5(5Z,8Z,11Z,14Z,17Z))
SMILES: [C@](COC(=O)CCCCCCCCCCC)(OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)([H])COP(O)(O)=O
Compound: alpha-[(Z)-2-hexenyl] benzenemethanol
SMILES: OC(C/C=C\CCC)C1=CC=CC=C1
Compound: 5-[(9Z)-octadecenoyloxy]octadecanoic acid
SMILES: C(CCCC(CCCC(=O)O)OC(CCCCCCC/C=C\CCCCCCCC)=O)CCCCCCCCC
Compound: 5,6-epoxy-(8Z,11Z,14Z)-icosatrienoyl-CoA
SMILES: C(CCC)C/C=C\C/C=C\C/C=C\CC1C(CCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O)O1
Compound: 5-dehydro-L-gluconate
SMILES: O[C@H]([C@@H](O)C(=O)CO)[C@H](O)C([O-])=O
Compound: (2xi)-3-deoxy-7-O-phospho-beta-D-threo-hept-6-ulopyranosonic acid
SMILES: OP(=O)(OC[C@]1([C@H]([C@@H](CC(O1)C(=O)O)O)O)O)O
Compound: acetyl phosphate(1-)
SMILES: CC(=O)OP(O)([O-])=O
Compound: 17beta-hydroxy-5alpha-estr-1(10)-en-3-one
SMILES: C1=C2[C@]3(CC[C@]4([C@]([C@@]3(CC[C@]2(CC(C1)=O)[H])[H])(CC[C@@H]4O)[H])C)[H]
Compound: 5-hydroxy-(6E,8Z,11Z,14Z)-icosatetraenoyl-CoA
SMILES: C(=O)(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)CCCC(\C=C\C=C/C/C=C\C/C=C\CCCCC)O
Compound: 12-hydroxy-(5Z,8Z,10E,14Z)-icosatetraenoyl-CoA
SMILES: C(=C/C(C/C=C\CCCCC)O)\C=C/C/C=C\CCCC(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O
Compound: JQ1
SMILES: C(=O)(OC(C)(C)C)C[C@H]1C=2N(C3=C(C(=N1)C4=CC=C(C=C4)Cl)C(=C(S3)C)C)C(=NN2)C
Compound: N-carbamoyl-L-methioninate
SMILES: C(SC)C[C@@H](C(=O)[O-])NC(=O)N
Compound: (S)-5-[2-(methylthio)ethyl]hydantoin
SMILES: [C@H]1(NC(=O)NC1=O)CCSC
Compound: PE(18:1(11Z)/P-18:1(11Z))
SMILES: P(OC[C@@H](COC(CCCCCCCCC/C=C\CCCCCC)=O)O/C=C\CCCCCCCC/C=C\CCCCCC)(=O)(OCC[NH3+])[O-]
Compound: 1-(14-methyl-pentadecanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol
SMILES: C(CCCCCCCCC(C)C)CCCC(OC[C@]([H])(CO)OCCCCCCCCC1CCC2C(C1)C3C2C4C3CC4)=O
Compound: PC(20:3(5Z,8Z,11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
SMILES: C([C@@](COC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: heptadecasphinganine
SMILES: OC[C@@]([C@@](CCCCCCCCCCCCCC)(O)[H])(N)[H]
Compound: myristamide
SMILES: O=C(N)CCCCCCCCCCCCC
Compound: 6-[3]-ladderane-1-hexanol
SMILES: C1CC(CC2C1C3C2C4C3CC4)CCCCCCO
Compound: PC(22:4(7Z,10Z,13Z,16Z)/22:5(4Z,7Z,10Z,13Z,16Z))
SMILES: C([C@@](COC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: (-)jasmonic acid L-phenylalanine
SMILES: O=C1[C@@H]([C@H](CC1)CC(=O)N[C@@H](CC2=CC=CC=C2)C(O)=O)C/C=C\CC
Compound: (+)-Desoxyscalarin
SMILES: C1CC(C2[C@](C1)(C3[C@@](CC2)(C4[C@]([C@H](C3)O)([C@@H]5C(=CC4)CO[C@H]5O)C)C)C)(C)C
