MonarchInit/C3PO huggingface dataset:
Compound: (R)-PGA2-S-glutathione conjugate(2-)
SMILES: [C@H]1([C@H]([C@@H](CC1=O)SC[C@H](NC(CC[C@H]([NH3+])C(=O)[O-])=O)C(=O)NCC(=O)[O-])/C=C/[C@H](CCCCC)O)C/C=C\CCCC(=O)[O-]
Compound: (S)-PGA2-S-glutathione conjugate(2-)
SMILES: [C@H]1([C@H]([C@H](CC1=O)SC[C@H](NC(CC[C@H]([NH3+])C(=O)[O-])=O)C(=O)NCC(=O)[O-])/C=C/[C@H](CCCCC)O)C/C=C\CCCC(=O)[O-]
Compound: (R)-PGJ2-S-glutathione conjugate(2-)
SMILES: [NH3+][C@@H](CCC(=O)N[C@@H](CS[C@H]1[C@@H]([C@H](C(C1)=O)/C=C/[C@H](CCCCC)O)C/C=C\CCCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-]
Compound: (S)-PGJ2-S-glutathione conjugate(2-)
SMILES: [NH3+][C@@H](CCC(=O)N[C@@H](CS[C@@H]1[C@@H]([C@H](C(C1)=O)/C=C/[C@H](CCCCC)O)C/C=C\CCCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-]
Compound: 1alpha-hydroxyandrost-4-ene-3,17-dione
SMILES: [C@@H]1(CC(C=C2[C@]1([C@@]3([C@@](CC2)([C@]4([C@](CC3)(C(CC4)=O)C)[H])[H])[H])C)=O)O
Compound: pyranonigrin A
SMILES: C1(C(=C(OC2=C1C(N[C@@H]2O)=O)/C=C/C)O)=O
Compound: beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-D-Galp
SMILES: [C@@]1(O[C@]([C@@H]([C@H](C1)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])(C(O)=O)O[C@H]2[C@H]([C@H](OC(O)[C@@H]2O)CO)O[C@H]3[C@@H]([C@H]([C@@H](O)[C@H](O3)CO)O)NC(=O)C
Compound: pyranonigrin J
SMILES: C(=C/C=C/CCCCC)\C=C\C(=C\1/C(C(NC1=O)CO)=O)\O
Compound: pyranonigrin I
SMILES: C(=C/C=C/CCCCC)\C=C\C(=C\1/C(C(N(C1=O)C)CO)=O)\O
Compound: pyranonigrin H
SMILES: C1(C2=C(OC(=C1O)/C=C/C=C/CCCCC)C(N(C2=O)C)CO)=O
Compound: pyranonigrin E
SMILES: C1(C2=C(OC(=C1O)/C=C/C=C/CCCCC)C(N(C2=O)C)=C)=O
Compound: pyranonigrin G
SMILES: C1(C2=C(OC(=C1O)/C=C/C=C/CCCCC)C(N(C2=O)C)C)=O
Compound: pyranonigrin K
SMILES: C1(C2=C(OC(=C1O)/C=C/C=C/CCCCC)C(NC2=O)C)=O
Compound: prostaglandin G1
SMILES: C(C[C@H]1[C@@H]2C[C@H]([C@@H]1/C=C/[C@H](CCCCC)OO)OO2)CCCCC(O)=O
Compound: all-trans-3,4-didehydroretinoic acid
SMILES: C1(C)(C)CC=CC(=C1\C=C\C(=C\C=C\C(=C\C(=O)O)\C)\C)C
Compound: (4Z,7Z,10Z,13Z,15E,17S,19Z)-17-hydroperoxydocosahexaenoate
SMILES: [O-]C(CC/C=C\C/C=C\C/C=C\C/C=C\C=C\[C@H](C/C=C\CC)OO)=O
Compound: (4Z,7Z,10Z,13Z,15E,17S)-17-hydroperoxydocosapentaenoate
SMILES: [O-]C(CC/C=C\C/C=C\C/C=C\C/C=C\C=C\[C@H](CCCCC)OO)=O
Compound: (7Z,10Z,13Z,15E,19Z)-17-hydroperoxydocosapentaenoate
SMILES: [O-]C(CCCCC/C=C\C/C=C\C/C=C\C=C\C(C/C=C\CC)OO)=O
Compound: (7Z,10Z,12E,16Z,19Z)-14-hydroperoxydocosapentaenoate
SMILES: [O-]C(CCCCC/C=C\C/C=C\C=C\C(C/C=C\C/C=C\CC)OO)=O
Compound: (4Z,7Z,10Z,12E,16Z)-14-hydroperoxydocosapentaenoate
SMILES: [O-]C(CC/C=C\C/C=C\C/C=C\C=C\C(C/C=C\CCCCC)OO)=O
Compound: beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-[beta-D-Glc-(1->6)-beta-D-Glc-(1->6)-beta-D-Glc-(1->6)-beta-D-Glc-(1->6)-beta-D-Glc-(1->6)]-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc
SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)CO)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)CO)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@H]5O)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O)O)O)O)O)O)O[C@@H]%10[C@H]([C@@H](O[C@@H]([C@H]%10O)CO)O[C@@H]%11[C@H]([C@@H](O[C@@H]([C@H]%11O)CO)O[C@@H]%12[C@H]([C@@H](O[C@@H]([C@H]%12O)CO)O[C@@H]%13[C@H]([C@@H](O[C@@H]([C@H]%13O)CO)O)O)O)O)O)O)O)O)O
Compound: beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-[beta-D-Glc-(1->3)-beta-D-Glc-(1->6)]-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc
SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)CO)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)CO)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@H]5O)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@@H]8[C@H]([C@@H](O[C@@H]([C@H]8O)CO)O[C@@H]9[C@H]([C@@H](O[C@@H]([C@H]9O)CO)O[C@@H]%10[C@H]([C@@H](O[C@@H]([C@H]%10O)CO)O[C@@H]%11[C@H]([C@@H](O[C@@H]([C@H]%11O)CO)O)O)O)O)O)O)O)O)O
Compound: beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-[beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->6)]-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc
SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)CO)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)CO)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@H]5O)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O[C@@H]%10[C@H]([C@@H](O[C@@H]([C@H]%10O)CO)O[C@@H]%11[C@H]([C@@H](O[C@@H]([C@H]%11O)CO)O[C@@H]%12[C@H]([C@@H](O[C@@H]([C@H]%12O)CO)O[C@@H]%13[C@H]([C@@H](O[C@@H]([C@H]%13O)CO)O)O)O)O)O)O)O)O)O
Compound: 7alpha-hydroxy-3-oxo-4-cholestenoate
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](CC2=CC(C1)=O)O)[H])(CC[C@@]4([C@H](C)CCCC(C)C([O-])=O)[H])[H])C)[H])C
Compound: (1->3)-dodeca-beta-D-glucan
SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)CO)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)CO)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@H]5O)CO)O[C@@H]6[C@H]([C@@H](O[C@@H]([C@H]6O)CO)O[C@@H]7[C@H]([C@@H](O[C@@H]([C@H]7O)CO)O[C@@H]8[C@H]([C@@H](O[C@@H]([C@H]8O)CO)O[C@@H]9[C@H]([C@@H](O[C@@H]([C@H]9O)CO)O[C@@H]%10[C@H]([C@@H](O[C@@H]([C@H]%10O)CO)O[C@@H]%11[C@H]([C@@H](O[C@@H]([C@H]%11O)CO)O[C@@H]%12[C@H]([C@@H](O[C@@H]([C@H]%12O)CO)O)O)O)O)O)O)O)O)O)O)O)O
Compound: rubrofusarin B
SMILES: O1C=2C(=C(O)C=3C(C2)=CC(OC)=CC3OC)C(=O)C=C1C
Compound: BMS-192548
SMILES: C=1(C2=C(C=C(C1)OC)C=C3C(C2=O)=C(C4(C(C3)(CC(=C(C4=O)C(C)=O)O)O)O)O)O
Compound: TAN-1612
SMILES: C=1(C2=C(C=C(C1)OC)C=C3C(=C2O)C(C4(C(C3)(CC(=C(C4=O)C(C)=O)O)O)O)=O)O
Compound: asperrubrol
SMILES: C=1C=CC=CC1/C=C(/C=C/C=C/C=C/C=C/C(=C(/C(=O)OC)\C)/O)\C
Compound: anisindione
SMILES: COc1ccc(cc1)C1C(=O)c2ccccc2C1=O
Compound: 5(S),6(S)-epoxy-18-hydroxy-(7E,9E,11Z,14Z,16E)-icosapentaenoate
SMILES: [C@H]1(CCCC([O-])=O)[C@H](/C=C/C=C/C=C\C/C=C\C=C\C(CC)O)O1
Compound: asperenone
SMILES: C=1C(=CC=CC1)/C=C/C=C/C=C(/C=C/C=C/C(CC)=O)\C
Compound: flavasperone
SMILES: C=1(C=2C(C=C(C1)OC)=CC(=C3C2OC(=CC3=O)C)O)OC
Compound: aurasperone C
SMILES: C=1(C2=C(C=C(C1)OC)C(=C3C(=C2O)C(CC(O3)(C)O)=O)C=4C(=C5C(=CC4O)C=C6C(=C5O)C(CC(O6)(C)O)=O)OC)OC
Compound: alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/26:1(17Z))
SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)O)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCC
Compound: doxorubicinol
SMILES: C=1(O)C2=C(C(C3=C(C=CC=C3OC)C2=O)=O)C(O)=C4C1C[C@](C[C@@H]4O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N)([C@H](CO)O)O
Compound: HG-9-91-01
SMILES: N(C1=C(C=C(C=C1)OC)OC)(C=2C=C(NC3=CC=C(C=C3)N4CCN(CC4)C)N=CN2)C(NC5=C(C=CC=C5C)C)=O
Compound: 13-HODE(1-)
SMILES: CCCCCC(O)\C=C\C=C/CCCCCCCC([O-])=O
Compound: 9-HODE(1-)
SMILES: CCCCC\C=C/C=C/C(O)CCCCCCCC([O-])=O
Compound: (7E,9E,11Z,13E,15R,17Z)-5,6,15-trihydroxyicosapentaenoate
SMILES: C(\C=C/C=C/[C@@H](C/C=C\CC)O)=C/C=C/C(C(CCCC(=O)[O-])O)O
Compound: (6Z,8E,10E,14Z,16E,18R)-5,12,18-trihydroxyicosapentaenoate
SMILES: [O-]C(CCCC(/C=C\C=C\C=C\C(C/C=C\C=C\[C@@H](CC)O)O)O)=O
Compound: GNF5343
SMILES: C=1N=C2N=C(OC2=CC1)C=3C=C(C=CC3Cl)NC(=O)C=4OC=CC4
Compound: GNF6702
SMILES: C1(=CN2N=C(N=C2N=C1)C=3C=C(C=CC3F)NC(=O)C=4OC(=NC4C)C)C=5N=CC=CC5
Compound: fonsecin B
SMILES: C12=C(C=3C(=CC(=CC3C=C1OC(CC2=O)(O)C)OC)OC)O
Compound: tensyuic acid A
SMILES: C(CCCC(C(=C)C(O)=O)C(OC)=O)(OC)=O
Compound: tensyuic acid B
SMILES: C(CCC(C(=C)C(O)=O)C(O)=O)CCC(OC)=O
Compound: tensyuic acid F
SMILES: C(CCCC(C(=C)C(O)=O)C(O)=O)(OCC)=O
Compound: tensyuic acid C
SMILES: C(CCC(C(=C)C(O)=O)C(O)=O)CCC(OCC)=O
Compound: tensyuic acid D
SMILES: C(CCC(C(=C)C(O)=O)C(OC)=O)CCC(OC)=O
Compound: tensyuic acid E
SMILES: C(CCC(C(=C)C(O)=O)C(O)=O)CCCCC(OC)=O
Compound: fumonisin B4
SMILES: CCCC[C@H]([C@H]([C@H](C[C@H](CCCCCCCC[C@@H]([C@H](C)N)O)C)OC(C[C@@H](CC(=O)O)C(=O)O)=O)OC(=O)C[C@@H](CC(O)=O)C(=O)O)C
Compound: benznidazole
SMILES: C1=C(C=CC=C1)CNC(CN2C(=NC=C2)[N+]([O-])=O)=O
Compound: lyciumoside II
SMILES: O([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@](CC\C=C(\CC\C=C(\CC/C=C(\CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)/C)/C)/C)(C=C)C
Compound: yanuthone F
SMILES: C/C(=C\CC\C(\C)=C\C[C@]12C(C=C([C@H]([C@H]1O2)O)C)=O)/CC/C=C(\C)/CO
Compound: yanuthone H
SMILES: C/C(=C\CC\C(\C)=C\C[C@]12C(C=C([C@H]([C@H]1O2)O)CO)=O)/CC/C=C(\C)/CO
Compound: yanuthone I
SMILES: CC(CCC\C(\C)=C\C[C@]12C(C=C([C@H]([C@H]1O2)O)CO)=O)C(O)=O
Compound: yanuthone J
SMILES: C/C(=C\CC\C(\C)=C\C[C@]12C(C=C([C@H]([C@H]1O2)O)COC(CC(CC(O)=O)(O)C)=O)=O)/CCCC(C)(C)O
Compound: yanuthone G
SMILES: C/C(=C\CC\C(\C)=C\C[C@]12C(C=C([C@H]([C@H]1O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)=O)/CC/C=C(\C)/CO
Compound: yanuthone E
SMILES: C/C(=C\CC\C(\C)=C\C[C@]12C(C=C([C@H]([C@H]1O2)O)COC(CC(CC(O)=O)(O)C)=O)=O)/CCC=C(C)C
Compound: yanuthone D
SMILES: C/C(=C\CC\C(\C)=C\C[C@]12C(C=C(C([C@H]1O2)=O)COC(CC(CC(O)=O)(O)C)=O)=O)/CCC=C(C)C
Compound: toluquinol
SMILES: C=1(C(=CC(=CC1)O)C)O
Compound: 7-deacetoxyyanuthone A
SMILES: C/C(=C\CC\C(\C)=C\C[C@]12C(C=C([C@H]([C@H]1O2)O)C)=O)/CCC=C(C)C
Compound: 22-deacetylyanuthone A
SMILES: C/C(=C\CC\C(\C)=C\C[C@]12C(C=C([C@H]([C@H]1O2)O)CO)=O)/CCC=C(C)C
Compound: 9-oxo-ODE(1-)
SMILES: C(=C/C=C/C(CCCCCCCC([O-])=O)=O)/CCCCC
Compound: aspernigrin A
SMILES: C(C=1NC=C(C(C1)=O)C(N)=O)C=2C=CC=CC2
Compound: aspernigrin B
SMILES: C=1C(=CC=CC1)CC=2N(C=C(C(C2)=O)C(=O)N)[C@@H](CC=3C=CC=CC3)C=4OC(C=C(C4)OC)=O
Compound: 6,8-difluoro-4-methylumbelliferyl phosphate
SMILES: C1(=C(C(=CC2=C1OC(C=C2C)=O)F)OP(O)(O)=O)F
Compound: 6,8-difluoro-4-methylumbelliferyl phosphate (2-)
SMILES: C1(=C(C(=CC2=C1OC(C=C2C)=O)F)OP([O-])([O-])=O)F
Compound: 9-HETE(1-)
SMILES: C(CCC/C=C\C=C\C(C/C=C\C/C=C\CCCCC)O)(=O)[O-]
Compound: 9-oxo-ETE(1-)
SMILES: C(CCC\C=C/C=C/C(C/C=C\C/C=C\CCCCC)=O)(=O)[O-]
Compound: azanigerone A
SMILES: C1=2C(=CC(C(C1=O)(OC(C(CC(CC)C)C)=O)C)=O)C=C(OC2)C(O)=O
Compound: azanigerone B
SMILES: C1=2C(=CC(C(C1=O)(OC(C(CC(CC)C)C)=O)C)=O)C=C(OC2)CC(O)C
Compound: azanigerone C
SMILES: C1=2C(=CC(C(C1=O)(OC(C(CC(CC)C)C)=O)C)=O)C=C(OC2)C(C(O)C)O
Compound: azanigerone D
SMILES: C1=2C(=CC(C(C1=O)(OC(C(CC(CC)C)C)=O)C)=O)C=C(NC2)C(O)=O
Compound: azanigerone E
SMILES: C1=2C(=CC(C(C1=O)(O)C)=O)C=C(OC2)CC(C)O
Compound: azanigerone F
SMILES: C1=2C(=CC(C(C1=O)(OC(C)=O)C)=O)C=C(OC2)CC(O)C
Compound: FK17-P2a
SMILES: C=1(C(=CC(=C(C1O)C)O)CC(CC(C)O)=O)C=O
Compound: afidopyropen
SMILES: C1(CC1)C(=O)OC[C@]2([C@]3([C@@]([C@@]4([C@](OC5=C([C@@H]4O)C(OC(=C5)C=6C=NC=CC6)=O)([C@H](C3)O)C)[H])(CC[C@@H]2OC(=O)C7CC7)C)[H])C
Compound: desferricoprogen B
SMILES: C(CN(C(/C=C(/CCO)\C)=O)O)C[C@@H](C(=O)OCC/C(/C)=C/C(=O)N(O)CCC[C@@]1(NC([C@](CCCN(C(/C=C(/CCO)\C)=O)O)(NC1=O)[H])=O)[H])N
Compound: desferricoprogen B(3-)
SMILES: C(CN(C(/C=C(/CCO)\C)=O)[O-])C[C@@H](C(=O)OCC/C(/C)=C/C(=O)N([O-])CCC[C@@]1(NC([C@](CCCN(C(/C=C(/CCO)\C)=O)[O-])(NC1=O)[H])=O)[H])N
Compound: coprogen B
SMILES: C(CN(C(/C=C(/CCO)\C)=O)[O-])C[C@@H](C(=O)OCC/C(/C)=C/C(=O)N([O-])CCC[C@@]1(NC([C@](CCCN(C(/C=C(/CCO)\C)=O)[O-])(NC1=O)[H])=O)[H])N.[Fe+3]
Compound: 3'-(enolpyruvyl)uridine 5'-monophosphate
SMILES: O1[C@@H]([C@H]([C@H]([C@@H]1N2C(NC(C=C2)=O)=O)O)OC(=C)C(=O)O)COP(=O)(O)O
Compound: uracil octosyl acid 5'-phosphate
SMILES: O1[C@H]2[C@H]([C@H]([C@@H]1N3C(NC(C=C3)=O)=O)O)O[C@@H](C[C@H]2OP(=O)(O)O)C(=O)O
Compound: 4-O-[di(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate(4-)
SMILES: O(P(OP(O[C@H]1O[C@@H]([C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@@H]2NC(=O)C)O)OP(OC[C@@H](COP(OC[C@@H](CO)O)([O-])=O)O)([O-])=O)CO)CO)([O-])=O)([O-])=O)C/C=C(/C)\CC/C=C(/C)\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C
Compound: mevalonyl-CoA
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CC(CCO)(C)O)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O
Compound: alpha-bradyrhizose
SMILES: O1[C@]2([C@]([C@@H]([C@H]([C@H]1O)O)O)([C@H]([C@]([C@H](C2)O)(C)O)O)O)[H]
Compound: anhydromevalonyl-CoA
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(/C=C(/CCO)\C)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O
Compound: N(5)-anhydromevalonyl-N(5)-hydroxy-L-ornithine
SMILES: N(CCC[C@@H](C(O)=O)N)(C(=O)/C=C(/CCO)\C)O
Compound: (2Z,4E)-4-hydroxy-6-oxoocta-2,4-dienedioic acid
SMILES: C(=C(/O)\C=C/C(=O)O)\C(CC(=O)O)=O
Compound: prostaglandin F1alpha alcohol
