MonarchInit/C3PO huggingface dataset:
Compound: 2-phenyloxazol-5(4H)-one
SMILES: O=C1CN=C(O1)c1ccccc1
Compound: testosterone 3-(O-carboxymethyl)oxime
SMILES: [H][C@@]12CCC3=CC(CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H])=NOCC(O)=O
Compound: beta-D-GalNAc-(1->3)-D-Gal
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(O)O[C@H](CO)[C@@H]1O
Compound: beta-D-GalNAc-(1->4)-D-Gal
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](O)C(O)O[C@@H]1CO
Compound: isoniazide
SMILES: NNC(=O)c1ccncc1
Compound: alpha-D-GalpNAc-(1->3)-D-GalpNAc
SMILES: CC(=O)N[C@H]1C(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: L-thyroxine(1-)
SMILES: N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C([O-])=O
Compound: testosterone-3-CMO-Hist
SMILES: [H][C@@]12CCC3=CC(CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H])=NOCC(=O)NCCc1c[nH]cn1
Compound: (E)-testosterone-3-CMO-Hist
SMILES: [H][C@@]12CCC3=C\C(CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H])=N\OCC(=O)NCCc1c[nH]cn1
Compound: (Z)-testosterone-3-CMO-Hist
SMILES: [H][C@@]12CCC3=C\C(CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H])=N/OCC(=O)NCCc1c[nH]cn1
Compound: 8-hydroxy-2-oxabicyclo[3.3.1]non-6-ene-3,5-dicarboxylate
SMILES: OC1C=CC2(CC1OC(C2)C([O-])=O)C([O-])=O
Compound: alpha-D-GalNAc-(1->2)-alpha-DD-Hep-(1->6)-alpha-D-GlcNGly-(1->4)-[alpha-LD-Hep-(1->2)-alpha-DD-Hep-(1->2)]-alpha-D-GalA-(1->3)-[alpha-LD-Hep-(1->7)]-alpha-LD-Hep6PEtn-(1->3)-[beta-D-Glc-(1->4)]-alpha-LD-Hep-(1->5)-[alpha-Kdo-(2->4)][beta-L-Arap4N-(1->8)]-alpha-Kdo
SMILES: O[C@@H]1[C@H]([C@H](O[C@@H]([C@@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3O[C@@]([C@H]([C@@H]([C@@H]3O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O)O)([C@H](O)CO)[H])O)O)NC(CN)=O)C(O)=O)O[C@@H]5[C@H](O)[C@H](O[C@@]([C@H]5O)([C@@H](OP(=O)(OCCN)O)CO[C@H]6O[C@@]([C@H]([C@@H]([C@@H]6O)O)O)([C@@H](O)CO)[H])[H])O[C@@H]7[C@H](O)[C@H](O[C@@]([C@H]7O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)([C@@H](O)CO)[H])O[C@@H]9[C@@H](C[C@@](O[C@@]9([C@H](O)CO[C@@H]%10[C@@H]([C@H]([C@H](CO%10)N)O)O)[H])(C(O)=O)O)O[C@@]%11(C[C@H]([C@H]([C@](O%11)([C@H](O)CO)[H])O)O)C(O)=O)O[C@H]%12O[C@@]([C@H]([C@@H]([C@@H]%12O[C@H]%13O[C@@]([C@H]([C@@H]([C@@H]%13O)O)O)([C@@H](O)CO)[H])O)O)([C@H](O)CO)[H]
Compound: 3,3',5-triiodo-L-thyroninate
SMILES: N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C([O-])=O
Compound: isonicotinamide
SMILES: NC(=O)c1ccncc1
Compound: 4-nitrophenyl N-acetyl-alpha-D-galactosaminide
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1Oc1ccc(cc1)[N+]([O-])=O
Compound: 2-amino-2-deoxy-D-galactopyranose
SMILES: N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O
Compound: aldehydo-D-galactosamine
SMILES: N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO
Compound: methyl N-acetyl-beta-D-galactosaminide
SMILES: CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O
Compound: L-homocysteine thiolactone
SMILES: N[C@H]1CCSC1=O
Compound: alpha-D-Kdo-(2->8)-alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-D-GlcNAc
SMILES: [H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2OC(O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)C(O)=O)[C@H](O)CO
Compound: 1-O-palmitoyl-2-O-(5-oxovaleryl)-sn-glycero-3-phosphocholine(1+)
SMILES: [H]C(=O)CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)OCC[N+](C)(C)C
Compound: isonicotinic acid
SMILES: OC(=O)c1ccncc1
Compound: 1-O-palmitoyl-2-O-(epoxyisoprostanoyl)-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCC[C@H]1O[C@@H]1\C=C1/[C@@H](C\C=C/CCCCC)C=CC1=O
Compound: alpha-D-Galp-(1->2)-[alpha-D-Tyvp-(1->3)]-alpha-D-Manp-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-Galp-(1->2)-[alpha-D-Tyvp-(1->3)]-alpha-D-Manp-(1->4)-alpha-L-Rhap
SMILES: C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](C)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](CO)[C@@H](O)[C@@H]5O[C@H]5O[C@H](C)[C@@H](O)C[C@@H]5O)O[C@H]5[C@H](C)O[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@H](O)[C@@H]3O)[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)C[C@@H]1O
Compound: beta-D-GlcA3S-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc
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]([C@@H](O)[C@H](OS(O)(=O)=O)[C@H]3O)C(O)=O)[C@H]2O)[C@@H]1O
Compound: XMD8-92
SMILES: CCOc1cc(ccc1Nc1ncc2N(C)C(=O)c3ccccc3N(C)c2n1)N1CCC(O)CC1
Compound: ganglioside GM2 (18:0)
SMILES: [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@@H]1[C@@H](CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCCCC)[C@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: 8-hydroxy-2-oxabicyclo[3.3.1]non-6-ene-3,5-dicarboxylic acid
SMILES: OC1C=CC2(CC1OC(C2)C(O)=O)C(O)=O
Compound: D-tryptophan polyoxin C
SMILES: [H][C@@]1(O[C@]([H])([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)[C@H](NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(O)=O
Compound: 2-methyl-2-(methylsulfanyl)propanal oxime
SMILES: [H]C(=NO)C(C)(C)SC
Compound: 2-O-(6-phospho-alpha-D-mannosyl)-D-glycerate
SMILES: OC[C@@H](O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O)C([O-])=O
Compound: alpha-D-mannose 6-phosphate(2-)
SMILES: O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: dipyrromethane cofactor(4-)