Compound: 8-[(1S,2S)-3-oxo-2-{(Z)-pent-2-en-1-yl}cyclopentyl]octanoic acid
SMILES: CC\C=C/C[C@H]1[C@@H](CCCCCCCC(O)=O)CCC1=O
Compound: (5Z,7E)-(1R,2R,3R)-3-(hydroxy-propyl)-19-nor-9,10-seco-5,7-cholestadien-1,3,25-triol
SMILES: C1[C@]2([C@](/C(=C/C=C/3\C[C@H]([C@H]([C@@H](C3)O)CCCO)O)/CC1)(CC[C@@]2([C@H](C)CCCC(C)(C)O)[H])[H])C
Compound: (5Z,7E)-(1S,3R)-1,3-dihydroxy-9,10-seco-5,7,10(19)-cholestatrien-22-one
SMILES: [C@@H]1(C[C@@H](C/C(=C/C=C/2\CCC[C@]3([C@]2(CC[C@@]3([C@@](C(CCC(C)C)=O)(C)[H])[H])[H])C)/C1=C)O)O
Compound: (5Z,7E)-(1S,3R)-21-nor-20-oxa-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol
SMILES: [C@@H]1(C[C@@H](C/C(=C/C=C/2\CCC[C@]3([C@]2(CC[C@]3([H])OCCCC(C)(C)O)[H])C)/C1=C)O)O
Compound: Ecalcidene
SMILES: C/1[C@H](C[C@@H](C(\C1=C/C=C\2/[C@]3([C@](CCC2)([C@](CC3)([C@@](C)(CCC(=O)N4CCCCC4)[H])[H])C)[H])=C)O)O
Compound: (5Z,7E)-(3S)-26,26,26-trifluoro-27-nor-9,10-seco-5,7,10(19)-cholestatriene-3,25-diol
SMILES: C1C[C@@H](C/C(=C/C=C/2\CCC[C@]3([C@]2(CC[C@]3([H])[C@](CCCC(C(F)(F)F)O)([H])C)[H])C)/C1=C)O
Compound: (5Z,7E)-(3S)-3-hydroxy-9,10-seco-5,7,10(19)-cholatrien-24-oic acid
SMILES: C1C[C@@H](C/C(=C/C=C/2\CCC[C@]3([C@]2(CC[C@]3([H])[C@](CCC(O)=O)([H])C)[H])C)/C1=C)O
Compound: (5Z,7E)-9,10-seco-5,7,10(19)-cholestatriene
SMILES: C/1(\[C@]2([C@](CCC1)([C@](CC2)([C@@](CCCC(C)C)(C)[H])[H])C)[H])=C/C=C\3/CCCCC3=C
Compound: 1-O-acetylmaltose
SMILES: CC(=O)OC1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
Compound: (5Z,7E,22E)-(1S,3R)-9,10-seco-5,7,10(19),22-cholestatetraene-1,3-diol
SMILES: [C@@H]1(C[C@@H](C/C(=C/C=C/2\CCC[C@]3([C@]2(CC[C@@]3([C@@](/C=C/CC(C)C)(C)[H])[H])[H])C)/C1=C)O)O
Compound: (7E)-(1S,3R,6R)-6,19-epidioxy-9,10-seco-5(10),7-cholestadiene-1,3-diol
SMILES: [C@@H]1(C[C@@H](C2=C(C1)[C@](OOC2)(/C=C/3\CCC[C@]4([C@]3(CC[C@]4([H])[C@](CCCC(C)C)([H])C)[H])C)[H])O)O
Compound: 1-(11Z-eicosenoyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycerol
SMILES: OC[C@@](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)(OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)[H]
Compound: 1-(14-methyl-pentadecanyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol
SMILES: C(CCCCCCCC(C)C)CCCCCOC[C@]([H])(CO)OCCCCCCCCC1CCC2C(C1)C3C2C4C3CC4
Compound: PC(O-14:1(1E)/0:0)
SMILES: [C@](CO/C=C/CCCCCCCCCCCC)(O)([H])COP(OCC[N+](C)(C)C)([O-])=O
Compound: 15-hydroxy-(5Z,8Z,11Z,13E)-icosatetraenoyl-CoA