SMILES: C(O)CCCCCC[C@@H]1[C@H]([C@@H](C[C@@H]1O)O)/C=C/[C@H](CCCCC)O
Compound: S-acetylglutathione
SMILES: N[C@@H](CCC(=O)N[C@@H](CSC(=O)C)C(=O)NCC(=O)O)C(=O)O
Compound: S-(chloromethyl)glutathione(1-)
SMILES: O=C([O-])CNC([C@H](CSCCl)NC(=O)CC[C@H]([NH3+])C(=O)[O-])=O
Compound: S-(4-oxobutan-2-yl)glutathione
SMILES: [C@H](C(NCC(=O)O)=O)(NC(CC[C@@H](C(=O)O)N)=O)CSC(CC(=O)[H])C
Compound: S-(1,4-dihydroxy-3-methylnaphthalen-2-yl)glutathione(1-)
SMILES: [C@H](C(NCC(=O)[O-])=O)(NC(CC[C@@H](C(=O)[O-])[NH3+])=O)CSC1=C(C(=C2C=CC=CC2=C1O)O)C
Compound: (2E,4Z)-4-Hydroxy-6-oxo-2,4-octadienedioic acid
SMILES: C(=C(/O)\C=C\C(=O)O)\C(CC(=O)O)=O
Compound: S-[(2-phenylethyl)carbamothioyl]glutathione(1-)
SMILES: [C@H](C(NCC(=O)[O-])=O)(NC(CC[C@@H](C(=O)[O-])[NH3+])=O)CSC(=S)NCCC=1C=CC=CC1
Compound: 4-(methoxymethyl)phenol
SMILES: C=1(C=CC(=CC1)COC)O
Compound: FMNH2(3-)
SMILES: C=12[N-]C(NC(C1NC=3C(N2C[C@@H]([C@@H]([C@@H](COP([O-])([O-])=O)O)O)O)=CC(=C(C3)C)C)=O)=O
Compound: tabtoxinine-delta-lactam
SMILES: OC([C@H]1NC([C@](CC1)(CN)O)=O)=O
Compound: eucommiol
SMILES: OCC=1[C@H]([C@@H](CC1CO)O)CCO
Compound: sedanonic acid lactone
SMILES: CCC/C=C\1/C=2CCCCC2C(=O)O1
Compound: 4-O-[1-D-ribitylphosphonato-(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate(4-)
SMILES: O(P(OP(O[C@H]1O[C@@H]([C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2NC(=O)C)O)OP(OC[C@@H](COP(OC[C@H]([C@H]([C@H](CO)O)O)O)([O-])=O)O)([O-])=O)CO)CO)([O-])=O)([O-])=O)C/C=C(/C)\CC/C=C(/C)\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C
Compound: methanesulfinic acid
SMILES: CS(O)=O
Compound: chromopyrrolate(2-)
SMILES: N1C(=C(C(=C1C(=O)[O-])C=2C3=CC=CC=C3NC2)C=4C5=CC=CC=C5NC4)C([O-])=O
Compound: 8(S),15(S)-DiHPETE(1-)
SMILES: C(=C/C=C/[C@H](CCCCC)OO)/C=C/[C@H](C/C=C\CCCC([O-])=O)OO
Compound: 14(R),15(S)-DiHPETE(1-)
SMILES: [O-]C(CCC/C=C\C/C=C\C=C\C=C\[C@H]([C@H](CCCCC)OO)OO)=O
Compound: 3-aminobutyryl-CoA(3-)
SMILES: [C@@H]1(N2C=3C(=C(N=CN3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)CC(C)[NH3+])=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: 8(S),15(S)-DiHETE(1-)
SMILES: C(=C\C=C\[C@H](CCCCC)O)\C=C\[C@H](C/C=C\CCCC([O-])=O)O
Compound: D-talosamine
SMILES: OC1[C@H]([C@H]([C@H]([C@H](O1)CO)O)O)N
Compound: demethoxyaschantin
SMILES: [C@]12([C@@]([C@H](OC1)C3=CC=C(C(=C3)OC)OC)(CO[C@@H]2C=4C=CC5=C(C4)OCO5)[H])[H]
Compound: (Z)-6-amino-2-hydroxy-4-(2-oxovinyl)hept-3-enedioic acid
SMILES: C(=C\C(C(O)=O)O)(\C=C=O)/CC(C(=O)O)N
Compound: tetranorbiotin
SMILES: [C@]12([C@@](NC(N1)=O)(CS[C@H]2C(O)=O)[H])[H]
Compound: 2-trans-abscisic acid D-glucosyl ester
SMILES: C1C(C(C(=CC1=O)C)(/C=C/C(=C/C(=O)OC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)/C)O)(C)C
Compound: (10Z,12E)-hexadecadienal
SMILES: C(\C=C/C=C/CCC)CCCCCCCC([H])=O
Compound: N-hydroxy-MeIQx
SMILES: C=1(C=NC=2C(N1)=C3C(=CC2)N(C(=N3)NO)C)C
Compound: 14(R),15(S)-DiHETE(1-)
SMILES: [O-]C(CCC/C=C\C/C=C\C=C\C=C\[C@H]([C@H](CCCCC)O)O)=O
Compound: ochratoxin alpha
SMILES: C=1(C2=C(C(=CC1C(=O)O)Cl)C[C@H](OC2=O)C)O
Compound: 2-(acetoxyamino)-3-methylimidazo[4,5-f]quinoline
SMILES: C12=C(C=CC3=C1N=C(N3C)NOC(C)=O)N=CC=C2
Compound: decarbamoylsaxitoxin
SMILES: N1C(N2[C@@]3([C@]([C@@H]1CO)(NC(N3)=N)[H])C(CC2)(O)O)=N
Compound: N-hydroxy-PhIP
SMILES: CN1C=2C=C(C=NC2N=C1NO)C3=CC=CC=C3
Compound: ornaline
SMILES: C(CC(C(=O)O)NC(CCC(=O)O)C(=O)O)CN
Compound: piperazine adipate
SMILES: C(CCC(=O)O)CC(O)=O.C1CNCCN1
Compound: clitidine
SMILES: O1[C@@H](N2C=C(C(=N)C=C2)C(=O)O)[C@H](O)[C@H](O)[C@H]1CO
Compound: D-galactose 6-sulfate
SMILES: [C@H]1([C@@H]([C@@H]([C@@H](O)C(O1)O)O)O)COS(O)(=O)=O
Compound: glycolaldehyde phosphate(2-)
SMILES: C(COP(=O)([O-])[O-])(=O)[H]
Compound: 2,5-diiminio-3,4-bis(indol-3-yl)hexanedioate
SMILES: C1=CC=CC2=C1C(=CN2)C(C(C3=CNC=4C3=CC=CC4)C(C(=O)[O-])=[NH2+])C(C(=O)[O-])=[NH2+]
Compound: 3,4-bis(7-chloroindol-3-yl)-2,5-diiminiohexanedioate
SMILES: C1=CC=C(C2=C1C(=CN2)C(C(C3=CNC=4C3=CC=CC4Cl)C(C(=O)[O-])=[NH2+])C(C(=O)[O-])=[NH2+])Cl
Compound: 5alpha-androst-1-ene-3,17-dione
SMILES: C1C[C@@]2([C@@]([C@@]3([C@@]1(CC(C=C3)=O)[H])C)(CC[C@@]4(C(=O)CC[C@@]24[H])C)[H])[H]
Compound: (4Z,7Z,10Z,13Z,16Z)-19,20-epoxydocosapentaenoate
SMILES: C(C([O-])=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC1C(CC)O1
Compound: (4Z,7Z,10Z,13Z,19Z)-16,17-epoxydocosapentaenoate
SMILES: C(C([O-])=O)C/C=C\C/C=C\C/C=C\C/C=C\CC1C(C/C=C\CC)O1
Compound: (4Z,7Z,10Z,16Z,19Z)-13,14-epoxydocosapentaenoate
SMILES: C(C([O-])=O)C/C=C\C/C=C\C/C=C\CC1C(C/C=C\C/C=C\CC)O1
Compound: (4Z,7Z,13Z,16Z,19Z)-10,11-epoxydocosapentaenoate
SMILES: C(C([O-])=O)C/C=C\C/C=C\CC1C(C/C=C\C/C=C\C/C=C\CC)O1
Compound: (7Z,10Z,13Z,16Z)-19,20-epoxydocosatetraenoate
SMILES: C(C([O-])=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC1C(CC)O1
Compound: (7Z,10Z,13Z,19Z)-16,17-epoxydocosatetraenoate
SMILES: C(C([O-])=O)CCCC/C=C\C/C=C\C/C=C\CC1C(C/C=C\CC)O1
Compound: (7Z,10Z,16Z,19Z)-13,14-epoxydocosatetraenoate
SMILES: C(C([O-])=O)CCCC/C=C\C/C=C\CC1C(C/C=C\C/C=C\CC)O1
Compound: (7Z,13Z,16Z,19Z)-10,11-epoxydocosatetraenoate
SMILES: C(C([O-])=O)CCCC/C=C\CC1C(C/C=C\C/C=C\C/C=C\CC)O1
Compound: (4Z,7Z,10Z,13Z,16Z)-20-hydroxydocosapentaenoate
SMILES: C(C([O-])=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(CC)O
Compound: lithocholate sulfate(2-)
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)OS([O-])(=O)=O)[H])[H])(CC[C@@]4([C@H](C)CCC([O-])=O)[H])[H])C)[H])C
Compound: (3S,5R,10R,12S,14S,15R,16R)-3,5,10,14,15-pentahydroxy-12,16-dimethylicosan-2-one
SMILES: CCCC[C@H]([C@H]([C@H](C[C@H](C[C@@H](CCCC[C@H](C[C@@H](C(C)=O)O)O)O)C)O)O)C
Compound: 2-hydroxy-17beta-estradiol 3-sulfate(1-)
SMILES: C1[C@]2([C@]3([C@@](C4=C(C=C(OS([O-])(=O)=O)C(=C4)O)CC3)(CC[C@@]2([C@@H](O)C1)C)[H])[H])[H]
Compound: amoxicilloate
SMILES: N1[C@H](C(S[C@]1([H])[C@H](NC([C@@H](C2=CC=C(C=C2)O)N)=O)C(=O)O)(C)C)C([O-])=O
Compound: sodium amoxicilloate
SMILES: N1[C@H](C(S[C@]1([H])[C@H](NC([C@@H](C2=CC=C(C=C2)O)N)=O)C(=O)O)(C)C)C([O-])=O.[Na+]
Compound: amoxicilloyl-butylamine(1-)
SMILES: N1[C@H](C(S[C@]1([H])[C@H](NC([C@@H](C2=CC=C(C=C2)O)N)=O)C(=O)NCCCC)(C)C)C([O-])=O
