MonarchInit/C3PO huggingface dataset:
Compound: Pseudobaptigenin 7-O-glucoside
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=CC=3OC=C(C(=O)C3C=C2)C4=CC=5OCOC5C=C4)CO
Compound: Triethanolamine myristate
SMILES: OC(=O)CCCCCCCCCCCCC.OCCN(CCO)CCO
Compound: Quercetin 3-(2'''-feruloylsophoroside)
SMILES: O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)CO)[C@@H]5OC([C@@H](O)[C@H](O)C5OC(=O)/C=C/C6=CC(OC)=C(O)C=C6)CO
Compound: Quercetin 3,3'-dimethyl ether 4'-glucoside
SMILES: O1C([C@@H](O)C(O)C(O)[C@@H]1OC2=C(OC)C=C(C=C2)C=3OC=4C(C(=O)C3OC)=C(O)C=C(O)C4)CO
Compound: Quercetin 3-sophoroside
SMILES: O(C1C(O)[C@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)CO)[C@@H]5OC([C@@H](O)C(O)[C@H]5O)CO
Compound: Salicifolioside A
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC)C(O)=C(C(OC)=C2)C(=O)CCC3=CC=CC=C3)CO[C@@H]4OC([C@@H](O)[C@H](O)C4O)CO
Compound: Salviadelphin
SMILES: O1C([C@@H](OC(=O)CC(O)=O)[C@H](O)C(O)[C@@H]1OC=2C3=CC(O[C@@H]4OC([C@@H](O)C(O)C4O)COC(=O)/C=C/C5=CC(O)=C(O)C=C5)=C([O+]=C3C=C(O)C2)C6=CC(O)=C(O)C(O)=C6)COC(=O)CC(O)=O
Compound: Spinacetin 3-rutinoside
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(OC3=C(C2=O)C(O)=C(OC)C(O)=C3)C4=CC(OC)=C(O)C=C4)COC5OC(C(O)C(O)C5O)C
Compound: Sucrose monopalmitate
SMILES: O1C(OC2OC(C(O)C(O)C2O)CO)(C(O)C(O)C1CO)CO.OC(=O)CCCCCCCCCCCCCCC
Compound: toosendanin
SMILES: O1[C@@]23[C@]4([C@@]([C@]56[C@@](C[C@H]4O)([C@]([C@H](OC(=O)C)C[C@@H]5O)([C@@H](OC6)O)C)[H])(C(=O)[C@H](OC(=O)C)[C@]2([C@@H](C[C@@]13[H])C=7C=COC7)C)[H])C
Compound: Tragopogonsaponin C
SMILES: O([C@@H]1C(C2[C@@](C3[C@]([C@]4(C([C@]5([C@@]([C@H](O)C4)(CCC(C5)(C)C)C(O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6OC(=O)/C=C/C7=CC(OC)=C(O)C=C7)=O)[H])=CC3)C)(CC2)C)(CC1)C)(C)C)[C@@H]8O[C@@H]([C@@H](O)[C@H](O)[C@H]8O)C(O)=O
Compound: TRIFLUOROACETIC ACID ETHYL ESTER
SMILES: FC(F)(F)C(OCC)=O
Compound: Vitisin C
SMILES: O1[C@@H]([C@H](C2=C([C@@]3([C@@H](OC4=C3C=C(C=C4)/C=C/C5=C6[C@@H]([C@H](OC6=CC(O)=C5)C7=CC=C(O)C=C7)C8=CC(O)=CC(O)=C8)C9=CC=C(O)C=C9)[H])C=C(O)C=C12)C%10=CC(O)=CC(O)=C%10)C%11=CC=C(O)C=C%11
Compound: Garciduol B
SMILES: O1C=2C(=C(O)C(C=3C(O)=C(C(O)=CC3OC)C(=O)C4=CC(O)=CC=C4)=CC2O)C(=O)C5=C1C(O)=CC=C5
Compound: Garciduol C
SMILES: O1C=2C(C=3C(O)=C(C(O)=CC3OC)C(=O)C4=CC=CC=C4)=CC(O)=C(O)C2C(=O)C5=C1C(O)=CC=C5
Compound: Gemichalcone C
SMILES: OC=1C(C/C=C(\COC(=O)\C=C\C2=CC(OC)=C(O)C=C2)/C)=C(O)C=CC1C(=O)/C=C/C3=C(O)C=C(O)C=C3
Compound: 3-oxo-chol-4-ene-(22S)-hydroxy-24-oyl-CoA(4-)
SMILES: C(C[C@@H]([C@]([C@@]1([C@]2(CC[C@@]3([C@]4(CCC(C=C4CC[C@]3([C@@]2(CC1)[H])[H])=O)C)[H])C)[H])(C)[H])O)(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]5O[C@@H](N6C7=C(C(=NC=N7)N)N=C6)[C@@H]([C@@H]5OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O
Compound: trans-sinapoyl-AMP(1-)
SMILES: N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP([O-])(OC(=O)/C=C/C4=CC(=C(C(=C4)OC)O)OC)=O)[C@H]([C@H]3O)O
Compound: Ala-Lys(1+)
SMILES: C[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C([O-])=O
Compound: Ala-Val zwitterion
SMILES: CC(C)[C@H](NC(=O)[C@H](C)[NH3+])C([O-])=O
Compound: alpha-L-Fucp-(1->3)-{beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)}-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]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: alpha-L-Fucp-(1->6)-{beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)}-beta-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: (2R)-2-methyl-3-oxopropanoic acid
SMILES: C[C@H](C=O)C(O)=O
Compound: alpha-L-Fucp-(1->6)-{alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)}-beta-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: dTDP-3-amino-4-oxo-2,3,6-trideoxy-L-allose
SMILES: P(OC[C@H]1O[C@@H](N2C=C(C(=O)NC2=O)C)C[C@@H]1O)(OP(O[C@H]3O[C@H](C(=O)[C@H](N)C3)C)(O)=O)(O)=O
Compound: dTDP-4-hydroxyamino-4,6-dideoxy-alpha-D-glucose
SMILES: P(O[C@H]1O[C@@H]([C@@H](NO)[C@H](O)[C@H]1O)C)(OP(OC[C@H]2O[C@@H](N3C=C(C(=O)NC3=O)C)C[C@@H]2O)(O)=O)(O)=O
Compound: L-isoglutamine
SMILES: N[C@@H](CCC(O)=O)C(N)=O
Compound: D-isoglutamine
SMILES: N[C@H](CCC(O)=O)C(N)=O
Compound: alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]5[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]5CO)O[C@@H]4CO)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: BAY-826
SMILES: CC1=CC(C)=C(NC(=O)C2=CC(=CC(=C2)C#N)S(F)(F)(F)(F)F)C=C1N1C=CN2N=C(C=C12)C1=CC=CN=C1
Compound: ciprofloxacin zwitterion
SMILES: [O-]C(=O)C1=CN(C2CC2)C2=CC(N3CC[NH2+]CC3)=C(F)C=C2C1=O
Compound: 7-methyl-1,2-dihydronaphthalene-1,2-diol
SMILES: CC1=CC=C2C=CC(O)C(O)C2=C1
Compound: ciprofloxacin(1+)
SMILES: OC(=O)C1=CN(C2CC2)C2=CC(N3CC[NH2+]CC3)=C(F)C=C2C1=O
Compound: alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3O[C@H]3[C@H](O)[C@@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]5[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]5CO)O[C@@H]4CO)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)-[alpha-D-Manp-(1->3)]-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]5[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]5CO)O[C@@H]4CO)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)O[C@H](CO)[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: leupeptin(1+)
SMILES: [H]C(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O
Compound: alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-{alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)}-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]5[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]5CO)O[C@@H]4CO)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@@H]3O)O[C@H](CO)[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: 8-hydroxyquinoline N-oxide(1-)
