MonarchInit/C3PO huggingface dataset:
Compound: 1-(9Z-octadecenyl)-2-arachidonoyl-sn-glycero-3-phosphate
SMILES: CCCCCCCC\C=C/CCCCCCCCOC[C@H](COP(O)(O)=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: oleocanthal
SMILES: CC=C(C=O)[C@@H](CC=O)CC(=O)OCCc1ccc(O)cc1
Compound: 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oate(1-)
SMILES: C[C@H](CCCC(C)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Compound: 3-phenylpropanoyl-CoA
SMILES: CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCc1ccccc1
Compound: 3-phenylpropanoyl-CoA(4-)
SMILES: CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCc1ccccc1
Compound: alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->3)-L-alpha-D-Hepp-(1->3)-[beta-D-Glcp-(1->4)]-L-alpha-D-Hepp6PEtn-(1->5)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo-(2->6)-lipid A
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@@H](O[C@H]3O[C@H]([C@H](CO)OP(O)(=O)OCCCN)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O[C@H]4O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@]8(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O8)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]7O)[C@H]6NC(C)=O)[C@H](O[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]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C(O)=O)[C@H]1OP(O)(O)=O
Compound: 1,2-dioleoyl-sn-glycero-3-phospho-N-methylethanolamine zwitterion
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH2+]C)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: 1,2-dioleoyl-sn-glycero-3-phospho-N,N-dimethylethanolamine zwitterion
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH+](C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: water blue
SMILES: [Na+].[Na+].[H][N+](C1=CC=C(C=C1)S([O-])(=O)=O)=C1C=CC(C=C1)=C(C1=CC=C(NC2=CC=C(C=C2)S([O-])(=O)=O)C=C1)C1=CC(C)=C(N)C(=C1)S([O-])(=O)=O
Compound: 2,2'-iminodipropanoic acid
SMILES: CC(NC(C)C(O)=O)C(O)=O
Compound: 3-methylindolyl precursor of nosiheptide
SMILES: C\C=C1/NC(=O)[C@@H](NC(=O)c2csc(n2)-c2ccc(nc2-c2csc(n2)[C@H](CSC(=O)c2[nH]c3ccccc3c2C)NC(=O)c2csc(n2)[C@H](CCC(O)=O)NC(=O)c2cnc1s2)-c1nc(cs1)C(=O)NC(=C)C(=O)NC(=C)C(O)=O)[C@@H](C)O
Compound: 3,4-dimethylindolyl precursor of nosiheptide
SMILES: C\C=C1/NC(=O)[C@@H](NC(=O)c2csc(n2)-c2ccc(nc2-c2csc(n2)[C@H](CSC(=O)c2[nH]c3cccc(C)c3c2C)NC(=O)c2csc(n2)[C@H](CCC(O)=O)NC(=O)c2cnc1s2)-c1nc(cs1)C(=O)NC(=C)C(=O)NC(=C)C(O)=O)[C@@H](C)O
Compound: L cluster
SMILES: S1[Fe]23[S]4[Fe]5[S]2[Fe]26S[Fe]78[S]9[Fe]%10[S]%11[Fe]19[C-4]3271[Fe]4(S[Fe]%111[S]8%10)[S]56
Compound: 3-[(2-aminoethyl)thio]-1-azabicyclo[3.2.0]heptan-7-one
SMILES: NCCSC1CC2CC(=O)N2C1
Compound: 3-[(2-aminoethyl)thio]-6-methyl-1-azabicyclo[3.2.0]heptan-7-one
SMILES: CC1C2CC(CN2C1=O)SCCN
Compound: UDP-N-acetylgalactosamine-5,6-ene(2-)
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)C(=C)O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O
Compound: UDP-N-acetyltunicamine-uracil(2-)
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CC(O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O
Compound: oxetanocin A 4-phosphate(2-)
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@H]1CO
Compound: 4beta-hydroxycholesterol
SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: 4beta,7alpha-dihydroxycholesterol
SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: N-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-sn-glycero-3-phosphoethanolamine
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)NCCOP(O)(=O)OC[C@H](O)CO
Compound: 1,2-dihexadecanoyl-sn-glycero-3-phosphoglycerol
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCC
Compound: N-arachidonoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCNC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: monodechloroaminopyrrolnitrin
SMILES: Nc1c(Cl)cccc1-c1cc[nH]c1
Compound: aminopyrrolnitrin
SMILES: Nc1c(Cl)cccc1-c1c[nH]cc1Cl
Compound: 1-decanoyl-2-oleoylglycerol
SMILES: C(CCCCCC)CCC(=O)OCC(CO)OC(CCCCCCC/C=C\CCCCCCCC)=O
Compound: alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-alpha-D-GalpNAc
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]4NC(C)=O)O[C@@H]3CO)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: alpha-D-GalpNAc-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Galp
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](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)O[C@@H]3CO)[C@@H]2O)[C@@H]1NC(C)=O
Compound: N,1,2-trioleoyl-sn-glycero-3-phosphoethanolamine
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)NCCOP(O)(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: N-stearoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine
SMILES: CCCCCCCCCCCCCCCCCC(=O)NCCOP(O)(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp
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]1O[C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O
Compound: N-myristoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine
SMILES: CCCCCCCCCCCCCC(=O)NCCOP(O)(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: N-lauroyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine
SMILES: CCCCCCCCCCCC(=O)NCCOP(O)(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: alpha-L-Fucp-(1->6)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->2)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-alpha-D-Manp-(1->6)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)]-beta-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[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](O)[C@@H]1O
Compound: N-capryl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCNC(=O)CCCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
Compound: N-capryloyl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCNC(=O)CCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
Compound: N-caproyl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCNC(=O)CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
Compound: N-butyryl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCNC(=O)CCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
Compound: (R)-(2-chloro-5-oxo-2,5-dihydro-2-furyl)acetic acid
SMILES: OC(=O)C[C@]1(Cl)OC(=O)C=C1
Compound: (R)-ethylmalonyl-CoA
SMILES: CC[C@H](C(O)=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: UDP-4-dehydro-6-deoxy-alpha-D-glucose
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)n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H](O)C1=O
Compound: D-glucaro-1,4-lactone
SMILES: O[C@@H]([C@H]1OC(=O)[C@H](O)[C@H]1O)C(O)=O
Compound: N,1-dipalmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine
SMILES: CCCCCCCCCCCCCCCC(=O)NCCOP(O)(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
Compound: 5alpha-androstane-3beta,7alpha,17beta-triol
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@H](O)C[C@H]1C[C@@H](O)CC[C@]31C
Compound: N,1-dipalmitoyl-sn-glycero-3-phosphoethanolamine
SMILES: CCCCCCCCCCCCCCCC(=O)NCCOP(O)(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCC
Compound: 5alpha-androstane-3beta,6alpha,17beta-triol
SMILES: C[C@]12CC[C@H]3[C@@H](C[C@H](O)[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2O
Compound: androst-5-ene-3beta,7alpha,17beta-triol
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@H](O)C=C1C[C@@H](O)CC[C@]31C
Compound: (6S)-5,6,7,8-tetrahydropteroic acid
SMILES: Nc1nc2NC[C@H](CNc3ccc(cc3)C(O)=O)Nc2c(=O)[nH]1
Compound: (3beta,5alpha,7alpha)-3,7-dihydroxyandrostan-17-one
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)[C@H](O)C[C@H]1C[C@@H](O)CC[C@]31C
Compound: 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,5-bisphosphate)
SMILES: CCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H]1O)OC(=O)CCCCCCC
Compound: alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-[alpha-L-Fucp-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)]-beta-D-GlcpNAc-(1->3)]-beta-D-Galp-(1->4)-D-Glcp
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](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO[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)O[C@@H](O[C@@H]4[C@@H](CO)OC(O)[C@H](O)[C@H]4O)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: CDP-1-stearoyl-2-arachidonoyl-sn-glycerol
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: CDP-1-palmitoyl-2-arachidonoyl-sn-glycerol
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-alpha-D-GalpNAcp
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](NC(C)=O)[C@H](OC[C@H]3O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@H]3O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O
Compound: CDP-1,2-diarachidonoyl-sn-glycerol
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: CDP-1-stearoyl-2-linoleoyl-sn-glycerol
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
Compound: CDP-1-stearoyl-2-oleoyl-sn-glycerol
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: CDP-1-stearoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-sn-glycerol
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
Compound: CDP-1,2-dilinoleoyl-sn-glycerol
SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
Compound: CDP-1,2-dioleoyl-sn-glycerol
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: p-nitrophenyl butyrate
SMILES: CCCC(=O)Oc1ccc(cc1)[N+]([O-])=O
Compound: alpha-L-Fucp-(1->2)-beta-D-Galp6S-(1->3)-beta-D-GlcpNAc6S
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](COS(O)(=O)=O)O[C@H]2O[C@H]2[C@H](O)[C@@H](COS(O)(=O)=O)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: beta-D-GalpNAc-(1->4)-D-GlcpNAc6S
SMILES: CC(=O)N[C@H]1C(O)O[C@H](COS(O)(=O)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O
Compound: alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->6)-D-GalpNAc
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](OC[C@H]4OC(O)[C@H](NC(C)=O)[C@@H](O)[C@H]4O)[C@@H]3NC(C)=O)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc-(1->2)-alpha-D-Manp