SMILES: Cc1[nH]c(Cc2[nH]cc(CCC([O-])=O)c2CC([O-])=O)c(CCC([O-])=O)c1CC([O-])=O
Compound: 1-methyl-7-nitroisatoic anhydride
SMILES: Cn1c2cc(ccc2c(=O)oc1=O)[N+]([O-])=O
Compound: ferroheme b(2-)
SMILES: CC1=C(CCC([O-])=O)C2=[N+]3C1=Cc1c(C)c(C=C)c4C=C5C(C)=C(C=C)C6=[N+]5[Fe--]3(n14)n1c(=C6)c(C)c(CCC([O-])=O)c1=C2
Compound: alpha-Kdo-(2->8)-alpha-Kdo-OAll
SMILES: [H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@@](C[C@@H](O)[C@H]1O)(OCC=C)C(O)=O)C(O)=O)[C@H](O)CO
Compound: alpha-Kdo-(2->4)-alpha-Kdo-OAll
SMILES: [H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OCC=C)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO
Compound: (R)-profenamine
SMILES: N1(C2=C(SC3=C1C=CC=C3)C=CC=C2)C[C@H](N(CC)CC)C
Compound: (S)-profenamine
SMILES: CCN(CC)[C@@H](C)CN1c2ccccc2Sc2ccccc12
Compound: alpha-Kdo-(2->8)-alpha-Kdo-(2->4)-alpha-Kdo-OAll
SMILES: [H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OCC=C)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)C(O)=O)[C@H](O)CO
Compound: 3'-O-salicyl-AMP
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](OC(=O)c2ccccc2O)[C@H]1O
Compound: (R)-ethosuximide
SMILES: CC[C@]1(C)CC(=O)NC1=O
Compound: (S)-ethosuximide
SMILES: CC[C@@]1(C)CC(=O)NC1=O
Compound: tetraoleyl cardiolipin
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC(O)COP(O)(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: iron-sulfur-vanadium cofactor
SMILES: [O-]C(=O)CCC1(CC([O-])=O)O[V]23(OC1=O)[S]1[Fe]45S[Fe]67[S]8[Fe]9[S]6[Fe]6%10S[Fe]%11([S]24)[S]3[Fe]11S[Fe]8([S]96)[N]57%10%111
Compound: (R)-ethotoin
SMILES: CCN1C(=O)N[C@@H](C1=O)c1ccccc1
Compound: (S)-ethotoin
SMILES: CCN1C(=O)N[C@H](C1=O)c1ccccc1
Compound: 1-(3-O-sulfo-beta-D-galactosyl)-N-tetracosanoylsphingosine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: (KDO)3-lipid IVA
SMILES: CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O[C@@]5(C[C@@H](O)[C@@H](O)[C@H](O5)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H](O4)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@@H](OP(O)(O)=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP(O)(O)=O
Compound: (KDO)4-lipid IVA
SMILES: CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O[C@@]5(C[C@@H](O[C@@]6(C[C@@H](O)[C@@H](O)[C@H](O6)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H](O5)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H](O4)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@@H](OP(O)(O)=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP(O)(O)=O
Compound: (KDO)-lipid IVA(5-)
SMILES: CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP([O-])([O-])=O
Compound: (KDO)2-lipid IVA(6-)
SMILES: CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[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](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC
Compound: 1-(3-O-sulfo-beta-D-galactosyl)-N-palmitoylsphingosine
SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: (KDO)3-lipid IVA(7-)
SMILES: CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O[C@@]5(C[C@@H](O)[C@@H](O)[C@H](O5)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP([O-])([O-])=O
Compound: (KDO)4-lipid IVA(8-)
SMILES: CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O[C@@]5(C[C@@H](O[C@@]6(C[C@@H](O)[C@@H](O)[C@H](O6)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O5)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP([O-])([O-])=O
Compound: trans,poly-cis-decaprenyl diphosphate(3-)
SMILES: CC(C)=CCC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O
Compound: (R)-etodolac
SMILES: CCc1cccc2c3CCO[C@](CC)(CC(O)=O)c3[nH]c12
Compound: (S)-etodolac
SMILES: C=12NC=3C(=CC=CC3C1CCO[C@]2(CC(=O)O)CC)CC
Compound: 1-(3-O-sulfo-beta-D-galactosyl)sphingosine
SMILES: C(=C/CCCCCCCCCCCCC)\[C@@H](O)[C@@H](N)CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(O)(=O)=O)O
Compound: 2-cis,6-cis-farnesyl diphosphate(3-)
SMILES: CC(C)=CCC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O
Compound: alpha-Kdo-(2->8)-alpha-7-O-Me-Kdo
SMILES: [H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](OC)[C@@]1([H])O[C@](O)(C[C@@H](O)[C@H]1O)C(O)=O)C(O)=O)[C@H](O)CO
Compound: alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-beta-D-GlcN-4P-(1->6)-alpha-D-GlcN-1P
SMILES: [H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]3O)[C@H](N)[C@@H](O)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO
Compound: cytidine 5'-monophosphate(2-)
SMILES: Nc1ccn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c(=O)n1
Compound: alpha-D-Kdo-(2->8)-alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-beta-D-GlcNAc-4P-(1->6)-alpha-D-GlcNAc
SMILES: [H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]3O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)C(O)=O)[C@H](O)CO
Compound: alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-beta-D-GlcNAc-4P-(1->6)-alpha-D-GlcNAc
SMILES: [H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](O[C@@H]2C[C@@](OC[C@H]3O[C@@H](OC[C@H]4O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]4O)[C@H](NC(C)=O)[C@@H](O)[C@@H]3OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]2O)C(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO
Compound: alpha-D-Kdo-(2->8)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo-(2->4)-alpha-D-Kdo
SMILES: [H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@@](C[C@@H](O[C@@]2(C[C@@H](O)[C@@H](O)[C@]([H])(O2)[C@H](O)CO)C(O)=O)[C@H]1O)(O[C@@H]1C[C@@](O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)C(O)=O)[C@H](O)CO
Compound: alpha-D-Kdo-(2->8)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-beta-D-GlcN-4P-(1->6)-alpha-D-GlcN-1P
SMILES: [H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@@](C[C@@H](O[C@@]2(C[C@@H](O)[C@@H](O)[C@]([H])(O2)[C@H](O)CO)C(O)=O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]3O)[C@H](N)[C@@H](O)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)C(O)=O)[C@H](O)CO
Compound: N-(2,3-dihydroxyhexacosanoyl)-(4R)-hydroxysphinganine
SMILES: CCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
Compound: ditrans,polycis-tridecaprenyl diphosphate(3-)
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O
Compound: ditrans,polycis-dodecaprenyl diphosphate(3-)
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O
Compound: ditrans,polycis-tetradecaprenyl diphosphate(3-)
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O
Compound: tri-trans,poly-cis-undecaprenyl diphosphate(3-)
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O
Compound: alpha-L-galactose 1-phosphate(2-)
SMILES: OC[C@@H]1O[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: isopimaric acid
SMILES: [H][C@]12CC[C@@](C)(CC1=CC[C@@]1([H])[C@@](C)(CCC[C@]21C)C(O)=O)C=C
Compound: D-alanyl-D-serine zwitterion
SMILES: C[C@@H]([NH3+])C(=O)N[C@H](CO)C([O-])=O
Compound: alpha-D-Kdo-(2->8)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-beta-D-GlcNAc4P-(1->6)-alpha-D-GlcNAc
SMILES: [H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@@](C[C@@H](O[C@@]2(C[C@@H](O)[C@@H](O)[C@]([H])(O2)[C@H](O)CO)C(O)=O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]3O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)C(O)=O)[C@H](O)CO
Compound: ditrans,polycis-undecaprenyl phosphate(2-)
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])([O-])=O
Compound: alpha-Kdo-(2->8)-[alpha-Kdo-(2->4)]-alpha-Kdo
SMILES: [H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@](O)(C[C@@H](O[C@@]2(C[C@@H](O)[C@@H](O)[C@]([H])(O2)[C@H](O)CO)C(O)=O)[C@H]1O)C(O)=O)C(O)=O)[C@H](O)CO
Compound: GPL C-II
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)O[C@@H]1O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)CO[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O)OC
Compound: GPL P-I
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)CO[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O)OC
Compound: GPL P-IV
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)CO[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1OS(O)(=O)=O)OC
Compound: 3,4-di-O-methyl-alpha-L-rhamnose
SMILES: CO[C@H]1[C@H](C)O[C@@H](O)[C@H](O)[C@@H]1OC
Compound: 2-O-sulfo-3,4-di-O-methyl-alpha-L-rhamnose
SMILES: CO[C@H]1[C@H](C)O[C@@H](O)[C@H](OS(O)(=O)=O)[C@@H]1OC
Compound: Ins-1-P-Cer(d18:0/24:0)
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC
Compound: D-glucosyl-N-tetracosanoylsphinganine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC
Compound: Ins-1-P-Cer(d18:0/26:0)
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC
Compound: Ins-1-P-Cer(d18:0/2-OH-24:0)
SMILES: CCCCCCCCCCCCCCCCCCCCCC[C@H](O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC
Compound: D-galactosyl-N-tetracosanoylsphinganine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC
Compound: D-galactosyl-N-hexadecanoylsphinganine
SMILES: CCCCCCCCCCCCCCC[C@@H](O)[C@H](COC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC
Compound: Ins-1-P-Cer(d18:0/2-OH-26:0)
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC[C@H](O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC
Compound: (+)-isopiperitenone
SMILES: [H][C@]1(CCC(C)=CC1=O)C(C)=C
Compound: Ins-1-P-Cer(t18:0/24:0)
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@@H](O)CCCCCCCCCCCCCC
Compound: Ins-1-P-Cer(t18:0/26:0)
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@@H](O)CCCCCCCCCCCCCC
Compound: Ins-1-P-Cer(t18:0/2-OH-24:0)
SMILES: CCCCCCCCCCCCCCCCCCCCCC[C@H](O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@@H](O)CCCCCCCCCCCCCC
Compound: Ins-1-P-Cer(t18:0/2,3-OH-24:0)
SMILES: CCCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
Compound: Ins-1-P-Cer(t18:0/2,3-OH-26:0)
SMILES: CCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
Compound: Man-beta1-6-Ins-1-P-Cer(d18:0/24:0)
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC
Compound: Man-beta1-6-Ins-1-P-Cer(d20:0/26:0)
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC
Compound: Man-beta1-6-Ins-1-P-Cer(d18:0/2-OH-24:0)
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC
Compound: Man-beta1-6-Ins-1-P-Cer(d20:0/2-OH-26:0)
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC
Compound: Isoplumericin
SMILES: COC(=O)C1=CO[C@@H]2O[C@@H]3[C@]4(OC(=O)\C3=C/C)C=C[C@H]1[C@H]24
Compound: Man-beta1-6-Ins-1-P-Cer(t18:0/24:0)
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC
Compound: Man-beta1-6-Ins-1-P-Cer(t20:0/26:0)
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC
Compound: Man-beta1-6-Ins-1-P-Cer(t18:0/2-OH-24:0)
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC
Compound: Man-beta1-6-Ins-1-P-Cer(t20:0/2-OH-26:0)
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC
Compound: dicetyl hydrogen phosphate
SMILES: CCCCCCCCCCCCCCCCOP(O)(=O)OCCCCCCCCCCCCCCCC
Compound: dioleoyl phosphatidylglycerol
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: dioleoyl phosphatidic acid
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: dioleoyl phosphatidylcholine
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: Isopropamide
SMILES: CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C
Compound: Man-beta1-6-Ins-1-P-Cer(t18:0/2,3-OH-24:0)
SMILES: CCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC
Compound: Man-beta1-6-Ins-1-P-Cer(t20:0/2,3-OH-26:0)
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC
Compound: [->2)-beta-Man-(1->2)-alpha-Man-(1->2)-[alpha-Glc-(1->3)]-alpha-Man(1->2)-alpha-Man(1->3)-beta-GlcNAc-(1->]2
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]1O[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](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[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]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1NC(C)=O
Compound: Ins-1-P-6-Man-beta1-6-Ins-1-P-Cer(d18:0/24:0)
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC
Compound: Isopropamide iodide
SMILES: [I-].CC([N+](CCC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)N)(C(C)C)C)C
Compound: Ins-1-P-6-Man-beta1-6-Ins-1-P-Cer(d20:0/26:0)
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC
Compound: Ins-1-P-6-Man-beta1-6-Ins-1-P-Cer(d18:0/2-OH-24:0)
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC
Compound: Ins-1-P-6-Man-beta1-6-Ins-1-P-Cer(d20:0/2-OH-26:0)
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC
Compound: Ins-1-P-6-Man-beta1-6-Ins-1-P-Cer(t18:0/24:0)
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC
Compound: Ins-1-P-6-Man-beta1-6-Ins-1-P-Cer(t20:0/26:0)
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC
Compound: Ins-1-P-6-Man-beta1-6-Ins-1-P-Cer(t18:0/2-OH-24:0)
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC
Compound: Ins-1-P-6-Man-beta1-6-Ins-1-P-Cer(t18:0/2,3-OH-24:0)
SMILES: CCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC
Compound: Ins-1-P-6-Man-beta1-6-Ins-1-P-Cer(t20:0/2,3-OH-26:0)
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC
Compound: mannose-1D-myo-inositol 1-phosphate
SMILES: OC[C@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]2OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O
Compound: mannose-(1D-myo-inositol 1-phosphate)2
SMILES: O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(O)(=O)OC[C@H]2OC(O[C@@H]3[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]3OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H]1O
Compound: 2-O-oleoyl-3-O-palmitoyl-1-O-alpha-D-galactosyl-sn-glycerol
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)COC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: Fe-coproporphyrin III
SMILES: CC1=C(CCC(O)=O)C2=[N+]3C1=Cc1c(C)c(CCC(O)=O)c4C=C5C(C)=C(CCC(O)=O)C6=[N+]5[Fe--]3(n14)n1c(=C6)c(C)c(CCC(O)=O)c1=C2
Compound: 1-O-linoleoyl-2-O-oleoyl-3-O-alpha-D-galactosyl-sn-glycerol
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC
Compound: 1-[(1R)-1-phenylethyl]-1H-imidazole-5-carboxylic acid
SMILES: C[C@H](c1ccccc1)n1cncc1C(O)=O
Compound: trans,poly-cis-decaprenyl diphosphate
SMILES: CC(C)=CCC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C\COP(O)(=O)OP(O)(O)=O
Compound: ditrans,polycis-tridecaprenyl diphosphate
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP(O)(=O)OP(O)(O)=O
Compound: ditrans,polycis-dodecaprenyl diphosphate
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP(O)(=O)OP(O)(O)=O
Compound: ditrans,polycis-tetradecaprenyl diphosphate
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP(O)(=O)OP(O)(O)=O
Compound: 4-amino-4-deoxy-alpha-L-arabinopyranosyl ditrans,polycis-undecaprenyl phosphate zwitterion
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)O[C@@H]1OC[C@H]([NH3+])[C@H](O)[C@H]1O
Compound: tri-trans,poly-cis-undecaprenyl diphosphate
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP(O)(=O)OP(O)(O)=O
Compound: alpha-L-galactose 1-phosphate
SMILES: OC[C@@H]1O[C@@H](OP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: D-alanyl-D-serine
SMILES: C[C@@H](N)C(=O)N[C@H](CO)C(O)=O
Compound: ditrans,polycis-undecaprenyl phosphate
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP(O)(O)=O
Compound: isoprothiolane
SMILES: CC(C)OC(=O)C(C(=O)OC(C)C)=C1SCCS1
Compound: 6-hydroxy-FAD(3-)
SMILES: Cc1cc2n(C[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)c3nc(=O)[n-]c(=O)c3nc2c(O)c1C
Compound: dUDP(3-)
SMILES: O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])([O-])=O)n1ccc(=O)[nH]c1=O
Compound: 4-amino-4-deoxy-alpha-L-arabinopyranosyl ditrans,polycis-undecaprenyl phosphate
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP(O)(=O)O[C@@H]1OC[C@H](N)[C@H](O)[C@H]1O
Compound: pyrraline
SMILES: C=1C=C(C(=O)[H])NC1CO
Compound: 1,2-di-O-[1-(14)C]-palmitoyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCC[14C](=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)O[14C](=O)CCCCCCCCCCCCCCC
Compound: 1-O-palmitoyl-2-O-[1-(14)C]-linoleoyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)O[14C](=O)CCCCCCC\C=C/C\C=C/CCCCC
Compound: 1-O-(alpha-D-glucopyranuronosyl)-N-tetradecanoyldihydrosphingosine
SMILES: CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)NC(=O)CCCCCCCCCCCCC
Compound: beta-D-galactosyl-(1->3)-alpha-D-mannose
SMILES: OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
Compound: [3)alpha-L-Rhap-(1->2)-alpha-D-Galp-(1->3)-alpha-D-GlcpNAc-(1->3)-alpha-L-Rhap(1->]4
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](O[C@@H]4[C@@H](O)[C@H](C)O[C@@H](O[C@@H]5[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]5O[C@H]5[C@H](O)[C@@H](CO)O[C@H](O[C@@H]6[C@@H](O)[C@H](C)O[C@@H](O[C@@H]7[C@@H](O)[C@H](C)O[C@@H](O[C@@H]8[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]8O[C@H]8[C@H](O)[C@@H](CO)O[C@H](O[C@@H]9[C@@H](O)[C@H](C)O[C@@H](O[C@@H]%10[C@@H](O)[C@H](C)O[C@@H](O[C@@H]%11[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]%11O[C@H]%11[C@H](O)[C@@H](CO)O[C@H](O[C@@H]%12[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]%12O)[C@@H]%11NC(C)=O)[C@@H]%10O)[C@@H]9O)[C@@H]8NC(C)=O)[C@@H]7O)[C@@H]6O)[C@@H]5NC(C)=O)[C@@H]4O)[C@@H]3O)[C@@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O
Compound: isoprothiolane sulfoxide
SMILES: CC(C)OC(=O)C(C(=O)OC(C)C)=C1SCCS1=O
Compound: 3-methyl-1,2,4-triazolo[3,4-a]phthalazine
SMILES: Cc1nnc2c3ccccc3cnn12
Compound: N',N'',N'''-triacetylfusarinine C
SMILES: CC(=O)N[C@H]1CCCN2O[Fe-3]3456ON(CCC[C@H](NC(C)=O)C(=O)OCC\C(C)=C/C(=[O+]3)N(CCC[C@H](NC(C)=O)C(=O)OCC\C(C)=C/C2=[O+]4)O5)C(\C=C(C)/CCOC1=O)=[O+]6
Compound: alpha-D-Kdo-(2->8)-alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-beta-D-GlcNAc-(1->6)-alpha-D-GlcNAc
SMILES: [H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]3O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)C(O)=O)[C@H](O)CO
Compound: adenosylcobinamide guanosyl diphosphate(1-)
SMILES: [H][C@@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)OP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)C3=C(C)C4=[N+]5C(=CC6=[N+]7C(=C(C)C8=[N+]([C@]1(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[Co--]57(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc5c(N)ncnc15)N23)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]4CCC(N)=O
Compound: cob(I)alamin(1-)
SMILES: [H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@H]4[C@@H](O)[C@H](O[C@@H]4CO)n4c[n+](c5cc(C)c(C)cc45)[Co-4]456N1C3=C(C)C1=[N+]4C(=CC3=[N+]5C(=C(C)C4=[N+]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O
Compound: magnesium 13(1)-hydroxyprotoporphyrin 13-monomethyl ester(1-)
SMILES: COC(=O)CC(O)c1c(C)c2C=C3C(C=C)=C(C)C4=[N+]3[Mg--]35n2c1C=C1C(CCC([O-])=O)=C(C)C(C=c2c(C)c(C=C)c(=C4)n32)=[N+]51
Compound: isoproturon
SMILES: CC(C)c1ccc(NC(=O)N(C)C)cc1
Compound: magnesium 13(1)-oxoprotoporphyrin 13-monomethyl ester(1-)
SMILES: COC(=O)CC(=O)c1c(C)c2C=C3C(C=C)=C(C)C4=[N+]3[Mg--]35n2c1C=C1C(CCC([O-])=O)=C(C)C(C=c2c(C)c(C=C)c(=C4)n32)=[N+]51
Compound: magnesium protoporphyrin 13-monomethyl ester(1-)
SMILES: COC(=O)CCc1c(C)c2C=C3C(C=C)=C(C)C4=[N+]3[Mg--]35n2c1C=C1C(CCC([O-])=O)=C(C)C(C=c2c(C)c(C=C)c(=C4)n32)=[N+]51
Compound: magnesium protoporphyrin(2-)
SMILES: CC1=C(CCC([O-])=O)C2=CC3=[N+]4C(=CC5=C(C)C(C=C)=C6C=C7C(C)=C(C=C)C8=[N+]7[Mg--]4(N2C1=C8)N56)C(C)=C3CCC([O-])=O
Compound: adenosylcobalamin 5'-phosphate(2-)
SMILES: [H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]4[C@@H](COP([O-])([O-])=O)O[C@@H]([C@@H]4O)n4c[n+](c5cc(C)c(C)cc45)[Co-3]456(C[C@H]7O[C@H]([C@H](O)[C@@H]7O)n7cnc8c(N)ncnc78)N1C3=C(C)C1=[N+]4C(=CC3=[N+]5C(=C(C)C4=[N+]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O
Compound: 5-hydroxybenzimidazolylcob(I)amide(1-)
SMILES: [H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@H]4[C@@H](O)[C@H](O[C@@H]4CO)n4c[n+](c5cc(O)ccc45)[Co-4]456N1C3=C(C)C1=[N+]4C(=CC3=[N+]5C(=C(C)C4=[N+]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O
Compound: 6-methyl-7-oxo-8-(1-D-ribityl)lumazine (2-oxo tautomer)(1-)
SMILES: Cc1nc2c(nc(=O)[n-]c2=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c1O
Compound: iron-sulfur-iron cofactor
SMILES: [O-]C(=O)CCC1(CC([O-])=O)O[Fe]23(OC1=O)[S]1[Fe]45S[Fe]67[S]8[Fe]9[S]6[Fe]6%10S[Fe]%11([S]24)[S]3[Fe]11S[Fe]8([S]96)[N]57%10%111
Compound: Fe4S2O2 iron-sulfur-oxygen cluster
SMILES: O[Fe]1S[Fe](O[Fe])[S]1[Fe]
Compound: isorhamnetin
SMILES: COc1cc(ccc1O)-c1oc2cc(O)cc(O)c2c(=O)c1O
Compound: O-(cyclohexanecarbonyl)lysergol
SMILES: [H][C@@]12Cc3c[nH]c4cccc(C1=C[C@@H](COC(=O)C1CCCCC1)CN2C)c34
Compound: lysergol
SMILES: [H][C@@]12Cc3c[nH]c4cccc(C1=C[C@@H](CO)CN2C)c34
Compound: Isorhapontin
SMILES: COc1cc(\C=C\c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)ccc1O
Compound: ferroheme o(2-)
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@H](O)c1c(C)c2=CC3=[N+]4C(=Cc5c(CCC([O-])=O)c(C)c6C=C7C(C=C)=C(C)C8=[N+]7[Fe--]4(n56)n2c1=C8)C(CCC([O-])=O)=C3C
Compound: ferriheme a(1-)
SMILES: C1=2N3C(C=C4N5=C(C=C6N7C(=CC8=N(C(=C1)C(=C8CCC([O-])=O)C([H])=O)[Fe+]735)C(=C6C)CCC([O-])=O)C(=C4C)C=C)=C(C2C)[C@H](CC/C=C(\C)/CC/C=C(/CCC=C(C)C)\C)O
Compound: molybdopterin guanine dinucleotide(3-)
SMILES: [H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C(S)=C([S-])[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c1nc(N)[nH]c3=O)O2
Compound: molybdopterin cytosine dinucleotide(3-)
SMILES: [H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C(S)=C([S-])[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)O2
Compound: oxotungsten-bis(molybdopterin guanine dinucleotide)(4-)
SMILES: [H][C@]12NC3=C(N[C@@]1([H])C1=C(S[W]4(=O)(SC5=C(S4)[C@]4([H])NC6=C(N[C@]4([H])O[C@@H]5COP([O-])(=O)OP([O-])(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)N4C=NC5=C4N=C(N)NC5=O)N=C(N)NC6=O)S1)[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC4=C1N=C(N)NC4=O)O2)C(=O)NC(N)=N3
Compound: Mo(V)-molybdopterin cytosine dinucleotide(2-)
SMILES: [H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C1=C(S[Mo](O)(O)(O)S1)[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)O2
Compound: Mo(=O)-bis(molybdopterin guanine dinucleotide)(4-)
SMILES: [H][C@]12NC3=C(N[C@@]1([H])C1=C(S[Mo]4(=O)(SC5=C(S4)[C@]4([H])NC6=C(N[C@]4([H])O[C@@H]5COP([O-])(=O)OP([O-])(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)N4C=NC5=C4N=C(N)NC5=O)N=C(N)NC6=O)S1)[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC4=C1N=C(N)NC4=O)O2)C(=O)NC(N)=N3
Compound: Isosafrole
SMILES: C\C=C\c1ccc2OCOc2c1
Compound: coenzyme F430(5-)
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]7CCC(C(C67)=C8N5C(=CC9=[N+]4[C@]%10(C2)[C@@]([C@@H]9CCC([O-])=O)(C)CC(N%10)=O)[C@H]([C@@H]8CCC([O-])=O)CC([O-])=O)=O)CC([O-])=O)CCC([O-])=O
Compound: benzylpenicillenate
SMILES: [H]C(N[C@@H](C([O-])=O)C(C)(C)S)=C1N=C(Cc2ccccc2)OC1=O
Compound: benzylpenilloaldehyde
SMILES: [H]C(=O)CNC(=O)Cc1ccccc1
Compound: m-azobenzenesulfonate
SMILES: [O-]S(=O)(=O)c1cccc(c1)\N=N\c1ccccc1
Compound: m-azobenzenesulfonic acid
SMILES: OS(=O)(=O)c1cccc(c1)\N=N\c1ccccc1
Compound: ferroheme d1(4-)
SMILES: Cc1c(CCC([O-])=O)c2C=c3c(\C=C\C([O-])=O)c(C)c4=CC5=[N+]6C(=CC7=[N+]8C(=Cc1n2[Fe--]68n34)C(=O)[C@]7(C)CC([O-])=O)C(=O)[C@]5(C)CC([O-])=O
Compound: alpha-D-Kdo-4P-(2->6)-beta-D-GlcN-4P-(1->6)-alpha-D-GlcN-1P
SMILES: [H][C@@]1(O[C@@](C[C@@H](OP(O)(O)=O)[C@H]1O)(OC[C@H]1O[C@@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1OP(O)(O)=O)C(O)=O)[C@H](O)CO
Compound: alpha-D-Kdo-5P-(2->6)-beta-D-GlcN-4P-(1->6)-alpha-D-GlcN-1P
SMILES: [H][C@@]1(O[C@@](C[C@@H](O)[C@H]1OP(O)(O)=O)(OC[C@H]1O[C@@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1OP(O)(O)=O)C(O)=O)[C@H](O)CO
Compound: Isosamidin
SMILES: CC(=O)O[C@@H]1[C@H](OC(=O)C=C(C)C)c2c(OC1(C)C)ccc1ccc(=O)oc21
Compound: D-Glcp-(1->3)-[alpha-D-GlcpNAc-(1->2)]-6-PEA-L-alpha-D-Hepp-(1->3)-L-alpha-D-Hepp-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo
SMILES: [H][C@@]1(O[C@H](O[C@@H]2[C@@H](C[C@@](O)(O[C@]2([H])[C@H](O)CO)C(O)=O)O[C@@]2(C[C@@H](O)[C@@H](O)[C@]([H])(O2)[C@H](O)CO)C(O)=O)[C@@H](O)[C@@H](O[C@H]2O[C@@]([H])([C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](CO)OP(O)(=O)OCCN)[C@@H]1O)[C@@H](O)CO
Compound: ferroheme c
SMILES: CC(S)C1=C(C)C2=Cc3c(C(C)S)c(C)c4C=C5C(C)=C(CCC(O)=O)C6=[N+]5[Fe--]5(n34)n3c(=CC1=[N+]25)c(C)c(CCC(O)=O)c3=C6
Compound: D-alpha-D-Hepp-(1->6)-beta-D-Glcp
SMILES: [H][C@@]1(O[C@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO
Compound: felypressin
SMILES: NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
Compound: alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-beta-D-GlcN-(1->6)-alpha-D-GlcN-1P
SMILES: [H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]3O)[C@H](N)[C@@H](O)[C@@H]2O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO
Compound: fenoprofen(1-)
SMILES: CC(C([O-])=O)c1cccc(Oc2ccccc2)c1
Compound: p-azophenyltrimethylammonium
SMILES: C[N+](C)(C)c1ccc(cc1)\N=N\c1ccc(cc1)[N+](C)(C)C
Compound: 1,2-dioleoyl-sn-glycero-3-phospho-L-serine
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: alpha-D-Kdo-4P-(2->6)-beta-D-GlcNAc
SMILES: [H][C@@]1(O[C@@](C[C@@H](OP(O)(O)=O)[C@H]1O)(OC[C@H]1O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O)C(O)=O)[C@H](O)CO
Compound: alpha-D-Kdo-5P-(2->6)-beta-D-GlcNAc
SMILES: [H][C@@]1(O[C@@](C[C@@H](O)[C@H]1OP(O)(O)=O)(OC[C@H]1O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O)C(O)=O)[C@H](O)CO
Compound: alpha-D-Kdo-4P-(2->6)-beta-D-GlcNAc-OAll
SMILES: [H][C@@]1(O[C@@](C[C@@H](OP(O)(O)=O)[C@H]1O)(OC[C@H]1O[C@@H](OCC=C)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O)C(O)=O)[C@H](O)CO
Compound: alpha-D-Kdo-5P-(2->6)-beta-D-GlcNAc-OAll
SMILES: [H][C@@]1(O[C@@](C[C@@H](O)[C@H]1OP(O)(O)=O)(OC[C@H]1O[C@@H](OCC=C)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O)C(O)=O)[C@H](O)CO
Compound: alpha-D-Kdo-5P-OAll
SMILES: [H][C@@]1(O[C@@](C[C@@H](O)[C@H]1OP(O)(O)=O)(OCC=C)C(O)=O)[C@H](O)CO
Compound: alpha-D-Kdo-4P-OAll
SMILES: [H][C@@]1(O[C@@](C[C@@H](OP(O)(O)=O)[C@H]1O)(OCC=C)C(O)=O)[C@H](O)CO
Compound: calcium oxalate
SMILES: [Ca++].[O-]C(=O)C([O-])=O
Compound: bicozamycin
SMILES: C[C@](O)(CO)[C@H](O)[C@@]12NC(=O)[C@@](O)(NC1=O)C(=C)CCO2
Compound: 3,6-diamino-10-methylacridinium
SMILES: C[n+]1c2cc(N)ccc2cc2ccc(N)cc12
Compound: isoscutellarein
SMILES: Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)c(O)c2o1
Compound: alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc
SMILES: [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: eosin 5-isothiocyanate
SMILES: Oc1c(Br)cc2c(Oc3c(Br)c(O)c(Br)cc3C22OC(=O)c3cc(ccc23)N=C=S)c1Br
Compound: Isosorbide
SMILES: O1C[C@@H]([C@]2(OC[C@H]([C@@]12[H])O)[H])O
Compound: 4-diazoniophenylphosphorylcholine
SMILES: C[N+](C)(C)CCOP(O)(=O)Oc1ccc(cc1)[N+]#N
Compound: metalaxyl-M
SMILES: COCC(=O)N([C@H](C)C(=O)OC)c1c(C)cccc1C
Compound: rhodamine B 5-isothiocyanate
SMILES: [Cl-].CCN(CC)c1ccc2c(-c3ccc(cc3C(O)=O)N=C=S)c3ccc(cc3oc2c1)=[N+](CC)CC
Compound: rhodamine B 6-isothiocyanate
SMILES: CCN(CC)c1ccc2c(-c3cc(ccc3C(O)=O)N=C=S)c3ccc(cc3oc2c1)=[N+](CC)CC
Compound: isosorbide dinitrate
SMILES: [H][C@]12OC[C@H](O[N+]([O-])=O)[C@@]1([H])OC[C@H]2O[N+]([O-])=O
Compound: 4-(trimethylammonium)benzenediazonium
SMILES: C[N+](C)(C)c1ccc(cc1)[N+]#N
Compound: isosorbide mononitrate
SMILES: [H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2O
Compound: Isotan B
SMILES: OC[C@@]1(O)OC([C@@H](O)[C@@H]1O)C(=O)Oc1c[nH]c2ccccc12
Compound: 2-hydroxypentanoate
SMILES: CCCC(O)C([O-])=O
Compound: (S)-2-hydroxy-3-methylbutyric acid
SMILES: CC(C)[C@H](O)C(O)=O
Compound: tetraethyl [(3-hydroxy-2-pyridyl)amino]methanediphosphonate
SMILES: CCOP(=O)(OCC)C(Nc1ccccc1O)P(=O)(OCC)OCC
Compound: lefradafiban
SMILES: COC(=O)C[C@@H]1C[C@@H](COc2ccc(cc2)-c2ccc(cc2)C(=N)NC(=O)OC)NC1=O
Compound: 2-nitro-1-(2-trifluoromethoxyphenyl)ethanone
SMILES: [O-][N+](=O)CC(=O)c1ccccc1OC(F)(F)F
Compound: (+)-(1R)-1-[4-(4-fluorophenyl)-2,6-diisopropyl-5-propylpyridin-3-yl]ethanol
SMILES: CCCc1c(nc(C(C)C)c([C@@H](C)O)c1-c1ccc(F)cc1)C(C)C
Compound: amoxicillin diketopiperazine
SMILES: [H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)C1NC(=O)C(NC1=O)c1ccc(O)cc1
Compound: Isotenulin
SMILES: C[C@@H]1[C@@H]2[C@H](C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H]2OC(C)=O)OC1=O
Compound: methyl 5-aminolevulinate hydrochloride
SMILES: [Cl-].COC(=O)CCC(=O)C[NH3+]
Compound: 2-hydroxy-3-methylbutyric acid
SMILES: CC(C)C(O)C(O)=O
Compound: 2-hydroxypentanoic acid
SMILES: CCCC(O)C(O)=O
Compound: doxycycline monohydrate
SMILES: O.[H][C@@]12[C@@H](C)c3cccc(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O
Compound: Isoterchebin
SMILES: Oc1cc(cc(O)c1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)C3=CC(=O)[C@@]4(O)Oc5c(O)c(O)cc(c5[C@@H]3C4(O)O)C(=O)O[C@H]2[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1
Compound: alpha-D-Abep-(1->3)-alpha-D-Manp-(1->4)-alpha-L-Rhap
SMILES: C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](C)O[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2O)[C@H](O)C[C@H]1O
Compound: 1-stearoyl-2-oleoyl-sn-glycero-3-phosphocholine(1+)
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: valproate
SMILES: CCCC(CCC)C([O-])=O
Compound: 6-methoxy-2-octaprenylhydroquinone
SMILES: COc1cc(O)cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O
Compound: 5-methoxy-2-methyl-3-octaprenylhydroquinone
SMILES: COc1cc(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O
Compound: prostaglandin E2(1-)
SMILES: CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC([O-])=O
Compound: N-benzoylglycinate
SMILES: [O-]C(=O)CNC(=O)c1ccccc1
Compound: 1,2-di-O-arachidonoyl-sn-glycero-3-phosphocholine
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=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: 4,6-O-[(1R)-1-carboxyethylidene]-alpha-D-galactose
SMILES: C[C@]1(OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@H]2O1)C(O)=O
Compound: isothebaine
SMILES: [H][C@@]12Cc3cccc(OC)c3-c3c(O)c(OC)cc(CCN1C)c23
Compound: isotretinoin
SMILES: CC(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(C)=C\C(O)=O
Compound: 3-[2-(trifluoromethyl)phenyl]propanoyl group
SMILES: CC(=O)CCc1ccccc1C(F)(F)F
Compound: Isouvaretin
SMILES: COc1c(Cc2ccccc2O)c(O)cc(O)c1C(=O)CCc1ccccc1
Compound: cembrane
SMILES: CC1CCCC(C)CCC(CCC(C)CCC1)C(C)C
Compound: 2-(trifluoromethyl)benzoic acid
SMILES: OC(=O)c1ccccc1C(F)(F)F
Compound: 3-(trifluoromethyl)benzoic acid
SMILES: OC(=O)c1cccc(c1)C(F)(F)F
Compound: 4-(trifluoromethyl)benzoic acid
SMILES: OC(=O)c1ccc(cc1)C(F)(F)F
Compound: 2,5-bis(trifluoromethyl)benzoic acid
SMILES: OC(=O)c1cc(ccc1C(F)(F)F)C(F)(F)F
Compound: 4-bromobenzoic acid
SMILES: OC(=O)c1ccc(Br)cc1
Compound: Isovelleral
SMILES: C[C@]12C[C@@]1(C=O)C(C=O)=C[C@@H]1CC(C)(C)C[C@H]21
Compound: 6-bromohexanoic acid
SMILES: OC(=O)CCCCCBr
Compound: 5-chloropentanoic acid
SMILES: OC(=O)CCCCCl
Compound: (2,2,2-trifluoroethoxy)acetic acid
SMILES: OC(=O)COCC(F)(F)F
Compound: (E)-2-(trifluoromethyl)cinnamic acid
SMILES: OC(=O)\C=C\c1ccccc1C(F)(F)F
Compound: (E)-3-(trifluoromethyl)cinnamic acid
SMILES: OC(=O)\C=C\c1cccc(c1)C(F)(F)F
Compound: (E)-4-(trifluoromethyl)cinnamic acid
SMILES: OC(=O)\C=C\c1ccc(cc1)C(F)(F)F
Compound: 3-nitrocinnamic acid
SMILES: OC(=O)\C=C\c1cccc(c1)[N+]([O-])=O
Compound: 3-[2-(trifluoromethyl)phenyl]propanoic acid
SMILES: OC(=O)CCc1ccccc1C(F)(F)F
Compound: 4-chlorobenzoyl chloride
SMILES: ClC(=O)c1ccc(Cl)cc1
Compound: 2-chlorobenzoyl chloride
SMILES: ClC(=O)c1ccccc1Cl
Compound: Isowillardiine
SMILES: N[C@@H](Cn1c(=O)cc[nH]c1=O)C(O)=O
Compound: sodium silicate
SMILES: [Na+].[Na+].[O-][Si]([O-])=O
Compound: all-trans-decaprenyl diphosphate(3-)
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O
Compound: dilinoleoyl phosphatidylglycerol
SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
Compound: ditetradecanoyl phosphatidylglycerol
SMILES: C([C@H](CO)O)OP(=O)(O)OC[C@H](OC(CCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCC)=O
Compound: dipalmitoyl phosphatidylglycerol
SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCC
Compound: dilauroyl phosphatidylglycerol
SMILES: CCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCCCCCC
Compound: procainamide 4-hydroxylamine
SMILES: CCN(CC)CCNC(=O)c1ccc(NO)cc1
Compound: N-acetylprocainamide
SMILES: CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1
Compound: 4-nitrosoprocainamide
SMILES: CCN(CC)CCNC(=O)c1ccc(cc1)N=O
Compound: Isradipine
SMILES: CC1=C(C(C(=C(N1)C)C(=O)OC(C)C)C2=CC=CC3=NON=C32)C(=O)OC
Compound: beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf
SMILES: OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@H](OC[C@H]3O[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
Compound: 2-thiouridine
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=S
Compound: guanosine 3'-monophosphate(2-)
SMILES: Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H]1O
Compound: GPL P-II
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)CO[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]1O)OC
Compound: N-Ac-Asp-N(6)-lipoyl-KATIGFEVQEE
SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)CCCC[C@@H]1CCSS1)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Compound: alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-beta-Gal-(1->4)-beta-Glc-(1<->1')-N-stearoylsphingosine
SMILES: [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[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](CO)O[C@@H](O[C@@H]4[C@@H](CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCCCC)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: 1-O-(alpha-D-galactopyranosyl)-N-icosa-11,14-dienoylphytosphingosine
SMILES: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC
Compound: 1-O-(alpha-D-galactopyranosyl)-N-[8-(4-fluorophenyl)octanoyl]phytosphingosine
SMILES: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCc1ccc(F)cc1
Compound: itraconazole
SMILES: CCC(C)n1ncn(-c2ccc(cc2)N2CCN(CC2)c2ccc(OC[C@H]3CO[C@@](Cn4cncn4)(O3)c3ccc(Cl)cc3Cl)cc2)c1=O
Compound: floxuridine
SMILES: OC[C@H]1O[C@H](C[C@@H]1O)n1cc(F)c(=O)[nH]c1=O
Compound: 5-chlorouracil
SMILES: Clc1c[nH]c(=O)[nH]c1=O
Compound: 5-nitrouracil
SMILES: [O-][N+](=O)c1c[nH]c(=O)[nH]c1=O
Compound: Ivalin
SMILES: C[C@@]12C[C@H]3OC(=O)C(=C)[C@H]3C[C@H]1C(=C)C[C@H](O)C2
Compound: (2R,2(1)S)-8-ethenyl-2(1),2(2)-bis(methoxycarbonyl)-17-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13-propanoic acid
SMILES: COC(=O)CCc1c(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(O)=O)c5C)c(C=C)c4C)C1=CC=C([C@@H](C(=O)OC)[C@@]31C)C(=O)OC
Compound: (2S,2(1)R)-8-ethenyl-2(1),2(2)-bis(methoxycarbonyl)-17-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13-propanoic acid
SMILES: COC(=O)CCc1c(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(O)=O)c5C)c(C=C)c4C)C1=CC=C([C@H](C(=O)OC)[C@]31C)C(=O)OC
Compound: 3-deoxyglucosone
SMILES: [H]C(=O)C(=O)C[C@H](O)[C@H](O)CO
Compound: (2R,2(1)S)8-ethenyl-2(1),2(2)-bis(methoxycarbonyl)-13-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-17-propanoic acid
SMILES: COC(=O)CCc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)c(CCC(O)=O)c5C)[C@]1(C)[C@H](C(=O)OC)C(=CC=C41)C(=O)OC)c(C)c3C=C
Compound: (2S,2(1)R)-8-ethenyl-2(1),2(2)-bis(methoxycarbonyl)-13-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-17-propanoic acid
SMILES: COC(=O)CCc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)c(CCC(O)=O)c5C)[C@@]1(C)[C@@H](C(=O)OC)C(=CC=C41)C(=O)OC)c(C)c3C=C
Compound: (2R,2(1)S)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid
SMILES: Cc1c(CCC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)[C@]1(C)[C@H](C(O)=O)C(=CC=C51)C(O)=O)c(C)c4C=C)c(C)c3CCC(O)=O
Compound: (2S,2(1)R)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid
SMILES: Cc1c(CCC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)[C@@]1(C)[C@@H](C(O)=O)C(=CC=C51)C(O)=O)c(C)c4C=C)c(C)c3CCC(O)=O
Compound: fluprostenol
SMILES: O[C@@H](COc1cccc(c1)C(F)(F)F)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O
Compound: 3'-UMP(2-)
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1ccc(=O)[nH]c1=O
Compound: 2-keto-L-xylose
SMILES: [H][C@](O)(CO)[C@@]([H])(O)C(=O)C=O
Compound: (S)-timolol hemihydrate
SMILES: O.CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1.CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1
Compound: 1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide hydrochloride hydrate
SMILES: O.Cl.CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C
Compound: Jacareubin
SMILES: CC1(C)Oc2cc3oc4c(O)c(O)ccc4c(=O)c3c(O)c2C=C1
Compound: dextrobupivacaine
SMILES: CCCCN1CCCC[C@@H]1C(=O)Nc1c(C)cccc1C