SMILES: C(CCC)CC(\C=C\C=C/C/C=C\C/C=C\CCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O)O
Compound: PC(P-17:0/0:0)
SMILES: [C@](CO/C=C\CCCCCCCCCCCCCCC)(O)([H])COP(OCC[N+](C)(C)C)([O-])=O
Compound: PC(P-15:0/0:0)
SMILES: [C@](CO/C=C\CCCCCCCCCCCCC)(O)([H])COP(OCC[N+](C)(C)C)([O-])=O
Compound: 1-(8-[3]-ladderane-octanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol
SMILES: OC[C@](COC(CCCCCCCC1CCC2C(C1)C3C2C4C3CC4)=O)([H])OCCCCCCCCC5CCC6C(C5)C7C6C8C7CC8
Compound: (R)-5-[2-(methylthio)ethyl]hydantoin
SMILES: [C@@H]1(NC(=O)NC1=O)CCSC
Compound: 1-(8-[5]-ladderane-octanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol
SMILES: OC[C@](COC(CCCCCCCC1CC2C3C4C5CCC5C4C3C21)=O)([H])OCCCCCCCCC6CCC7C(C6)C8C7C9C8CC9
Compound: N-carbamoyl-D-methioninate
SMILES: C(SC)C[C@H](C(=O)[O-])NC(=O)N
Compound: PC(18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
SMILES: [C@](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)(OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)([H])COP(OCC[N+](C)(C)C)([O-])=O
Compound: (4Z,7Z,10Z,13Z,16Z,19R,20S)-19,20-epoxydocosapentaenoic acid
SMILES: C(C(O)=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C[C@@H]1[C@H](CC)O1
Compound: 1-(9Z-octadecenyl)-sn-glycero-3-phosphoethanolamine
SMILES: [C@](COCCCCCCCC/C=C\CCCCCCCC)(O)([H])COP(OCCN)(O)=O
Compound: 1,2-di-(9E-octadecenoyl)-sn-glycero-3-phosphoserine
SMILES: O(C[C@H](COP(=O)(OC[C@@H](C(O)=O)N)O)OC(CCCCCCC/C=C/CCCCCCCC)=O)C(CCCCCCC/C=C/CCCCCCCC)=O
Compound: PE(18:3(9Z,12Z,15Z)/18:3(9Z,12Z,15Z))
SMILES: [C@](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)(OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)([H])COP(OCCN)(O)=O
Compound: PC(14:1(9Z)/14:1(9Z))
SMILES: [C@](COC(=O)CCCCCCC/C=C\CCCC)(OC(=O)CCCCCCC/C=C\CCCC)([H])COP(OCC[N+](C)(C)C)([O-])=O
Compound: PG(O-16:0/O-16:0)
SMILES: [C@](COCCCCCCCCCCCCCCCC)(OCCCCCCCCCCCCCCCC)([H])COP(OC[C@](CO)(O)[H])(O)=O
Compound: 1',3'-bis-[1-hexadecanoyl-2-(11Z-octadecenoyl)-sn-glycero-3-phospho]-sn-glycerol
SMILES: P(=O)(OC[C@@](COP(=O)(O)OC[C@@](COC(=O)CCCCCCCCCCCCCCC)(OC(=O)CCCCCCCCC/C=C\CCCCCC)[H])([H])O)(O)OC[C@@](COC(=O)CCCCCCCCCCCCCCC)(OC(=O)CCCCCCCCC/C=C\CCCCCC)[H]
Compound: Chamuvaritin
SMILES: C12=C(C(=C(C(=C1CC3=C(C=CC=C3)O)O)C(CCC4=CC=CC=C4)=O)O)CC5=C(C=CC=C5)O2
Compound: (S)-6-acetamido-3-aminohexanoic acid zwitterion
SMILES: [O-]C(=O)C[C@H](CCCNC(=O)C)[NH3+]
Compound: 16(R)-HETE(1-)
SMILES: O=C(CCC/C=C\C/C=C\C/C=C\C/C=C\[C@@H](CCCC)O)[O-]
Compound: 16(S)-HETE(1-)