Compound: amoxicilloyl-butylamine sodium salt
SMILES: N1[C@H](C(S[C@]1([H])[C@H](NC([C@@H](C2=CC=C(C=C2)O)N)=O)C(=O)NCCCC)(C)C)C([O-])=O.[Na+]
Compound: (4Z,7Z,11Z,13Z,15E,17S,19Z)-10,17-bis(hydroperoxy)docosahexaenoate
SMILES: [O-]C(CC/C=C\C/C=C\CC(/C=C\C=C/C=C/[C@H](C/C=C\CC)OO)OO)=O
Compound: (4Z,7Z,11Z,13Z,15E,17S)-10,17-bis(hydroperoxy)docosapentaenoate
SMILES: C(/C=C\C=C/C(C/C=C\C/C=C\CCC([O-])=O)OO)=C\[C@H](CCCCC)OO
Compound: (7Z,11Z,13Z,15E,19Z)-10,17-bis(hydroperoxy)docosapentaenoate
SMILES: C(/C=C\C=C/C(C/C=C\CCCCCC([O-])=O)OO)=C\C(C/C=C\CC)OO
Compound: tetraacetic acid lactone
SMILES: O1C(=CC(=CC1=O)O)CC(C)=O
Compound: carlosic acid
SMILES: [C@@H]1(C(=C(C(O1)=O)C(CCC)=O)O)CC(O)=O
Compound: carlosic acid methyl ester
SMILES: [C@@H]1(C(=C(C(O1)=O)C(CCC)=O)O)CC(OC)=O
Compound: agglomerin F
SMILES: O1C(C(=C(C1=O)C(CCC(OC)=O)=O)O)=C
Compound: benzylpenicilloyl-octa-L-lysine
SMILES: [C@@H](CCCCNC([C@H]([C@@H]1NC(C(S1)(C)C)C(=O)O)NC(=O)CC=2C=CC=CC2)=O)(N)C(N[C@@H](CCCCNC([C@H]([C@@H]3NC(C(S3)(C)C)C(=O)O)NC(=O)CC=4C=CC=CC4)=O)C(N[C@@H](CCCCNC([C@H]([C@@H]5NC(C(S5)(C)C)C(=O)O)NC(=O)CC=6C=CC=CC6)=O)C(N[C@@H](CCCCNC([C@H]([C@@H]7NC(C(S7)(C)C)C(=O)O)NC(=O)CC=8C=CC=CC8)=O)C(N[C@@H](CCCCNC([C@H]([C@@H]9NC(C(S9)(C)C)C(=O)O)NC(=O)CC=%10C=CC=CC%10)=O)C(N[C@@H](CCCCNC([C@H]([C@@H]%11NC(C(S%11)(C)C)C(=O)O)NC(=O)CC=%12C=CC=CC%12)=O)C(N[C@@H](CCCCNC([C@H]([C@@H]%13NC(C(S%13)(C)C)C(=O)O)NC(=O)CC=%14C=CC=CC%14)=O)C(N[C@@H](CCCCNC([C@H]([C@@H]%15NC(C(S%15)(C)C)C(=O)O)NC(=O)CC=%16C=CC=CC%16)=O)C(O)=O)=O)=O)=O)=O)=O)=O)=O
Compound: 2,4-dihydroxy-3,5,6-trimethylbenzaldehyde
SMILES: C=1(C(=C(C(=C(C1C)O)C)C)C([H])=O)O
Compound: 6-ethyl-2,4-dihydroxy-3,5-dimethylbenzaldehyde
SMILES: C=1(C(=C(C(=C(C1C)O)C)CC)C([H])=O)O
Compound: aflatoxin B1 dialdehyde(1-)
SMILES: C1(=C2C(C3=C(C(=O)OC3)C(O2)=O)=C(OC)C=C1[O-])C(C(=O)[H])C(O)C(=O)[H]
Compound: nigerloxin
SMILES: C=1(C(=C(C(=C(C1O)/C=C/C)C)OC)C(O)=O)C(=O)N
Compound: (2Z,4E)-3-(2-carboxy-1-hydroxyethyl)-2,4-hexadienedioic acid
SMILES: C(/C=C(/C=C/C(O)=O)\C(CC(=O)O)O)(O)=O
Compound: 12-oxo-6-trans-leukotriene B4(1-)
SMILES: C(C(/C=C/C=C/C=C/[C@H](CCCC([O-])=O)O)=O)/C=C\CCCCC
Compound: Delta(6)-trans-12-epi-leukotriene B4(1-)
SMILES: C([C@@H](/C=C/C=C/C=C/[C@H](CCCC([O-])=O)O)O)/C=C\CCCCC
Compound: S-(2,4-dinitrophenyl)glutathione(1-)
SMILES: C1(=C(C=C([N+](=O)[O-])C=C1)[N+](=O)[O-])SC[C@H](NC(CC[C@@H](C([O-])=O)[NH3+])=O)C(NCC([O-])=O)=O
Compound: 17alpha-ethynylestradiol 3-sulfate(1-)
SMILES: C1=C(OS([O-])(=O)=O)C=CC2=C1CC[C@]3([C@@]4(CC[C@]([C@]4(CC[C@@]32[H])C)(C#C)O)[H])[H]
Compound: prostaglandin D2 2-glyceryl ester
SMILES: C(\C[C@H]1[C@H](CC([C@@H]1/C=C/[C@H](CCCCC)O)=O)O)=C\CCCC(=O)OC(CO)CO
Compound: heptacosan-1-ol
SMILES: C(CCCCCCCCCCCCCCCCO)CCCCCCCCCC
Compound: O-{beta-D-GlcpNAc-(1->6)-[beta-D-Galp-(1->3)]-alpha-D-GalpNAc}-L-threonine
SMILES: [C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(C)=O)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)NC(=O)C)OC([C@@H](C(=O)O)N)C
Compound: alpha-D-sedoheptulopyranose 7-phosphate
SMILES: O1[C@@H]([C@H]([C@H]([C@@H]([C@@]1(CO)O)O)O)O)COP(O)(=O)O
Compound: alpha-D-sedoheptulopyranose 7-phosphate(2-)
SMILES: O1[C@@H]([C@H]([C@H]([C@@H]([C@@]1(CO)O)O)O)O)COP([O-])(=O)[O-]
Compound: 13(R)-HPODE(1-)
SMILES: C(CCCCCCC\C=C/C=C/[C@@H](CCCCC)OO)(=O)[O-]
Compound: (9Z,11E,13R,15Z)-13-hydroperoxyoctadecatrienoic acid
SMILES: C(/C=C\CCCCCCCC(=O)O)=C\[C@@H](C/C=C\CC)OO
Compound: (9Z,11E,13R,15Z)-13-hydroperoxyoctadecatrienoate
SMILES: C(/C=C\CCCCCCCC(=O)[O-])=C\[C@@H](C/C=C\CC)OO
Compound: (9Z,11R,12Z,15Z)-11-hydroperoxyoctadecatrienoic acid
SMILES: C(CCCCCCC/C=C\[C@H](/C=C\C/C=C\CC)OO)(=O)O
Compound: (9Z,11R,12Z,15Z)-11-hydroperoxyoctadecatrienoate
SMILES: C(CCCCCCC/C=C\[C@H](/C=C\C/C=C\CC)OO)(=O)[O-]
Compound: (9S,10E,12Z,14E,16S)-9,16-bis(hydroperoxy)octadecatrienoic acid
SMILES: C(CCCCCCC[C@@H](/C=C/C=C\C=C\[C@H](CC)OO)OO)(O)=O
Compound: (9S,10E,12Z,14E,16S)-9,16-bis(hydroperoxy)octadecatrienoate
SMILES: C(CCCCCCC[C@@H](/C=C/C=C\C=C\[C@H](CC)OO)OO)([O-])=O
Compound: N-oleoylglycinate
SMILES: C(\CCCCCCCC(=O)NCC([O-])=O)=C\CCCCCCCC
Compound: 4'-O-methylnorbelladine(1+)
SMILES: C1(=C(C=C(C=C1)C[NH2+]CCC2=CC=C(C=C2)O)O)OC
Compound: (4aS,10bR)-noroxomaritidine(1+)
SMILES: C1(=C(C=C2C(=C1)[C@@]34[C@@]([NH+](C2)CC3)(CC(C=C4)=O)[H])O)OC
Compound: (4aR,10bS)-noroxomaritidine(1+)
SMILES: C1(=C(C=C2C(=C1)[C@]34[C@]([NH+](C2)CC3)(CC(C=C4)=O)[H])O)OC
Compound: flupyradifurone
SMILES: C1(OCC(=C1)N(CC(F)F)CC=2C=CC(=NC2)Cl)=O
Compound: norbelladine(1+)
SMILES: C1(=C(C=C(C=C1)C[NH2+]CCC2=CC=C(C=C2)O)O)O
Compound: pelargonidin 3-O-sophoroside
SMILES: O(C1=CC=2C(O)=CC(=CC2[O+]=C1C=3C=CC(=CC3)O)O)[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O[C@H]5[C@@H]([C@@H](O)[C@@H]([C@H](O5)CO)O)O)O)O
Compound: artemoin D
SMILES: CCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCC1=CC(C)OC1=O)O)O
Compound: artemoin C
SMILES: CC1C=C(CCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCC)O)O)C(=O)O1
Compound: artemoin B
SMILES: CC1C=C(CCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCC)O)O)C(=O)O1
Compound: artemoin A
SMILES: CC1C=C(CCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCC)O)O)C(=O)O1
Compound: cohibin C
SMILES: CCCCCCCCCCCC/C=C\CC[C@H]([C@@H](CCCCCCCCCCCCCCC1=C[C@H](C)OC1=O)O)O
Compound: cohibin D
SMILES: C(CCCCCCCCCCC/C=C\CC[C@H]([C@@H](CCCCCCCCCCCCC1=C[C@H](C)OC1=O)O)O)CC
Compound: 11a-hydroxytetracycline
SMILES: C12=CC=CC(=C1C([C@]3([C@](C[C@]4([C@@H](C(O)=C(C([C@@]4(O)C3=O)=O)C(N)=O)N(C)C)[H])([C@]2(C)O)[H])O)=O)O
Compound: N-oleoyl-L-phenylalaninate
SMILES: C(\CCCCCCCC(=O)N[C@H](C([O-])=O)CC1=CC=CC=C1)=C\CCCCCCCC
Compound: N-oleoyl-L-phenylalanine
SMILES: C(\CCCCCCCC(=O)N[C@H](C(O)=O)CC1=CC=CC=C1)=C\CCCCCCCC
Compound: N-arachidonoyl-L-phenylalaninate
SMILES: C(CCC)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(N[C@H](C(=O)[O-])CC1=CC=CC=C1)=O
Compound: beta-D-GlcpA-(1->4)-beta-D-Glcp-(1->3)-beta-D-GlcpA-(1->4)-beta-D-GlcpOCH2CH2NH2
SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(O)=O)O)O)O)O)O)O)O)O)OCCN
Compound: 1-O-(6-thio-alpha-D-galactopyranosyl)-N-hexacosanylphytosphingosine
SMILES: O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CS)O)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O
Compound: 6-thio-beta-D-galactose
SMILES: [C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CS)O)O)O)O
Compound: 1,2-bis(octadec-9-enoyl)phosphatidic acid
SMILES: O(C(COP(=O)(O)O)COC(=O)CCCCCCCC=CCCCCCCCC)C(=O)CCCCCCCC=CCCCCCCCC
Compound: PE(20:0/15:0)
SMILES: C([C@@](COC(CCCCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCCCCC)=O)[H])OP(=O)(O)OCCN
Compound: beta-D-Glcp-(1->3)-beta-D-GlcpA-(1->4)-beta-D-GlcpOCH2CH2NH2
SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)OCCN
Compound: beta-D-Glcp-(1->3)-beta-D-GlcpA-(1->4)-beta-D-GlcpO[CH2]5NH2
SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)OCCCCCN
Compound: N-oleoyl-L-serinate
SMILES: C(\CCCCCCCC(=O)N[C@H](C([O-])=O)CO)=C\CCCCCCCC
Compound: beta-D-GlcpA-(1->4)-beta-D-Glcp-(1->3)-beta-D-GlcpAOCH2CH2NH2
SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)C(O)=O)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)C(O)=O)OCCN)O)O)O
Compound: N-oleoyl-L-glutaminate
SMILES: C(\CCCCCCCC(=O)N[C@H](C([O-])=O)CCC(=O)N)=C\CCCCCCCC
Compound: beta-D-GlcpA-(1->4)-beta-D-GlcpOCH2CH2NH2
SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O)O)O)O)O)OCCN
Compound: N-oleoyl-L-leucinate
SMILES: C(\CCCCCCCC(=O)N[C@H](C([O-])=O)CC(C)C)=C\CCCCCCCC
Compound: beta-D-Glcp-(1->3)-beta-D-GlcpAOCH2CH2NH2
SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)C(O)=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)OCCN
Compound: 2-aminoethyl beta-D-glucoside
SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OCCN
Compound: 2-aminoethyl beta-D-glucosiduronic acid
SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)C(O)=O)O)O)O)OCCN
Compound: N-octadecanoylglycinate
SMILES: C(CCCCCCCC(=O)NCC([O-])=O)CCCCCCCCC
Compound: N-[(9Z)-hexadecenoyl]glycinate
SMILES: C(CCCCCCC/C=C\CCCCCC)(=O)NCC([O-])=O
Compound: 1,4-dioxine
SMILES: C1=COC=CO1
Compound: 2,2',4,4',5,5'-hexabromobiphenyl
SMILES: C1(C2=C(C=C(C(=C2)Br)Br)Br)=C(C=C(C(=C1)Br)Br)Br
Compound: (8R,9E,11Z,14Z)-8-hydroperoxyicosatrienoate
SMILES: C(CCC([O-])=O)CCC[C@H](/C=C/C=C\C/C=C\CCCCC)OO
Compound: (8Z,11Z,14Z)-10-hydroperoxyicosatrienoate
SMILES: C(CCC([O-])=O)CCC/C=C\C(/C=C\C/C=C\CCCCC)OO
Compound: (8Z,12E,14Z)-11-hydroperoxyicosatrienoate
SMILES: C(CCC([O-])=O)CCC/C=C\CC(/C=C/C=C\CCCCC)OO
Compound: (5Z,8R,9Z,11Z,14Z)-8,9-epoxyicosatetraenoate
SMILES: C(CCC/C=C\C[C@@H]1/C(/O1)=C/C=C\C/C=C\CCCCC)(=O)[O-]
Compound: (9Z,11Z,13S,15Z)-12,13-epoxyoctadecatrienoate
SMILES: C(CC/C=C\C=C\1/O[C@H]1C/C=C\CC)CCCCC(=O)[O-]
Compound: (5Z,9E,11Z,14Z,17Z)-8-hydroperoxyicosapentaenoate
SMILES: C(\CC)=C\C/C=C\C/C=C\C=C\C(C/C=C\CCCC(=O)[O-])OO
Compound: (4Z,7Z,11E,13Z,16Z,19Z)-10-hydroperoxydocosahexaenoate
SMILES: C(C([O-])=O)C/C=C\C/C=C\CC(/C=C/C=C\C/C=C\C/C=C\CC)OO
Compound: N-palmitoyl dopamine
SMILES: C(C(NCCC=1C=CC(=C(C1)O)O)=O)CCCCCCCCCCCCCC
Compound: N-palmitoylserotonin
SMILES: C(C(NCCC=1C=2C(NC1)=CC=C(C2)O)=O)CCCCCCCCCCCCCC
Compound: fumonisin B6
SMILES: CCCC[C@H]([C@H]([C@H](C[C@H](CCCCCCC(C([C@@H]([C@H](C)N)O)O)O)C)OC(C[C@@H](CC(=O)O)C(=O)O)=O)OC(=O)C[C@@H](CC(O)=O)C(=O)O)C
Compound: Cu(I)-S-Mo(IV)(=O)O-NBIC Cluster
SMILES: O=[Mo+4]12SC1(O2)N(CCCC)[Cu+]
Compound: 1,2,5,6,9,10-hexabromocyclododecane
SMILES: C1CC(C(CCC(C(CCC(C1Br)Br)Br)Br)Br)Br
Compound: N-oleoylserotonin
SMILES: N1C=C(CCNC(CCCCCCC/C=C\CCCCCCCC)=O)C2=C1C=CC(O)=C2
Compound: N-stearoylserotonin
SMILES: N1C=C(CCNC(CCCCCCCCCCCCCCCCC)=O)C2=C1C=CC(O)=C2
Compound: N(6)-(pyridoxal phosphate)-L-lysine
SMILES: N=1C=C(C(=C(C1C)O)/C=N/CCCC[C@H](N)C(=O)O)COP(O)(=O)O
Compound: N-butanoylserotonin
SMILES: C1=CC(=CC=2C(=CNC12)CCNC(CCC)=O)O
Compound: N-hexadecanoyl-1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine(1-)
SMILES: O(P(=O)(OCCNC(=O)CCCCCCCCCCCCCCC)[O-])C[C@H](OC(CCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCC)=O
Compound: N-[(11Z)-octadecenoyl]sphinganine-1-phosphocholine
SMILES: C(CCCCCCCCCC)CCCC[C@@H](O)[C@@H](NC(CCCCCCCCC/C=C\CCCCCC)=O)COP(=O)([O-])OCC[N+](C)(C)C
Compound: N-oleoylsphinganine-1-phosphocholine
SMILES: N(C(CCCCCCC/C=C\CCCCCCCC)=O)[C@H]([C@@H](CCCCCCCCCCCCCCC)O)COP(=O)([O-])OCC[N+](C)(C)C
Compound: 1-pentadecanoyl-2-octadecanoyl-sn-glycero-3-phosphocholine
SMILES: P(OC[C@@H](COC(CCCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCCCCCC)=O)(=O)(OCC[N+](C)(C)C)[O-]
Compound: 1-octadecanoyl-2-pentadecanoyl-sn-glycero-3-phosphocholine
SMILES: P(OC[C@@H](COC(CCCCCCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCCC)=O)(=O)(OCC[N+](C)(C)C)[O-]
Compound: 1-tetradecanoyl-2-docosanoyl-sn-glycero-3-phosphoethanolamine
SMILES: P(OC[C@@H](COC(CCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCCCCCCCCCC)=O)(=O)(OCCN)O
Compound: 1-hexadecanoyl-2-icosanoyl-sn-glycero-3-phosphoethanolamine
SMILES: P(OC[C@@H](COC(CCCCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCCCCCCCC)=O)(=O)(OCCN)O
Compound: (5Z,8R,9E,11Z,14Z,17Z)-8-hydroperoxyicosapentaenoate
SMILES: C(\CC)=C\C/C=C\C\C=C/C=C/[C@@H](C/C=C\CCCC(=O)[O-])OO
Compound: 2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-2-(propan-2-yl)pentanenitrile
SMILES: O(C=1C=C(CCNCCCC(C2=CC(OC)=C(OC)C=C2)(C(C)C)C#N)C=CC1OC)C
Compound: (S)-norverapamil
SMILES: O(C=1C=C(CCNCCC[C@@](C2=CC(OC)=C(OC)C=C2)(C(C)C)C#N)C=CC1OC)C
Compound: (R)-norverapamil
SMILES: O(C=1C=C(CCNCCC[C@](C2=CC(OC)=C(OC)C=C2)(C(C)C)C#N)C=CC1OC)C
Compound: arsenocholine
SMILES: [As+](CCO)(C)(C)C
Compound: (acetamidomethyl)phosphonate(1-)
SMILES: P(CNC(=O)C)([O-])(=O)O
Compound: N(2),3-ethenoguanine
SMILES: O=C1NC=2N(C=3NC=NC31)C=CN2
Compound: 1,N(2)-ethenoguanine
SMILES: N12C(C=3N=CNC3NC2=NC=C1)=O
Compound: (S)-(1-aminoethyl)phosphonate
SMILES: P([C@H]([NH3+])C)([O-])(=O)[O-]
Compound: [(S)-1-acetamidoethyl]phosphonate(1-)
SMILES: P([C@H](NC(=O)C)C)([O-])(=O)O
Compound: O(4)-methylthymine
SMILES: C=1(C(=CNC(N1)=O)C)OC
