MonarchInit/C3PO huggingface dataset:
Compound: ciguatoxin IJKLM ring fragment
SMILES: [H][C@@]12C[C@]3([H])O[C@]4([H])[C@@H](C)[C@H](C)[C@@]5(CCCO5)O[C@@]4([H])[C@@H](O)[C@H](C)[C@@]3([H])O[C@@]1([H])C[C@@H](C)C[C@@H](CO)[C@H](O)O2
Compound: butoconazole(1+)
SMILES: [H+].Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1
Compound: 5-nitroanthranilate
SMILES: Nc1ccc(cc1C([O-])=O)[N+]([O-])=O
Compound: 5-nitrosalicylate
SMILES: Oc1ccc(cc1C([O-])=O)[N+]([O-])=O
Compound: scopolamine(1+)
SMILES: C[NH+]1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)c1ccccc1
Compound: ciguatoxin HIJKLM cyclic acetal
SMILES: [H][C@]12C[C@@H](C)C[C@@]3([H])O[C@@]4(C)COC(CC(O)=O)O[C@]4([H])C[C@]3([H])O[C@]1([H])C[C@]1([H])O[C@]3([H])[C@@H](C)[C@H](C)[C@@]4(C[C@H](O)CO4)O[C@@]3([H])[C@@H](O)[C@H](C)[C@@]1([H])O2
Compound: scopolamine hydrobromide (anhydrous)
SMILES: Br.CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)c1ccccc1
Compound: scopolamine hydrobromide trihydrate
SMILES: O.O.O.Br.CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)c1ccccc1
Compound: ciguatoxin IJKLM cyclic acetal
SMILES: [H][C@]12COC(CC(O)=O)O[C@]1([H])C[C@H](C)C[C@]1([H])O[C@]3([H])[C@@H](C)[C@H](O)[C@]4(O)O[C@]5(CCCO5)[C@@H](C)[C@H](C)[C@@]4([H])O[C@@]3([H])C[C@@]1([H])O2
Compound: (4Z)-2,8:7,12:11,15:14,18:17,22-pentaanhydro-1,3-O-(2-carboxyethylidene)-4,5,6,9,10,13,19,20,21-nonadeoxy-L-arabino-L-allo-L-allo-docosa-4,9,20-trienitol
SMILES: [H][C@@]12COC(CC(O)=O)O[C@@]1([H])\C=C/C[C@@]1([H])O[C@@]3([H])C[C@@]4([H])O[C@@]5([H])CC=CCO[C@]5([H])[C@@H](O)[C@]4([H])O[C@]3([H])C=C[C@]1([H])O2
Compound: scopolamine methobromide
SMILES: [Br-].C[N+]1(C)[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)c1ccccc1
Compound: ciguatoxin CTX3C
SMILES: [H][C@]12C\C=C/C[C@@]3([H])O[C@@]4([H])C=C[C@@]5([H])O[C@@]6([H])[C@H](O)[C@@]7([H])OCC=CC[C@]7([H])O[C@]6([H])C[C@]5([H])O[C@]4([H])C\C=C/[C@]3([H])O[C@]1([H])C[C@@H](O)[C@]1(C)O[C@]3([H])C[C@H](C)C[C@]4([H])O[C@]5([H])[C@@H](C)[C@H](O)[C@]6([H])O[C@]7(CCCO7)[C@@H](C)[C@H](C)[C@@]6([H])O[C@@]5([H])C[C@@]4([H])O[C@@]3([H])C[C@@]1([H])O2
Compound: scutellarin
SMILES: O[C@H]1[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O)Oc1cc2oc(cc(=O)c2c(O)c1O)-c1ccc(O)cc1
Compound: 51-hydroxy ciguatoxin CTX3C
SMILES: [H][C@]12C\C=C/C[C@@]3([H])O[C@@]4([H])C=C[C@@]5([H])O[C@@]6([H])[C@H](O)[C@@]7([H])OCC=CC[C@]7([H])O[C@]6([H])C[C@]5([H])O[C@]4([H])C\C=C/[C@]3([H])O[C@]1([H])C[C@@H](O)[C@]1(C)O[C@]3([H])C[C@H](C)C[C@]4([H])O[C@]5([H])[C@@H](C)[C@H](O)[C@]6([H])O[C@]7(C[C@H](O)CO7)[C@@H](C)[C@H](C)[C@@]6([H])O[C@@]5([H])C[C@@]4([H])O[C@@]3([H])C[C@@]1([H])O2
Compound: ketoprofen
SMILES: CC(C(O)=O)c1cccc(c1)C(=O)c1ccccc1
Compound: 5-nitroanthranilic acid
SMILES: Nc1ccc(cc1C(O)=O)[N+]([O-])=O
Compound: 5-nitrosalicylic acid
SMILES: OC(=O)c1cc(ccc1O)[N+]([O-])=O
Compound: wogonin 7-O-beta-D-glucuronide
SMILES: COc1c(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)cc(O)c2c1oc(cc2=O)-c1ccccc1
Compound: baicalin(1-)
SMILES: O[C@H]1[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)C([O-])=O)Oc1cc2oc(cc(=O)c2c(O)c1O)-c1ccccc1
Compound: scutellarin(1-)
SMILES: O[C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1Oc1cc2oc(cc(=O)c2c(O)c1O)-c1ccc(O)cc1)C([O-])=O
Compound: wogonin 7-O-beta-D-glucuronate
SMILES: COc1c(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)cc(O)c2c1oc(cc2=O)-c1ccccc1
Compound: (S)-2-O-sulfonatolactate(2-)
SMILES: C[C@H](OS([O-])(=O)=O)C([O-])=O
Compound: 5-hydroxymethyl-2'-deoxyuridine
SMILES: OC[C@H]1O[C@H](C[C@@H]1O)n1cc(CO)c(=O)[nH]c1=O
Compound: (S)-3-sulfonatolactate(2-)
SMILES: O[C@H](CS([O-])(=O)=O)C([O-])=O
Compound: ketorolac
SMILES: N12C(C(C(=O)O)CC1)=CC=C2C(=O)C3=CC=CC=C3
Compound: chlorophyll f
SMILES: [H]C(=O)c1c(C=C)c2\C=C3/N=C(C=c4c(C)c5C(=O)[C@H](C(=O)OC)C6=c5n4[Mg]n2c1\C=C1/N=C6[C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]1C)C(CC)=C/3C
Compound: (R)-4-phosphopantoic acid
SMILES: CC(C)(COP(O)(O)=O)[C@@H](O)C(O)=O
Compound: (R)-4-phosphonatopantoate(3-)
SMILES: CC(C)(COP([O-])([O-])=O)[C@@H](O)C([O-])=O
Compound: 1-Caffeoyl-4-deoxyquinic acid
SMILES: O[C@H]1C[C@H](O)C[C@](C1)(OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O
Compound: ketorolac tromethamine
SMILES: [NH3+]C(CO)(CO)CO.[O-]C(=O)C1CCn2c1ccc2C(=O)c1ccccc1
Compound: germacra-1(10),4,11(13)-trien-12-oate
SMILES: C\C1=C/CC\C(C)=C\C[C@@H](CC1)C(=C)C([O-])=O
Compound: cocaine hydrochloride
SMILES: [Cl-].[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)[NH+]2C
Compound: cerebronic acid
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(O)C(O)=O
Compound: germacra-1(10),4,11(13)-trien-12-oic acid
SMILES: C\C1=C/CC\C(C)=C\C[C@@H](CC1)C(=C)C(O)=O
Compound: alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-D-Manp
SMILES: OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1O
Compound: solavetivol
SMILES: C[C@@H]1C[C@H](O)C=C(C)[C@]11CC[C@H](C1)C(C)=C
Compound: carbonyl dihydrazine
SMILES: NNC(=O)NN