SMILES: O=C(CCC/C=C\C/C=C\C/C=C\C/C=C\[C@H](CCCC)O)[O-]
Compound: alpha-D-mannosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol(2-)
SMILES: O(P(OP(O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)NC(=O)C)([O-])=O)([O-])=O)C/C=C(/C)\CC/C=C(/C)\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C
Compound: alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol(2-)
SMILES: O(P(OP(O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)NC(=O)C)([O-])=O)([O-])=O)C/C=C(/C)\CC/C=C(/C)\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C
Compound: alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->3)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFoO[CH2]5CO2Me
SMILES: [C@H]1([C@H]([C@H]([C@@H]([C@H](O1)C)NC([H])=O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)C)NC([H])=O)O)O)O[C@@H]3[C@@H]([C@H](O[C@@H]([C@H]3NC([H])=O)C)O[C@@H]4[C@H](O[C@@H]([C@H]([C@@H]4O)NC([H])=O)C)OCCCCCC(OC)=O)O
Compound: prostaglandin E2 2-glyceryl ester
SMILES: C(\[C@H]1[C@@H](CC([C@@H]1C/C=C\CCCC(OC(CO)CO)=O)=O)O)=C/[C@H](CCCCC)O
Compound: alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->3)-alpha-D-Rhap4NFoO[CH2]5CO2Me
SMILES: [C@H]1([C@H]([C@H]([C@@H]([C@H](O1)C)NC([H])=O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)C)NC([H])=O)O)O)O[C@@H]3[C@@H]([C@H](O[C@@H]([C@H]3NC([H])=O)C)OCCCCCC(OC)=O)O
Compound: alpha-D-Rhap4NFo-(1->3)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFoO[CH2]5CO2Me
SMILES: [C@H]1([C@H]([C@H]([C@@H]([C@H](O1)C)NC([H])=O)O)O)O[C@@H]2[C@@H]([C@H](O[C@@H]([C@H]2NC([H])=O)C)O[C@@H]3[C@H](O[C@@H]([C@H]([C@@H]3O)NC([H])=O)C)OCCCCCC(OC)=O)O
Compound: alpha-D-Rhap4NFo-(1->3)-alpha-D-Rhap4NFoO[CH2]5CO2Me
SMILES: [C@H]1([C@H]([C@H]([C@@H]([C@H](O1)C)NC([H])=O)O)O)O[C@@H]2[C@@H]([C@H](O[C@@H]([C@H]2NC([H])=O)C)OCCCCCC(OC)=O)O
Compound: prostaglandin I2 2-glyceryl ester
SMILES: OCC(CO)OC(CCC/C=C/1\O[C@]2(C[C@H]([C@@H]([C@]2(C1)[H])/C=C/[C@H](CCCCC)O)O)[H])=O
Compound: prostaglandin F2alpha 2-glyceryl ester
SMILES: [C@@H]1(/C=C/[C@@H](O)CCCCC)[C@H]([C@H](C[C@H]1O)O)C/C=C\CCCC(=O)OC(CO)CO
Compound: alpha-D-Rhap2,3Me24NFo-(1->3)-alpha-D-Rhap4NFoO[CH2]5CO2Me
SMILES: [C@H]1([C@H]([C@H]([C@@H]([C@H](O1)C)NC([H])=O)OC)OC)O[C@@H]2[C@@H]([C@H](O[C@@H]([C@H]2NC([H])=O)C)OCCCCCC(OC)=O)O
Compound: (4Z,7Z,10Z,13Z,16Z,19S,20R)-19,20-epoxydocosapentaenoic acid
SMILES: C(C(O)=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C[C@H]1[C@@H](CC)O1