Compound: (R)-2-amino-4-oxopentanoic acid zwitterion
SMILES: [C@@H](CC(C)=O)(C(=O)[O-])[NH3+]
Compound: N-arachidonoyl-L-leucinate
SMILES: C(CCC)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(N[C@H](C([O-])=O)CC(C)C)=O
Compound: 8-oxoadenine
SMILES: C=12C(=NC=NC1N)NC(N2)=O
Compound: 8-hydroxyadenine
SMILES: C=12C(=NC=NC1N)NC(=N2)O
Compound: 4-methyladenine
SMILES: C=12C(NC=NC1N)(NC=N2)C
Compound: CHIR-090
SMILES: O1CCN(CC1)CC2=CC=C(C=C2)C#CC3=CC=C(C(=O)N[C@@H]([C@H](O)C)C(=O)NO)C=C3
Compound: (9Z,11S,12Z,15Z)-11-hydroperoxyoctadecatrienoate
SMILES: C(CCCCCCC/C=C\[C@@H](/C=C\C/C=C\CC)OO)(=O)[O-]
Compound: alpha-muricholate
SMILES: C1[C@H](C[C@@]2([C@](C1)([C@@]3([C@@]([C@@H]([C@H]2O)O)([C@@]4([H])[C@@](CC3)(C)[C@](CC4)([C@@H](CCC([O-])=O)C)[H])[H])[H])C)[H])O
Compound: presqualene monophosphate
SMILES: [C@@H]1([C@H](/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)[C@@]1(CC/C=C(/CCC=C(C)C)\C)C)COP(O)(O)=O
Compound: beta-muricholate
SMILES: C1[C@H](C[C@@]2([C@](C1)([C@@]3([C@@]([C@H]([C@H]2O)O)([C@@]4([H])[C@@](CC3)(C)[C@](CC4)([C@@H](CCC([O-])=O)C)[H])[H])[H])C)[H])O
Compound: N-oleoyl-L-isoleucinate
SMILES: C(\CCCCCCCC(=O)N[C@H](C([O-])=O)[C@H](CC)C)=C\CCCCCCCC
Compound: N-oleoyl-L-glutamate(2-)
SMILES: C(\CCCCCCCC(=O)N[C@H](C([O-])=O)CCC(=O)[O-])=C\CCCCCCCC
Compound: 1beta-hydroxydeoxycholate
SMILES: [C@@H]1([C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O)[H])[H])(CC[C@]4([H])[C@@H](CCC([O-])=O)C)[H])C)O)[H])C)O
Compound: (R)-NADHX
SMILES: N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP(OP(OC[C@H]4O[C@@H](N5C=C(CC[C@H]5O)C(=O)N)[C@@H]([C@@H]4O)O)(=O)O)(=O)O)[C@H]([C@H]3O)O
Compound: 2,3-bis-O-(geranylgeranyl)-sn-glycero-3-phosphoethanolamine zwitterion
SMILES: P(OC[C@@H](OC\C=C(\CC/C=C(\C)/CC\C=C(\CCC=C(C)C)/C)/C)COC\C=C(\CC/C=C(\C)/CC\C=C(\CCC=C(C)C)/C)/C)(=O)(OCC[NH3+])[O-]
Compound: all-trans-4-hydroxyretinoate
SMILES: C=1(C(CCC(C1C)O)(C)C)/C=C/C(=C/C=C/C(=C/C([O-])=O)/C)/C
Compound: leucomethylene blue
SMILES: CN(C)C=1C=CC2=C(C1)SC=3C=C(C=CC3N2)N(C)C
Compound: Myxochelin C
SMILES: C(CC\N=C(\C=1C=CC=C(C1O)O)/O)CC(C\N=C(\C=2C=CC=C(C2O)O)/O)([H])\N=C(\C=3C=CC=C(C3O)O)/O
Compound: filiformin
SMILES: CC1=CC2=C(C=C1Br)[C@]3(C)CC[C@@](C)([C@@]3(C)[H])O2
Compound: pateamine
SMILES: S1C2=NC([C@H](C[C@@H](N)CC(O[C@H](CC(=CC=CC(O[C@@H](C2)/C=C(/C=C/C(=C/CN(C)C)/C)\C)=O)C)C)=O)C)=C1
Compound: (S)-all-trans-4-hydroxyretinoate
SMILES: C=1(C(CC[C@@H](C1C)O)(C)C)/C=C/C(=C/C=C/C(=C/C([O-])=O)/C)/C
Compound: all-trans-4-oxoretinoate
SMILES: C=1(C(CCC(C1C)=O)(C)C)/C=C/C(=C/C=C/C(=C/C([O-])=O)/C)/C
Compound: spirolaurenone
SMILES: C1[C@H](C([C@@]2(C(=C1)C)CC[C@H](C2)C(C)=O)(C)C)Br
Compound: capsiate
SMILES: CC(C)\C=C\CCCCC(=O)OCC=1C=CC(=C(C1)OC)O
Compound: 20-oxo-5-O-beta-mycaminosyltylactone
SMILES: [C@@H]1([C@H](C[C@H](C(C=CC(=C[C@@H]([C@H](OC(C[C@H]([C@@H]1C)O)=O)CC)C)C)=O)C)CC=O)O[C@H]2[C@H](O)[C@H]([C@@H]([C@H](O2)C)O)N(C)C
Compound: taxine B
SMILES: [C@@]12([C@@](C([C@H](CC1)OC(C[C@@H](N(C)C)C3=CC=CC=C3)=O)=C)([C@@H]([C@@]4(CC(C(=C([C@H]([C@@H]2O)OC(=O)C)C4(C)C)C)=O)O)O)[H])C
Compound: filiforminol
SMILES: CC1=CC2=C(C=C1Br)[C@]3(C)CC[C@@](CO)([C@H]3C)O2
Compound: 16-oxohexadecanoic acid
SMILES: C(CCCCCCCCCC(=O)[H])CCCCC(O)=O
Compound: (2R,5Z)-4-methyl-5-[2-(phosphonooxy)ethylidene]-2,5-dihydro-1,3-thiazole-2-carboxylic acid
SMILES: [C@H]1(N=C(/C(/S1)=C/COP(O)(=O)O)C)C(O)=O
Compound: 3',5'-cyclic IMP(1-)
SMILES: N1C=NC2=C(N=CN2[C@@H]3O[C@@H]4COP(O[C@H]4[C@H]3O)(=O)[O-])C1=O
Compound: (R)-tembetarine
SMILES: [N+]1([C@@H](C2=C(CC1)C=C(C(=C2)O)OC)CC3=CC=C(C(=C3)O)OC)(C)C
Compound: (S)-tembetarine
SMILES: [N+]1([C@H](C2=C(CC1)C=C(C(=C2)O)OC)CC3=CC=C(C(=C3)O)OC)(C)C
Compound: alpha-D-GlcpNAc-(1->3)-[P-6-[CH2]5NH2]-alpha-D-GlcpNAc-(1->2)-D-GroA
SMILES: [C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)O[C@@H]2[C@H]([C@H](O[C@@H]([C@H]2O)COP(=O)(OCCCCCN)O)O[C@H](CO)C(O)=O)NC(=O)C
Compound: P-{alpha-D-GlcpNAc-(1->3)-[D-GroA-(2->1)]-alpha-D-GlcpNAc-6-yl}-alpha-D-GlcpNAc-(1->3)-[P-6-[CH2]5NH2]-alpha-D-GlcpNAc-(1->2)-D-GroA
SMILES: [C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)COP(OC[C@H]2O[C@@H]([C@@H]([C@H]([C@@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)NC(=O)C)O[C@H](CO)C(O)=O)(=O)O)O)O)NC(=O)C)O[C@@H]4[C@H]([C@H](O[C@@H]([C@H]4O)COP(=O)(OCCCCCN)O)O[C@H](CO)C(O)=O)NC(=O)C
Compound: guanylyl-(3'->5')-cytidine(1-)
SMILES: P(O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO)N2C=3NC(=NC(=O)C3N=C2)N)(OC[C@H]4O[C@@H](N5C=CC(=NC5=O)N)[C@H](O)[C@@H]4O)([O-])=O
Compound: 2-methyl-D-serine
SMILES: C([C@@](N)(C)CO)(O)=O
Compound: 2-methylserine
SMILES: C(C(N)(C)CO)(O)=O
Compound: (R)-laudanosine(1+)
SMILES: [NH+]1([C@@H](C2=C(CC1)C=C(C(=C2)OC)OC)CC3=CC=C(C(=C3)OC)OC)C
Compound: (R)-tetrahydropapaverine(1+)
SMILES: [NH2+]1[C@@H](C2=C(CC1)C=C(C(=C2)OC)OC)CC3=CC=C(C(=C3)OC)OC
Compound: (S)-glaucine(1+)
SMILES: C12=C3[C@](CC4=C1C=C(OC)C(=C4)OC)([NH+](CCC3=CC(=C2OC)OC)C)[H]
Compound: (S)-1,2,9,10-tetramethoxy-6-methylaporphine(1+)
SMILES: C12=C3[C@](CC4=C1C=C(OC)C(=C4)OC)([N+](CCC3=CC(=C2OC)OC)(C)C)[H]
Compound: L-xylo-3-hexulose
SMILES: C([C@H](C([C@@H]([C@H](CO)O)O)=O)O)O
Compound: bulbocapnine(1+)
SMILES: C12=C3[C@](CC4=C1C(=C(OC)C=C4)O)([NH+](CCC3=CC5=C2OCO5)C)[H]
Compound: muricholic acids
SMILES: C1[C@H](C[C@@]2([C@](C1)([C@@]3([C@@](C(C2O)O)([C@@]4([H])[C@@](CC3)(C)[C@](CC4)([C@@H](CCC(O)=O)C)[H])[H])[H])C)[H])O
Compound: N-methylbulbocapnine(1+)
SMILES: C12=C3[C@](CC4=C1C(=C(OC)C=C4)O)([N+](CCC3=CC5=C2OCO5)(C)C)[H]
Compound: 1-tetradecanoyl-2-icosanoyl-sn-glycero-3-phosphocholine
SMILES: C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(CCCCCCCCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCC
Compound: dehydroluciferin
SMILES: C=1C=C2C(=CC1O)SC(=N2)C3=NC(=CS3)C(=O)O
Compound: 2-amino-6-(1-hydroxypropyl)-8-methylpteridine-4,7(3H,8H)-dione
SMILES: N=1C2=C(N=C(C(N2C)=O)C(CC)O)C(NC1N)=O
Compound: lucibufagin C
SMILES: C=1(C=CC(OC1)=O)[C@@H]2[C@]3(C([C@H]([C@@]4([C@]5(C[C@@H]([C@@H](C[C@]5(CC[C@]4([C@]3(CC2)O)[H])O)OC(=O)C)OC(=O)C)C)[H])O)=O)C