Compound: alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp
SMILES: OC[C@H]1OC(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]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](O)[C@@H]1O
Compound: Reactive Blue 5
SMILES: Nc1c(cc(Nc2ccc(c(Nc3nc(Cl)nc(Nc4cccc(c4)S(O)(=O)=O)n3)c2)S(O)(=O)=O)c2C(=O)c3ccccc3C(=O)c12)S(O)(=O)=O
Compound: 5-hydroxypseudobaptigenin
SMILES: Oc1cc(O)c2c(c1)occ(-c1ccc3OCOc3c1)c2=O
Compound: C21-steroid
SMILES: C1CCCC2C1(C3C(CC2)C4C(CC3)(C(CC4)CC)C)C
Compound: XTP(4-)
SMILES: O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O
Compound: alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-D-Manp
SMILES: OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2OC(O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
Compound: (3Z)-hex-3-en-1-yl acetate
SMILES: CC/C=C\CCOC(C)=O
Compound: cyanidin 3-O-(2-O-beta-D-glucuronosyl)-beta-D-glucoside betaine
SMILES: OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@@H](O)[C@@H]1O
Compound: cyanidin 3-O-beta-D-glucoside betaine
SMILES: OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O
Compound: bistriflylimide anion
SMILES: FC(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F
Compound: 1,3-dimethylimidazolium
SMILES: Cn1cc[n+](C)c1
Compound: pratensein(1-)
SMILES: COc1ccc(cc1O)-c1coc2cc([O-])cc(O)c2c1=O
Compound: 1,3-dimethylimidazolium iodide
SMILES: [I-].Cn1cc[n+](C)c1
Compound: beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-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@H]4O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: 1-ethyl-3-methylimidazolium
SMILES: CCn1cc[n+](C)c1
Compound: 1-ethyl-3-methylimidazolium chloride
SMILES: [Cl-].CCn1cc[n+](C)c1
Compound: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp
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](O)O[C@H](CO)[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: khellin
SMILES: C12=C(C(=C3OC=CC3=C1OC)OC)OC(C)=CC2=O
Compound: Reactive Blue 5(3-)
SMILES: Nc1c(cc(Nc2ccc(c(Nc3nc(Cl)nc(Nc4cccc(c4)S([O-])(=O)=O)n3)c2)S([O-])(=O)=O)c2C(=O)c3ccccc3C(=O)c12)S([O-])(=O)=O
Compound: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc
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)O[C@@H](O[C@@H]4[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](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: 1-butyl-3-methylimidazolium
SMILES: C(N1C=[N+](C)C=C1)CCC
Compound: alpha-L-Fucp-(1->4)-[beta-D-Galp-(1->3)]-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](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@@H]3O)[C@H](NC(C)=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: 1-butyl-3-methylimidazolium iodide
SMILES: [I-].CCCCn1cc[n+](C)c1
Compound: 1-hexyl-3-methylimidazolium
SMILES: CCCCCCn1cc[n+](C)c1
Compound: bacillithiol
SMILES: N[C@@H](CS)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H](CC(O)=O)C(O)=O
Compound: 5-hydroxypseudobaptigenin(1-)
SMILES: Oc1cc([O-])cc2occ(-c3ccc4OCOc4c3)c(=O)c12
Compound: Khellol glucoside
SMILES: COc1c2ccoc2cc2oc(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(=O)c12
Compound: 1-hexyl-3-methylimidazolium chloride
SMILES: [Cl-].CCCCCCn1cc[n+](C)c1
Compound: 3-methyl-1-octylimidazolium
SMILES: CCCCCCCCn1cc[n+](C)c1
Compound: 3-methyl-1-octylimidazolium chloride
SMILES: [Cl-].CCCCCCCCn1cc[n+](C)c1
Compound: alpha-L-Fucp-(1->4)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)]-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](NC(C)=O)[C@@H](O[C@H](CO)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: (S)-beta-macrocarpene
SMILES: C1(C)=CC[C@@](C=2CC(CCC2)(C)C)(CC1)[H]
Compound: chrysobactin
SMILES: NCCCC[C@@H](NC(=O)c1cccc(O)c1O)C(=O)N[C@@H](CO)C(O)=O
Compound: achromobactin
SMILES: O[C@](CC(=O)NCCC(N1C(=O)CCC1(O)C([O-])=O)C([O-])=O)(CC(=O)OCCN1C(=O)CCC1(O)C([O-])=O)C([O-])=O
Compound: 1-decyl-3-methylimidazolium
SMILES: CCCCCCCCCCn1cc[n+](C)c1
Compound: 1-decyl-3-methylimidazolium chloride
SMILES: [Cl-].CCCCCCCCCCn1cc[n+](C)c1
Compound: 1-dodecyl-3-methylimidazolium
SMILES: CCCCCCCCCCCCn1cc[n+](C)c1
Compound: 1-dodecyl-3-methylimidazolium tetrafluoroborate
SMILES: F[B-](F)(F)F.CCCCCCCCCCCCn1cc[n+](C)c1
Compound: alpha-L-Fucp-(1->3)-[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](NC(C)=O)[C@@H](O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: 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)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[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: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-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](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: 2-tetradecenoic acid
SMILES: [H]C(CCCCCCCCCCC)=C([H])C(O)=O
Compound: 7-tetradecenoic acid
SMILES: [H]C(CCCCCC)=C([H])CCCCCC(O)=O
Compound: Kigelinone
SMILES: C[C@H](O)c1cc2c(o1)C(=O)c1c(O)cccc1C2=O
Compound: ferric-vibriobactin