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O[C@@H]3[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: protodioscin
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[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)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: 2,3-dehydrobehenoyl-CoA
SMILES: CCCCCCCCCCCCCCCCCCCC=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-octanoylsphingosine 1-phosphate
SMILES: CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP(O)(O)=O)NC(=O)CCCCCCC
Compound: N-oleoylsphingosine 1-phosphate
SMILES: CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP(O)(O)=O)NC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-D-Glcp
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]5[C@H](O)[C@@H](O)[C@H](O[C@H]6[C@H](O)[C@@H](O)C(O)O[C@@H]6CO)O[C@@H]5CO)[C@@H]4O)[C@@H]3NC(C)=O)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: 2-allyl-1-hydroxy-9,10-anthraquinone
SMILES: Oc1c(CC=C)ccc2C(=O)c3ccccc3C(=O)c12
Compound: 3-dehydrocarnityl CoA
SMILES: CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)C[N+](C)(C)C
Compound: alpha-Neup5Gc-(2->8)-alpha-Neup5Gc-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc
SMILES: CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(=O)CO)[C@@H](O5)[C@H](O)[C@@H](CO)O[C@@]5(C[C@H](O)[C@@H](NC(=O)CO)[C@@H](O5)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O
Compound: N,N,N-trimethylglycyl-CoA
SMILES: CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[N+](C)(C)C
Compound: (Z)-hex-3-enoyl-CoA
SMILES: CC\C=C/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: Protoemetine
SMILES: CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1CC=O
Compound: alpha-Neup5Gc-(2->8)-alpha-Neup5Gc-(2->6)-beta-D-Galp-(1->4)-D-GlcpNAc
SMILES: CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@@]3(C[C@H](O)[C@@H](NC(=O)CO)[C@@H](O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(=O)CO)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O
Compound: N-isopropyl-L-glutamine
SMILES: CC(C)NC(=O)CC[C@H](N)C(O)=O
Compound: beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-[beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-alpha-D-Manp-(1->6)-[beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc
SMILES: CC(=O)N[C@H]1C(O)O[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]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7NC(C)=O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[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]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6NC(C)=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]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6NC(C)=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]1O
Compound: beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->3)-[beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-alpha-D-GalpNAc
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](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@H]3O[C@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H]3O)O[C@@H]2CO)[C@@H]1O
Compound: N-(gamma-L-glutamyl)-L-alaninol
SMILES: C[C@@H](CO)NC(=O)CC[C@H](N)C(O)=O
Compound: 4-amino-5-formamidomethyl-2-methylpyrimidine
SMILES: Cc1ncc(CNC=O)c(N)n1
Compound: beta-D-GalpNAc-(1->3)-beta-D-GlcpNAc
SMILES: CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O
Compound: 11-deoxy-beta-rhodomycin
SMILES: CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O)[C@H](C)O2)N(C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1O
Compound: beta-D-GlcpA3S-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp
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]3O[C@@H]([C@@H](O)[C@H](OS(O)(=O)=O)[C@H]3O)C(O)=O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@@H]1O
Compound: 4-pregnen-3beta-ol-20-one
SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: Protogracillin
SMILES: C[C@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4-phosphate)
SMILES: [C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)OP(O)(=O)O)O)O)OP(OC[C@@H](COC(=O)CCCCCCC)OC(=O)CCCCCCC)(=O)O)O
Compound: epivancomycin
SMILES: CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C(O)=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)(N)[C@@H](O)[C@H](C)O1)c(Cl)c2
Compound: 3-methyl-2-indolic acid
SMILES: Cc1c([nH]c2ccccc12)C(O)=O
Compound: 4-pregnen-3beta,20alpha-diol
SMILES: C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: glutathione S-sulfinate
SMILES: N[C@@H](CCC(=O)N[C@@H](CSS(O)=O)C(=O)NCC(O)=O)C(O)=O
Compound: cobalt(II)-factor IV
SMILES: CC1OC(=O)C[C@@]2(C)[C@H](CCC(O)=O)C3=CC4=[N+]5C(=CC6=[N+]7C(=CC8=[N+]9C(=C(CC(O)=O)[C@@]8(C)CCC(O)=O)C12N3[Co--]579)C(CCC(O)=O)=C6CC(O)=O)[C@@H](CCC(O)=O)[C@]4(C)CC(O)=O
Compound: (2R,3S)-2,7-dihydroxy-4'-methoxyisoflavanone
SMILES: COc1ccc(cc1)[C@H]1[C@H](O)Oc2cc(O)ccc2C1=O