Compound: beta-D-ManpNAc-(1->3)-alpha-L-FucpNAc-(1->3)-alpha-D-GalpNAc-(1->4)-alpha-D-GalpO[CH2]5NH2
SMILES: [C@@H]1([C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)NC(=O)C)O[C@@H]3[C@H]([C@H](O[C@@H]([C@@H]3O)CO)O[C@@H]4[C@@H]([C@H]([C@H](O[C@@H]4CO)OCCCCCN)O)O)NC(=O)C
Compound: 1-icosanoyl-2-hexadecanoyl-sn-glycero-3-phosphocholine
SMILES: C(CN)OP(=O)(O)OC[C@H](OC(CCCCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCCCCCCCC
Compound: 1-docosanoyl-2-tetradecanoyl-sn-glycero-3-phosphoethanolamine
SMILES: C(CN)OP(=O)(O)OC[C@H](OC(CCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCCCCCCCCCC
Compound: 1-docosanoyl-2-pentadecanoyl-sn-glycero-3-phosphoethanolamine
SMILES: C(CN)OP(=O)(O)OC[C@H](OC(CCCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCCCCCCCCCC
Compound: alpha-L-FucpNAc-(1->3)-alpha-D-GalpNAc-(1->4)-alpha-D-GalpO[CH2]5NH2
SMILES: [C@@H]1([C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)NC(=O)C)O[C@@H]2[C@H]([C@H](O[C@@H]([C@@H]2O)CO)O[C@@H]3[C@@H]([C@H]([C@H](O[C@@H]3CO)OCCCCCN)O)O)NC(=O)C
Compound: 1-icosanoyl-2-tetradecanoyl-sn-glycero-3-phosphocholine
SMILES: C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(CCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCCCCCCCC
Compound: 1-pentadecanoyl-2-docosanoyl-sn-glycero-3-phosphoethanolamine
SMILES: P(OC[C@@H](COC(CCCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCCCCCCCCCC)=O)(=O)(OCCN)O
Compound: (4S)-4,16-dihydroxyretinoate
SMILES: [C@@]1(C)(CO)CC[C@@H](C(=C1\C=C\C(=C\C=C\C(=C\C(=O)[O-])\C)\C)C)O
Compound: (R)-2-hydroxyglutaryl-CoA
SMILES: [C@@H]1(N2C=3C(=C(N=CN3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)[C@@H](CCC(=O)O)O)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O
Compound: (11R)-11-hydroperoxylinoleic acid
SMILES: C(=C\[C@@H](/C=C\CCCCC)OO)\CCCCCCCC(=O)O
Compound: (11R)-11-hydroperoxylinoleate
SMILES: CCCCC\C=C/[C@@H](OO)\C=C/CCCCCCCC([O-])=O
Compound: apraclonidine(1+)
SMILES: C1(=C(C=C(N)C=C1Cl)Cl)NC=2NCC[NH+]2
Compound: 2-(p-coumaroyl)malic acid
SMILES: O=C(O)C(CC(=O)O)OC(=O)C=CC1=CC=C(C=C1)O
Compound: 5-(3',4'-dihydroxyphenyl)-gamma-valerolactone 3'-O-sulfate
SMILES: C(C=1C=C(C(=CC1)O)OS(O)(=O)=O)C2CCC(O2)=O
Compound: 5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone
SMILES: C=1C(=CC(=C(C1O)O)O)CC2CCC(O2)=O
Compound: lipid A (E. coli)
SMILES: [C@H]1(OP(=O)(O)O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](O[C@@H]1CO)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O
Compound: lipid A(4-) (E. coli)
SMILES: [C@H]1(OP(=O)([O-])[O-])[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](O[C@@H]1CO)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OP(=O)([O-])[O-])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O
Compound: beta-L-Ara4N-lipid A (E. coli)
SMILES: [C@H]1(OP(=O)(O)O[C@H]2OC[C@@H]([C@@H]([C@H]2O)O)N)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](O[C@@H]1CO)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O
Compound: beta-L-Ara4N-lipid A(2-) (E. coli)
SMILES: [C@H]1(OP(=O)([O-])O[C@H]2OC[C@@H]([C@@H]([C@H]2O)O)[NH3+])[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](O[C@@H]1CO)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)OP(=O)([O-])[O-])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O
Compound: TX-1875
SMILES: C(\[C@H]([C@]1([C@H](/C=C/CCC[C@H](C)O)C[C@@H](C1)O)[H])O)=C/C(=O)O
Compound: alpha-(methylamino)isobutyric acid
SMILES: OC(=O)C(NC)(C)C
Compound: 3,5-diiodothyropropionic acid
SMILES: C=1(C=C(C(=C(C1)I)OC=2C=CC(=CC2)O)I)CCC(O)=O
Compound: (S)-mandelamide
SMILES: C(N)(=O)[C@@H](O)C1=CC=CC=C1
Compound: 1-(3,5-dichloro-2,6-dihydroxy-4-methoxyphenyl)pentan-1-one
SMILES: C(CCCC)(=O)C1=C(C(=C(C(=C1O)Cl)OC)Cl)O
Compound: 1-(3'-{1-[2-(morpholin-4-yl)ethyl]pyrazol-3-yl}[1,1'-biphenyl]-3-yl)ethan-1-one
SMILES: C=1C(=CC(=CC1)C=2C=CC=C(C2)C(=O)C)C3=NN(C=C3)CCN4CCOCC4
Compound: keto-L-tagatose
SMILES: [C@H](O)(C(CO)=O)[C@@H]([C@H](CO)O)O
Compound: S-adenosyl-S-carboxymethyl-L-homocysteine dizwitterion
SMILES: C([S+](CC[C@H]([NH3+])C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=NC3=C2N=CN=C3N)C([O-])=O
Compound: thioanisole
SMILES: C=1C(=CC=CC1)SC
Compound: (R)-methyl phenyl sulfoxide
SMILES: C=1C(=CC=CC1)[S@@+](C)[O-]
Compound: keto-D-tagatose 6-phosphate(2-)
SMILES: [C@H](O)([C@@H](COP([O-])([O-])=O)O)[C@H](O)C(=O)CO
Compound: keto-L-tagatose 6-phosphate(2-)
SMILES: [C@@H](O)([C@H](COP([O-])([O-])=O)O)[C@@H](O)C(=O)CO
Compound: O-succinyl-L-serine
SMILES: C(OC[C@@H](C(O)=O)N)(CCC(O)=O)=O
Compound: glycerylphosphorylethanolamine
SMILES: N(CCO)(P(=O)(O)O)CC(O)CO
Compound: xanthohumol(1-)
SMILES: C1(=C(CC=C(C)C)C(=C(C(=O)/C=C/C2=CC=C(C=C2)O)C(=C1)OC)[O-])O
Compound: salvianolic acid B
SMILES: OC(=O)[C@@H](CC1=CC(O)=C(O)C=C1)OC(=O)\C=C\C1=C2[C@@H]([C@H](OC2=C(O)C=C1)C1=CC(O)=C(O)C=C1)C(=O)O[C@H](CC1=CC(O)=C(O)C=C1)C(O)=O
Compound: desmethylxanthohumol(1-)
SMILES: C1(=C(CC=C(C)C)C(=C(C(=O)/C=C/C2=CC=C(C=C2)O)C(=C1)O)[O-])O
Compound: (methylsulfinyl)benzene
SMILES: C=1C(=CC=CC1)[S+](C)[O-]
Compound: xanthogalenol(1-)
SMILES: C1(=C(CC=C(C)C)C(=C(C(=O)/C=C/C2=CC=C(C=C2)O)C(=C1)O)[O-])OC
Compound: 4'-O-methylxanthohumol(1-)
SMILES: C1(=C(CC=C(C)C)C(=C(C(=O)/C=C/C2=CC=C(C=C2)O)C(=C1)OC)[O-])OC
Compound: D-altritol
SMILES: OC[C@H]([C@H](O)[C@@H]([C@@H](CO)O)O)O
Compound: 1-methyl-4-(propan-2-yl)cyclohex-1-ene
SMILES: C1(CCC(=CC1)C)C(C)C
Compound: (S)-1-p-menthene
SMILES: [C@@H]1(CCC(=CC1)C)C(C)C
Compound: 2-(5-amino-4-cyano-1H-imidazol-1-yl)-5-(4-methylpiperazin-1-yl)benzoic acid
SMILES: C1=CC(=CC(=C1N2C(=C(N=C2)C#N)N)C(=O)O)N3CCN(CC3)C
Compound: 2-(5-amino-4-cyano-1H-imidazol-1-yl)benzoic acid
SMILES: C1=CC=CC(=C1N2C(=C(N=C2)C#N)N)C(=O)O
Compound: 2-(2-methylbutanoyl)phloroglucinol
SMILES: OC1=C(C(O)=CC(O)=C1)C(=O)C(CC)C
Compound: 2-(2-methylbutanoyl)-4-prenylphloroglucinol
SMILES: OC1=C(C(O)=C(C(O)=C1)CC=C(C)C)C(=O)C(CC)C
Compound: 2-(3-methylbutanoyl)-4-prenylphloroglucinol
SMILES: OC1=C(C(O)=C(C(O)=C1)CC=C(C)C)C(=O)CC(C)C
Compound: 2-isobutyryl-4-prenylphloroglucinol