SMILES: [H][C@@]12N=C(O[C@H]1C)c1cccc3[O-][Fe+3]456([O-]c7cccc(C(=O)NCCCN(CCCNC2=O)C(=O)[C@@]2([H])N=C(O[C@@H]2C)c2cccc([O-]4)c2[O-]5)c7[O-]6)[O-]c13
Compound: TDP
SMILES: Cc1cn([C@@H]2O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
Compound: 2'-(5-triphosphoribosyl)-3'-dephospho-CoA(6-)
SMILES: CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O[C@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)[C@@H]1O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCS
Compound: D-mannitol 1-phosphate(2-)
SMILES: OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O
Compound: dITP(4-)
SMILES: O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)n1cnc2c1nc[nH]c2=O
Compound: dTDP-4-acetamido-4,6-dideoxy-D-glucose(2-)
SMILES: C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1NC(C)=O
Compound: UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-D-glucosamine(1-)
SMILES: CCCCCCCCCCC[C@@H](O)CC(=O)O[C@@H]1[C@@H]([NH3+])C(O[C@H](CO)[C@H]1O)OP([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-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alaninate(4-)
SMILES: C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[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]1NC(C)=O)C([O-])=O)C([O-])=O
Compound: undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine(4-)
SMILES: C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1NC(C)=O)C([O-])=O)C([O-])=O
Compound: undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine(4-)
SMILES: C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O
Compound: (R)-chaulmoogric acid
SMILES: OC(=O)CCCCCCCCCCCC[C@@H]1CCC=C1
Compound: afatinib
SMILES: CN(C)C\C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
Compound: (S)-chaulmoogric acid
SMILES: OC(=O)CCCCCCCCCCCC[C@H]1CCC=C1
Compound: fructoselysine 6-phosphate(1-)
SMILES: [NH3+][C@@H](CCCC[NH2+]CC(=O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)C([O-])=O
Compound: fructosyllysine(1+)
SMILES: [NH3+][C@@H](CCCC[NH2+]CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C([O-])=O
Compound: L-alanyl-D-glutamate(1-)
SMILES: C[C@H]([NH3+])C(=O)N[C@H](CCC([O-])=O)C([O-])=O
Compound: L-alanyl-L-glutamate(1-)
SMILES: C[C@H]([NH3+])C(=O)N[C@@H](CCC([O-])=O)C([O-])=O
Compound: neratinib
SMILES: C1(=C(C=C2C(=C1)C(=C(C=N2)C#N)NC3=CC=C(C(=C3)Cl)OCC4=NC=CC=C4)OCC)NC(/C=C/CN(C)C)=O
Compound: canertinib
SMILES: Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl
Compound: 1-caffeoyl-beta-D-glucose
SMILES: OC[C@H]1O[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O
Compound: Knightinol
SMILES: CN1C2CCC1[C@H](C(O)c1ccccc1)[C@@H](C2)OC(C)=O
Compound: WZ4002
SMILES: COc1cc(ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C=C)c2)n1)N1CCN(C)CC1
Compound: L-alanyl-gamma-D-glutamyl-meso-diaminopimelate(1-)
SMILES: C[C@H]([NH3+])C(=O)N[C@H](CCC(=O)N[C@H](CCC[C@H]([NH3+])C([O-])=O)C([O-])=O)C([O-])=O
Compound: ITP(4-)
SMILES: O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O
Compound: psicosyllysine(1+)
SMILES: [NH3+][C@@H](CCCC[NH2+]CC(=O)[C@H](O)[C@H](O)[C@H](O)CO)C([O-])=O
Compound: dATP(4-)
SMILES: Nc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O1
Compound: trans-tetradec-2-enoyl-CoA(4-)
SMILES: CCCCCCCCCCC\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: trans-dec-2-enoyl-CoA(4-)
SMILES: CCCCCCC\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: knipholone
SMILES: COc1cc(O)c(c(O)c1C(C)=O)-c1c(C)cc(O)c2C(=O)c3c(O)cccc3C(=O)c12
Compound: TDP(3-)
SMILES: Cc1cn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
Compound: Kokusaginine
SMILES: COc1cc2nc3occc3c(OC)c2cc1OC
Compound: psicosyllysine
SMILES: N[C@@H](CCCCNCC(=O)[C@H](O)[C@H](O)[C@H](O)CO)C(O)=O
Compound: dGTP(4-)
SMILES: Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O1
Compound: decanoyl-CoA(4-)
SMILES: 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: fructoselysine 6-phosphate
SMILES: N[C@@H](CCCCNCC(=O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)C(O)=O
Compound: Kolanone
SMILES: CC(C)=CCC\C(C)=C\C[C@@]1(CC=C(C)C)C(=O)C(C(=O)c2ccccc2)=C(O)C(CC=C(C)C)=C1O
Compound: UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-D-glucosamine
SMILES: CCCCCCCCCCC[C@@H](O)CC(=O)O[C@@H]1[C@@H](N)C(O[C@H](CO)[C@H]1O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O
Compound: isopropyl beta-D-thiogalactopyranoside
SMILES: CC(C)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
Compound: (2E,4Z)-2-hydroxy-6-oxonona-2,4-dienedioate(2-)
SMILES: O\C(=C\C=C/C(=O)CCC([O-])=O)C([O-])=O
Compound: Kurchessine
SMILES: C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)N(C)C)N(C)C
Compound: (2E,4Z,7E)-2-hydroxy-6-oxonona-2,4,7-trienedioate(2-)
SMILES: O\C(=C\C=C/C(=O)/C=C/C([O-])=O)C([O-])=O
Compound: (E)-3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylate
SMILES: O[C@H]1C=CC=C(/C=C/C([O-])=O)[C@H]1O
Compound: GDP-beta-L-galactose(2-)
SMILES: Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
Compound: UDP-beta-L-arabinopyranose
SMILES: O[C@H]1CO[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]1O