SMILES: [O-]C1=CC=CC2=CC=C[N+]([O-])=C12
Compound: alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-{alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)}-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->3)]-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-alpha-D-Manp-(1->6)]-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->3)]-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: 6-hydroxyphenazine-1-carboxylate
SMILES: OC1=CC=CC2=NC3=C(C=CC=C3N=C12)C([O-])=O
Compound: G[3'-5']pAp[3']
SMILES: P(O[C@@H]1[C@H](O[C@H]([C@@H]1O)N2C=NC=3C(=NC=NC32)N)COP(O[C@@H]4[C@H](O[C@H]([C@@H]4O)N5C=NC=6C(NC(=NC65)N)=O)CO)(=O)[O-])([O-])(=O)[O-]
Compound: U[3'-5']pAp[3']
SMILES: P(O[C@@H]1[C@H](O[C@H]([C@@H]1O)N2C=NC=3C(=NC=NC32)N)COP(O[C@@H]4[C@H](O[C@H]([C@@H]4O)N5C=CC(NC5=O)=O)CO)(=O)[O-])([O-])(=O)[O-]
Compound: sanguiin H6
SMILES: O1C2(C(OC(=O)C3=C(C=4C(C(OC2([H])[H])=O)=C(C(O[H])=C(O[H])C4O[H])[H])C(O[H])=C(O[H])C(O[H])=C3OC5=C(C(C(OC6(OC7(C(OC(=O)C=8C(C=9C(C(OC7([H])[H])=O)=C(C(O[H])=C(O[H])C9O[H])[H])=C(O[H])C(O[H])=C(O[H])C8[H])(C%10(OC(=O)C=%11C(C=%12C(C(OC%106[H])=O)=C(C(O[H])=C(O[H])C%12O[H])[H])=C(O[H])C(O[H])=C(O[H])C%11[H])[H])[H])[H])[H])=O)=C(C(O[H])=C5O[H])[H])[H])(C%13(OC(=O)C=%14C(C=%15C(C(OC%13(C1(OC(=O)C%16=C(C(O[H])=C(O[H])C(O[H])=C%16[H])[H])[H])[H])=O)=C(C(O[H])=C(O[H])C%15O[H])[H])=C(O[H])C(O[H])=C(O[H])C%14[H])[H])[H])[H]
Compound: lambertianin C
SMILES: O1[C@]2([C@@](OC(=O)C3=C(C=4C(C(OC2([H])[H])=O)=C(C(O[H])=C(O[H])C4O[H])[H])C(O[H])=C(O[H])C(O[H])=C3OC5=C(C(C(O[C@@]6(O[C@]7([C@@](OC(=O)C=8C(C=9C(C(OC7([H])[H])=O)=C(C(O[H])=C(O[H])C9O[H])[H])=C(O[H])C(O[H])=C(O[H])C8[H])([C@@]%10(OC(=O)C=%11C(C=%12C(C(O[C@]%106[H])=O)=C(C(O[H])=C(O[H])C%12O[H])[H])=C(O[H])C(O[H])=C(O[H])C%11[H])[H])[H])[H])[H])=O)=C(C(O[H])=C5O[H])[H])[H])([C@@]%13(OC(=O)C=%14C(C=%15C(C(O[C@]%13([C@@]1(OC(=O)C%16=C(C(O[H])=C(O[H])C(O[H])=C%16[H])[H])[H])[H])=O)=C(C(O[H])=C(O[H])C%15O[H])[H])=C(O[H])C(O[H])=C(O[H])C%14[H])[H])[H])[H]
Compound: arecatannin a2
SMILES: O1C2=C([C@H](C=3C=4O[C@@H]([C@H](O)[C@H](C4C(O)=CC3O)C=5C=6O[C@@H]([C@@H](O)CC6C(O)=CC5O)C7=CC(O)=C(O)C=C7)C8=CC(O)=C(O)C=C8)[C@@H](O)[C@H]1C9=CC(O)=C(O)C=C9)C(O)=CC(O)=C2[C@H]%10C%11=C(O[C@@H]([C@@H]%10O)C%12=CC(O)=C(O)C=C%12)C=C(O)C=C%11O
Compound: 6-hydroxyphenazine-1-carboxylic acid
SMILES: OC(=O)C1=C2N=C3C=CC=C(O)C3=NC2=CC=C1
Compound: alpha-L-Fucp-(1->6)-[beta-D-GalpNAc-(1->4)]-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)-[beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]5[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]5CO)O[C@@H]4CO)[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: foslevodopa
SMILES: N[C@@H](CC1=CC=C(OP(O)(O)=O)C(O)=C1)C(O)=O
Compound: N(6)-[(R)-dihydrolipoyl]-AMP(1-)
SMILES: NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(CCCC[C@H](CCS)S)=O)[O-])[C@@H](O)[C@H]3O
Compound: foscarbidopa
SMILES: C[C@@](CC1=CC=C(OP(O)(O)=O)C(O)=C1)(NN)C(O)=O
Compound: 3'-dehydrocarminate(2-)
SMILES: C=1(C(=C2C(C3=C(C=C(O)C(C([O-])=O)=C3C)C(C2=C(O)C1[O-])=O)=O)O)[C@@H]4O[C@@H]([C@H](C([C@H]4O)=O)O)CO
Compound: N-phenyl-D-glucopyranosylamine
SMILES: OC[C@H]1OC(NC2=CC=CC=C2)[C@H](O)[C@@H](O)[C@@H]1O
Compound: polyporic acid anion(1-)
SMILES: O=C1C(O)=C(C(=O)C(=C1C2=CC=CC=C2)[O-])C3=CC=CC=C3
Compound: ascocorynin anion(1-)
SMILES: O=C1C([O-])=C(C(=O)C(=C1C2=CC=C(C=C2)O)O)C3=CC=CC=C3
Compound: Tetrahydoxy-flavanone pentoside
SMILES: O(C1OC[C@@H](O)[C@@H](O)[C@@H]1O)C2C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4
Compound: Hexahydroxy-flavone (myricetin) pentoside
SMILES: O1C(OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C(O)=C4)C(O)C(O)C(O)C1
Compound: Tetrahydroxy-methoxy-flavanone (dihydrorhamnetin) hexoside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C3=C(OC(C(O)C3=O)C4=CC(O)=C(O)C=C4)C=C(OC)C2)CO
Compound: Tetrahydroxy-dimethoxy-flavone (syringetin) p-coumaroyl-hexoside
SMILES: O1[C@@H]([C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC(OC)=C(O)C(OC)=C5)CO
Compound: cyclic A(3'-5')pA(3'-5')pA(3'-5')p(3-)
SMILES: [C@@H]1(N2C3=C(C(N)=NC=N3)N=C2)O[C@H]4[C@H]([C@H]1O)OP(=O)([O-])OC[C@H]5O[C@@H](N6C7=C(C(N)=NC=N7)N=C6)[C@@H]([C@@H]5OP([O-])(=O)OC[C@H]8O[C@@H](N9C%10=C(C(N)=NC=N%10)N=C9)[C@@H]([C@@H]8OP(OC4)(=O)[O-])O)O
Compound: 7-methylmellein
SMILES: CC1CC2=CC=C(C)C(O)=C2C(=O)O1
Compound: 7-carboxymellein(1-)
SMILES: C(C=1C(O)=C2C(CC(C)OC2=O)=CC1)([O-])=O
Compound: ochratoxin B(1-)
SMILES: C[C@@H]1CC2=CC=C(C(=O)N[C@@H](CC3=CC=CC=C3)C([O-])=O)C(O)=C2C(=O)O1
Compound: ochratoxin alpha(1-)
SMILES: C=1(C2=C(C(=CC1C(=O)[O-])Cl)C[C@H](OC2=O)C)O
Compound: cyanidin 3-O-[6-O-(4-O-beta-D-glucosyl-p-coumaroyl)-2-O-(beta-D-xylosyl)-beta-D-glucosyl]-5-O-beta-D-glucoside
SMILES: C1=C(C=C(C2=C1[O+]=C(C(=C2)O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)O)O)COC(/C=C/C5=CC=C(C=C5)O[C@@H]6O[C@@H]([C@H]([C@@H]([C@H]6O)O)O)CO)=O)C7=CC(=C(C=C7)O)O)O[C@@H]8O[C@@H]([C@H]([C@@H]([C@H]8O)O)O)CO)[O-]
Compound: cyanidin 3-O-[6-O-(4-O-beta-D-glucosyl-p-coumaroyl)-2-O-(2-O-sinapoyl-beta-D-xylosyl)-beta-D-glucosyl]-5-O-beta-D-glucoside
SMILES: C1=C(C=C(C2=C1[O+]=C(C(=C2)O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)OC(/C=C/C5=CC(=C(C(=C5)OC)O)OC)=O)O)O)COC(/C=C/C6=CC=C(C=C6)O[C@@H]7O[C@@H]([C@H]([C@@H]([C@H]7O)O)O)CO)=O)C8=CC(=C(C=C8)O)O)O[C@@H]9O[C@@H]([C@H]([C@@H]([C@H]9O)O)O)CO)[O-]