Compound: 9alpha-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oyl-CoA
SMILES: C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(O)CC[C@]12C)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-methyl-L-tryptophan zwitterion
SMILES: Cc1[nH]c2ccccc2c1C[C@H]([NH3+])C([O-])=O
Compound: 9alpha-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-oyl-CoA
SMILES: C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(O)CC[C@]12C)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: 9alpha-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-oic acid
SMILES: C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(O)CC[C@]12C)C(O)=O
Compound: 3-oxo-23,24-bisnorchola-1,4-dien-22-oic acid
SMILES: C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)C(O)=O
Compound: 9alpha-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oic acid
SMILES: C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(O)CC[C@]12C)C(O)=O
Compound: 2,4-dihydroxy-5-methyl-6-oxo-2,4-hexadienoic acid
SMILES: [H]C(=O)C(C)=C(O)C([H])=C(O)C(O)=O
Compound: (9Z,12Z)-hexadeca-9,12,15-trienoyl-CoA(4-)
SMILES: CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCC\C=C/C\C=C/CC=C
Compound: (1R,2S)-1-(S-L-cysteinyl)-2-hydroxypropylphosphonate
SMILES: C[C@H](O)[C@@H](SC[C@H](N)C(O)=O)P(O)(O)=O
Compound: [(1R,2S)-2-hydroxy-1-thiopropyl]phosphonic acid
SMILES: C[C@H](O)[C@@H](S)P(O)(O)=O
Compound: (1S,2S)-1,2-dihydroxypropylphosphonic acid
SMILES: C[C@H](O)[C@@H](O)P(O)(O)=O
Compound: (1S,2S)-1,2-dihydroxypropylphosphonate(2-)
SMILES: C[C@H](O)[C@@H](O)P([O-])([O-])=O
Compound: (14Z)-hexadecenoyl-CoA(4-)
SMILES: C\C=C/CCCCCCCCCCCCC(=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: (14E)-hexadecenoyl-CoA(4-)
SMILES: C\C=C\CCCCCCCCCCCCC(=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: (E)-3-tosylacrylonitrile
SMILES: Cc1ccc(cc1)S(=O)(=O)\C=C\C#N
Compound: 1-(methylthio)ribulose 5-phosphate
SMILES: CSCC(=O)[C@H](O)[C@H](O)COP(O)(O)=O
Compound: (2R)-2-hydroxytetradecanoic acid
SMILES: CCCCCCCCCCCC[C@@H](O)C(O)=O
Compound: (3S)-isoflavanone
SMILES: O=C1[C@H](COc2ccccc12)c1ccccc1
Compound: 5-amino-5-(4-hydroxybenzyl)-6-(D-ribitylimino)-5,6-dihydrouracil
SMILES: NC1(Cc2ccc(O)cc2)C(=O)NC(=O)N\C1=N\C[C@H](O)[C@H](O)[C@H](O)CO
Compound: (2S)-2-hydroxytetradecanoic acid
SMILES: C(CCCCCCCC)CCC[C@@H](C(=O)O)O
Compound: cis-3-octenoyl-CoA
SMILES: CCCC\C=C/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: Protoveratrine A
SMILES: CC[C@@H](C)C(=O)O[C@H]1[C@H](O)[C@H]2[C@@H](CN3C[C@@H](C)CC[C@H]3[C@@]2(C)O)[C@@H]2C[C@@]34O[C@@]5(O)[C@@H]([C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]3[C@]12O)[C@]4(C)CC[C@@H]5OC(=O)[C@@](C)(O)CC
Compound: (6Z,9Z,11E)-octadecatrienoyl-CoA
SMILES: CCCCCC\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: 2-methylpentadec-2-enoyl-CoA
SMILES: CCCCCCCCCCCCC=C(C)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: alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-Fucp-(1->3)]-beta-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: beta-D-Galp3S-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc6S
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](COS(O)(=O)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: alpha-L-Fucp-(1->2)-beta-D-Galp6S-(1->4)-beta-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](COS(O)(=O)=O)O[C@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O
Compound: alpha-L-Fucp-(1->2)-beta-D-Galp6S-(1->4)-beta-D-Glcp6S
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](COS(O)(=O)=O)O[C@H]2O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: Protoveratrine B
SMILES: CC[C@@H](C)C(=O)O[C@H]1[C@H](O)[C@H]2[C@@H](CN3C[C@@H](C)CC[C@H]3[C@@]2(C)O)[C@@H]2C[C@@]34O[C@@]5(O)[C@@H]([C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]3[C@]12O)[C@]4(C)CC[C@@H]5OC(=O)[C@@](C)(O)[C@@H](C)O
Compound: (11E,13Z)-octadecadienoyl-CoA
SMILES: CCCC\C=C/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: (5Z,11E)-octadecadienoyl-CoA
SMILES: CCCCCC\C=C\CCCC\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)n1cnc2c(N)ncnc12
Compound: (6Z,11E)-octadecadienoyl-CoA
SMILES: CCCCCC\C=C\CCC\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: Protoverine
SMILES: C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@@]45O[C@@]6(O)[C@@H]([C@@H](O)[C@@H](O)[C@H]4[C@]3(O)[C@@H](O)[C@H](O)[C@@H]1[C@]2(C)O)[C@]5(C)CC[C@@H]6O
Compound: (3E)-nonenoyl-CoA
SMILES: CCCCC\C=C\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: 1,2-dioleoyl-sn-glycero-3-phospho-N-methylethanolamine
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCNC)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: 1,2-dioleoyl-sn-glycero-3-phospho-N,N-dimethylethanolamine
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: UDP-N-acetylgalactosamine-5,6-ene
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)C(=C)O[C@@H]1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O