Compound: 11,12-methyleneoctadecanoic acid
SMILES: CCCCCCC1CC1CCCCCCCCCC(O)=O
Compound: UDP-beta-L-arabinopyranose(2-)
SMILES: O[C@H]1CO[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]1O
Compound: kuwanone G
SMILES: CC(C)=CCc1c(oc2c([C@H]3C=C(C)C[C@H]([C@@H]3C(=O)c3ccc(O)cc3O)c3ccc(O)cc3O)c(O)cc(O)c2c1=O)-c1ccc(O)cc1O
Compound: UDP-beta-L-arabinofuranose
SMILES: OC[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]1O
Compound: (E)-3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylic acid
SMILES: O[C@H]1C=CC=C(/C=C/C(O)=O)[C@H]1O
Compound: UDP-beta-L-arabinofuranose(2-)
SMILES: OC[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]1O
Compound: (2E,4Z,7E)-2-hydroxy-6-oxonona-2,4,7-trienedioic acid
SMILES: OC(=O)\C=C\C(=O)\C=C/C=C(/O)C(O)=O
Compound: kuwanone H
SMILES: CC(C)=CCc1c(O)ccc(C(=O)[C@H]2[C@@H](CC(C)=C[C@@H]2c2c(O)cc(O)c3c2oc(c(CC=C(C)C)c3=O)-c2ccc(O)cc2O)c2ccc(O)cc2O)c1O
Compound: (2E,4Z)-2-hydroxy-6-oxonona-2,4-dienedioic acid
SMILES: OC(=O)CCC(=O)\C=C/C=C(/O)C(O)=O
Compound: (2Z,4E)-4-carboxylato-2-hydroxyhexa-2,4-dienedioate(3-)
SMILES: O\C(=C/C(=C\C([O-])=O)C([O-])=O)C([O-])=O
Compound: all-trans-6-methoxy-2-hexaprenylhydroquinone
SMILES: COc1cc(O)cc(C\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: all-trans-5-methoxy-2-methyl-3-hexaprenylhydroquinone
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)CCC=C(C)C)c1O
Compound: germacrene C
SMILES: CC(C)C1=C/C=C(C)/CC\C=C(C)\CC\1
Compound: dCTP(4-)
SMILES: Nc1ccn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O2)c(=O)n1
Compound: thiopental(1-)
SMILES: CCCC(C)C1(CC)C(=O)NC([S-])=NC1=O
Compound: levobupivacaine
SMILES: CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C
Compound: (2Z,4E)-4-carboxy-2-hydroxyhexa-2,4-dienedioic acid
SMILES: O=C(/C=C(/C(=O)O)\C=C(\C(O)=O)/O)O
Compound: UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-N-acetylglucosamine(2-)
SMILES: CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[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]1NC(C)=O
Compound: beta-D-ManNAcA-(1->4)-alpha-D-GlcNAc-1-diphospho-ditrans,polycis-undecaprenol(3-)
SMILES: CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1O[C@H]1[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]1CO)OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C([O-])=O
Compound: alpha-D-FucNAc4-(1->4)-beta-D-ManNAcA-(1->4)-D-GlcNAc-undecaprenyl diphosphate(3-)
SMILES: C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](NC(C)=O)[C@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]3CO)OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)O[C@@H]2C([O-])=O)[C@H](O)[C@@H](O)[C@H]1NC(C)=O
Compound: 1-carbapenem-3-carboxylic acid
SMILES: [H][C@]12CC=C(N1C(=O)C2)C(O)=O
Compound: heptosyl-(KDO)2-lipid A(6-)
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](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP([O-])([O-])=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO
Compound: cyanidin 3-O-(2-O-beta-D-glucuronosyl)-beta-D-glucoside
SMILES: OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@@H](O)[C@@H]1O
Compound: ADP-L-glycero-beta-D-manno-heptose(2-)
SMILES: [H][C@@]1(O[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO
Compound: (heptosyl)2-(KDO)2-lipid A(6-)
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](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP([O-])([O-])=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@H]2O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO
Compound: gamma-glutamyl-gamma-aminobutyraldehyde zwitterion
SMILES: [H]C(=O)CCCNC(=O)CC[C@H]([NH3+])C([O-])=O
Compound: N-acetyl-L-2-aminoadipate(2-)
SMILES: CC(=O)N[C@@H](CCCC([O-])=O)C([O-])=O
Compound: (3R,5S)-1-pyrroline-3-hydroxy-5-carboxylic acid
SMILES: [H][C@]1(C[C@@H](O)C=N1)C(O)=O
Compound: N-acetyl-L-2-aminoadipate 6-phosphate(3-)
SMILES: CC(=O)N[C@@H](CCCC(=O)OP([O-])([O-])=O)C([O-])=O
Compound: N-acetyl-L-2-aminoadipate semialdehyde
SMILES: [H]C(=O)CCC[C@H](NC(C)=O)C([O-])=O
Compound: N(2)-acetyl-L-lysine zwitterion
SMILES: CC(=O)N[C@@H](CCCC[NH3+])C([O-])=O
Compound: gamma-butyrobetainyl-CoA(3-)
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)CCC[N+](C)(C)C
Compound: N(1),N(5),N(10)-tri-p-coumaroyl spermidine
SMILES: [H]C(=CC1=CC=C(O)C=C1)C(=O)NCCCCN(CCCNC(=O)C([H])=CC1=CC=C(O)C=C1)C(=O)C([H])=CC1=CC=C(O)C=C1
Compound: N-acetyl-L-2-aminoadipic acid semialdehyde
SMILES: [H]C(=O)CCC[C@H](NC(C)=O)C(O)=O
Compound: N(1),N(5)-dihydroxyferuloyl-N(10)-sinapoyl spermidine
SMILES: COc1cc(\C=C\C(=O)NCCCN(CCCCNC(=O)\C=C\c2cc(OC)c(O)c(OC)c2)C(=O)\C=C\c2cc(O)c(O)c(OC)c2)cc(O)c1O
Compound: gamma-butyrobetainyl-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)CCC[N+](C)(C)C
Compound: D-psicose 6-phosphate(2-)
SMILES: OCC(=O)[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O
Compound: (KDO)2-(palmitoleoyl)-lipid IVA(6-)