Compound: A[3'-5']pA[3'-5']pAp[3'](4-)
SMILES: [C@@H]1(N2C3=C(C(N)=NC=N3)N=C2)O[C@@H]([C@H]([C@H]1O)OP(=O)([O-])[O-])COP(O[C@@H]4[C@H](O[C@@H](N5C6=C(C(N)=NC=N6)N=C5)[C@@H]4O)COP(O[C@@H]7[C@H](O[C@@H](N8C9=C(C(N)=NC=N9)N=C8)[C@@H]7O)CO)([O-])=O)(=O)[O-]
Compound: (19Z)-geissoschizine
SMILES: [H][C@@]12C[C@H](\C(=C\O)C(=O)OC)\C(CN1CCC1=C2NC2=CC=CC=C12)=C\C
Compound: G[3'-5']pA[3'-5']pAp[3'](4-)
SMILES: [C@@H]1(N2C3=C(C(N)=NC=N3)N=C2)O[C@@H]([C@H]([C@H]1O)OP(=O)([O-])[O-])COP(O[C@@H]4[C@H](O[C@@H](N5C6=C(C(N)=NC=N6)N=C5)[C@@H]4O)COP(O[C@@H]7[C@H](O[C@@H](N8C9=C(C(=O)NC(=N9)N)N=C8)[C@@H]7O)CO)([O-])=O)(=O)[O-]
Compound: A[3'-5']pG[3'-5']pAp[3'](4-)
SMILES: [C@@H]1(N2C3=C(C(N)=NC=N3)N=C2)O[C@@H]([C@H]([C@H]1O)OP(=O)([O-])[O-])COP(O[C@@H]4[C@H](O[C@@H](N5C6=C(C(=O)NC(=N6)N)N=C5)[C@@H]4O)COP(O[C@@H]7[C@H](O[C@@H](N8C9=C(C(N)=NC=N9)N=C8)[C@@H]7O)CO)([O-])=O)(=O)[O-]
Compound: N-carbamoyl-L-tryptophanate
SMILES: C1(=CNC2=C1C=CC=C2)C[C@@H](C(=O)[O-])NC(=O)N
Compound: N-carbamoyl-L-alaninate
SMILES: C([C@H](C)NC(N)=O)(=O)[O-]
Compound: cyanidin 3-O-[6-O-(p-coumaroyl)-2-O-(beta-D-xylosyl)-beta-D-glucosyl]-5-O-beta-D-glucoside
SMILES: C1=C(C=C(C2=C1[O+]=C(C(=C2)O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)O)O)COC(/C=C/C5=CC=C(C=C5)O)=O)C6=CC(=C(C=C6)O)O)O[C@@H]7O[C@@H]([C@H]([C@@H]([C@H]7O)O)O)CO)[O-]
Compound: cyanidin 3-O-[6-O-(p-coumaroyl)-2-O-(beta-D-xylosyl)-beta-D-glucosyl]-5-O-(6-O-malonyl-beta-D-glucoside)(1-)
SMILES: C1=C(C=C(C2=C1[O+]=C(C(=C2)O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)O)O)COC(/C=C/C5=CC=C(C=C5)O)=O)C6=CC(=C(C=C6)O)O)O[C@@H]7O[C@@H]([C@H]([C@@H]([C@H]7O)O)O)COC(CC([O-])=O)=O)[O-]
Compound: (12Z)-10-hydroxyoctadec-12-enoic acid
SMILES: CCCCC\C=C/CC(O)CCCCCCCCC(O)=O
Compound: 10-oxo-12(Z)-octadecenoic acid
SMILES: O=C(CCCCCCCCC(O)=O)C/C=C\CCCCC
Compound: 8-iso-prostaglandin F1alpha
SMILES: O[C@@H]1[C@H]([C@H]([C@H](O)C1)/C=C/[C@@H](O)CCCCC)CCCCCCC(O)=O
Compound: cyanidin 3-O-[6-O-(p-coumaroyl)-2-O-(2-O-sinapoyl-beta-D-xylosyl)-beta-D-glucosyl]-5-O-beta-D-glucoside
SMILES: C1=C(C=C(C2=C1[O+]=C(C(=C2)O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)OC(/C=C/C5=CC(=C(C(=C5)OC)O)OC)=O)O)O)COC(/C=C/C6=CC=C(C=C6)O)=O)C7=CC(=C(C=C7)O)O)O[C@@H]8O[C@@H]([C@H]([C@@H]([C@H]8O)O)O)CO)[O-]
Compound: cyanidin 3-O-[6-O-(p-coumaroyl)-2-O-(2-O-sinapoyl-beta-D-xylosyl)-beta-D-glucosyl]-5-O-(6-O-malonyl-beta-D-glucoside)(1-)
SMILES: C1=C(C=C(C2=C1[O+]=C(C(=C2)O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)OC(/C=C/C5=CC(=C(C(=C5)OC)O)OC)=O)O)O)COC(/C=C/C6=CC=C(C=C6)O)=O)C7=CC(=C(C=C7)O)O)O[C@@H]8O[C@@H]([C@H]([C@@H]([C@H]8O)O)O)COC(CC([O-])=O)=O)[O-]
Compound: N-carbamoyl-L-phenylalaninate
SMILES: C([C@@H](C([O-])=O)NC(N)=O)C1=CC=CC=C1
Compound: LY 379268
SMILES: [H][C@@]12OC[C@@](N)(C(O)=O)[C@]1([H])[C@H]2C(O)=O
Compound: 4-O-demethylbarbatate
SMILES: CC1=CC(=C(C)C(=C1C(=O)OC=2C=C(C)C(=C(C2C)O)C(=O)[O-])O)O
Compound: proatranorin I
SMILES: CC1=CC(=C(C)C(=C1C(=O)OC=2C=C(C)C(=C(C2C)O)C(=O)OC)O)O
Compound: proatranorin II
SMILES: CC1=CC(=C(CO)C(=C1C(=O)OC=2C=C(C)C(=C(C2C)O)C(=O)[O-])O)O
Compound: proatranorin III
SMILES: CC1=CC(=C(C=O)C(=C1C(=O)OC=2C=C(C)C(=C(C2C)O)C(=O)[O-])O)O
Compound: (Z)-beta-damascenone
SMILES: O=C(C=1C(CC=CC1C)(C)C)/C=C\C
Compound: 10,11-epoxycalamenene
SMILES: O1[C@@]2(CCC(C1(C)C)C3=C2C=CC(=C3)C)C
Compound: didemethylasterriquinone D(1-)
SMILES: C1=CC=C2C(=C1)C(=CN2)C3=C(C(C(C4=CNC5=CC=CC=C45)=C(C3=O)[O-])=O)O
Compound: S-(3-hydroxypropyl)-thioacetate
SMILES: CC(=O)SCCCO
Compound: asterriquinone C1
SMILES: CC(C)(C=C)C1=C(C2=CC=CC=C2N1)C1=C(O)C(=O)C(C2=CNC3=CC=CC=C23)=C(O)C1=O
Compound: proatranorin IV
SMILES: CC1=CC(=C(CO)C(=C1C(=O)OC=2C=C(C)C(=C(C2C)O)C(=O)OC)O)O
Compound: asterriquinone C1(1-)
SMILES: C=CC(C1=C(C2=CC=CC=C2N1)C=3C(C(=C(C4=CNC5=CC=CC=C45)C(C3[O-])=O)O)=O)(C)C
Compound: harmol
SMILES: CC1=NC=CC2=C1NC1=C2C=CC(O)=C1
Compound: 6-(3-dimethylallyl)harmol
SMILES: C=1(C=2NC3=C(C2C=CN1)C=C(C(=C3)O)CC=C(C)C)C
Compound: N(tele)-methyl-L-histidine zwitterion
SMILES: [NH3+][C@H](C([O-])=O)CC=1N=CN(C1)C
Compound: N(tele)-methyl-trans-urocanate
SMILES: C(\C=1N=CN(C1)C)=C/C(=O)[O-]
Compound: 5,6,7-trihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one
SMILES: O1C2=C(C(=O)C=C1C3=CC=C(OC)C=C3)C(O)=C(O)C(O)=C2
Compound: 3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
SMILES: O1C[C@H]([C@@](O)(CC2=CC(OC)=C(O)C=C2)C1=O)CC3=CC(OC)=C(O)C=C3
Compound: Milbemycin A3 oxime
SMILES: O1[C@]2(O[C@@H]([C@H](CC2)C)C)C[C@]3(OC(=O)[C@]4([C@@]5(O)[C@](OCC5=CC=C[C@@H](CC(=CC[C@@]1(C3)[H])C)C)(\C(=N\O)\C(=C4)C)[H])[H])[H]
Compound: 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)but-2-enoic acid
SMILES: O=C(NC=1C=2CCCCC2C=CC1)C=CC(O)=O
Compound: 1-(4-methoxyanilino)-3-[(4-methoxyphenyl)thio]propan-2-ol
SMILES: S(CC(O)CNC1=CC=C(OC)C=C1)C2=CC=C(OC)C=C2
Compound: (1R,2R)-trans-N-Boc-1,2-cyclohexanediamine
SMILES: O(C(=O)N[C@H]1[C@H](N)CCCC1)C(C)(C)C
Compound: 2-[(3-nitro-2-pyridyl)thio]propanoic acid
SMILES: S(C(C)C(O)=O)C=1N=CC=CC1[N+]([O-])=O
Compound: trans-Clovamide
SMILES: OC(=O)[C@@H](NC(=O)/C=C/C1=CC(O)=C(O)C=C1)CC2=CC(O)=C(O)C=C2
Compound: AKB48 N-(4-fluorobenzyl) analog
SMILES: FC1=CC=C(CN2N=C(C(=O)NC34CC5CC(C3)CC(C4)C5)C=6C2=CC=CC6)C=C1
Compound: 1-[2-(1H-imidazol-5-yl)ethyl]pyrrolidine-2,5-dione
SMILES: O=C1N(CCC=2NC=NC2)C(=O)CC1
Compound: 4-phenyl-2-[(3-pyridylamino)methylidene]cyclohexane-1,3-dione
SMILES: O=C1C(CCC(=O)C1=CNC=2C=CC=NC2)C3=CC=CC=C3