Compound: UDP-N-acetyltunicamine-uracil
SMILES: CC(=O)N[C@H]1[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)O[C@H](CC(O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
Compound: ivabradine
SMILES: COc1cc2C[C@H](CN(C)CCCN3CCc4cc(OC)c(OC)cc4CC3=O)c2cc1OC
Compound: BNPS-skatole
SMILES: CC1(Br)C(Sc2ccccc2[N+]([O-])=O)=Nc2ccccc12
Compound: ivabradine hydrochloride
SMILES: Cl.COc1cc2C[C@H](CN(C)CCCN3CCc4cc(OC)c(OC)cc4CC3=O)c2cc1OC
Compound: protriptyline
SMILES: CNCCCC1c2ccccc2C=Cc2ccccc12
Compound: D-arabinofuranose 5-phosphate(2-)
SMILES: OC1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O
Compound: ivabradine(1+)
SMILES: COc1cc2C[C@H](C[NH+](C)CCCN3CCc4cc(OC)c(OC)cc4CC3=O)c2cc1OC
Compound: edoxaban
SMILES: CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)Nc2ccc(Cl)cn2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1
Compound: edoxaban tosylate hydrate
SMILES: O.Cc1ccc(cc1)S(O)(=O)=O.CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)Nc2ccc(Cl)cn2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1
Compound: edoxaban tosylate
SMILES: Cc1ccc(cc1)S(O)(=O)=O.CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)Nc2ccc(Cl)cn2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1
Compound: edoxaban(1+)
SMILES: [H+].CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)Nc2ccc(Cl)cn2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1
Compound: isavuconazonium sulfate
SMILES: OS([O-])(=O)=O.CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)[n+]1cnn(C[C@@](O)([C@@H](C)c2nc(cs2)-c2ccc(cc2)C#N)c2cc(F)ccc2F)c1
Compound: isavuconazonium
SMILES: CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)[n+]1cnn(C[C@@](O)([C@@H](C)c2nc(cs2)-c2ccc(cc2)C#N)c2cc(F)ccc2F)c1
Compound: isavuconazole
SMILES: C[C@@H](c1nc(cs1)-c1ccc(cc1)C#N)[C@](O)(Cn1cncn1)c1cc(F)ccc1F
Compound: protriptyline hydrochloride
SMILES: [Cl-].[H][N+]([H])(C)CCCC1c2ccccc2C=Cc2ccccc12
Compound: eluxadoline
SMILES: COc1ccc(CN([C@@H](C)c2nc(c[nH]2)-c2ccccc2)C(=O)[C@@H](N)Cc2c(C)cc(cc2C)C(N)=O)cc1C(O)=O
Compound: L-homocarnosine
SMILES: NCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(O)=O
Compound: avibactam sodium
SMILES: [Na+].NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS([O-])(=O)=O
Compound: butyl octadecanoate
SMILES: CCCCCCCCCCCCCCCCCC(=O)OCCCC
Compound: avibactam
SMILES: NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(O)(=O)=O
Compound: 3-deoxy-alpha-D-manno-2-octulosonate-8-phosphate(3-)
SMILES: O[C@H](COP([O-])([O-])=O)[C@H]1O[C@](O)(C[C@@H](O)[C@H]1O)C([O-])=O
Compound: 3-deoxy-alpha-D-manno-oct-2-ulosonate
SMILES: OC[C@@H](O)[C@H]1O[C@](O)(C[C@@H](O)[C@H]1O)C([O-])=O
Compound: CMP-3-deoxy-beta-D-manno-octulosonate(2-)
SMILES: Nc1ccn([C@@H]2O[C@H](COP([O-])(=O)O[C@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H]2O)c(=O)n1
Compound: avibactam(1-)
SMILES: NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS([O-])(=O)=O
Compound: Provincialin
SMILES: C\C=C(/CO)C(=O)OC\C(=C/CO)C(=O)O[C@@H]1C\C(C)=C\C[C@H](OC(C)=O)\C(C)=C/[C@H]2OC(=O)C(=C)[C@H]12
Compound: panobinostat
SMILES: Cc1[nH]c2ccccc2c1CCNCc1ccc(\C=C\C(=O)NO)cc1
Compound: panobinostat lactate
SMILES: CC(O)C(O)=O.Cc1[nH]c2ccccc2c1CCNCc1ccc(\C=C\C(=O)NO)cc1
Compound: panobinostat(1+)
SMILES: Cc1[nH]c2ccccc2c1CC[NH2+]Cc1ccc(\C=C\C(=O)NO)cc1
Compound: palbociclib
SMILES: CC(=O)c1c(C)c2cnc(Nc3ccc(cn3)N3CCNCC3)nc2n(C2CCCC2)c1=O
Compound: lenvatinib
SMILES: C=1(C(=CC2=C(C1)N=CC=C2OC3=CC(=C(C=C3)NC(NC4CC4)=O)Cl)C(N)=O)OC
Compound: lenvatinib mesylate
SMILES: C=1(C(=CC2=C(C1)N=CC=C2OC3=CC(=C(C=C3)NC(NC4CC4)=O)Cl)C(N)=O)OC.S(=O)(=O)(C)O
Compound: sangivamycin
SMILES: NC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12
Compound: lenvatinib(1+)
SMILES: C=1(C(=CC2=C(C1)[NH+]=CC=C2OC3=CC(=C(C=C3)NC(NC4CC4)=O)Cl)C(N)=O)OC
Compound: 2,2-Dimethyl-8-prenylchromene 6-carboxylic acid
SMILES: CC(C)=CCc1cc(cc2C=CC(C)(C)Oc12)C(O)=O
Compound: prunetin
SMILES: COc1cc(O)c2c(c1)occ(-c1ccc(O)cc1)c2=O
Compound: 5-hydroxy-2,4-dioxopentanoate
SMILES: OCC(=O)CC(=O)C([O-])=O
Compound: 5-(3-carboxy-3-oxoprop-1-en-1-yl)-4-hydroxy-6-oxo-1,6-dihydropyridine-2-carboxylate
SMILES: OC(=O)C(=O)\C=C\c1c(O)cc([nH]c1=O)C([O-])=O
Compound: 5-(2'-formylethyl)-4,6-dihydroxypicolinate
SMILES: Oc1cc([nH]c(=O)c1CCC=O)C([O-])=O
Compound: 5-(2'-carboxyethyl)-4,6-dihydroxypicolinic acid
SMILES: OC(=O)CCc1c(O)cc([nH]c1=O)C(O)=O
Compound: 5-(3'-carboxy-3'-oxopropyl)-4,6-dihydroxypicolinic acid
SMILES: OC(=O)C(=O)CCc1c(O)cc([nH]c1=O)C(O)=O
Compound: 6-oxo-2-hydroxy-7-(4'-chlorophenyl)-3,8,8-trichloroocta-2E,4E,7E-trienoic acid
SMILES: OC(=O)C(\O)=C(/Cl)\C=C\C(=O)C(=C(Cl)Cl)c1ccc(Cl)cc1
Compound: bohemine
SMILES: CC(C)n1cnc2c(NCc3ccccc3)nc(NCCCO)nc12
Compound: Pseudoaconitine
SMILES: CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4C1[C@@]3([C@@H]1C[C@@]3(O)[C@H](OC(=O)c5ccc(OC)c(OC)c5)[C@@H]1[C@@]4(C[C@@H]3OC)OC(C)=O)[C@H](C[C@H]2O)OC