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](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[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: gamma-glutamyl-gamma-aminobutyraldehyde
SMILES: [H]C(=O)CCCNC(=O)CC[C@H](N)C(O)=O
Compound: (KDO)2-(palmitoleoyl-myristoyl)-lipid A(6-)
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](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[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: (heptosyl)2-(KDO)2-lipid A
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](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@H]2O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO
Compound: (KDO)2-(lauroyl)-lipid IVA(6-)
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](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[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: (E)-hexadec-2-enoyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)/C=C/CCCCCCCCCCCCC)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: D-fructofuranose 6-phosphate(2-)
SMILES: OCC1(O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O
Compound: heptosyl-(KDO)2-lipid A
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](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO
Compound: alpha-L-Fucp-(1->2)-beta-D-Galp
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: ADP-L-glycero-beta-D-manno-heptose
SMILES: [H][C@@]1(O[C@@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO
Compound: 3-(2-chloroethyl)-5,5-dimethyldihydro-2(3H)-furanone
SMILES: CC1(C)CC(CCCl)C(=O)O1
Compound: alpha-D-FucNAc4-(1->4)-beta-D-ManNAcA-(1->4)-D-GlcNAc-undecaprenyl diphosphate
SMILES: C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](NC(C)=O)[C@H](O[C@@H]3[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]3O)O[C@@H]2C(O)=O)[C@H](O)[C@@H](O)[C@H]1NC(C)=O
Compound: UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-N-acetyl-alpha-glucosamine
SMILES: CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[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]1NC(C)=O
Compound: 3-(2-bromoethyl)-5,5-dimethyldihydro-2(3H)-furanone
SMILES: CC1(C)CC(CCBr)C(=O)O1
Compound: palmitoleoyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)CCCCCCC/C=C\CCCCCC)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: 3-[[(methylsulfonyl)oxy]ethyl]-5,5-dimethyldihydro-2(3H)-furanone
SMILES: CC(OS(C)(=O)=O)C1CC(C)(C)OC1=O
Compound: 3-(3-bromopropyl)-5,5-dimethyldihydro-2-furanone
SMILES: CC1(C)CC(CCCBr)C(=O)O1
Compound: undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine
SMILES: C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@@H](N)C(O)=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1NC(C)=O)C(O)=O)C(O)=O
Compound: 5,5-dimethyl-3-[2-(tosyloxy)ethyl]dihydro-2(3H)-furanone
SMILES: Cc1ccc(cc1)S(=O)(=O)OCCC1CC(C)(C)OC1=O
Compound: 3-{[2-(4-methoxyphenylsulfonyl)oxy]ethyl}-5,5-dimethyldihydro-2(3H)-furanone
SMILES: COc1ccc(cc1)S(=O)(=O)OCCC1CC(C)(C)OC1=O
Compound: 3-[2-(phenylsulfonyloxy)ethyl]-5,5-dimethyldihydro-2(3H)-furanone
SMILES: CC1(C)CC(CCOS(=O)(=O)c2ccccc2)C(=O)O1
Compound: 3-{[1-(4-chlorophenylsulfonyl)oxy]ethyl}-5,5-dimethyldihydro-2(3H)-furanone
SMILES: CC(OS(=O)(=O)c1ccc(Cl)cc1)C1CC(C)(C)OC1=O
Compound: D-glucopyranose 6-phosphate(2-)
SMILES: OC1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O
Compound: 5,5-dimethyl-3-{[1-(4-nitrophenylsulfonyl)oxy]ethyl}-dihydro-2(3H)-furanone
SMILES: CC(OS(=O)(=O)c1ccc(cc1)[N+]([O-])=O)C1CC(C)(C)OC1=O
Compound: 5,5-dimethyl-3-(1-thiocyanatoethyl)dihydro-2(3H)-furanone
SMILES: CC(SC#N)C1CC(C)(C)OC1=O
Compound: (5R)-5-isopropyl-2-methyl-2-cyclohexen-1-one
SMILES: CC(C)[C@@H]1CC=C(C)C(=O)C1
Compound: (5R)-2,3-dimethyl-5-isopropenyl-2-cyclohexene-1-one
SMILES: CC(=C)[C@H]1CC(=O)C(C)=C(C)C1
Compound: D-fructofuranose 6-phosphate
SMILES: OCC1(O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O
Compound: dUTP(4-)
SMILES: O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)n1ccc(=O)[nH]c1=O
Compound: (KDO)2-(palmitoleoyl-myristoyl)-lipid A
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](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[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: (KDO)2-(palmitoleoyl)-lipid IVA
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](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[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: D-psicose 6-phosphate
SMILES: OCC(=O)[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O
Compound: beta-D-ManNAcA-(1->4)-alpha-D-GlcNAc-1-diphospho-ditrans,polycis-undecaprenol
SMILES: CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1O[C@@H]1[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]1O)C(O)=O
Compound: dTDP-4-acetamido-4,6-dideoxy-D-galactose(2-)
SMILES: C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1NC(C)=O
Compound: farnesyl triphosphate(4-)
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O
Compound: L-alanyl-gamma-D-glutamyl-meso-diaminopimelic acid
SMILES: C[C@H](N)C(=O)N[C@H](CCC(=O)N[C@H](CCC[C@H](N)C(O)=O)C(O)=O)C(O)=O