Compound: [5-(2-thienyl)-3-isoxazolyl]methanol
SMILES: S1C(C=2ON=C(C2)CO)=CC=C1
Compound: 5-Fluoro-2-[(3S)-1-(2-methylbenzyl)-3-pyrrolidinyl]-1H-benzimidazole
SMILES: FC1=CC=2NC(=NC2C=C1)[C@]3(CCN(C3)CC=4C(=CC=CC4)C)[H]
Compound: 3-(dimethylamino)-1-phenylprop-2-en-1-one
SMILES: O=C(C1=CC=CC=C1)\C=C\N(C)C
Compound: ethyl 5-ethoxy-1H-indole-2-carboxylate
SMILES: O(C1=CC2=C(NC(=C2)C(OCC)=O)C=C1)CC
Compound: 3-hydroxyquinuclidine-3-carbonitrile
SMILES: OC1(C2CCN(C1)CC2)C#N
Compound: 17(S)-HETE
SMILES: O[C@@H](CCC)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(O)=O
Compound: Germanasim E
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=C(C=C2)C=3C(=O)C=4C(OC3)=CC=5OCOC5C4OC)CO[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO
Compound: 1-(4-hydroxyphenyl)propane-1,2-diol
SMILES: OC(C(O)C)C1=CC=C(O)C=C1
Compound: Lapatinib ditosylate monohydrate
SMILES: ClC=1C=C(NC2=NC=NC3=C2C=C(C=4OC(CNCCS(=O)(=O)C)=CC4)C=C3)C=CC1OCC5=CC(F)=CC=C5.S(O)(=O)(=O)C1=CC=C(C=C1)C.S(O)(=O)(=O)C1=CC=C(C=C1)C.O
Compound: 4-methoxy-9-(3-methylbut-2-en-1-yl)-7H-furo[3,2-g]chromen-7-one
SMILES: O1C2=C(C=3OC(=O)C=CC3C(OC)=C2C=C1)CC=C(C)C
Compound: 3-hydroxy-4-methoxy-9H-xanthen-9-one
SMILES: O1C2=C(C(=O)C=3C1=CC=CC3)C=CC(O)=C2OC
Compound: 2-{[(4,5-dimethoxy-2-nitrophenethyl)imino]methyl}phenol
SMILES: O(C=1C=C(CC/N=C/C=2C(O)=CC=CC2)C([N+]([O-])=O)=CC1OC)C
Compound: 3-(dimethylamino)-1-(5-methyl-3-phenyl-4-isoxazolyl)-2-propen-1-one
SMILES: O1N=C(C(=C1C)C(=O)/C=C/N(C)C)C2=CC=CC=C2
Compound: N1-{4-methyl-2-[(3,4,5-trimethoxybenzylidene)amino]phenyl}acetamide
SMILES: O(C1=C(OC)C=C(C=C1OC)\C=N\C2=C(NC(=O)C)C=CC(=C2)C)C
Compound: 13,14-dihydro-15-keto-tetranor Prostaglandin E2
SMILES: O[C@H]1[C@@H]([C@H](C(=O)C1)CCC(O)=O)CCC(=O)CCCCC
Compound: 1,7,8-trihydroxy-3-methyl-1,2,3,4,7,12-hexahydrotetraphen-12-one
SMILES: OC1CC(CC2=C1C3=C(C(O)C4=C(C3=O)C=CC=C4O)C=C2)C
Compound: 5-S-cysteinyldopa
SMILES: S(C1=CC(CC(N)C(O)=O)=CC(O)=C1O)CC(N)C(O)=O
Compound: 6-[(4-methylphenyl)sulfonyl]-6-azabicyclo[3.2.1]octane
SMILES: S(=O)(=O)(N1C2CC(C1)CCC2)C3=CC=C(C=C3)C
Compound: N5-(2-chloro-6-phenoxybenzyl)-1H-1,2,4-triazole-3,5-diamine
SMILES: ClC=1C(CNC=2N=C(NN2)N)=C(OC3=CC=CC=C3)C=CC1
Compound: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-3-furamide
SMILES: O1C2=C(OCC1)C=CC(NC(=O)C3=C(OC(=C3)C)C)=C2
Compound: 6-O-Isobutyryl-alpha-D-glucopyranosyl alpha-D-glucopyranoside
SMILES: O([C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)COC(=O)C(C)C)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO
Compound: 5-(hydroxymethyl)-4-methoxy-2,5-dihydrofuran-2-one
SMILES: O1C(C(OC)=CC1=O)CO
Compound: 2-(2-oxo-2-{[2-(2-oxo-1-imidazolidinyl)ethyl]amino}ethoxy)acetic acid
SMILES: O=C1N(CCN1)CCNC(=O)COCC(O)=O
Compound: N-[4-(benzyloxy)phenyl]-N'-[2-chloro-6-(4-methoxyphenoxy)benzyl]urea
SMILES: ClC=1C(CNC(=O)NC2=CC=C(OCC3=CC=CC=C3)C=C2)=C(OC4=CC=C(OC)C=C4)C=CC1
Compound: 4-(3-nitro-2-pyridyl)thiomorpholine
SMILES: S1CCN(CC1)C=2N=CC=CC2[N+]([O-])=O
Compound: mesityl(piperidin-4-yl)methanone
SMILES: O=C(C1CCNCC1)C2=C(C=C(C=C2C)C)C
Compound: 2-methyl-1,2-dihydrophthalazin-1-one
SMILES: O=C1N(N=CC=2C1=CC=CC2)C
Compound: 4-Prenyldihydropinosylvin
SMILES: CC(C)=CCc1c(O)cc(CCc2ccccc2)cc1O
Compound: 1-{4-[2-nitro-4-(trifluoromethyl)phenyl]piperazino}ethan-1-one
SMILES: FC(F)(F)C1=CC([N+]([O-])=O)=C(N2CCN(CC2)C(=O)C)C=C1
Compound: J147
SMILES: FC(F)(F)C(=O)N(/N=C/C1=CC(OC)=CC=C1)C2=C(C=C(C=C2)C)C
Compound: 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-diphenylbut-2-ene-1,4-dione
SMILES: O1C2=C(OCC1)C=CC(=C2)C(=O)C=C(C3=CC=CC=C3)C(=O)C4=CC=CC=C4
Compound: 7-Methoxyflavone
SMILES: O1C2=C(C(=O)C=C1C3=CC=CC=C3)C=CC(OC)=C2
Compound: 11-Epiprostaglandin E1
SMILES: O[C@@H]1[C@@H]([C@@H](CCCCCCC(O)=O)C(=O)C1)/C=C/[C@@H](O)CCCCC
Compound: 2-oxo-2H-chromene-3-carboxylic acid
SMILES: O1C=2C(C=C(C1=O)C(O)=O)=CC=CC2
Compound: N-[2-(methylthio)-1,3-benzothiazol-6-yl]-2-(trifluoromethyl)benzamide
SMILES: S1C2=C(N=C1SC)C=CC(NC(=O)C=3C(=CC=CC3)C(F)(F)F)=C2
Compound: 3-Methoxycinnamic acid
SMILES: O(C=1C=C(C=CC1)/C=C/C(O)=O)C
Compound: 1,3-benzodioxol-5-yl 2-methyl-6-(trifluoromethyl)nicotinate
SMILES: FC(F)(F)C1=NC(=C(C=C1)C(OC2=CC=3OCOC3C=C2)=O)C
Compound: N'-[6-(trifluoromethyl)-2-pyridinyl]acetohydrazide
SMILES: FC(F)(F)C1=NC(NNC(=O)C)=CC=C1
Compound: 1-adamantyl(1,4-thiazinan-4-yl)methanone
SMILES: S1CCN(C(=O)C23CC4CC(C2)CC(C3)C4)CC1
Compound: N-(2,5-diethoxy-4-morpholinophenyl)acetamide
SMILES: O1CCN(CC1)C2=C(OCC)C=C(NC(=O)C)C(OCC)=C2
Compound: (+/-)17(18)-EpETE methyl ester
SMILES: O1[C@@H]([C@@H]1C/C=C\C/C=C\C/C=C\C/C=C\CCCC(OC)=O)CC
Compound: 3'-Hydroxystanozolol
SMILES: O[C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@@](CC3)(CC=5NNC(=O)C5C4)[H])C)(CC2)[H])[H])(CC1)[H])C)C
Compound: Homosildenafil
SMILES: S(=O)(=O)(N1CCN(CC1)CC)C2=CC(=C(OCC)C=C2)C=3NC(=O)C=4N(N=C(C4N3)CCC)C
Compound: 2-[3-methyl-2-(methylimino)-4-oxo-1,3-thiazolan-5-yl]acetic acid
SMILES: S/1C(C(=O)N(\C1=N\C)C)CC(O)=O
Compound: N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-(4-methylpiperidino)acetamide
SMILES: ClC1=CC(=C(NC(=O)CN2CCC(CC2)C)C=C1)C(=O)C=3C(Cl)=CC=CC3
Compound: Abametapir
SMILES: N1=C(C2=NC=C(C=C2)C)C=CC(=C1)C
Compound: 3-[(4-chlorophenyl)thio]-1-phenylprop-2-en-1-one
SMILES: ClC1=CC=C(SC=CC(=O)C2=CC=CC=C2)C=C1
Compound: 7-(1H-pyrrol-1-yl)-5H-chromeno[2,3-b]pyridin-5-one
SMILES: O1C2=C(C=C(N3C=CC=C3)C=C2)C(=O)C4=C1N=CC=C4
Compound: (2-butyl-1H-imidazol-4-yl)methanol
SMILES: OCC=1NC(=NC1)CCCC