Compound: oxetanocin A 4-(dihydrogen phosphate)
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@H]1CO
Compound: oxetanocin A
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@H]1CO
Compound: 2-hydroxytestosterone
SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C(O)C[C@]34C)[C@@H]1CC[C@@H]2O
Compound: 3,22-dioxochol-4-en-24-oyl-CoA(4-)
SMILES: C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=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: GDP-N,N'-diacetylbacillosamine(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](NC(C)=O)[C@@H](O)[C@@H]1NC(C)=O
Compound: 3beta-hydroxychola-5,20(22)-dien-24-oyl-CoA(4-)
SMILES: CC(=CCC(=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)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: 3beta-hydroxychol-5-en-24-oyl-CoA(4-)
SMILES: C[C@H](CCC(=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)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: pseudobaptigenin
SMILES: Oc1ccc2c(c1)occ(-c1ccc3OCOc3c1)c2=O
Compound: 20-methyl-3-oxopregna-4,17-dien-21-oyl-CoA(4-)
SMILES: CC(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)=C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: (9R,10S)-9(10)-EpOME
SMILES: CCCCC\C=C/C[C@@H]1O[C@@H]1CCCCCCCC(O)=O
Compound: 17-hydroxy-3-oxopregn-4-en-20-carboxy-CoA(4-)
SMILES: C[C@H](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)C1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: Pseudoconhydrine
SMILES: CCC[C@H]1CC[C@H](O)CN1
Compound: (2E)-hexadecenoylcarnitine
SMILES: CCCCCCCCCCCCC\C=C\C(=O)OC(CC([O-])=O)C[N+](C)(C)C
Compound: 3beta-hydroxychola-5,22-dien-24-oyl-CoA(4-)
SMILES: C(/C=C/[C@]([C@@]1([C@]2(CC[C@@]3([C@]4(CC[C@@H](CC4=CC[C@]3([C@@]2(CC1)[H])[H])O)C)[H])C)[H])(C)[H])(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]5O[C@@H](N6C=7C(=C(N=CN7)N)N=C6)[C@@H]([C@@H]5OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O
Compound: (9E)-octadec-9-enoylcarnitine
SMILES: O(C(CCCCCCC/C=C/CCCCCCCC)=O)C(CC(=O)[O-])C[N+](C)(C)C
Compound: pseudoephedrine hydrochloride
SMILES: [H+].[Cl-].CN[C@@H](C)[C@@H](O)c1ccccc1
Compound: 3-hydroxyoctanoyl-CoA(4-)
SMILES: 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: 3-hydroxydecanoyl-CoA(4-)
SMILES: 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-methyl-3-oxopalmitoyl-CoA(4-)
SMILES: CCCCCCCCCCCCCC(=O)C(C)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: 18-hydroxyoleoyl-CoA(4-)
SMILES: CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCC\C=C/CCCCCCCCO
Compound: O-acetyl-D-carnitine
SMILES: CC(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C
Compound: 18-hydroxyoctadecanoate
SMILES: OCCCCCCCCCCCCCCCCCC([O-])=O
Compound: O-malonyl-D-carnitine
SMILES: C[N+](C)(C)C[C@H](CC([O-])=O)OC(=O)CC(O)=O
Compound: O-pivaloylcarnitine
SMILES: CC(C)(C)C(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C
Compound: Pseudohypericin
SMILES: Cc1cc(O)c2c3c1c1c(CO)cc(O)c4c1c1c5c(c(O)cc(O)c5c4=O)c4c(O)cc(O)c(c4c31)c2=O
Compound: O-valeroylcarnitine
SMILES: CCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C
Compound: O-octanoyl-D-carnitine
SMILES: CCCCCCCC(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C
Compound: 18-hydroxyoleoyl-CoA
SMILES: CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCC\C=C/CCCCCCCCO
Compound: ethyl hexanoate
SMILES: CCCCCC(=O)OCC
Compound: aldehydo-L-talose
SMILES: OC[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C=O
Compound: L-talopyranose
SMILES: OC[C@@H]1OC(O)[C@H](O)[C@H](O)[C@@H]1O
Compound: Pseudoivalin
SMILES: CC1=C2CC[C@@](C)(O)[C@@H]2C[C@H]2[C@@H](C1)OC(=O)C2=C
Compound: L-idopyranose
SMILES: OC[C@@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: abietatriene
SMILES: CC(C)c1ccc2c(CC[C@H]3C(C)(C)CCC[C@]23C)c1
Compound: 5-hydroxyconiferyl alcohol
SMILES: COc1cc(C=CCO)cc(O)c1O
Compound: pseudopelletierine
SMILES: CN1[C@H]2CCC[C@@H]1CC(=O)C2
Compound: caffeyl alcohol
SMILES: OCC=Cc1ccc(O)c(O)c1
Compound: (24S,25)-dihydroxycholesterol
SMILES: C[C@H](CC[C@H](O)C(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: (24S,26)-dihydroxycholesterol
SMILES: CC(CO)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: O-propenoyl-D-carnitine
SMILES: C[N+](C)(C)C[C@H](CC([O-])=O)OC(=O)C=C
Compound: (E)-p-coumaroylagmatine(1+)
SMILES: NC(=[NH2+])NCCCCNC(=O)\C=C\c1ccc(O)cc1
Compound: Pseudopurpurin
SMILES: OC(=O)c1c(O)c(O)c2C(=O)c3ccccc3C(=O)c2c1O
Compound: (E)-p-coumaroylagmatine
SMILES: NC(=N)NCCCCNC(=O)\C=C\c1ccc(O)cc1
Compound: O-glutaconylcarnitine
SMILES: C[N+](C)(C)CC(CC([O-])=O)OC(=O)\C=C\CC(O)=O
Compound: (Z)-p-coumaroylagmatine(1+)
SMILES: NC(=[NH2+])NCCCCNC(=O)\C=C/c1ccc(O)cc1
Compound: O-pimelylcarnitine
SMILES: C[N+](C)(C)CC(CC([O-])=O)OC(=O)CCCCCC(O)=O
Compound: (Z)-p-coumaroylagmatine
SMILES: NC(=N)NCCCCNC(=O)\C=C/c1ccc(O)cc1
Compound: N-[(11Z)-octadecenoyl]-sphingosine-1-phosphocholine
SMILES: CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCC\C=C/CCCCCC