Compound: L-alanyl-L-glutamic acid
SMILES: C[C@H](N)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Compound: L-alanyl-D-glutamic acid
SMILES: C[C@H](N)C(=O)N[C@H](CCC(O)=O)C(O)=O
Compound: D-hexopyranose 6-phosphate(2-)
SMILES: OC1O[C@H](COP([O-])([O-])=O)C(O)C(O)C1O
Compound: 7-epi-Kdo
SMILES: [H][C@@]1(O[C@](O)(C[C@@H](O)[C@H]1O)C(O)=O)[C@@H](O)CO
Compound: alpha-3,4-dehydro-3,4,5-trideoxy-Kdo-(2->8)-alpha-Kdo
SMILES: [H][C@]1(CC=C[C@@](OC[C@@H](O)[C@@]2([H])O[C@](O)(C[C@@H](O)[C@H]2O)C(O)=O)(O1)C(O)=O)[C@H](O)CO
Compound: 5-deoxy-4-epi-2,3-dehydro-Kdo-(4->8)-alpha-Kdo
SMILES: [H][C@]1(C[C@@H](OC[C@@H](O)[C@@]2([H])O[C@](O)(C[C@@H](O)[C@H]2O)C(O)=O)C=C(O1)C(O)=O)[C@H](O)CO
Compound: alpha-Kdo-(2->4)-alpha-Kdo-CH2OH
SMILES: [H][C@@]1(O[C@@](O)(CO)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@H](O)CO
Compound: alpha-D-galactosyl-N-tetradecanoylsphinganine
SMILES: CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC
Compound: D-glycero-alpha-D-manno-heptose 1-phosphate(2-)
SMILES: [H][C@@]1(O[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO
Compound: alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-[beta-D-GlcNAc-(1->6)]-D-GalNAc
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[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)OC(O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-D-GalpNAc
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)OC(O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: beta-D-GlcpNAc-(1->6)-D-GalpNAc
SMILES: O1[C@@H]([C@H](O)[C@H](O)[C@@H](NC(=O)C)C1O)CO[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2NC(=O)C)CO
Compound: beta-D-Gal-(1->3)-[beta-D-GlcNAc-(1->6)]-D-GalNAc
SMILES: CC(=O)N[C@H]1C(O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
Compound: 5-amino-4-oxo-2-tetradecylnonadecanamide
SMILES: CCCCCCCCCCCCCCC(N)C(=O)CC(CCCCCCCCCCCCCC)C(N)=O
Compound: 6-O-(2-amino-2-deoxy-alpha-D-glucosyl)-1D-myo-inositol 1-(6-mercaptohexyl)phosphate
SMILES: 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@@H](O)[C@@H](O)[C@H]1OP(O)(=O)OCCCCCCS
Compound: (alpha-D-Man)-(1->4)-(alpha-D-GlcN)-(1->6)-1-O-(6-thiohexylphosphono)-D-myo-inositol
SMILES: 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)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1OP(O)(=O)OCCCCCCS
Compound: S-(hydroxymethyl)mycothiol
SMILES: CC(=O)N[C@@H](CSCO)C(=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@H](O)[C@@H](O)[C@H]1O
Compound: [alpha-D-Man-(1->6)-alpha-D-Man-(1->4)-alpha-D-GlcN-(1->6)]-1-O-(6-thiohexylphosphono)-D-myo-inositol
SMILES: N[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1OP(O)(=O)OCCCCCCS
Compound: [alpha-D-Man-(1->2)-alpha-D-Man-(1->6)-alpha-D-Man-(1->4)-alpha-D-GlcN-(1->6)]-1-O-(6-thiohexylphosphono)-D-myo-inositol
SMILES: N[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1OP(O)(=O)OCCCCCCS
Compound: 4-phospho-(KDO)-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](OP([O-])([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: [6-O-(2-aminoethylphosphono)-alpha-D-Man-(1->2)-alpha-D-Man-(1->6)-alpha-D-Man-(1->4)-alpha-D-GlcN-(1->6)]-1-O-(6-thiohexylphosphono)-D-myo-inositol
SMILES: NCCOP(O)(=O)OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@@H](N)[C@H](O[C@@H]3CO)O[C@@H]3[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]3OP(O)(=O)OCCCCCCS)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
Compound: [alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->6)-alpha-D-Man-(1->4)-alpha-D-GlcN-(1->6)]-1-O-(6-thiohexylphosphono)-D-myo-inositol
SMILES: N[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1OP(O)(=O)OCCCCCCS
Compound: [alpha-D-Man-(1->2)-6-PEA-alpha-D-Man-(1->2)-alpha-D-Man-(1->6)-alpha-D-Man-(1->4)-alpha-D-GlcN-(1->6)]-1-O-(6-thiohexylphosphono)-D-myo-inositol
SMILES: NCCOP(O)(=O)OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@@H](N)[C@H](O[C@@H]3CO)O[C@@H]3[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]3OP(O)(=O)OCCCCCCS)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
Compound: D-glycero-beta-D-manno-heptose 1-phosphate(2-)
SMILES: [H][C@@]1(O[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO
Compound: beta-D-galactosyl-N-(nonadecanoyl)sphingosine
SMILES: CCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: alpha-Neu5Ac-(2->3)-D-Gal
SMILES: [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: [8)-alpha-Neu5Ac-(2->]6
SMILES: [H][C@]1(O[C@](O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O
Compound: 1-Carbazol-9-yl-3-(3,5-dimethylpyrazol-1-yl)-propan-2-ol
SMILES: Cc1cc(C)n(CC(O)Cn2c3ccccc3c3ccccc23)n1
Compound: [8)-alpha-Neu5Pr-(2->]6
SMILES: O([C@]1(O[C@]([C@@H]([C@H](C1)O)NC(CC)=O)([C@@H]([C@@H](CO)O[C@]2(O[C@]([C@@H]([C@H](C2)O)NC(CC)=O)([C@@H]([C@@H](CO)O[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(CC)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)O)O)[H])C(=O)O)O)[H])C(=O)O)[C@@H]([C@H]([C@@]4(O[C@](C[C@H](O)[C@H]4NC(CC)=O)(C(=O)O)O[C@@H]([C@H]([C@@]5(O[C@](C[C@H](O)[C@H]5NC(CC)=O)(C(=O)O)O[C@@H]([C@H]([C@@]6(O[C@](C[C@H](O)[C@H]6NC(CC)=O)(C(=O)O)O)[H])O)CO)[H])O)CO)[H])O)CO