Compound: 4-chloro-N-(2-morpholinophenyl)benzamide
SMILES: ClC1=CC=C(C(=O)NC=2C(N3CCOCC3)=CC=CC2)C=C1
Compound: N'-[(2,4-dihydroxyphenyl)methylene]-4-methylbenzenesulfonohydrazide
SMILES: S(=O)(=O)(N/N=C/C1=C(O)C=C(O)C=C1)C2=CC=C(C=C2)C
Compound: 4,7-dimethoxy-1H-phenalen-1-one
SMILES: O(C1=C2C=3C(=C(OC)C=C2)C=CC(=O)C3C=C1)C
Compound: 4-Methylumbelliferyl-alpha-D-glucopyranoside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@H]1OC2=CC=3OC(=O)C=C(C3C=C2)C)CO
Compound: Pyridoxal 5-phosphate monohydrate
SMILES: P(OCC=1C(=C(O)C(=NC1)C)C=O)(O)(O)=O.O
Compound: 4-(tert-butyl)phenyl 3,5-dimethylisoxazole-4-carboxylate
SMILES: O(C1=CC=C(C(C)(C)C)C=C1)C(=O)C2=C(ON=C2C)C
Compound: 4-amino-2-(2,4-dimethoxyanilino)-5-pyrimidinecarbonitrile
SMILES: O(C1=C(NC=2N=C(N)C(=CN2)C#N)C=CC(OC)=C1)C
Compound: 4-phenoxyphenyl 4-hydroxypiperidine-1-carboxylate
SMILES: OC1CCN(CC1)C(OC2=CC=C(OC3=CC=CC=C3)C=C2)=O
Compound: 2-[(3S)-1-(2-Thienylmethyl)-3-pyrrolidinyl]-1,3-benzoxazole
SMILES: S1C(CN2C[C@](CC2)(C=3OC=4C(N3)=CC=CC4)[H])=CC=C1
Compound: 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-4-oxobutanoic acid
SMILES: O1CCCOC2=C1C=C(NC(=O)CCC(O)=O)C=C2
Compound: 4-(cyclohexylmethyl)-6-(2-thienyl)-2,3-dihydropyridazin-3-one hydrate
SMILES: S1C(C2=NNC(=O)C(CC3CCCCC3)=C2)=CC=C1.O
Compound: 1-(3,4-dimethylphenyl)-3-piperidinopyrrolidine-2,5-dione
SMILES: O=C1N(C(=O)CC1N2CCCCC2)C3=CC(=C(C=C3)C)C
Compound: 4-methoxy-9-(2-methylbut-3-en-2-yl)-7H-furo[3,2-g]chromen-7-one
SMILES: O1C2=C(C(C)(C)C=C)C=3OC(=O)C=CC3C(OC)=C2C=C1
Compound: 1,2,3,9-tetrahydro-4H-carbazol-4-one oxime
SMILES: ON=C1C2=C(NC=3C2=CC=CC3)CCC1
Compound: 1-morpholino-3-(4-nitrophenoxy)propan-2-ol
SMILES: O1CCN(CC(O)COC2=CC=C([N+]([O-])=O)C=C2)CC1
Compound: 1-(4-nitrophenyl)piperidine
SMILES: [O-][N+](=O)C1=CC=C(N2CCCCC2)C=C1
Compound: Penta-N-acetylchitopentaose
SMILES: O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)O[C@@H]([C@H](O)[C@@H](NC(=O)C)C=O)[C@H](O)CO)[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4NC(=O)C)CO)[C@H](O)[C@H]3NC(=O)C)CO
Compound: ethyl 5-amino-1-thieno[2,3-d]pyrimidin-4-yl-1H-4-pyrazolecarboxylate
SMILES: S1C2=NC=NC(N3N=CC(=C3N)C(OCC)=O)=C2C=C1
Compound: Syringetin-3-O-glucoside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C(OC)=C4)CO
Compound: JNJ-1661010
SMILES: S1N=C(N=C1N2CCN(CC2)C(=O)NC3=CC=CC=C3)C4=CC=CC=C4
Compound: 3-(2-chloroanilino)-3-(methylthio)-1-phenylprop-2-en-1-one
SMILES: ClC=1C(NC(SC)=CC(=O)C2=CC=CC=C2)=CC=CC1
Compound: 4-fluoro-N-[4-(4-methylpiperazino)phenyl]benzenesulfonamide
SMILES: S(=O)(=O)(NC1=CC=C(N2CCN(CC2)C)C=C1)C3=CC=C(F)C=C3
Compound: N1,N1-diethyl-4-[2-(4-bromophenyl)diaz-1-enyl]aniline
SMILES: BrC1=CC=C(\N=N\C2=CC=C(N(CC)CC)C=C2)C=C1
Compound: N'1-(4-chlorobenzoyl)-2-aminobenzene-1-carbohydrazide
SMILES: ClC1=CC=C(C(=O)NNC(=O)C=2C(N)=CC=CC2)C=C1
Compound: 1-ethyl 4-(2-oxo-1,2-diphenylethyl) succinate
SMILES: O(C(C1=CC=CC=C1)C(=O)C2=CC=CC=C2)C(=O)CCC(OCC)=O
Compound: 4-[(4-phenethyl-1,4-diazepan-1-yl)sulfonyl]-2,1,3-benzoxadiazole
SMILES: S(=O)(=O)(N1CCN(CCC1)CCC2=CC=CC=C2)C=3C4=NON=C4C=CC3
Compound: 1-(4-hydroxyphenyl)-2-phenylethan-1-one
SMILES: O=C(CC1=CC=CC=C1)C2=CC=C(O)C=C2
Compound: 2-(2,6-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one
SMILES: O1C(C2=C(O)C=CC=C2O)=C(O)C(=O)C=3C1=CC(O)=CC3O
Compound: 15-epi Cloprostenol
SMILES: ClC=1C=C(OC[C@@H](O)C=C[C@@H]2[C@H]([C@@H](O)C[C@H]2O)C/C=C/CCCC(O)=O)C=CC1
Compound: 4-oxo-4-[(1-phenylethyl)amino]but-2-enoic acid
SMILES: O=C(NC(C1=CC=CC=C1)C)C=CC(O)=O
Compound: 3-(3-furylmethylidene)-1,5-dioxaspiro[5.5]undecane-2,4-dione
SMILES: O1C2(OC(=O)C(C1=O)=CC=3C=COC3)CCCCC2
Compound: 4-(3,4-dimethoxyphenyl)-3-methyl-1H-pyrazol-5-amine
SMILES: O(C=1C=C(C2=C(NN=C2N)C)C=CC1OC)C
Compound: N-[5-(tert-butyl)-3-isoxazolyl]-N'-[2-(trifluoromethoxy)phenyl]urea
SMILES: FC(F)(F)OC=1C(NC(=O)NC2=NOC(C(C)(C)C)=C2)=CC=CC1
Compound: N4-[5-(2-pyridyl)-2-thienyl]morpholine-4-carboxamide
SMILES: S1C(NC(=O)N2CCOCC2)=CC=C1C=3N=CC=CC3
Compound: 5-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-methoxybenzene-1,3-diol
SMILES: O(C=1C(O)=CC(=CC1O)/C=C/C2=CC(O)=CC(O)=C2)C
Compound: 7-hydroxy-5-methoxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one
SMILES: O1C(CC(=O)C2=C1C=C(O)C=C2OC)C3=CC=CC=C3
Compound: alpha-Hydroxyalprazolam
SMILES: ClC1=CC2=C(N3C(=NN=C3CO)CN=C2C4=CC=CC=C4)C=C1
Compound: 6alpha-Naltrexol
SMILES: O1[C@@]2([C@]34[C@](O)([C@](N(CC3)CC5CC5)(CC6=C4C1=C(O)C=C6)[H])CC[C@H]2O)[H]
Compound: UR-144 N-Heptyl analog
SMILES: O=C(C1C(C1(C)C)(C)C)C=2C=3C(N(C2)CCCCCCC)=CC=CC3
Compound: 4-Hexyloxyaniline
SMILES: O(CCCCCC)C1=CC=C(N)C=C1
Compound: 3-hydroxy-2-[5-nitro-2-(1-pyrrolidinyl)benzyl]propanenitrile
SMILES: OCC(CC1=C(N2CCCC2)C=CC([N+]([O-])=O)=C1)C#N
Compound: N1-[2-oxo-6-(1H-pyrrol-1-yl)-2H-chromen-3-yl]acetamide
SMILES: O1C2=C(C=C(N3C=CC=C3)C=C2)C=C(NC(=O)C)C1=O
Compound: 4-(3-Methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzenesulfonic acid
SMILES: S(O)(=O)(=O)C1=CC=C(N2N=C(CC2=O)C)C=C1
Compound: (1E)-5-hydroxy-1,7-diphenylhept-1-en-3-one
SMILES: OC(CCC1=CC=CC=C1)CC(=O)/C=C/C2=CC=CC=C2
Compound: 6-anilino-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
SMILES: O=C1N(C(NC2=CC=CC=C2)=CC(=O)N1C)C
Compound: N1-(5-methylisoxazol-3-yl)-2-morpholinoacetamide
SMILES: O1CCN(CC1)CC(=O)NC2=NOC(=C2)C
Compound: 1,7-bis(3,4-dihydroxyphenyl)heptan-3-one
SMILES: O=C(CCCCC1=CC(O)=C(O)C=C1)CCC2=CC(O)=C(O)C=C2
Compound: 3,4-Methylenedioxy--pyrrolidinopropiophenone