Compound: 4beta,24S-dihydroxycholesterol
SMILES: CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: 1,2-di-O-pentadecanoyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC
Compound: 1-stearoyl-2-myristoyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC
Compound: 1-myristoyl-2-stearoyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C
Compound: 4-hydroxy-3-methoxycinnamoylagmatine
SMILES: COc1cc(C=CC(=O)NCCCCNC(N)=N)ccc1O
Compound: 1-[(9Z)-octadecenoyl]-2-tetradecanoyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C
Compound: (Z)-4-hydroxy-3-methoxycinnamoylagmatine
SMILES: COc1cc(\C=C/C(=O)NCCCCNC(N)=N)ccc1O
Compound: 1-tetradecanoyl-2-[(9Z,12Z)-octadecadienoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
Compound: 1-tetradecanoyl-2-[(9Z,12Z,15Z)-octadecatrienoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC
Compound: (25R)-3beta-hydroxycholest-5-en-26-al
SMILES: C[C@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C=O
Compound: 1-octadecanoyl-2-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCC
Compound: (25R)-3beta-hydroxycholest-5-en-26-oate
SMILES: C[C@H](CCC[C@@H](C)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: 1-[(9Z,12Z)-octadecadienoyl]-2-hexadecanoyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP([O-])(=O)OCC[N+](C)(C)C
Compound: 1-[(9Z)-octadecenoyl]-2-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCC
Compound: 1-hexadecanoyl-2-[(6Z,9Z,12Z,15Z)-octadecatetraenoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC
Compound: 1-tetradecanoyl-2-[(5Z,8Z,11Z,14Z)-eicosatetraenoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: 1-docosanoyl-2-tetradecanoyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC
Compound: 1-tetradecanoyl-2-docosanoyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C
Compound: 1-octadecanoyl-2-[(11Z)-octadecenoyl]-sn-glycerophosphochlonine
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/CCCCCC
Compound: 1-[(11Z)-octadecenoyl]-2-octadecanoyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)COP([O-])(=O)OCC[N+](C)(C)C
Compound: 1-[(9Z,12Z)-octadecadienoyl]-2-octadecanoyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP([O-])(=O)OCC[N+](C)(C)C
Compound: (25R)-4beta,26-dihydroxycholesterol
SMILES: C[C@@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: 1,2-di-[(11Z)-octadecenoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/CCCCCC
Compound: (25R)-3beta,4beta-dihydroxycholest-5-en-26-al
SMILES: C[C@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C=O
Compound: (25R)-3beta,4beta-dihydroxycholest-5-en-26-oate(1-)
SMILES: C[C@H](CCC[C@@H](C)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: 1-octadecanoyl-2-[(6Z,9Z,12Z)-octadecatrienoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC
Compound: 1-hexadecanoyl-2-[(5Z,8Z,11Z)-icosatrienoyl]-sn-glycero-3-phosphocholine
SMILES: [C@@H](COC(CCCCCCCCCCCCCCC)=O)(COP(OCC[N+](C)(C)C)(=O)[O-])OC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O
Compound: psicofuranin
SMILES: [C@]1(N2C3=C(C(=NC=N3)N)N=C2)(O[C@H](CO)[C@H]([C@H]1O)O)CO
Compound: (11Z)-hexadec-11-enoyl-CoA(4-)
SMILES: CCCC\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: 1-hexadecanoyl-2-[(8Z,11Z,14Z)-eicosatrienoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC
Compound: (10E,12Z)-hexadecadienoyl-CoA(4-)
SMILES: CCC\C=C/C=C\CCCCCCCCC(=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-[(6Z,9Z,12Z)-octadecatrienoyl]-2-[(9Z)-octadecenoyl]-snglycero-3-phosphocholine
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)COP([O-])(=O)OCC[N+](C)(C)C
Compound: 4-aminoazobenzene-3,4'-disulfonic acid
SMILES: Nc1ccc(cc1S(O)(=O)=O)\N=N\c1ccc(cc1)S(O)(=O)=O
Compound: 4-aminoazobenzene-3,4'-disulfonate
SMILES: Nc1ccc(cc1S([O-])(=O)=O)\N=N\c1ccc(cc1)S([O-])(=O)=O
Compound: fast yellow
SMILES: [Na+].[Na+].Nc1ccc(cc1S([O-])(=O)=O)\N=N\c1ccc(cc1)S([O-])(=O)=O
Compound: 1-[(9Z,12Z,15Z)-octadecatrienoyl]-2-[(9Z)-octadecenoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP([O-])(=O)OCC[N+](C)(C)C
Compound: 2-methyl-L-tryptophan
SMILES: Cc1[nH]c2ccccc2c1C[C@H](N)C(O)=O
Compound: psilocin
SMILES: CN(C)CCc1c[nH]c2cccc(O)c12
Compound: 1-[(9Z)-octadecenoyl]-2-[(6Z,9Z,12Z)-octadecatrienoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC
Compound: 5alpha-cholesta-8,14-dien-3beta-ol
SMILES: CC(C)CCC[C@@H](C)[C@H]1CC=C2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3
Compound: (9Z,12Z)-hexadeca-9,12,15-trienoyl-CoA
SMILES: CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCC\C=C/C\C=C/CC=C
Compound: 1-[(9Z)-octadecenoyl]-2-[(9Z,12Z,15Z)-octadecatrienoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC
Compound: 1-octadecanoyl-2-[(6Z,9Z,12Z,15Z)-octadecatetraenoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC
Compound: (5Z,9Z,12Z,15Z)-octadecatetraenoic acid
SMILES: CC\C=C/C\C=C/C\C=C/CC\C=C/CCCC(O)=O
Compound: (5Z,9Z,12Z)-octadecatrienoic acid
SMILES: CCCCC\C=C/C\C=C/CC\C=C/CCCC(O)=O
Compound: 1-hexadecanoyl-2-[(5Z,8Z,11Z,14Z,17Z)-icosapentaenoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
Compound: alpha-L-Fucp-(1->2)-beta-D-Galp6S-(1->4)-beta-D-Glcp
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](COS(O)(=O)=O)O[C@H]2O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O
Compound: psilocybin
SMILES: CN(C)CCc1c[nH]c2cccc(OP(O)(O)=O)c12
Compound: (4Z)-hexadecenoic acid
SMILES: CCCCCCCCCCC\C=C/CCC(O)=O
Compound: (9Z,12E)-octadecadienoic acid
SMILES: CCCCC\C=C\C\C=C/CCCCCCCC(O)=O
Compound: (9Z,12E)-hexadecadienoic acid
SMILES: CCC\C=C\C\C=C/CCCCCCCC(O)=O
Compound: (14Z)-hexadecenoyl-CoA
SMILES: C\C=C/CCCCCCCCCCCCC(=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: (14E)-hexadecenoyl-CoA
SMILES: C\C=C\CCCCCCCCCCCCC(=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: (7alpha,22R)-dihydroxycholesterol
SMILES: CC(C)CC[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: (24S,25)-epoxy-7alpha-hydroxycholesterol
SMILES: C[C@H](CC[C@@H]1OC1(C)C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: (7Z,10Z)-hexadecadienoic acid
SMILES: CCCCC\C=C/C\C=C/CCCCCC(O)=O
Compound: (8E,10E,12Z)-octadecatrienoic acid
SMILES: CCCCC\C=C/C=C/C=C/CCCCCCC(O)=O
Compound: ammonium nickel sulfate hexahydrate
SMILES: [NH4+].[NH4+].O.O.O.O.O.O.[Ni++].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O
Compound: ammonium nickel sulfate
SMILES: [NH4+].[NH4+].[Ni++].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O
Compound: barium chloride dihydrate
SMILES: O.O.[Cl-].[Cl-].[Ba++]
Compound: bromocresol purple
SMILES: Cc1cc(cc(Br)c1O)C1(OS(=O)(=O)c2ccccc12)c1cc(C)c(O)c(Br)c1
Compound: bromothymol blue
SMILES: CC(C)c1cc(c(C)c(Br)c1O)C1(OS(=O)(=O)c2ccccc12)c1cc(C(C)C)c(O)c(Br)c1C
Compound: cadmium nitrate tetrahydrate
SMILES: O.O.O.O.[Cd++].[O-][N+]([O-])=O.[O-][N+]([O-])=O
Compound: cadmium sulfate hydrate
SMILES: O.O.O.O.O.O.O.O.[Cd++].[Cd++].[Cd++].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O
Compound: calcium chloride dihydrate
SMILES: O.O.[Cl-].[Cl-].[Ca++]
Compound: calcium nitrate tetrahydrate
SMILES: O.O.O.O.[Ca++].[O-][N+]([O-])=O.[O-][N+]([O-])=O
Compound: psoralidin
SMILES: CC(C)=CCc1cc2c3oc4cc(O)ccc4c3c(=O)oc2cc1O
Compound: (2E)-pentenoyl-CoA(4-)
SMILES: CC\C=C\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: 1,2-di-[(9Z,12Z,15Z)-octadecatrienoyl]-sn-glycero-3-phosphocholine
SMILES: CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC
Compound: 1-tetradecanoyl-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCC(=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/C\C=C/CC
Compound: 1-tetracosanoyl-2-tetradecanoyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC
Compound: 1-docosanoyl-2-hexadecanoyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC
Compound: (24S,25S)-cholest-5-en-3beta,24,26-triol
SMILES: C[C@@H](CO)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: 1-eicosanoyl-2-octadecanoyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC
Compound: 1-octadecanoyl-2-eicosanoyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C
Compound: 1-hexadecanoyl-2-docosanoyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C
Compound: 1-tetradecanoyl-2-tetracosanoyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C
Compound: psorospermin
SMILES: COc1cc2O[C@H](Cc2c2oc3c(O)cccc3c(=O)c12)[C@@]1(C)CO1
Compound: 1-eicosanoyl-2-[(11Z)-octadecenoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/CCCCCC
Compound: 1-eicosanoyl-2-[(9Z)-octadecenoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: 1-[(9Z)-octadecenoyl]-2-eicosanoyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C
Compound: 1-octadecanoyl-2-[(11Z)-eicosenoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/CCCCCCCC
Compound: 1-hexadecanoyl-2-[(13Z)-docosenoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC
Compound: 1-tetradecanoyl-2-[(15Z)-tetracosenoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC
Compound: 1-octadecanoyl-2-[(5Z,8Z,11Z)-eicosatrienoyl]-sn-glycero-3-phosphocholine
SMILES: [C@@H](COC(CCCCCCCCCCCCCCCCC)=O)(COP(OCC[N+](C)(C)C)(=O)[O-])OC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O
Compound: 1-octadecanoyl-2-[(8Z,11Z,14Z)-eicosatrienoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC
Compound: 1-[(9Z)-octadecenoyl]-2-[(5Z,8Z,11Z)-eicosatrienoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC
Compound: 4-hydroxynon-2-enoic acid
SMILES: CCCCCC(O)C=CC(O)=O
Compound: 1-octadecanoyl-2-[(5Z,8Z,11Z,14Z,17Z)-eicosapentaenoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
Compound: 1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-2-hexadecanoyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP([O-])(=O)OCC[N+](C)(C)C
Compound: 1-[(5Z,8Z,11Z,14Z,17Z)-eicosapentaenoyl]-2-[(9Z)-octadecenoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP([O-])(=O)OCC[N+](C)(C)C