Compound: alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](C)O[C@H]2O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]3NC(C)=O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
Compound: alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-L-Rhap-(1->2)-alpha-L-Rhap
SMILES: C[C@@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[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](C)[C@H](O)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H]5O)[C@H]4NC(C)=O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O
Compound: alpha-L-Rhap-(1->6)-D-Glcp
SMILES: C[C@@H]1O[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
Compound: alpha-D-Manp-(1->2)-alpha-D-Manp
SMILES: OC[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
Compound: alpha-D-Manp-(1->6)-alpha-D-Manp-(1->6)-D-Manp
SMILES: OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3OC(O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
Compound: alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)-D-Manp
SMILES: OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2OC(O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
Compound: alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp
SMILES: OC[C@H]1OC(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]2O)[C@@H](O)[C@@H]1O
Compound: flucloxcillanyl group
SMILES: [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1c(F)cccc1Cl)C(C)=O
Compound: alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)-alpha-D-Manp-(1->6)-D-Manp
SMILES: OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@H](OC[C@H]3OC(O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
Compound: alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)-D-Manp
SMILES: OC[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](O)[C@@H](CO)O[C@@H]2OC[C@H]2OC(O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
Compound: alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)-D-Manp
SMILES: O1C(O)[C@H]([C@@H](O)[C@H](O)[C@H]1CO[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@@H]5O)CO)CO)CO)CO)O
Compound: alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp
SMILES: O([C@@H]1[C@@H](O[C@H]2[C@@H](O)[C@H](O)[C@H](O[C@@H]2O[C@H]3[C@@H](O)[C@H](O)[C@H](OC3O)CO)CO)O[C@@H]([C@@H](O)[C@@H]1O)CO)[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@@H]5O)CO)CO
Compound: fluoroacetyl-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)CF
Compound: alpha-D-Glcp-(1->6)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp
SMILES: OC[C@H]1OC(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]2O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
Compound: alpha-D-Glcp-(1->6)-D-Manp
SMILES: OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanine
SMILES: C[C@H](N)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C)C(O)=O)C(O)=O
Compound: phenyl N-acetyl-alpha-D-glucosaminide
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1Oc1ccccc1
Compound: L-2-Aminoadipate adenylate
SMILES: N[C@@H](CCCC(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O
Compound: phenyl N-acetyl-beta-D-glucosaminide
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1ccccc1
Compound: cholesteryl 6-O-oleoyl-beta-D-galactoside
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)[C@H](O)[C@H](O)[C@H]1O)[C@H](C)CCCC(C)C
Compound: alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-D-GalpNAc
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]2[C@@H](O)[C@@H](CO)OC(O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp
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](NC(C)=O)[C@@H](O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: N,S-isopropylidene-D-penicillamine
SMILES: CC1(C)N[C@@H](C(O)=O)C(C)(C)S1
Compound: L-seryl-AMP
SMILES: N[C@@H](CO)C(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Compound: fluoroacetyl-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)CF
Compound: cholesteryl 6-O-palmitoyl-beta-D-galactoside
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](COC(=O)CCCCCCCCCCCCCCC)[C@H](O)[C@H](O)[C@H]1O)[C@H](C)CCCC(C)C
Compound: cholesteryl 6-O-decanoyl-beta-D-galactoside
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](COC(=O)CCCCCCCCC)[C@H](O)[C@H](O)[C@H]1O)[C@H](C)CCCC(C)C
Compound: cholesteryl 6-O-hexanoyl-beta-D-galactoside
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](COC(=O)CCCCC)[C@H](O)[C@H](O)[C@H]1O)[C@H](C)CCCC(C)C
Compound: cholesteryl 6-O-acetyl-beta-D-galactoside
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](COC(C)=O)[C@H](O)[C@H](O)[C@H]1O)[C@H](C)CCCC(C)C
Compound: cholesteryl 6-O-[15-(ethyldisulfanyl)pentadecanoyl]-beta-D-galactoside
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](COC(=O)CCCCCCCCCCCCCCSSCC)[C@H](O)[C@H](O)[C@H]1O)[C@H](C)CCCC(C)C