SMILES: OC1=C(C(O)=C(C(O)=C1)CC=C(C)C)C(=O)C(C)C
Compound: lupulone(1-)
SMILES: C=1(C(C(C(C(CC(C)C)=O)=C(C1CC=C(C)C)[O-])=O)(CC=C(C)C)CC=C(C)C)O
Compound: ergothioneine(1+)
SMILES: C=1([NH+]=C(NC1)S)C[C@@H](C(=O)[O-])[N+](C)(C)C
Compound: deoxyhumulone
SMILES: C1(O)=C(CC=C(C)C)C(=C(C(O)=C1CC=C(C)C)C(=O)CC(C)C)O
Compound: glandicoline B
SMILES: [C@@]123N(/C(=C/C=4N=CNC4)/C(N1)=O)C(C(O)=C[C@@]2(C=5C=CC=CC5N3O)C(C=C)(C)C)=O
Compound: colupulone(1-)
SMILES: C=1(C(C(C(C(C(C)C)=O)=C(C1CC=C(C)C)[O-])=O)(CC=C(C)C)CC=C(C)C)O
Compound: adlupulone(1-)
SMILES: C=1(C(C(C(C(C(CC)C)=O)=C(C1CC=C(C)C)[O-])=O)(CC=C(C)C)CC=C(C)C)O
Compound: deoxycohumulone
SMILES: OC1=C(C(O)=C(C(O)=C1CC=C(C)C)CC=C(C)C)C(=O)C(C)C
Compound: deoxyadlupulone
SMILES: OC1=C(C(O)=C(C(O)=C1CC=C(C)C)CC=C(C)C)C(=O)C(CC)C
Compound: auraptene
SMILES: C12=CC(=CC=C1C=CC(O2)=O)OC/C=C(/CCC=C(C)C)\C
Compound: 8-methylmenaquinone-6
SMILES: C1(=C(C(C=2C(=CC=CC2C1=O)C)=O)C)C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C
Compound: 8-methylmenaquinol-6
SMILES: C=1(C(=C(C=2C(=CC=CC2C1O)C)O)C)C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C
Compound: 8-geranylumbelliferone
SMILES: C1(C/C=C(/CCC=C(C)C)\C)=C2C(=CC=C1O)C=CC(O2)=O
Compound: 8-geranylesculetin
SMILES: C1(C/C=C(/CCC=C(C)C)\C)=C2C(=CC(=C1O)O)C=CC(O2)=O
Compound: 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oyl-CoA
SMILES: C(CC[C@]([C@@]1([C@]2([C@H](C[C@@]3([C@]4(CCC(C=C4C[C@H]([C@]3([C@@]2(CC1)[H])[H])O)=O)C)[H])O)C)[H])(C)[H])(=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: octulose 8-phosphate
SMILES: O[C@H]([C@H](O)[C@H](O)COP(O)(=O)O)[C@@H](O)[C@H](O)C(=O)CO
Compound: 12alpha-hydroxy-3-oxochola-4,6-dien-24-oyl-CoA
SMILES: C(CC[C@]([C@@]1([C@]2([C@H](C[C@@]3([C@]4(CCC(C=C4C=C[C@]3([C@@]2(CC1)[H])[H])=O)C)[H])O)C)[H])(C)[H])(=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: 5a,11a-dehydrooxytetracycline
SMILES: [C@@]12([C@](C(C=3C(C=4C(=CC=CC4[C@@](C3[C@@H]1O)(C)O)O)=O)=O)(C(C(C(N)=O)=C([C@H]2N(C)C)O)=O)O)[H]
Compound: beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-D-Glcp
SMILES: [C@@H]1([C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O[C@@H]3[C@H](C(O[C@@H]([C@H]3O)CO)O)O
Compound: beta-D-Delta(4)-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-D-Glcp(1-)
SMILES: [C@@H]1([C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H](C=C(O3)C(=O)[O-])O)O)O)O)O)O)O[C@@H]4[C@H](C(O[C@@H]([C@H]4O)CO)O)O
Compound: 3,4,6-trichlorocatechol(1-)
SMILES: ClC=1C(=C(C(=C(C1)Cl)Cl)[O-])O
Compound: 3-amino-7-(4-methylpiperazin-1-yl)-9-oxo-9H-imidazo[1,2-a]indole-2-carbonitrile
SMILES: C1=CC(=CC2=C1N3C(=C(N=C3C2=O)C#N)N)N4CCN(CC4)C
Compound: 3-amino-9-oxo-9H-imidazo[1,2-a]indole-2-carbonitrile
SMILES: C1=CC=CC2=C1N3C(=C(N=C3C2=O)C#N)N
Compound: glucose 6-monomycolate (C80) (Mycobacterium phlei)
SMILES: C(CCCCCCCCCC(O)C(C(OC[C@H]1OC([C@@H]([C@H]([C@@H]1O)O)O)O)=O)CCCCCCCCCCCCCCCCCCCCCCCCC)CCCCCCC/C=C/CCCCCCCCCCCCC(OC(CCCCCCCCCCCCCCCCCC)C)=O
Compound: D-proline betaine
SMILES: C(=O)([O-])[C@@H]1[N+](CCC1)(C)C
Compound: ADP-5-ethyl-4-methylthiazole-2-carboxylic acid
SMILES: C1(=NC(=C(S1)CCOP(OP(OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC=4C3=NC=NC4N)O)O)(=O)O)(=O)O)C)C(O)=O
Compound: S-anthraniloyl-L-cysteine
SMILES: OC([C@@H](N)CSC(=O)C1=CC=CC=C1N)=O
Compound: prostaglandin G3
SMILES: [C@@H]1([C@@H]2C[C@H]([C@@H]1/C=C/[C@H](C/C=C\CC)OO)OO2)C/C=C\CCCC(O)=O
Compound: prostaglandin H3
SMILES: [C@@H]1([C@@H]2C[C@H]([C@@H]1/C=C/[C@H](C/C=C\CC)O)OO2)C/C=C\CCCC(O)=O
Compound: N-acetylcadaverine(1+)
SMILES: N(CCCCC[NH3+])C(=O)C
Compound: N(alpha)-acetyl-L-methionyl-L-asparagine
SMILES: C(=O)([C@@H](NC(C)=O)CCSC)N[C@H](C(=O)O)CC(=O)N
Compound: S-octanoyl-L-cysteine
SMILES: OC([C@@H](N)CSC(=O)CCCCCCC)=O
Compound: N-palmitoyl-S-[2,3-bis(palmitoyloxy)propyl]-Cys-Ser-Lys-Lys-Lys-Lys
SMILES: C(CCCCCCCC)CCCCC(N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(=O)O)CCCCN)CCCCN)=O)CCCCN)=O)CCCCN)=O)CO)CSCC(OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)=O
Compound: 2-hydroxyhexacosanoyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C(CCCCCCCCCCCCCCCCCCCCCCCC)O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: 5-chloromuconolactone
SMILES: O1C(C=CC1C(C(O)=O)Cl)=O
Compound: 10,11-dihydro-12-oxoleukotriene B4
SMILES: C(C(CC/C=C/C=C\[C@H](CCCC(O)=O)O)=O)/C=C\CCCCC
Compound: (12R)-hydroxy-10,11-dihydroleukotriene E4
SMILES: C(/C=C\CCCCC)[C@H](C/C=C/C=C/[C@H]([C@@H](O)CCCC(=O)O)SC[C@H](N)C(=O)O)O
Compound: 1,5-diamino-1H-imidazole-4-carbonitrile
SMILES: N1(C(=C(N=C1)C#N)N)N
Compound: 5-amino-4-cyano-1H-imidazole-1-carboxamide
SMILES: N1(C(=C(N=C1)C#N)N)C(=O)N
Compound: 5-amino-1-anilinoimidazole-4-carbonitrile
SMILES: N1(C(=C(N=C1)C#N)N)NC=2C=CC=CC2
Compound: 5-amino-1-benzoylimidazole-4-carbonitrile
SMILES: N1(C(=C(N=C1)C#N)N)C(C=2C=CC=CC2)=O
Compound: (4E,7E,10E,13E,16E)-docosapentaenoylcarnitine
SMILES: O(C(CC([O-])=O)C[N+](C)(C)C)C(CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCC)=O
Compound: (4E,7E,10E,13E,16E,19E)-docosahexaenoylcarnitine
SMILES: C(\CC/C=C/C\C=C\CC\C=C\CC/C=C/CCC(=O)OC(CC([O-])=O)C[N+](C)(C)C)=C/CC
Compound: 23-acetoxysoladulcidine
SMILES: [C@]12(O[C@]3(C[C@]4([C@@]5(CC[C@]6(C[C@@H](O)CC[C@]6(C)[C@]5(CC[C@@]4(C)[C@]3([C@@H]1C)[H])[H])[H])[H])[H])[H])C(C[C@H](CN2)C)OC(=O)C
Compound: 1,2-ditetradecanoyl-3-(6-sulfoquinovopyranosyl)glycerol
SMILES: [C@H]1(O)C(OCC(OC(CCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCC)O[C@H](CS(O)(=O)=O)[C@H]([C@@H]1O)O
Compound: 3-(5-methylfurfuryl)pyrrole
SMILES: CC1=CC=C(CC=2C=CNC2)O1
Compound: 1-(2,3-dihydro-1H-pyrrolizin-5-yl)-2-propen-1-one
SMILES: C=CC(C1=CC=C2CCCN21)=O
Compound: 3,4-dihydro-4-[(5-methyl-2-furanyl)methylene]-2H-pyrrole
SMILES: CC1=CC=C(/C=C\2/CCN=C2)O1
Compound: titanium(III) oxide nanoparticle
SMILES: [Ti](=O)O[Ti]=O
Compound: 10,11-dihydro-20,20-dihydroxyleukotriene B4
SMILES: C([C@H](CC/C=C/C=C\[C@H](CCCC(O)=O)O)O)/C=C\CCCCC(O)O
Compound: 10,11-dihydro-20,20,20-trihydroxyleukotriene B4
SMILES: C([C@H](CC/C=C/C=C\[C@H](CCCC(O)=O)O)O)/C=C\CCCCC(O)(O)O