Compound: alpha-D-Rhap2Me4NFo-(1->3)-alpha-D-Rhap4NFoO[CH2]5CO2Me
SMILES: [C@H]1([C@H]([C@H]([C@@H]([C@H](O1)C)NC([H])=O)O)OC)O[C@@H]2[C@@H]([C@H](O[C@@H]([C@H]2NC([H])=O)C)OCCCCCC(OC)=O)O
Compound: 15(S)-HPETE 2-glyceryl ester
SMILES: O=C(CCC/C=C\C/C=C\C\C=C/C=C/[C@H](CCCCC)OO)OC(CO)CO
Compound: alpha-D-Rhap2Me4NFo-(1->2)-alpha-D-Rhap4NFo-(1->3)-alpha-D-Rhap4NFoO[CH2]5CO2Me
SMILES: [C@H]1([C@H]([C@H]([C@@H]([C@H](O1)C)NC([H])=O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)C)NC([H])=O)O)OC)O[C@@H]3[C@@H]([C@H](O[C@@H]([C@H]3NC([H])=O)C)OCCCCCC(OC)=O)O
Compound: acetylsalicylate
SMILES: CC(=O)Oc1ccccc1C([O-])=O
Compound: PC(O-10:0/O-10:0)
SMILES: [C@](COCCCCCCCCCC)(OCCCCCCCCCC)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
Compound: PC(O-10:0/O-12:0)
SMILES: [C@](COCCCCCCCCCC)(OCCCCCCCCCCCC)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
Compound: PE(20:0/20:2(11Z,14Z))
SMILES: [C@](COC(=O)CCCCCCCCCCCCCCCCCCC)(OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)([H])COP(OCCN)(O)=O
Compound: (5Z,11Z,14Z,17Z)-8,9-epoxyicosatetraenoic acid
SMILES: C(\CC)=C\C/C=C\C/C=C\CC1C(C/C=C\CCCC(=O)O)O1
Compound: alpha-D-Manp-(1->3)-alpha-D-Rhap4NFoO[CH2]5CO2Me
SMILES: [C@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@@H]([C@H](O[C@@H]([C@H]2NC([H])=O)C)OCCCCCC(OC)=O)O
Compound: PG(21:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
SMILES: [C@](COC(=O)CCCCCCCCCCCCCCCCCCCC)(OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)([H])COP(OCC(CO)O)(=O)O
Compound: PC(17:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
SMILES: [C@](COC(=O)CCCCCCCCCCCCCCCC)(OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)([H])COP(OCC[N+](C)(C)C)([O-])=O
Compound: PG(17:0/20:4(5Z,8Z,11Z,14Z))
SMILES: [C@](COC(=O)CCCCCCCCCCCCCCCC)(COP(OCC(CO)O)(O)=O)(OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)[H]
Compound: 1-pyrroline-5-carboxylic acid
SMILES: OC(=O)C1CCC=N1
Compound: alpha-D-Manp-(1->2)-alpha-D-Rhap4NFo-(1->3)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFoO[CH2]5CO2Me
SMILES: [C@H]1([C@H]([C@H]([C@@H]([C@H](O1)C)NC([H])=O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@@H]3[C@@H]([C@H](O[C@@H]([C@H]3NC([H])=O)C)O[C@@H]4[C@H](O[C@@H]([C@H]([C@@H]4O)NC([H])=O)C)OCCCCCC(OC)=O)O
Compound: PC(17:0/22:5(7Z,10Z,13Z,16Z,19Z))
SMILES: [C@](COC(=O)CCCCCCCCCCCCCCCC)(OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)([H])COP(OCC[N+](C)(C)C)([O-])=O
Compound: PE(16:0/18:3(9Z,12Z,15Z))
SMILES: [C@](COC(=O)CCCCCCCCCCCCCCC)(OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)([H])COP(OCCN)(O)=O
Compound: alpha-D-Manp-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFoO[CH2]5CO2Me
SMILES: [C@H]1([C@H]([C@H]([C@@H]([C@H](O1)C)NC([H])=O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@@H]3[C@H](O[C@@H]([C@H]([C@@H]3O)NC([H])=O)C)O[C@@H]4[C@H](O[C@@H]([C@H]([C@@H]4O)NC([H])=O)C)O[C@@H]5[C@H](O[C@@H]([C@H]([C@@H]5O)NC([H])=O)C)O[C@@H]6[C@H](O[C@@H]([C@H]([C@@H]6O)NC([H])=O)C)OCCCCCC(OC)=O
Compound: alpha-D-Rhap4[CH2]5NH2-(1->2)-alpha-D-Rhap4NFo-(1->3)-alpha-D-Rhap4NFoOMe
SMILES: [C@H]1([C@H]([C@H]([C@@H]([C@H](O1)C)NC([H])=O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)C)OCCCCCN)O)O)O[C@@H]3[C@@H]([C@H](O[C@@H]([C@H]3NC([H])=O)C)OC)O
Compound: alpha-D-Rhap4[CH2]5NH2-(1->2)-alpha-D-Rhap4NFo-(1->3)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFoOMe
SMILES: [C@H]1([C@H]([C@H]([C@@H]([C@H](O1)C)NC([H])=O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)C)OCCCCCN)O)O)O[C@@H]3[C@@H]([C@H](O[C@@H]([C@H]3NC([H])=O)C)O[C@@H]4[C@H](O[C@@H]([C@H]([C@@H]4O)NC([H])=O)C)OC)O
Compound: (E)-2-(indol-3-yl)-1-thioacetohydroximic acid
SMILES: C1(=CNC2=C1C=CC=C2)C/C(=N\O)/S
Compound: PnC(16:0/18:1(9Z))
SMILES: [C@](COC(=O)CCCCCCCCCCCCCCC)(COP([O-])(=O)CC[N+](C)(C)C)(OC(=O)CCCCCCC/C=C\CCCCCCCC)[H]
Compound: PGF2alpha methyl ether
SMILES: [C@H]1([C@H]([C@H](C[C@H]1O)O)C/C=C\CCCCOC)/C=C/[C@H](CCCCC)O
Compound: PE(18:0/20:2(11Z,14Z))
SMILES: [C@](COC(=O)CCCCCCCCCCCCCCCCC)(OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)([H])COP(OCCN)(O)=O
Compound: PE(18:0/22:1(13Z))
SMILES: [C@](COC(=O)CCCCCCCCCCCCCCCCC)(OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)([H])COP(OCCN)(O)=O
Compound: PT(18:0/18:1(9Z))
SMILES: C([C@]([C@H](OP(O)(=O)OC[C@@](COC(=O)CCCCCCCCCCCCCCCCC)(OC(=O)CCCCCCC/C=C\CCCCCCCC)[H])C)(N)[H])(=O)O
Compound: PS(18:0/19:0)
SMILES: C([C@](COP(O)(=O)OC[C@@](COC(=O)CCCCCCCCCCCCCCCCC)(OC(=O)CCCCCCCCCCCCCCCCCC)[H])(N)[H])(=O)O
Compound: 1-octadecyl-2-(1E-ethenyl)-sn-glycero-3-phosphocholine
SMILES: [C@@H](COCCCCCCCCCCCCCCCCCC)(COP(OCC[N+](C)(C)C)(=O)[O-])OC=C
Compound: PE(14:0/15:0)
SMILES: [C@](COC(=O)CCCCCCCCCCCCC)(OC(=O)CCCCCCCCCCCCCC)([H])COP(OCCN)(O)=O
Compound: alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-2,5-anhydro-D-Man
SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@]5(O[C@]([C@@H]([C@@H](CO)O)O)([H])[C@H](NC(C)=O)[C@@H](O)C5)C(=O)O)O)O)NC(C)=O)O[C@H]6[C@H]([C@H](O[C@H]([C@@H]6O)O[C@H]7[C@@H]([C@H]([C@@H](O[C@@H]7CO)OC[C@H]8O[C@@H]([C@H]([C@@H]8O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O[C@]%10(O[C@]([C@@H]([C@@H](CO)O)O)([H])[C@H](NC(C)=O)[C@@H](O)C%10)C(=O)O)O)O)C=O)O)O)CO)O
Compound: Porrigenin A
SMILES: C1[C@@H]([C@@H](C[C@@]2([C@@H](C[C@@]3([C@](CC[C@]4([C@]3(C[C@H]5[C@@H]4[C@H](C)[C@]6(OC[C@@H](CC6)C)O5)[H])C)([C@@]12C)[H])[H])O)[H])O)O
Compound: 2-hydroxy-4-(methylthio)butanoic acid
SMILES: CSCCC(C(=O)O)O
Compound: 2-oxo-heneicosanoic acid
SMILES: C(O)(=O)C(CCCCCCCCCCCCCCCCCCC)=O
Compound: 4,7,10,13-hexadecatetraenoic acid
SMILES: CCC=CCC=CCC=CCC=CCCC(=O)O
Compound: 6-chloro-2,4-pyrimidinediamine
SMILES: NC=1C=C(Cl)N=C(N)N1
Compound: 4-hydroxycrotonic acid
SMILES: OCC=CC(=O)O
Compound: 4-hydroxy-8(Z)-sphingenine-octaadecanoic acid
SMILES: O[C@@H](C(NC(=O)CCCCCCCCCCCCCCCCC)CO)C(O)CCC/C=C\CCCCCCCCC
Compound: 5-hydroxy-CTP
SMILES: P(OC[C@H]1O[C@@H](N2C=C(O)C(=NC2=O)N)[C@H](O)[C@@H]1O)(OP(OP(O)(O)=O)(O)=O)(O)=O
Compound: 7,8-dihydropterin
SMILES: O=C1N=C(NC=2NCC=NC21)N
Compound: ilomastat
SMILES: C(C(NO)=O)[C@H](C(N[C@H](C(NC)=O)CC=1C=2C(NC1)=CC=CC2)=O)CC(C)C
Compound: 8-keto-7-aminoperlagonic acid
SMILES: OC(=O)CCCCCC(=N)C(=O)C
Compound: Ala-Arg
SMILES: C(=O)([C@@H](N)C)N[C@H](C(=O)O)CCCNC(=N)N
Compound: Ala-Met-Gln-Gln
SMILES: C(=O)([C@@H](N)C)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)N)CCC(=O)N)CCSC
Compound: alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-2,5-anhydro-D-Man
SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@]8(O[C@]([C@@H]([C@@H](CO)O)O)([H])[C@H](NC(C)=O)[C@@H](O)C8)C(=O)O)O)O)NC(C)=O)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O[C@]%10(O[C@]([C@@H]([C@@H](CO)O)O)([H])[C@H](NC(C)=O)[C@@H](O)C%10)C(=O)O)O)O)NC(C)=O)O[C@H]%11[C@H]([C@H](O[C@H]([C@@H]%11O)O[C@H]%12[C@@H]([C@H]([C@@H](O[C@@H]%12CO)OC[C@H]%13O[C@@H]([C@H]([C@@H]%13O[C@H]%14[C@@H]([C@H]([C@H]([C@H](O%14)CO)O)O[C@]%15(O[C@]([C@@H]([C@@H](CO)O)O)([H])[C@H](NC(C)=O)[C@@H](O)C%15)C(=O)O)O)O)C=O)O)O)CO)O
Compound: alpha-D-Fructofuranose beta-D-fructopyranose 1,2:2,1-dianhydride
SMILES: O1[C@]2(OC[C@@]3(OC2)OC[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@H]1CO
Compound: Arg-Asp-Gln-Ser
SMILES: N([C@H](C(=O)N[C@H](C(=O)O)CO)CCC(=O)N)C([C@H](CC(=O)O)NC([C@H](CCCNC(=N)N)N)=O)=O
Compound: Arg-Cys-Ser-Arg
SMILES: N([C@H](C(=O)N[C@H](C(=O)O)CCCNC(=N)N)CO)C([C@H](CS)NC([C@H](CCCNC(=N)N)N)=O)=O