SMILES: O1C2C(OC1)CN(C2)C(C)C(=O)C3=CC=CC=C3
Compound: 2,5-bis(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-3-ol
SMILES: O1C(C(O)(C(C1C2=CC(OC)=C(O)C=C2)C)C)C3=CC(OC)=C(O)C=C3
Compound: ethyl 2-cyano-3-[(2-oxoazepan-3-yl)amino]acrylate
SMILES: O=C1NCCCCC1NC=C(C(OCC)=O)C#N
Compound: Trenbolone acetate
SMILES: O([C@@H]1[C@@]2([C@]([C@]3(C(C=C2)=C4C(CC3)=CC(=O)CC4)[H])(CC1)[H])C)C(=O)C
Compound: 3,3-dimethyl-1-[4-(trifluoromethoxy)phenyl]piperidine-2,6-dione
SMILES: FC(F)(F)OC1=CC=C(N2C(=O)C(CCC2=O)(C)C)C=C1
Compound: 3-(methylsulfonyl)-2H-chromen-2-one
SMILES: S(=O)(=O)(C1=CC=2C(OC1=O)=CC=CC2)C
Compound: 1-(5H-dibenzo[b,f]azepin-5-yl)ethan-1-one
SMILES: O=C(N1C=2C(C=CC=3C1=CC=CC3)=CC=CC2)C
Compound: 6-Methoxy-2-naphthoic acid
SMILES: O(C1=CC2=C(C=C(C=C2)C(O)=O)C=C1)C
Compound: 7-Hydroxy-4-chromone
SMILES: O1C2=C(C=CC(O)=C2)C(=O)C=C1
Compound: 2-{1-[2-(1-benzothiophen-5-ylamino)-2-oxoethyl]cyclohexyl}acetic acid
SMILES: S1C2=C(C=C(NC(=O)CC3(CCCCC3)CC(O)=O)C=C2)C=C1
Compound: Methyl EudesMate
SMILES: O(C1=C(OC)C=C(C=C1OC)C(OC)=O)C
Compound: Boc-beta-cyano-L-alanine
SMILES: O(C(C)(C)C)C(=O)N[C@@H](CC#N)C(O)=O
Compound: UR-144 N-(2-hydroxypentyl) metabolite
SMILES: CCCC(CN1C=C(C2=CC=CC=C21)C(=O)C3C(C3(C)C)(C)C)O
Compound: (2R,3S,11R)-aszonalenin zwitterion
SMILES: C=CC(C)(C)[C@]12C[C@]3([H])C(=[NH+]C4=CC=CC=C4C(N3[C@@]1([H])NC5=CC=CC=C52)=O)[O-]
Compound: (2R,3S,11R)-acetylaszonalenin zwitterion
SMILES: C=CC(C)(C)[C@]12C[C@]3([H])C(=[NH+]C4=CC=CC=C4C(N3[C@@]1([H])N(C(C)=O)C5=CC=CC=C52)=O)[O-]
Compound: emindole SB
SMILES: CC(C)=CCC[C@@]1(C)[C@@]2(CC[C@]3(CC=4C5=CC=CC=C5NC4[C@]3(C)[C@@]2(C)CC[C@]1([H])O)[H])[H]
Compound: 14,15-epoxyemindole-SB
SMILES: CC1(C)[C@](CC[C@@]2(C)[C@@]3(CC[C@]4(CC=5C6=CC=CC=C6NC5[C@]4(C)[C@@]3(C)CC[C@]2([H])O)[H])[H])([H])O1
Compound: N-methyl-L-valyl-L-tryptophanol(1+)
SMILES: CC(C)[C@H]([NH2+]C)C(=O)N[C@@H](CC=1C=2C=CC=CC2NC1)CO
Compound: (-)-indolactam V
SMILES: CC(C)[C@H]1C(N[C@H](CO)CC=2C=3C(N1C)=CC=CC3NC2)=O
Compound: lyngbyatoxin A
SMILES: C=1(C=2NC=C3C[C@@H](CO)NC([C@H](C(C)C)N(C)C(C32)=CC1)=O)[C@](CCC=C(C)C)(C=C)C
Compound: lyngbyatoxin B
SMILES: C=1(C=2NC=C3C[C@@H](CO)NC([C@H](C(C)C)N(C)C(C32)=CC1)=O)[C@](CCC(C(C)=C)O)(C=C)C
Compound: terpendole F
SMILES: C=1C=C2C3=C([C@@]4(C)[C@]([H])(C3)CC[C@]5([C@]6([C@](CC[C@]45C)(O[C@@](C[C@H]6O)(C(C)(C)O)[H])[H])CO)[H])NC2=CC1
Compound: (2S,3R,11R)-aszonalenin zwitterion
SMILES: C=CC(C)(C)[C@@]12C[C@]3([H])C(=[NH+]C4=CC=CC=C4C(N3[C@]1([H])NC5=CC=CC=C52)=O)[O-]
Compound: (2S,3R,11S)-aszonalenin zwitterion
SMILES: C=CC(C)(C)[C@@]12C[C@@]3([H])C(=[NH+]C4=CC=CC=C4C(N3[C@]1([H])NC5=CC=CC=C52)=O)[O-]
Compound: (2R,3S,11S)-aszonalenin zwitterion
SMILES: C=CC(C)(C)[C@]12C[C@@]3([H])C(=[NH+]C4=CC=CC=C4C(N3[C@@]1([H])NC5=CC=CC=C52)=O)[O-]
Compound: (3S)-3-(1H-Indol-3-ylmethyl)-3H-1,4-benzodiazepine-2,5-diol
SMILES: O=C1NC=2C(C(=O)N[C@H]1CC=3C=4C(NC3)=CC=CC4)=CC=CC2
Compound: (1R,2S)-7-methyl-1,2-dihydronaphthalene-1,2-diol
SMILES: CC1=CC=C2C=C[C@H](O)[C@H](O)C2=C1
Compound: (1S,2R)-7-methyl-1,2-dihydronaphthalene-1,2-diol
SMILES: CC1=CC=C2C=C[C@@H](O)[C@@H](O)C2=C1
Compound: L-altritol
SMILES: OC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO
Compound: 4-Prenylresveratrol
SMILES: CC(C)=CCc1c(O)cc(\C=C\c2ccc(O)cc2)cc1O
Compound: genkwanin(1-)
SMILES: C1(=O)C=C(C2=CC=C(C=C2)O)OC3=C1C([O-])=CC(=C3)OC
Compound: scutellarein 7-methyl ether
SMILES: C1(=O)C=C(C2=CC=C(C=C2)O)OC3=C1C(O)=C(C(=C3)OC)O
Compound: ladanein
SMILES: COC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C=C(OC)C(O)=C2O
Compound: salvigenin
SMILES: COC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C=C(OC)C(OC)=C2O
Compound: 8-hydroxysalvigenin
SMILES: C1(=O)C=C(C2=CC=C(C=C2)OC)OC3=C1C(O)=C(C(=C3O)OC)OC
Compound: luteolin-5-olate 7-methyl ether
SMILES: C1(=O)C=C(C2=CC(=C(C=C2)O)O)OC3=C1C([O-])=CC(=C3)OC
Compound: rhamnetin-3-olate
SMILES: C12=C(OC(C3=CC(=C(O)C=C3)O)=C(C1=O)[O-])C=C(OC)C=C2O
Compound: kaempferol-3-olate 7-methyl ether
SMILES: C1(=O)C(=C(C2=CC=C(C=C2)O)OC3=C1C(O)=CC(=C3)OC)[O-]
Compound: 4',8-dihydroxyflavone-7-olate
SMILES: C1(=O)C=C(C2=CC=C(C=C2)O)OC3=C1C=CC(=C3O)[O-]
Compound: SM-164
SMILES: [H][C@]12CC[C@H](N1C(=O)[C@H](CCCC2)NC(=O)[C@H](C)NC)C(=O)N[C@H](C1=CN(CCCCC2=CC=C(CCCCN3C=C(N=N3)[C@@H](NC(=O)[C@@H]3CC[C@]4([H])CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N34)C3=CC=CC=C3)C=C2)N=N1)C1=CC=CC=C1
Compound: cembrene A
SMILES: [C@@]1([C@]2([C@@]([C@H](CC1)C(C)C)(C=C(CCC=C(CC2)C)C)[H])[H])(C)O
Compound: klysimplexin R
SMILES: [C@@]1([C@@]2([C@]([C@@H](CC1)C(C)C)(C=C(CCC=C(CC2)C)C)[H])[H])(O)C
Compound: Dihydroxycholesterol
SMILES: O[C@@H]1CC=2[C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCCC(C(O)O)C)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C
Compound: 2-(1-Propenyl)-delta1-piperideine
SMILES: N=1CCCCC1/C=C\C
Compound: 2-Hydroxy-4-methylthio-butyrate
SMILES: [S-]C(=O)C(O)CCC
Compound: N-Propionylalanine
SMILES: OC(=O)[C@@H](NC(=O)CC)C
Compound: Ethylmethylmaleimide
SMILES: O=C1NC(=O)C(=C1CC)C
Compound: Hydroxydecanoate
SMILES: O(O)C(=O)CCCCCCCCC
Compound: L-NIO
SMILES: OC(=O)[C@@H](N)CCC/N=C(/N)\C
Compound: Carboxyethylvaline
SMILES: OC(=O)[C@@H](NCCC(O)=O)C(C)C
Compound: 2-[(2-Furanylmethyl)thio]-6-methylpyrazine
SMILES: S(CC=1OC=CC1)C2=NC(=CN=C2)C
Compound: 4-methoxyphenol sulfate
SMILES: S(OC1=CC=C(OC)C=C1)(O)(=O)=O
Compound: 2-Hydroxyisovalerylcarnitine
SMILES: O([C@@H](C[N+](C)(C)C)CC([O-])=O)C(=O)[C@H](O)C(C)C
Compound: Thieno[2,3-c]pyridine, 7-(1-piperazinyl)-
SMILES: C1CN(CCN1)C2=NC=CC3=C2SC=C3
Compound: Cyclohexanone, 2-(2-chlorophenyl)-6-hydroxy-2-(methylamino)
SMILES: CNC1(CCCC(C1=O)O)C2=CC=CC=C2Cl
Compound: Dehydronorketamine
SMILES: ClC=1C(C2(N)CCC=CC2=O)=CC=CC1
Compound: 18-Nor-4(19),8,11,13-abietatetraene
SMILES: C12(C(CCC3=C1C=CC(=C3)C(C)C)C(CCC2)=C)C
Compound: ribosylimidazoleacetic acid
SMILES: O1C([C@H](O)[C@H](O)[C@H]1CO)C=2NC(=NC2)CC(O)=O
Compound: N-Hydroxynorcocaine
SMILES: O(C1C([C@@]2(N(O)C(CC2)C1)[H])C(OC)=O)C(=O)C3=CC=CC=C3
Compound: methyl 9,10-epoxy-12,15-octadecadienoate
SMILES: O1C(C1C/C=C/C/C=C/CC)CCCCCCCC(OC)=O
Compound: 15(R)-15-methyl Prostaglandin A2
SMILES: O[C@](CCCCC)(\C=C\[C@@H]1[C@@H](C/C=C\CCCC(O)=O)C(=O)C=C1)C
Compound: Brasilionolide B
SMILES: CCCCC(C(=O)OC)C(=O)OC1CCCC(O)C2OC2C(C)C(C(C)C(O)C(C)C(O)C(C)C(C)OC3CC(OC)C(OC)C(C)O3)OC(=O)C=CCC(O)CC(O)CC(O)CCC(C)C(O)CC4(O)OC(CC(O)C1)CC(O)C4O
Compound: Aeruclynamide D
SMILES: CC1C2C(=O)NCC3=NC(=CS3)C(=O)NC(C4=NC(CS4)C(=O)NC(C(=N2)O1)CC5=CC=CC=C5)CCSC
Compound: dihydroxylycopene diglucoside diester
SMILES: COC(C)(C)CCC/C(/C)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCCC(C)(C)O[C@]1(O[C@@](COC(C)=O)([C@@H](O)C(O)C1O)[H])[H]
Compound: nephthene
SMILES: C1=C2[C@@](CCC1=C)([C@H](CC[C@@]2(C(C)C)[H])C)[H]
Compound: 2'-deoxymugineic acid
SMILES: O[C@@H](CCN[C@@H](CCN1CC[C@H]1C(O)=O)C(O)=O)C(O)=O
Compound: a-muuroladiene
SMILES: C1[C@@]2([C@](C=C(C1)C)([C@H](CC=C2C)C(C)C)[H])[H]
Compound: xeniaphyllene
SMILES: [C@@]12(C(CCC=C(CC[C@@]1([C@](C2)(CCC=C(C)C)C)[H])C)=C)[H]
Compound: capnellene
SMILES: [H][C@@]12CCC(=C)[C@]1([H])[C@@]1([H])C(C)(C)CC[C@@]1(C)C2
Compound: 2-amino-4-(3-nitrophenyl)-3-cyano-7-(dimethylamino)-4H-chromene
SMILES: CN(C)C1=CC=C2C(C3=CC(=CC=C3)[N+]([O-])=O)C(C#N)=C(N)OC2=C1
Compound: 7,11,15-Trimethyl-3-methylene-hexadeca-1,6,10,14-tetraene
SMILES: CC(=CCC/C(=C/CC/C(=C/CCC(C=C)=C)/C)/C)C
Compound: alpha-springene
SMILES: CC(=CCC/C(=C/CC/C(=C/C/C=C(/C=C)\C)/C)/C)C
Compound: alpha-L-Rhap3Me-(1->4)-[alpha-L-Rhap3Me-(1->4)]4-alpha-L-Rhap3Me-(1->2)-L-glyceraldehyde
SMILES: [H]C(=O)[C@@H](CO)O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4O[C@@H](C)[C@H](O[C@@H]5O[C@@H](C)[C@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]6O)[C@@H](OC)[C@H]5O)[C@@H](OC)[C@H]4O)[C@@H](OC)[C@H]3O)[C@@H](OC)[C@H]2O)[C@@H](OC)[C@H]1O
Compound: spiroalbatene
SMILES: CC(C)C1CCC(C)C23CCC4(C)C(CC=C(C)C24)C13
Compound: diosmetin-7-olate
SMILES: COC1=CC=C(C=C1O)C1=CC(=O)C2=C(O1)C=C([O-])C=C2O
Compound: thunbergol
SMILES: [C@]1(C=C[C@H](CCC(=CCCC(=CCC1)C)C)C(C)C)(C)O
Compound: luteolin 4',7-dimethyl ether
SMILES: C12=C(C(C=C(O1)C3=CC=C(OC)C(=C3)O)=O)C(=CC(=C2)OC)O
Compound: (S)-(+)-cembrene A
SMILES: C1(=CCCC(C)=CC([C@H](CCC(=CCC1)C)C(=C)C)([H])[H])C
Compound: alpha-cembratrien-ol
SMILES: C1C[C@](C=CC(CCC(=CCCC(=C1)C)C)C(C)C)(C)O
Compound: beta-cembratrien-ol
SMILES: C1C[C@@](C=CC(CCC(=CCCC(=C1)C)C)C(C)C)(C)O
Compound: scutellarein-7-olate 4'-methyl ether
SMILES: C=12OC(=CC(C1C(=C(C(=C2)[O-])O)O)=O)C3=CC=C(C=C3)OC
Compound: nevadensin-7-olate
SMILES: C1(=O)C=C(C2=CC=C(C=C2)OC)OC3=C1C(O)=C(C(=C3OC)[O-])OC
Compound: 1,2,4,8-tetramethylbicyclo[6.3.0]undeca-2,4-diene
SMILES: C1C2(C(C(=C(C(=C(C1)[H])C)[H])C)(CCC2)C)C
Compound: alpha-neoclovene
SMILES: [C@@]12([C@]3(C(=CCC1)C)CCC2C(C3)(C)C)C
Compound: mochimganine
SMILES: COC1=C(O)C=CC(=C1)C(=O)OC1CCCCC1
Compound: alpha-L-Fucp-(1->6)-[beta-D-GalpNAc-(1->4)]-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)-[beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]5[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]5CO)O[C@@H]4CO)[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: alpha-L-Fucp-(1->3)-[beta-D-GalpNAc-(1->4)]-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3O[C@H]3[C@H](O)[C@@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](C)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4NC(C)=O)O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]5[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]5CO)O[C@@H]4CO)[C@H]3O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: 4',8-dihydroxy-7-methoxyflavone
SMILES: C1(=O)C=C(C2=CC=C(C=C2)O)OC3=C1C=CC(=C3O)OC
Compound: 4'-hydroxy-8-methoxyflavone-7-olate
SMILES: C12=C(OC(=CC1=O)C3=CC(=CC=C3)O)C(=C(C=C2)[O-])OC
Compound: 8-hydroxy-7-methoxyflavone
SMILES: C12=C(OC(=CC1=O)C3=CC=CC=C3)C(=C(C=C2)OC)O
Compound: 7,8-dimethoxyflavone
SMILES: COC1=C(OC)C2=C(C=C1)C(=O)C=C(O2)C1=CC=CC=C1
Compound: rhamnacene-3-olate
SMILES: COC1=CC(O)=C2C(=O)C([O-])=C(OC2=C1)C1=CC(OC)=C(O)C=C1
Compound: alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(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]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: D-glycero-D-altro-octulose
SMILES: C([C@H]([C@@H]([C@@H]([C@@H]([C@@H](CO)O)O)O)O)O)(CO)=O
Compound: 2-amino-2-deoxy-D-mannitol
SMILES: N[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO
Compound: D-ido-heptulose
SMILES: C(C([C@H]([C@@H]([C@H]([C@@H](CO)O)O)O)O)=O)O
Compound: 3-oxociprofloxacin
SMILES: OC(=O)C1=CN(C2CC2)C2=CC(N3CCNC(=O)C3)=C(F)C=C2C1=O
Compound: 3',4',8-trihydroxyflavone-7-olate
SMILES: C1=2C(OC(C3=CC=C(O)C(=C3)O)=CC1=O)=C(C([O-])=CC2)O
Compound: 4',8-dihydroxy-3'-methoxyflavone-7-olate
SMILES: C1=2C(OC(C3=CC=C(O)C(=C3)OC)=CC1=O)=C(C([O-])=CC2)O
Compound: 8-hydroxy-4'-methoxyflavone-7-olate
SMILES: C1(=O)C=C(C2=CC=C(C=C2)OC)OC3=C1C=CC(=C3O)[O-]
Compound: alpha-Neup5Ac-(2->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->3)]-beta-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](NC(C)=O)[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@@H]1CO)C(O)=O)[C@H](O)[C@H](O)CO
Compound: pentafluorobenzyl bromide
SMILES: FC1=C(F)C(F)=C(CBr)C(F)=C1F
Compound: beta-longipinene
SMILES: CC12CCCC(C)(C)C3C1CCC(=C)C23
Compound: deoxycholic acid-2,2,4,4-d4
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(C([C@H](O)C(C4)([2H])[2H])([2H])[2H])[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C
Compound: glycocholic acid-d4
SMILES: OC1[C@]2(C(C3C([C@@]4(C(CC3O)C(C(O)C(C4)([2H])[2H])([2H])[2H])C)C1)CCC2C(CCC(=O)NCC(O)=O)C)C
Compound: glycodeoxycholic acid-2,2,4,4-d4
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(C([C@H](O)C(C4)([2H])[2H])([2H])[2H])[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(=O)NCC(O)=O)C)[H])[H])C
Compound: lithocholic acid-2,2,4,4-d4
SMILES: O[C@H]1C([C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCC(O)=O)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1([2H])[2H])C)[H])([2H])[2H]
Compound: taurochenodeoxycholic acid-2,2,4,4-d4
SMILES: S(O)(=O)(=O)CCNC(=O)CC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C([C@H](O)C(C4)([2H])[2H])([2H])[2H])[H])C)(CC2)[H])[H])(CC1)[H])C)[H])C
Compound: taurodeoxycholic acid-d4
SMILES: S(O)(=O)(=O)CCNC(=O)CC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(C([C@H](O)C(C4)([2H])[2H])([2H])[2H])[H])C)(C[C@@H]2O)[H])[H])(CC1)[H])C)[H])C
Compound: alpha-muricholic acid-d5
SMILES: O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(O)=O)C)[H])(CC[C@@]2([C@@]4([C@]([C@@H]1O)(C([C@](O)(C(C4)([2H])[2H])[2H])([2H])[2H])[H])C)[H])C)[H])[H]
Compound: (2R,3S)-piscidate
SMILES: C=1C=C(C=CC1C[C@](O)(C([O-])=O)[C@H](O)C([O-])=O)O
Compound: cimicifugate K
SMILES: C=1C=C(C=CC1C[C@](O)(C([O-])=O)[C@H](OC(/C=C/C=2C=CC(=CC2)O)=O)C([O-])=O)O
Compound: cimicifugate D
SMILES: C=1C=C(C=CC1C[C@](O)(C([O-])=O)[C@H](OC(/C=C/C=2C=CC(=C(C2)O)O)=O)C([O-])=O)O
Compound: cimicifugate J
SMILES: C=1C=C(C=CC1C[C@](O)(C([O-])=O)[C@H](OC(/C=C/C=2C=C(C(=C(C2)OC)O)OC)=O)C([O-])=O)O
Compound: cimicifugate E
SMILES: C=1C=C(C=CC1C[C@](O)(C([O-])=O)[C@H](OC(/C=C/C=2C=CC(=C(C2)OC)O)=O)C([O-])=O)O
Compound: beta-alanyl-tryptaminium
SMILES: C1=C2NC=C(C2=CC=C1)CCNC(CC[NH3+])=O
Compound: beta-alanyl-5'-AMP zwitterion
SMILES: N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP([O-])(OC(CC[NH3+])=O)=O)[C@H]([C@H]3O)O
Compound: carcininium
SMILES: [NH3+]CCC(=O)NCCC1=CNC=N1
Compound: sulfociprofloxacin
SMILES: OC(=O)C1=CN(C2CC2)C2=CC(N3CCN(CC3)S(O)(=O)=O)=C(F)C=C2C1=O
Compound: beta-alanyl-dopaminium(1+)
SMILES: C=1(CCNC(CC[NH3+])=O)C=CC(=C(C1)O)O
Compound: 2,2'-biphenyldimethanol
SMILES: OCc1ccccc1-c1ccccc1CO
Compound: 12a-Hydroxy-9-Demethylmunduserone-8-Carboxylic Acid
SMILES: O1C2C(O)(C=3C(OC2)=CC(OC)=C(OC)C3)C(=O)C4=C1C(=C(O)C=C4)C(O)=O
Compound: 1-methyl-L-tryptophan
SMILES: OC(=O)[C@@H](N)CC=1C=2C(N(C1)C)=CC=CC2
Compound: 5alpha-Androstan-3,7-Dione
SMILES: O=C1[C@@]2([C@@]([C@@]3([C@@](C1)(CC(=O)CC3)[H])C)(CC[C@]4([C@]2(CCC4)[H])C)[H])[H]
Compound: beta-glycerolphosphate
SMILES: P(OOC(CO)C)([O-])([O-])=O.[Na+].[Na+]
Compound: varespladib methyl
SMILES: CCC1=C(C(=O)C(N)=O)C2=C(OCC(=O)OC)C=CC=C2N1CC1=CC=CC=C1
Compound: alpha-L-Fucp-(1->3)-alpha-D-GlcpNAcOMe
SMILES: CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1NC(C)=O
Compound: beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc
SMILES: CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O
Compound: octanoyloxidanyl
SMILES: CCCCCCCC([O])=O
Compound: cubebol
SMILES: [C@@H]1(C23[C@]([C@@H](CC1)C(C)C)(C3[C@](CC2)(O)C)[H])C
Compound: cyclosativene
SMILES: [C@@H]1(CCC2(C3C1C4C(C24C)C3)C)C(C)C
Compound: bicyclosesquiphellandrene
SMILES: [H][C@]12CCC(=C)C=C1[C@@H](CC[C@H]2C)C(C)C
Compound: allo-aromadendr-9-ene
SMILES: [C@@]12([C@](C(=CC[C@H]3[C@@H]1C3(C)C)C)(CCC2C)[H])[H]
Compound: 9-epi-(E)-caryophylene
SMILES: C1=C(CC[C@]2([C@@](C(CC1)=C)(CC2(C)C)[H])[H])C
Compound: delta-2-carene
SMILES: C1=C(CC[C@@]2([C@]1(C2(C)C)[H])[H])C
Compound: (2S)-carthamidin-7-methyl ether
SMILES: C1=C2C(C(=O)C[C@H](O2)C3=CC=C(C=C3)O)=C(O)C(=C1OC)O
Compound: (2S)-5-hydroxy-4',7-dimethoxyflavanone
SMILES: COC1=CC=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(OC)C=C2O1
Compound: (2S)-carthamidin-4',7-dimethyl ether
SMILES: C1=2C(O[C@@H](CC1=O)C3=CC=C(C=C3)OC)=CC(=C(C2O)O)OC
Compound: protochlorophyllide b(1-)
SMILES: C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)C(=C9CCC([O-])=O)C)[Mg-2]735)C(C(C8C6C)=O)C(=O)OC)C(=C4C=O)CC)C(=C2C)C=C
Compound: (-)-helminthogermacrene
SMILES: CC(=C)[C@@H]1CC\C(C)=C\CC\C(C)=C/C1
Compound: 3',4'-dihydroxyflavone-7-olate
SMILES: C=1C(=CC=C2C1OC(=CC2=O)C3=CC(=C(C=C3)O)O)[O-]
Compound: (+)-helminthogermacrene
SMILES: CC(=C)[C@H]1CC\C(C)=C\CC\C(C)=C/C1
Compound: labd-13-en-8,15-diol
SMILES: C1[C@@]2([C@@]([C@H]([C@](C1)(C)O)CC/C(=C(/CO)\[H])/C)(CCCC2(C)C)C)[H]
Compound: 4'-hydroxy-3'-methoxyflavone-7-olate
SMILES: C=1C(=CC=C2C1OC(=CC2=O)C3=CC(=C(C=C3)O)OC)[O-]
Compound: 3',4-dihydroxy-8-methoxyflavone-7-olate
SMILES: C=1(C(=CC=C2C1OC(=CC2=O)C3=CC(=C(C=C3)O)O)[O-])OC
Compound: 8-hydroxyflavone-7-olate
SMILES: C=1(C(=CC=C2C1OC(=CC2=O)C3=CC=CC=C3)[O-])O
Compound: 8-methoxyflavone-7-olate
SMILES: C12=C(C=CC(=C1OC)[O-])C(C=C(O2)C=3C=CC=CC3)=O
Compound: diphenate(1-)
SMILES: OC(=O)c1ccccc1-c1ccccc1C([O-])=O
Compound: (E,E)-piperate
SMILES: C=1C2=C(C=CC1/C=C/C=C/C(=O)[O-])OCO2
Compound: (E,E)-feruperate
SMILES: C=1C(=C(C=CC1/C=C/C=C/C(=O)[O-])O)OC