Compound: methyl 6-O-[15-(ethyldisulfanyl)pentadecanoyl]-beta-D-galactoside
SMILES: CCSSCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](OC)[C@H](O)[C@@H](O)[C@H]1O
Compound: phenyl 6-O-[15-(ethyldisulfanyl)pentadecanoyl]-beta-D-galactoside
SMILES: CCSSCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O
Compound: dTDP-4-acetamido-4,6-dideoxy-D-galactose
SMILES: C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1NC(C)=O
Compound: alpha-D-Manp-(1->3)-alpha-D-Manp
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-O-(6-O-alpha-D-xylosylphospho-alpha-D-mannopyranosyl)-alpha-D-mannopyranose
SMILES: OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O[C@H]2O[C@H](COP(O)(=O)O[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O
Compound: 3-O-(6-O-alpha-D-xylosylphospho-alpha-D-mannopyranosyl)-alpha-D-mannopyranose(1-)
SMILES: OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O[C@H]2O[C@H](COP([O-])(=O)O[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O
Compound: D-hexopyranose 6-phosphate
SMILES: OC1O[C@H](COP(O)(O)=O)C(O)C(O)C1O
Compound: oroxylin A
SMILES: COc1c(O)cc2oc(cc(=O)c2c1O)-c1ccccc1
Compound: 2-methylbutanenitrile
SMILES: CCC(C)C#N
Compound: oroxylin A 7-O-beta-D-glucuronide
SMILES: COc1c(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)cc2oc(cc(=O)c2c1O)-c1ccccc1
Compound: hydnocarpic acid
SMILES: OC(=O)CCCCCCCCCCC1CCC=C1
Compound: 13-cyclopent-2-en-1-yltridec-6-enoic acid
SMILES: [H]C(CCCCCCC1CCC=C1)=C([H])CCCCC(O)=O
Compound: oroxylin A 7-O-beta-D-glucuronate
SMILES: COc1c(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)cc2oc(cc(=O)c2c1O)-c1ccccc1
Compound: (R)-hydnocarpic acid
SMILES: OC(=O)CCCCCCCCCC[C@@H]1CCC=C1
Compound: gorlic acid
SMILES: OC(=O)CCCC\C=C/CCCCCC[C@@H]1CCC=C1
Compound: (+)-alpha-santalene
SMILES: [H][C@]12C[C@]3([H])[C@@]([H])(C1)[C@]3(C)[C@]2(C)CCC=C(C)C
Compound: (+)-endo-beta-bergamotene
SMILES: CC(C)=CCC[C@@]1(C)[C@H]2CCC(=C)[C@@H]1C2
Compound: (-)-endo-alpha-bergamotene
SMILES: CC(C)=CCC[C@@]1(C)[C@H]2CC=C(C)[C@@H]1C2
Compound: (1S,4aS)-1,4a-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene
SMILES: C[C@H]1CCC[C@@]2(C)CCC=CC12
Compound: ubiquinol-8
SMILES: COc1c(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)c(O)c1OC
Compound: ubiquinone-8
SMILES: COC1=C(OC)C(=O)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)=C(C)C1=O
Compound: menaquinol-8
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\Cc1c(C)c(O)c2ccccc2c1O
Compound: (+)-cubenene
SMILES: [H][C@]12C=C(C)CC=C1[C@@H](C)CC[C@@H]2C(C)C
Compound: (+)-epicubenol
SMILES: [H][C@]12C=C(C)CC[C@@]1(O)[C@@H](C)CC[C@@H]2C(C)C
Compound: cis-muurola-3,5-diene
SMILES: [H][C@@]12CC=C(C)C=C1[C@H](CC[C@H]2C)C(C)C
Compound: cis-muurola-4(14),5-diene
SMILES: [H][C@@]12CCC(=C)C=C1[C@H](CC[C@H]2C)C(C)C
Compound: (+)-alpha-barbatene
SMILES: [H][C@@]12C[C@@](C)(CC=C1C)[C@@]1(C)CCC[C@@]21C
Compound: benzenamine sulfate
SMILES: OS(=O)(=O)Nc1ccccc1
Compound: L-cysteinylglycine zwitterion
SMILES: [NH3+][C@@H](CS)C(=O)NCC([O-])=O
Compound: L-prolylglycine
SMILES: C([C@H]1NCCC1)(=O)NCC(O)=O
Compound: L-prolinylglycine zwitterion
SMILES: [O-]C(=O)CNC(=O)[C@@H]1CCC[NH2+]1
Compound: L-ascorbate 6-phosphate(3-)
SMILES: [H][C@@]1(OC(=O)C(O)=C1[O-])[C@@H](O)COP([O-])([O-])=O
Compound: (-)-alpha-gurjunene
SMILES: [H][C@]12CCC(C)=C1[C@@]1([H])[C@@]([H])(CC[C@H]2C)C1(C)C
Compound: (+)-valencene
SMILES: C[C@@H]1CCC=C2CC[C@H](C[C@@]12C)C(C)=C
Compound: L-ascorbic acid 6-phosphate
SMILES: [H][C@@]1(OC(=O)C(O)=C1O)[C@@H](O)COP(O)(O)=O
Compound: dinoflagellate luciferin
SMILES: [H][C@@]1(N\C([C@@H](CCC(O)=O)[C@@H]1C)=C1\CC(=O)c2c(C)c(Cc3[nH]c(CC4NC(=O)C(C)=C4C=C)c(C)c3CC)[nH]c12)C(O)=O
Compound: 3-demethylubiquinol-8
SMILES: COc1c(O)c(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: dinoflagellate luciferin(2-)
SMILES: [H][C@@]1(N\C([C@@H](CCC([O-])=O)[C@@H]1C)=C1\CC(=O)c2c(C)c(Cc3[nH]c(CC4NC(=O)C(C)=C4C=C)c(C)c3CC)[nH]c12)C([O-])=O
Compound: oxidized dinoflagellate luciferin
SMILES: [H][C@@]1(N\C([C@@H](CCC(O)=O)[C@@H]1C)=C1\C(=O)C(=O)c2c(C)c(Cc3[nH]c(CC4NC(=O)C(C)=C4C=C)c(C)c3CC)[nH]c12)C(O)=O
Compound: oxidized dinoflagellate luciferin(2-)
SMILES: [H][C@@]1(N\C([C@@H](CCC([O-])=O)[C@@H]1C)=C1\C(=O)C(=O)c2c(C)c(Cc3[nH]c(CC4NC(=O)C(C)=C4C=C)c(C)c3CC)[nH]c12)C([O-])=O
Compound: carbimazole
SMILES: CCOC(=O)n1ccn(C)c1=S
Compound: 4-{[4-(dimethylamino)phenyl]diazenyl}phenyl-beta-lactoside
SMILES: CN(C)c1ccc(cc1)N=Nc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1
Compound: alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc
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](CO)OC(O)[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]1O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Glcp-(1->4)]-beta-D-Galp
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](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@@H]2[C@@H](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]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO