MonarchInit/C3PO huggingface dataset:
Compound: beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](OC[C@H]2OC(O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10NC(C)=O)[C@H]9O)[C@H](O)[C@H]8NC(C)=O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10NC(C)=O)[C@H]9O)[C@H](O)[C@H]8NC(C)=O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: SRS11-92
SMILES: CCOC(=O)C1=CC(NCC2=CC=CC=C2)=C(NC2CCCCC2)C=C1
Compound: SRS16-86
SMILES: CC(C)(C)OC(=O)C1=CC(\N=C/C2=CN=CN=C2)=C(NC23CC4CC(CC(C4)C2)C3)C=C1
Compound: liproxstatin-1
SMILES: ClC1=CC(CNC2=NC3=CC=CC=C3NC22CCNCC2)=CC=C1
Compound: PD-146176
SMILES: C1SC2=CC=CC=C2C2=C1C1=C(N2)C=CC=C1
Compound: XJB-5-131
SMILES: CC(C)C[C@H](NC(=O)OC(C)(C)C)\C=C\[C@H](CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=O)OCC1=CC=CC=C1)C(=O)NC1CC(C)(C)N([O])C(C)(C)C1
Compound: pyridoxal
SMILES: [H]C(=O)c1c(CO)cnc(C)c1O
Compound: Coixol
SMILES: O1C2=C(NC1=O)C=CC(OC)=C2
Compound: HMDBOA-glucoside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2OC3=C(N(OC)C2=O)C=CC(OC)=C3)CO
Compound: HDM2BOA-glucoside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2OC3=C(N(OC)C2=O)C=CC(OC)=C3OC)CO
Compound: narlaprevir
SMILES: [H][C@]12CN([C@H](C(=O)N[C@@H](CCCC)C(=O)C(=O)NC3CC3)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C
Compound: talaroconvolutin A
SMILES: [H][C@]12CC[C@H](C)C[C@]1(C)C=C(C)[C@@H]([C@@H]2C(=O)C1=C\C(NC1=O)=C\C1=CC=C(O)C=C1)C(\C)=C\C(C)CC
Compound: ferroptocide
SMILES: C[C@@H]1CC[C@@]23C[C@H](O)C(=O)[C@@]2(O)[C@]1(C)[C@@H](C[C@H]([C@@H]3C)C1=CCN2N(C1)C(=O)N(C2=O)C1=CC=CC=C1)OC(=O)CCl
Compound: beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-[alpha-L-Fuc-(1->6)]-beta-D-GlcNAc
SMILES: C[C@@H]1O[C@@H](OC[C@H]2OC(O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O[C@@H]%10O[C@H](CO)[C@@H](O[C@@H]%11O[C@H](CO)[C@H](O)[C@H](O[C@@H]%12O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%12NC(C)=O)[C@H]%11O)[C@H](O)[C@H]%10NC(C)=O)[C@H]9O)[C@H](O)[C@H]8NC(C)=O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O[C@@H]%10O[C@H](CO)[C@@H](O[C@@H]%11O[C@H](CO)[C@H](O)[C@H](O[C@@H]%12O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%12NC(C)=O)[C@H]%11O)[C@H](O)[C@H]%10NC(C)=O)[C@H]9O)[C@H](O)[C@H]8NC(C)=O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: RSL3
SMILES: [H][C@@]1(C2NC3=C(C=CC=C3)C2C[C@@H](N1C(=O)CCl)C(=O)OC)C1=CC=C(C=C1)C(=O)OC
Compound: N(6),N(6),N(6)-trimethyl-L-lysine
SMILES: OC(=O)[C@@H](N)CCCC[N+](C)(C)C
Compound: beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-[alpha-L-Fuc-(1->6)]-beta-D-GlcNAc
SMILES: C[C@@H]1O[C@@H](OC[C@H]2OC(O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O[C@@H]%10O[C@H](CO)[C@@H](O[C@@H]%11O[C@H](CO)[C@H](O)[C@H](O[C@@H]%12O[C@H](CO)[C@@H](O[C@@H]%13O[C@H](CO)[C@H](O)[C@H](O)[C@H]%13O)[C@H](O)[C@H]%12NC(C)=O)[C@H]%11O)[C@H](O)[C@H]%10NC(C)=O)[C@H]9O)[C@H](O)[C@H]8NC(C)=O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O[C@@H]%10O[C@H](CO)[C@@H](O[C@@H]%11O[C@H](CO)[C@H](O)[C@H](O[C@@H]%12O[C@H](CO)[C@@H](O[C@@H]%13O[C@H](CO)[C@H](O)[C@H](O)[C@H]%13O)[C@H](O)[C@H]%12NC(C)=O)[C@H]%11O)[C@H](O)[C@H]%10NC(C)=O)[C@H]9O)[C@H](O)[C@H]8NC(C)=O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-alpha-D-Manp-(1->6)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](OC[C@H]2OC(O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7NC(C)=O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: (6Z)-nerolidol
SMILES: CC(C)=CCC\C(C)=C/CCC(C)(O)C=C
Compound: N(1)-acetylspermine
SMILES: CC(=O)NCCCNCCCCNCCCN
Compound: (6R,7S)-himachala-9,11-diene
SMILES: [H][C@@]12CC=C(C)C=C1C(C)(C)CCC[C@H]2C
Compound: (1S,6S,7R)-sesquipiperitol
SMILES: [H][C@]1(CCC(C)=C[C@H]1O)[C@H](C)CCC=C(C)C
Compound: Ganoderic acid I
SMILES: O[C@@H]1C=2[C@]3([C@@]([C@](CC3=O)(C(O)(CC(=O)CC(C)C(O)=O)C)[H])(CC(=O)C2[C@@]4([C@](C([C@@H](O)CC4)(C)C)(C1)[H])C)C)C
Compound: 2-Linoleoyl glycerol
SMILES: O(C(=O)CCCCCCCC=CCC=CCCCCC)C(CO)CO
Compound: 17-hydroxy-linolenic acid
SMILES: OC(CCC/C=C\C/C=C\C/C=C\CCCCC(O)=O)C
Compound: 3,4,5-trihydroxy-6-[(2-{9-[(3-methylbut-2-enoyl)oxy]-2-oxo-2H,8H,9H-furo[2,3-h]chromen-8-yl}propan-2-yl)oxy]oxane-2-carboxylic acid
SMILES: O(C(C1OC2=C(C1OC(=O)C=C(C)C)C=3OC(=O)C=CC3C=C2)(C)C)C4OC(C(O)C(O)C4O)C(O)=O
Compound: 16-Oxolycoclavanol
SMILES: O[C@H]1[C@@](C2[C@@](C3[C@@](CC2)(CC=4[C@@]([C@@]5([C@](C([C@H](O)CC5)(C)C)(C(=O)C4)[H])C)(CC3)[H])C)(CC1)C)(CO)C
Compound: 6-[2-(benzoyloxy)-5-(prop-2-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC=2C=C(C=CC2OC(=O)C3=CC=CC=C3)CC=C)C(O)=O
Compound: 3,4,5-trihydroxy-6-(2-{[2-methoxy-4-(prop-2-en-1-yl)phenoxy]carbonyl}phenoxy)oxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC=2C(=CC=CC2)C(OC3=C(OC)C=C(C=C3)CC=C)=O)C(O)=O
Compound: 7,8-dihydroxycoumarin
SMILES: C12=C(C=CC(=C1O)O)C=CC(O2)=O
Compound: LysoPE(15:0/0:0)
SMILES: P(OC[C@H](O)COC(=O)CCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: 5,7-dihydroxy-2-[7-hydroxy-2-(hydroxymethyl)-2-(4-methylpent-3-en-1-yl)-2H-chromen-6-yl]-3,4-dihydro-2H-1-benzopyran-4-one
SMILES: O1C(CCC=C(C)C)(C=CC=2C1=CC(O)=C(C3OC=4C(C(=O)C3)=C(O)C=C(O)C4)C2)CO
Compound: Cyclopentanetridecanoic acid
SMILES: OC(=O)CCCCCCCCCCCCC1CCCC1
Compound: 1beta,3alpha,7alpha-Trihydroxy-5beta-cholan-24-oic Acid
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@](C1)(C[C@H](O)C[C@H]4O)[H])C)[H])C)[H])[H]
Compound: (-)-Dilophol
SMILES: O[C@@H]1[C@]([C@H](CCC=C(C)C)C)(CCC(=CCCC(=C1)C)C)[H]
Compound: Eupalitin 5-rhamnoside
SMILES: O1C([C@H](O)[C@H](O)C(O)[C@@H]1OC2=C3C(OC(=C(O)C3=O)C4=CC=C(O)C=C4)=CC(OC)=C2OC)C
Compound: N-(1-Deoxy-1-fructosyl)isoleucine
SMILES: O1C(O)([C@@H](O)[C@H](O)[C@H]1CO)CN[C@@H](C(CC)C)C(O)=O
Compound: Afzelechin 7-apioside
SMILES: O1C(OC=2C=C3OC(C(O)CC3=C(O)C2)C4=CC=C(O)C=C4)C(O)C(O)(C1)CO
Compound: Soyasaponin V
SMILES: O(C1C(C2C(C3C(C4(C(C5C(CC4)(C(O)CC(C5)(C)C)C)=CC3)C)(CC2)C)(CC1)C)(CO)C)C6OC(C(O)C(O)C6OC7OC(C(O)C(O)C7OC8OC(C(O)C(O)C8O)CO)CO)C(O)=O
Compound: 3alpha,11-Dihydroxy-12-oxo-5beta-chol-9(11)-en-24-oic Acid
SMILES: OC1=C2[C@]([C@]3([C@@]([C@](CC3)([C@@H](CCC(O)=O)C)[H])(C1=O)C)[H])(CC[C@]4([C@@]2(CC[C@@H](O)C4)C)[H])[H]
Compound: 13-hydroxydocosanoic acid
SMILES: CCCCCCCCCC(O)CCCCCCCCCCCC(O)=O
Compound: 6,9,12,15,18,21-Tetracosahexaenoic acid
SMILES: OC(=O)CCCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC
Compound: Glyyunnansapogenin B
SMILES: O[C@@H]1[C@@](C2[C@@]([C@@]3([C@]([C@]4(C([C@@]5([C@@](CC4)(C[C@@H](O)[C@@](C5)(C)C(O)=O)C)[H])=CC3)C)(CC2)C)[H])(CC1)C)(CO)C
Compound: 6-{4-[3-(4,5-dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)-3-oxopropyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(CC(O)C=2C1=CC(OC)=C(C2O)C(=O)CCC3=CC=C(OC4OC(C(O)C(O)C4O)C(O)=O)C=C3)(C)C
Compound: 17-octadecen-9-ynoic acid
SMILES: OC(=O)CCCCCCCC#CCCCCCCC=C
Compound: Formononetin 7-O-(6''-acetylglcoside)
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=CC=3OC=C(C(=O)C3C=C2)C4=CC=C(OC)C=C4)COC(=O)C
Compound: alpha-Bisabolol oxide C
SMILES: O1C2(C(O)CC(C1(CCC=C(C)C)C)CC2)C
Compound: 9S-hydroxy-10S,11S-epoxy-12Z,15Z-octadecadienoic acid
SMILES: O1[C@H]([C@@H]1/C=C\C/C=C\CC)[C@@H](O)CCCCCCCC(O)=O
Compound: 6-({10-butanoyl-3-hydroxy-2,2-dimethyl-8-oxo-6-propyl-2H,3H,4H,8H-pyrano[3,2-g]chromen-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(C(O)CC2=C1C(=C3OC(=O)C=C(C3=C2OC4OC(C(O)C(O)C4O)C(O)=O)CCC)C(=O)CCC)(C)C
Compound: Trametenolic acid B
SMILES: O[C@@H]1C([C@]2([C@@](C3=C([C@]4([C@@]([C@](CC4)([C@@H](CCC=C(C)C)C(O)=O)[H])(CC3)C)C)CC2)(CC1)C)[H])(C)C
Compound: Isovitexin 7-O-beta-[6'''-O-(E)-p-feruloyl]glucoside
SMILES: O1[C@](C(O)[C@@H](O)[C@H](O)C1CO)(C2=C(O[C@@H]3OC([C@@H](O)[C@H](O)C3O)COC(=O)/C=C/C4=CC(OC)=C(O)C=C4)C=C5OC(=CC(=O)C5=C2O)C6=CC=C(O)C=C6)[H]
Compound: Rutagravine
SMILES: O1C2C(OC3=C2C=4N(C=5C(C(=O)C4C(O)=C3)=CC=CC5)C)C(O)(C1)C
Compound: Tanacetin
SMILES: O1[C@@]2([C@]3(O)[C@@](CC[C@]2(C(C1=O)=C)[H])([C@H](O)CCC3=C)C)[H]
Compound: 7alpha-Hydroxy-3,12-dioxo-5beta-cholan-24-oic Acid
SMILES: O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(O)=O)C)[H])(C(=O)C[C@@]2([C@@]4([C@](C1)(CC(=O)CC4)[H])C)[H])C)[H])[H]
Compound: Panaquinquecol 2
SMILES: O1C(C1C(O)C#CC#CC(O)C=C)CCCCCCC
Compound: beta-Elemolic acid
SMILES: OC1C(C2C(C3=C(C4(C(C(CC4)C(CCC=C(C)C)C(O)=O)(CC3)C)C)CC2)(CC1)C)(C)C
Compound: 4'-Methylliquiritigenin 7-rhamnoside
SMILES: O1C(C(O)C(O)C(O)C1OC2=CC=3OC(CC(=O)C3C=C2)C4=CC=C(OC)C=C4)C
Compound: Spirotaccagenin
SMILES: O1C2C(C3(C(C4C(CC3)C5(C(=CC4)CC(O)CC5)C)C2)C)C(C16OCC(O)(CC6)CO)C
Compound: Isanolic acid
SMILES: OC(CCCCCCC(O)=O)C#CC#CCCCCC=C
Compound: Deacetylnomilin
SMILES: O1[C@@]23[C@]4([C@@]([C@@]5([C@@](CC4=O)(C(OC(=O)CC5O)(C)C)[H])C)(CC[C@]2([C@@H](OC(=O)[C@@]13[H])C=6C=COC6)C)[H])C
Compound: Soyasaponin IV
SMILES: O([C@@H]1[C@@]([C@]2([C@@]([C@@]3([C@]([C@]4(C([C@]5([C@@](CC4)([C@H](O)CC(C5)(C)C)C)[H])=CC3)C)(CC2)C)[H])(CC1)C)[H])(CO)C)[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)C(O)=O
Compound: 2-N,6-O-disulfo-D-glucosamine
SMILES: [H]C(=O)[C@H](NS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H](O)COS(O)(=O)=O
Compound: Naringenin 4'-O-glucoside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=C(C3OC=4C(C(=O)C3)=C(O)C=C(O)C4)C=C2)CO
Compound: 1alpha-Hydroxy-25,26,27-trinorvitamin D3 24-carboxylic acid
SMILES: OC(=O)CC[C@H]([C@@]1([C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)[H])C)[H])C
Compound: N-lactoyl-Leucine
SMILES: OC(=O)[C@@H](NC(=O)[C@@H](O)C)CC(C)C
Compound: 1alpha-Hydroxy-3-oxo-5beta-cholan-24-oic Acid
SMILES: O[C@@H]1[C@@]2([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCC(O)=O)C)[H])(CC3)C)[H])(CC[C@@]2(CC(=O)C1)[H])[H])[H])C
Compound: 3beta-Hydroxy-5alpha,6alpha-epoxy-9-oxo-9,10-seco-5-cholest-7-en-11-al
SMILES: O1[C@@]23[C@](CC[C@H](O)C2)(C(=O)C([C@H]4[C@@](C(CC4)[C@@H](CCCC(C)C)C)(CC=O)C)=C[C@]13[H])C
Compound: 3beta-Hydroxy-7,12-dioxo-5beta-cholan-24-oic Acid
SMILES: O=C1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3=O)(C[C@@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C
Compound: Isovitexin 2''-O-(6'''-feruloyl)glucoside
SMILES: O(C1[C@@H](O)[C@H](O)C(O[C@]1(C2=C(O)C3=C(OC(=CC3=O)C4=CC=C(O)C=C4)C=C2O)[H])CO)[C@@H]5OC([C@@H](O)[C@H](O)C5O)COC(=O)/C=C/C6=CC(OC)=C(O)C=C6
Compound: (Z)-Resveratrol 3-(3''-sulfoglucoside)
SMILES: S(OC1C(O)C(OC(OC2=CC(=CC(O)=C2)/C=C\C3=CC=C(O)C=C3)C1O)CO)(O)(=O)=O
Compound: 2,2'-(3-methylcyclohexane-1,1-diyl)diacetic acid
SMILES: OC(=O)CC1(CC(CCC1)C)CC(O)=O
Compound: 3beta,6beta-Dihydroxychol-4-en-24-oic Acid
SMILES: O[C@@H]1C[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(O)=O)C)[H])(CC[C@@]2([C@@]4(C1=C[C@@H](O)CC4)C)[H])C)[H])[H]
Compound: Stoloniferone B
SMILES: O1[C@@]23[C@]([C@@]4([C@]([C@]5([C@](C[C@H]4O)([C@](CC5)([C@H](C)/C=C/[C@@H](C(C)C)C)[H])C)[H])(C[C@@]12[H])[H])[H])(C)C(=O)C=CC3
Compound: 3-keto Petromyzonol
SMILES: OC1[C@]2(C([C@]3(C([C@@]4(C(CC3O)CC(=O)CC4)C)C1)[H])CCC2C(CCCO)C)C
Compound: 4-O-beta-D-Glucopyranuronosyl-L-fucose
SMILES: O(C1C(O)C(O)C(OC1C)O)C2OC(C(O)C(O)C2O)C(O)=O
Compound: ent-9-B1-PhytoP
SMILES: O[C@H](CCCCCCCC(O)=O)/C=C/C1=C(CCC1=O)CC
Compound: 3beta,12alpha-Dihydroxy-5beta-cholestan-26-oic acid
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(C[C@@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCCC(C)C(O)=O)C)[H])[H])C
Compound: 7,10-hexadecadiynoic acid
SMILES: OC(=O)CCCCCC#CCC#CCCCCC
Compound: 4-Hydroxyproline galactoside
SMILES: O(C1OC(C(O)C(O)C1O)CO)C2CC(NC2)C(O)=O
Compound: 3beta-Hydroxy-12-oxo-5beta-cholan-24-oic Acid
SMILES: O=C1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(C[C@@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C
Compound: 3alpha,7alpha,12alpha-Trihydroxy-5beta-23E-cholestan-26-oic acid
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](C/C=C/CC(O)=O)C)[H])[H])C
Compound: Diferuloylputrescine
SMILES: O=C(NCCCCNC(=O)/C=C/C1=CC(OC)=C(O)C=C1)/C=C/C2=CC(OC)=C(O)C=C2
Compound: N-(3,4-dichlorophenyl)malonamate
SMILES: [O-]C(=O)CC(=O)Nc1ccc(Cl)c(Cl)c1
Compound: 15-HETE-Gly
SMILES: O[C@@H](CCCCC)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)NCC(O)=O
Compound: (20S)-1alpha,20,25-trihydroxy-24-norvitamin D3/(20S)-1alpha,20,25-trihydroxy-24-norcholecalciferol
SMILES: O[C@]([C@@]1([C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)[H])C)[H])(CCC(O)(C)C)C
Compound: a-L-Fucopyranosyl-(1->2)-b-D-galactopyranosyl-(1->2)-D-xylose
SMILES: O(C1C(O)C(O)C(OC1OC2C(O)C(O)COC2O)CO)C3OC(C(O)C(O)C3O)C
Compound: Methyl 3-(4-methoxyphenyl)-2-oxopropanoate
SMILES: O(C1=CC=C(CC(=O)C(OC)=O)C=C1)C
Compound: Isolimonic acid 16->17-lactone
SMILES: O1C23C4(C(C5(C(CC4=O)C(OC5)(C)C)C(O)CC(O)=O)CCC2(C(OC(=O)C13)C=6C=COC6)C)C
Compound: (22E)-1alpha,3beta-Dihydroxychola-5,16,22-trien-24-oic Acid
SMILES: O[C@@H]1[C@@]2([C@@]3([C@]([C@]4([C@](CC3)(C(=CC4)[C@H](C)/C=C/C(O)=O)C)[H])(CC=C2C[C@@H](O)C1)[H])[H])C
Compound: delta14-10-PhytoF
SMILES: O1C(CC(O)C1/C=C/C(O)CC)C(O)CCCCCCCC(O)=O
Compound: 3beta-Hydroxy-6-oxo-5beta-cholan-24-oic Acid
SMILES: O=C1[C@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCC(O)=O)C)[H])(CC3)C)[H])(C1)[H])[H])(CC[C@H](O)C2)C)[H]
Compound: 3alpha-3-Hydroxytirucalla-7,24-dien-21-oic acid
SMILES: OC1C(C2C(C3C(C4(C(C(CC4)C(CCC=C(C)C)C(O)=O)(CC3)C)C)=CC2)(CC1)C)(C)C
Compound: 12-oxo-5E,8E,10Z-heptadecatrienoic acid
SMILES: O=C(CCCCC)/C=C\C=C\C\C=C\CCCC(O)=O
Compound: 5'-deoxyadenosine
SMILES: C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Compound: N,N-dimethyl-L-Valine
SMILES: OC(=O)[C@@H](N(C)C)C(C)C
Compound: 16-Oxoandrostenediol
SMILES: O[C@@H]1[C@@]2([C@]([C@]3([C@@]([C@@]4(C(=CC3)C[C@@H](O)CC4)C)(CC2)[H])[H])(CC1=O)[H])C
Compound: 9-B1-PhytoP
SMILES: O[C@@H](CCCCCCCC(O)=O)/C=C/C1=C(CCC1=O)CC
Compound: TrHA
SMILES: OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: 11b,21-Dihydroxy-5b-pregnane-3,20-dione
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@](C1)(C(CC3)C(=O)CO)C)[H])(CC[C@]4([C@@]2(CCC(=O)C4)C)[H])[H])[H]
Compound: 9-oxo-9,11-seco-campest-5-en-3beta,11-diol
SMILES: O=C1[C@]([C@]2([C@@]([C@](CC2)([C@@H](CC[C@H](C(C)C)C)C)[H])(CCO)C)[H])(CC=C3[C@@]1(CC[C@H](O)C3)C)[H]
Compound: 4E,6E,10Z-Hexadecatrien-1-ol
SMILES: OCCC/C=C/C=C/CC/C=C\CCCCC
Compound: Hydroxyprolyl-Lysine
SMILES: OC1CC(NC1)C(=O)NC(CCCCN)C(O)=O
Compound: Kudzusaponin SA1
SMILES: O(C1C(C2C(C3C(C4(C(C5C(CC4)(C(O)C(O)C(C5)(C)C)C)=CC3)C)(CC2)C)(CC1)C)(CO)C)C6OC(C(O)C(O)C6OC7OC(C(O)C(O)C7O)CO)C(O)=O
Compound: 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholest-23-en-26-oic acid
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](C/C=C/C(C)C(O)=O)C)[H])[H])C
Compound: Tetradecan-7,9-diynoic acid
SMILES: OC(=O)CCCCCC#CC#CCCCC
Compound: 7(S),17(S)-dihydroxy-8(E),10(Z),13(Z),15(E),19(Z)-Docosapentaenoic Acid
SMILES: OC(CCCCCC(O)=O)/C=C/C=C\C/C=C\C=C\C(O)C/C=C\CC
Compound: Sequiterpene Lactone 326
SMILES: OC12C(CC3C(OC(=O)C3=C)CC1C)(C(=O)CC2)C
Compound: 2,5-Dimethylbenzaldehyde
SMILES: O=CC1=C(C=CC(=C1)C)C
Compound: Leontogenin
SMILES: O1C2C(C3(C(C4C(C5(C(O)(C4C=O)CC(O)CC5)C)CC3)C2)C)C(C16OCC(CC6)C)C
Compound: 3alpha,12alpha-Dihydroxy-5beta-cholestan-26-oic acid
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCCC(C)C(O)=O)C)[H])[H])C
Compound: 20,24-Epoxy-25,26-dihydroxydammaran-3-one
SMILES: O1C(C2C3C(C4(C(C5(C(CC4)C(C(=O)CC5)(C)C)C)CC3)C)(CC2)C)(CCC1C(O)(CO)C)C
Compound: 2',2'-Dimethyl(pyrano-5',6':3:4)-1,5-dihydroxy-6-methoxy-10-methylacridone
SMILES: O1C(C=CC=2C=3N(C4=C(C(=O)C3C(O)=CC12)C=CC(OC)=C4O)C)(C)C
Compound: Carbacyclin
SMILES: O[C@H]1[C@@H]([C@@]2([C@](C1)(C\C(\C2)=C\CCCC(O)=O)[H])[H])/C=C/[C@@H](O)CCCCC
Compound: Annosquamosin B
SMILES: O[C@@]1([C@]2(C[C@]3([C@]([C@]4([C@](CC3)([C@](O)(CCC4)C)[H])C)(CC2)[H])C1)[H])CO
Compound: 5,6,7,8-tetrahydromethanopterin
SMILES: [H][C@]1(Nc2c(N[C@H]1C)nc(N)[nH]c2=O)[C@@H](C)Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(O)(=O)O[C@@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@H]2O)cc1
Compound: (+/-)16-HDoHE
SMILES: OC(CCCCCC)CC/C=C/C=C/C=C/C=C/C=C/C=C/C(O)=O
Compound: (Z)-3-(henicos-14-en-1-yl)phenol
SMILES: OC=1C=C(CCCCCCCCCCCCC/C=C\CCCCCC)C=CC1
Compound: 3alpha,12alpha-Dihydroxy-5beta-chola-7,14-dien-24-oic Acid
SMILES: O[C@@H]1[C@@]2([C@](CC=C2C=3[C@@]([C@@]4([C@](CC3)(C[C@H](O)CC4)[H])C)(C1)[H])([C@@H](CCC(O)=O)C)[H])C
Compound: (3beta,5alpha,6beta,7alpha,22E,24R)-Ergosta-8,22-diene-3,5,6,7-tetrol
SMILES: OC12C(C3=C(C4C(C(CC4)C(C)/C=C/C(C(C)C)C)(CC3)C)C(O)C1O)(CCC(O)C2)C
Compound: 5,9-Epidioxy-3-hydroxyergost-7-en-6-one
SMILES: O1OC23C(C14C(C5C(C(CC5)C(CCC(C(C)C)C)C)(CC4)C)=CC2=O)(CCC(O)C3)C
Compound: Calystegine A7
SMILES: O[C@]12N[C@](CC1)([C@@H](O)C[C@@H]2O)[H]
Compound: 3alpha,12alpha-Dihydroxy-5beta-chola-7,9(11)-dien-24-oic Acid
SMILES: O[C@@H]1[C@]2([C@@](CC[C@@]2([C@@H](CCC(O)=O)C)[H])(C=3C([C@@]4([C@](CC3)(C[C@H](O)CC4)[H])C)=C1)[H])C
Compound: Camelliagenin C
SMILES: OC1C2(C(C=3C(C4(C(C5(C(CC4)C(C(O)CC5)(CO)C)C)CC3)C)(C1)C)CC(CC2O)(C)C)CO
Compound: Desglucocoroloside
SMILES: OC12C3C(C4(C(CC3)CC(OC5OC(C(O)C(O)C5)C)CC4)C)CCC1(C(CC2)C=6COC(=O)C6)C
Compound: 3b,15b,17a-Trihydroxy-pregnenone
SMILES: O[C@]1([C@@]2([C@]([C@]3([C@@]([C@@]4(C(=CC3)C[C@@H](O)CC4)C)(CC2)[H])[H])([C@H](O)C1)[H])C)C(=O)C
Compound: chloric acid
SMILES: [H]OCl(=O)=O
Compound: Methyl 8-hydroxy-11E,17-Octadecadien-9-ynoate
SMILES: OC(CCCCCCC(OC)=O)C#C\C=C\CCCCC=C
Compound: 1,1',2-trioleoyl-2'-palmitoyl-cardiolipin(2-)
SMILES: [C@H](OC(CCCCCCC/C=C\CCCCCCCC)=O)(COP(OCC(COP(OC[C@H](OC(=O)CCCCCCCCCCCCCCC)COC(CCCCCCC/C=C\CCCCCCCC)=O)([O-])=O)O)([O-])=O)COC(CCCCCCC/C=C\CCCCCCCC)=O
Compound: 1,1',2-trioleoyl-2'-palmitoleoyl-cardiolipin(2-)
SMILES: [C@H](OC(CCCCCCC/C=C\CCCCCCCC)=O)(COP(OCC(COP(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCC)COC(CCCCCCC/C=C\CCCCCCCC)=O)([O-])=O)O)([O-])=O)COC(CCCCCCC/C=C\CCCCCCCC)=O
Compound: 1,1',2-trioleoyl-2'-linoleoyl-cardiolipin(2-)
SMILES: [C@H](OC(CCCCCCC/C=C\CCCCCCCC)=O)(COP(OCC(COP(OC[C@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(CCCCCCC/C=C\CCCCCCCC)=O)([O-])=O)O)([O-])=O)COC(CCCCCCC/C=C\CCCCCCCC)=O
Compound: 25-Hydroxytachysterol 3
SMILES: OC(CCC[C@H]([C@@]1([C@@]2([C@@](CC1)(C(=CCC2)/C=C/C=3C[C@@H](O)CCC3C)[H])C)[H])C)(C)C
Compound: 2-({2-[Dimethyl(2-phosphanylethyl)ammonio]ethyl}dimethylammonio)ethyl phosphinite
SMILES: PCC[N+](CC[N+](CCOP)(C)C)(C)C
Compound: 1alpha,25-dihydroxy-3alpha-methyl-3-deoxyvitamin D3 /1alpha,25-dihydroxy-3alpha-methyl-3-deoxycholecalciferol
SMILES: OC(CCC[C@H]([C@@]1([C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C\3/C[C@@H](C[C@H](O)C3=C)C)[H])C)[H])C)(C)C
Compound: Sulfo-glcnac
SMILES: S(O)(=O)(=O)C1(O[C@@H]([C@@H](O)[C@H](O)[C@H]1NC(=O)C)CO)O
Compound: trans-pinosylvin
SMILES: Oc1cc(O)cc(c1)\C=C\c1ccccc1
Compound: 3-(2-Methylpropanoyloxy)-8-(2-methylbutanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene
SMILES: O1C(C1)(COC(=O)C(CC)C)C2=C(OC(=O)C(C)C)C=C(C=C2)C
Compound: Tetracosatrienoic acid
SMILES: OC(=O)C=CC=CC=CCCCCCCCCCCCCCCCCC
Compound: (2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-ol
SMILES: O1C(CC(O)CC1C=2C=C(OC)C(O)=C(O)C2)CCC3=CC(OC)=C(O)C=C3
Compound: (2S,4R,6S)-2-[2-(4-Hydroxy-3-methoxyphenyl)ethyl]tetrahydro-6-(4-hydroxy-3,5-dimethoxyphenyl)-2H-pyran-4-ol
SMILES: O1C(CC(O)CC1C2=CC(OC)=C(O)C(OC)=C2)CCC3=CC(OC)=C(O)C=C3
Compound: Nonacosa-trienoic acid
SMILES: OC(=O)\C=C\C=C\C=C\CCCCCCCCCCCCCCCCCCCCCC
Compound: (3beta,5alpha,9alpha,14alpha,22E,24R)-3,5,9,14-Tetrahydroxyergosta-7,22-dien-6-one
SMILES: OC12C(C(CC1)C(C)/C=C/C(C(C)C)C)(CCC3(O)C4(C(O)(CC(O)CC4)C(=O)C=C23)C)C
Compound: 7,11-Bisdeacetylvaltrate 7-(3-methylpentanoate) 11-(3-hydroxy-3-methylbutanoate)
SMILES: O1C2(C3C(=CC2OC(=O)CC(CC)C)C(=COC3OC(=O)CC(C)C)COC(=O)CC(O)(C)C)C1
Compound: DG(15:0/18:0/0:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCCCCCCCCC)CO
Compound: DG(15:0/20:3(5Z,8Z,11Z)/0:0)
SMILES: O(C(=O)CCCCCCCCCCCCCC)C[C@@H](OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)CO
Compound: TAG(18:3n3/14:0/22:6n3)
SMILES: O(C(=O)CCCCCCCCCCCCC)[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: Araliasaponin II (Aralia elata)
SMILES: O(C1C(C2C(C3C(C4(C(C5C(C(O)C4)(CCC(C5)(C)C)C(OC6OC(C(O)C(O)C6O)CO)=O)=CC3)C)(CC2)C)(CC1)C)(CO)C)C7OCC(O)C(OC8OC(C(O)C(O)C8O)CO)C7O
Compound: 2-Pentanethiol
SMILES: SC(CCC)C
Compound: 2-(2-Furanyl)pyrrolidine
SMILES: O1C(C2NCCC2)=CC=C1
Compound: xi-2,3-Octadiene-5,7-diyn-1-ol
SMILES: OCC=C=CC#CC#C
Compound: Methyl 3-hydroxyhexanoate
SMILES: OC(CCC)CC(OC)=O
Compound: Glycerol 1,2-diacetate
SMILES: O(C(COC(=O)C)CO)C(=O)C
Compound: 2-Hydroxy-3-(2-hydroxyphenyl)propanoic acid
SMILES: OC(CC=1C(O)=CC=CC1)C(O)=O
Compound: threo-1-(4-Hydroxyphenyl)-1,2,3-propanetriol
SMILES: OC(C(O)CO)C1=CC=C(O)C=C1
Compound: Pyrrolidino-[1,2E]-4H-2,4-dimethyl-1,3,5-dithiazine
SMILES: S1[C@]2(N(CCC2)[C@@H](S[C@@H]1C)C)[H]
Compound: 3-hydroxy-3-methylglutarate(2-)
SMILES: CC(O)(CC([O-])=O)CC([O-])=O
Compound: N-Acetylmannosamine-6P
SMILES: P(OC[C@H]1O[C@@H](O)[C@@H](NC(=O)C)[C@@H](O)[C@@H]1O)(O)(O)=O
Compound: Methyl (2R*,3S*)-2,3-dihydro-3-hydroxy-2-isopropenyl-5-benzofurancarboxylate
SMILES: O1C(C(O)C2=C1C=CC(=C2)C(OC)=O)C(C)=C
Compound: Fluoxetine glucuronide
SMILES: FC(F)(F)C1=CC=C(OC(CCN([C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C)C3=CC=CC=C3)C=C1
Compound: 1,4-Nonanediol diacetate
SMILES: O(C(CCCCC)CCCOC(=O)C)C(=O)C
Compound: 5-Butyl-1,4-dioxan-2-one
SMILES: O1C(CCCC)COC(=O)C1
Compound: 6-Butyl-1,4-dioxan-2-one
SMILES: O1C(CCCC)COCC1=O
Compound: Pandamarilactone 1
SMILES: O1C2(N(CCCC2)CCC/C=C/3\OC(=O)C(=C3)C)C=C(C1=O)C
Compound: Hydroxypelenolide
SMILES: O1C2C(C(C1=O)C)CCC(=CCC(O)C(C2)C)C
Compound: Ribaline
SMILES: O1C(C(O)(C)C)CC2=C1N(C3=C(C2=O)C=C(O)C=C3)C
Compound: Sphaerosin
SMILES: O1CC(CC2=C1C=C(O)C=C2)C3=C(OC)C(OC)=C(O)C=C3
Compound: 16-alpha-hydroxyandrosterone
SMILES: O[C@@H]1C[C@]2([C@]3([C@@]([C@@]4(C(CC3)C[C@H](O)CC4)C)(CC[C@@]2(C1=O)C)[H])[H])[H]
Compound: 16alpha-hydroxyprednisolone
SMILES: [H][C@@]12C[C@@H](O)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
Compound: Dulciol E
SMILES: O1C(C(C=2C1=C3C(OC4=C(C3=O)C=CC=C4O)=C(O)C2)(C)C)C
Compound: Angelicolide
SMILES: O1C2(C3(OC(=O)C4=C3CCC=C4)C(C2CCC)CCC)C5=C(C1=O)C=CCC5
Compound: Annoglabasin E
SMILES: OCC1(C2C(C3C4(CC(C(C4)C(O)=O)CC3)CC2)(CCC1)C)C
Compound: a-Methyldopa mono-O-sulfate
SMILES: S(OC=1C=C(C[C@@](N)(C)C(O)=O)C=CC1O)(O)(=O)=O
Compound: 4-methyl-5-cholesta-8-en-3-one
SMILES: O=C1[C@H](C2[C@@](C3=C(C4[C@@](C(CC4)C(CCCC(C)C)C)(CC3)C)CC2)(CC1)C)C
Compound: 3',4'-Methylenedioxy-5,7-dimethylepicatechin
SMILES: O1C(C(O)CC2=C1C=C(OC)C=C2OC)C3=CC=4OCOC4C=C3
Compound: 3-(2-Methylpropanoyloxy)-8-(3-methylbutanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene
SMILES: O1C(C1)(COC(=O)CC(C)C)C2=C(OC(=O)C(C)C)C=C(C=C2)C
Compound: 2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone
SMILES: O1CC(C2=C(O)C(=C(O)C=C2)CC=C(C)C)C(=O)C=3C1=C(CC=C(C)C)C(O)=CC3O
Compound: phytol
SMILES: CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CO
Compound: O-Desmethyl-tramado glucuronide
SMILES: OC1(C(CCCC1)CN(C)C)C2=CC(OC3OC(C(O)C(O)C3O)C(O)=O)=CC=C2
Compound: 1-Methoxyphaseollin
SMILES: O1C2C(C3=C1C4=C(OC(C=C4)(C)C)C=C3)COC5=C2C=CC(O)=C5OC
Compound: 2-Nonylheneicosanal
SMILES: O=CC(CCCCCCCCCCCCCCCCCCC)CCCCCCCCC
Compound: (7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan
SMILES: O(C(C(O)C1=CC(OC)=C(O)C=C1)CO)C2=C(O)C=C(CCCO)C=C2
Compound: alpha-L-Rhamnopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->3)-L-fucose
SMILES: O(C1C(O)C(OC(C1O)CO)OC2C(O)C(OC(O)C2O)C)C3OC(C(O)C(O)C3O)C
Compound: beta-D-Fructofuranosyl alpha-D-glucopyranosyl-(1->4)-D-glucopyranoside
SMILES: O(C1(OC(C(O)C1O)CO)CO)C2OC(C(OC3OC(C(O)C(O)C3O)CO)C(O)C2O)CO
Compound: beta-D-Galactopyranosyl-(1->2)-[beta-D-galactopyranosyl-(1->4)]-D-galactose
SMILES: O(C1C(O)C(OC2OC(C(O)C(O)C2O)CO)C(OC1CO)O)C3OC(C(O)C(O)C3O)CO
Compound: beta-D-Galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-D-galactose
SMILES: O1C(C(OC2OC(C(O)C(O)C2O)CO)C(O)C(O)C1OC3C(O)C(O)C(OC3CO)O)CO
Compound: beta-D-Galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->6)-D-galactose
SMILES: O(C1C(O)C(OC(OCC2OC(O)C(O)C(O)C2O)C1O)CO)C3OC(C(O)C(O)C3O)CO
Compound: alpha-D-Glucopyranosyl-(1->6)-alpha-D-glucopyranosyl-(1->2)-D-glucose
SMILES: O1C(C(O)C(O)C(O)C1OC2C(O)C(O)C(OC2O)CO)COC3OC(C(O)C(O)C3O)CO
Compound: N(6)-[(indol-3-yl)acetyl]-L-lysine
SMILES: N[C@@H](CCCCNC(=O)Cc1c[nH]c2ccccc12)C(O)=O
Compound: (S)-Multifidol 2-[apiosyl-(1->6)-glucoside]
SMILES: O1C(C(O)C(O)C(O)C1OC=2C(C(=O)C(CC)C)=C(O)C=C(O)C2)COC3OCC(O)(C3O)CO
Compound: 4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside]
SMILES: OC1(C(CCC=C1C)(C)C)CCC(OC2OC(C(O)C(O)C2O)COC3OCC(O)(C3O)CO)C
Compound: Glicoisoflavanone
SMILES: O1C[C@@](C2=C(OC)C(=C(OC)C=C2O)CC=C(C)C)(C(=O)C3=C1C=C(O)C=C3)[H]
Compound: 12-Dehydroporson
SMILES: O(C1=C2C=C(CCCCC(=O)C(=O)CC3=CC2=C(OC)C=C3)C(O)=C1OC)C
Compound: (7'R*,8'S*)-Methyl 4,7'-epoxy-3,8'-bilign-7-ene-4',9'-dihydroxy-3',5-dimethoxy-9-oate
SMILES: O1C(C(C2=C1C(OC)=CC(=C2)/C=C\C(OC)=O)CO)C3=CC(OC)=C(O)C=C3
Compound: Dimethyl (1R*,2S*,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate
SMILES: O(C(=O)C1C(C=2C(C1C3=CC(O)=C(O)C=C3)=CC(O)=C(O)C2)CC(OC)=O)C
Compound: beta-D-Xylopyranosyl-(1->5)-alpha-L-arabinofuranosyl-(1->5)-L-arabinose
SMILES: O1C(C(O)C(O)C1OCC2OC(O)C(O)C2O)COC3OCC(O)C(O)C3O
Compound: beta-D-Xylopyranosyl-(1->3)-alpha-L-arabinofuranosyl-(1->3)-L-arabinose
SMILES: O1C(C(OC2OCC(O)C(O)C2O)C(O)C1OC3C(O)C(OCC3O)O)CO
Compound: a-L-Arabinofuranosyl-(1->3)-b-D-xylopyranosyl-(1->4)-D-xylose
SMILES: O(C1C(O)C(OC2C(O)C(O)C(OC2)O)OCC1O)C3OC(C(O)C3O)CO
Compound: a-L-Arabinofuranosyl-(1->3)-[a-L-arabinofuranosyl-(1r5)]-L-arabinose
SMILES: O(C1C(OC(O)C1O)COC2OC(C(O)C2O)CO)C3OC(C(O)C3O)CO
Compound: UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-N(6)-(L-alanyl)-L-lysyl-D-alanyl-D-alanine
SMILES: C[C@H](N)C(=O)NCCCC[C@H](NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)C(C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@H](C)C(O)=O
Compound: Deoxyrubroskyrin
SMILES: OC1C2C3C4(C1C(=O)C5=C2C(O)=C6C(=C5O)C(=O)C=C(C6=O)C)C(C(=O)CC3O)=C(O)C7=C(C4=O)C=C(C=C7O)C
Compound: Physalin I
SMILES: O1C23C4C5(CC6OC(=O)C5COC1(C7C(C8(C(OC)(C(O)C7)CC=CC8=O)C)CCC2(O)C(OC36C)=O)C4=O)C
Compound: (R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol
SMILES: O(C1C(O)C(C(OC1OCCC(O)CCCCC)CO)C)C2OCC(C2O)(CO)C
Compound: Epicatechin-(6'->8)-epicatechin
SMILES: O1C(C(O)CC2=C1C(C=3C(C4OC=5C(CC4O)=C(O)C=C(O)C5)=CC(O)=C(O)C3)=C(O)C=C2O)C6=CC(O)=C(O)C=C6
Compound: ent-Epicatechin(4alpha->8)catechin
SMILES: O1C(C(O)C(C=2C=3OC(C(O)CC3C(O)=CC2O)C4=CC(O)=C(O)C=C4)C=5C1=CC(O)=CC5O)C6=CC(O)=C(O)C=C6
Compound: ent-Epicatechin-(4alpha->6)-ent-epicatechin
SMILES: O1C(C(O)C(C2=C(O)C=3CC(O)C(OC3C=C2O)C4=CC(O)=C(O)C=C4)C=5C1=CC(O)=CC5O)C6=CC(O)=C(O)C=C6
Compound: Chalconosakuranetin
SMILES: O1C(C(O)C(O)C(O)C1OC=2C(=C(O)C=C(OC)C2)C(=O)/C=C/C3=CC=C(O)C=C3)CO
Compound: Pubescenol
SMILES: O(C12[C@](O)([C@@H](OC3=CC=CC=C3)[C@H](C1)C)[C@@H](OC(=O)C)C(CC(OC(=O)C)C(=O)C(C=C[C@H](C2=O)C)(C)C)=C)C(=O)C
Compound: Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside]
SMILES: O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=CC=C(C3OC4=C(C(=O)C3)C=CC(O)=C4)C=C2)CO)[C@@H]5OCC(OC(=O)C)([C@@H]5O)CO
Compound: Acrimarine J
SMILES: O1C2=C(C(C3=C(OC)C=C4OC(=O)C=CC4=C3)C=C(C)C)C(O)=C5C(N(C6=C(C5=O)C=CC(O)=C6OC)C)=C2C=CC1(C)C
Compound: (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside]
SMILES: O(C1C(O)C(O)C(OC1OC(CC/C=C(/CCC=C(C)C)\C)(C)C=C)CO)C2OC(C(O)C(O)C2O)C
Compound: endo-1,4-beta-Xylanase
SMILES: O=C1C(NCCC[N+](CC2=CC=CC=C2)(CC)CC)=CC(=O)C(NCCC[N+](CC3=CC=CC=C3)(CC)CC)=C1
Compound: Donhexocin
SMILES: OC(CC(O)C(O)CCCCCCCCCCCC)CC(O)CCCCC(O)CCCCC[C@@H](O)CC1=C[C@@H](OC1=O)C
Compound: Kaempferol 3-[apiosyl-(1->2)-galactoside]
SMILES: O(C1C(O)C(O)C(OC1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)CO)C5OCC(O)(C5O)CO
Compound: Quercetin 3-[rhamnosyl-(1->2)-alpha-L-arabinopyranoside]
SMILES: O(C1C(O)C(O)COC1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)C5OC(C(O)C(O)C5O)C
Compound: Quercetin 3-xylosyl-(1->6)-glucoside
SMILES: O1C([C@@H](O)C(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)C5O
Compound: 18-CoA-18-oxo-dinor-LTB4
SMILES: S(CCNC(=O)CCNC(=O)C(O)C(COP(OP(OCC1OC(N2C3=NC=NC(N)=C3N=C2)C(O)C1OP(O)(O)=O)(O)=O)(O)=O)(C)C)C(=O)CCC=CCC(O)C=CC=CC=CC(O)CCCC(O)=O
Compound: (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside]
SMILES: O(C1C(O)C(O)C(OC1C)OCC2OC(OC(CC/C=C(/CCC=C(C)C)\C)(C)C=C)C(O)C(O)C2O)C3OC(C(O)C(O)C3O)C
Compound: Chondrillasterol 3-[glucosyl-(1->4)-glucoside]
SMILES: O(C1CC2C(C3C(C4C(C(CC4)C(C)/C=C/C(C(C)C)CC)(CC3)C)=CC2)(CC1)C)C5OC(C(OC6OC(C(O)C(O)C6O)CO)C(O)C5O)CO
Compound: (3b,22a)-12-Oleanene-3,22,24,29-tetrol 3-[arabinosyl-(1->3)-arabinoside]
SMILES: O(C1C(C2C(C3C(C4(C(C5C(CC4)(C(O)CC(C5)(CO)C)C)=CC3)C)(CC2)C)(CC1)C)(CO)C)C6OCC(O)C(OC7OCC(O)C(O)C7O)C6O
Compound: N-benzoylanthranilate
SMILES: [O-]C(=O)c1ccccc1NC(=O)c1ccccc1
Compound: 1beta,2alpha,3beta,19alpha-Tetrahydroxy-12-ursen-28-oic acid 28-O-[b-D-Glucopyranosyl-(1->2)-b-D-glucopyranosyl] ester
SMILES: OC1C2(C3C(C4(C(C5C(CC4)(CCC(C5(O)C)C)C(OC6OC(C(O)C(O)C6OC7OC(C(O)C(O)C7O)CO)CO)=O)=CC3)C)(CCC2C(C(O)C1O)(C)C)C)C
Compound: 28-Glucosyloleanolic acid 3-[arabinosyl-(1->2)-6-methylglucuronide]
SMILES: O(C1C(C2C(C3C(C4(C(C5C(CC4)(CCC(C5)(C)C)C(OC6OC(C(O)C(O)C6O)CO)=O)=CC3)C)(CC2)C)(CC1)C)(C)C)C7OC(C(O)C(O)C7OC8OCC(O)C(O)C8O)C(OC)=O
Compound: 4-Methylstyrene
SMILES: C1(=CC=C(C=C1)C=C)C
Compound: xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole
SMILES: N1C(CN=C1C)C
Compound: 2,4,4,6-Tetramethyl-1,4-dihydro-3,5-pyridinedicarbonitrile
SMILES: N1C(=C(C(C(=C1C)C#N)(C)C)C#N)C
Compound: 1-(Methylthio)-1-butene
SMILES: S(\C=C\CC)C
Compound: Cyclopentanethiol
SMILES: SC1CCCC1
Compound: 4-Pentenal
SMILES: O=CCCC=C
Compound: 2-Methyl-1-propenethiol
SMILES: S\C=C(\CC)/C
Compound: planteose
SMILES: OC[C@H]1O[C@H](OC[C@H]2O[C@@](CO)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O
Compound: 3-Amino-2-oxazolidone
SMILES: O1CCN(N)C1=O
Compound: Glucosereductone
SMILES: OC(C=O)C=O
Compound: Propyl formate
SMILES: O(CCC)C=O
Compound: Isopentyl mercaptan
SMILES: SCCC(C)C
Compound: Isopropyl formate
SMILES: O(C(C)C)C=O
Compound: 2-Methyl-1-butanethiol
SMILES: SCC(CC)C
Compound: 3-Methyl-2-butanethiol
SMILES: SC(C(C)C)C
Compound: 2,5-Dihydro-2,4,5-trimethyloxazole
SMILES: O1C(C(=NC1C)C)C
Compound: Methyl 2-(methylthio)acetate
SMILES: S(CC(OC)=O)C
Compound: chorismic acid
SMILES: O[C@@H]1C=CC(=C[C@H]1OC(=C)C(O)=O)C(O)=O
Compound: 2-Methyl-4-pentenal
SMILES: O=CC(CC=C)C
Compound: 4-Methyl-2-pentenal
SMILES: O=C\C=C\C(C)C
Compound: 4-Methyl-4-penten-2-one
SMILES: O=C(CC(C)=C)C
Compound: (Z)-4-Hexenal
SMILES: O=CCC/C=C/C
Compound: 2-Propionylpyrrole
SMILES: O=C(C=1NC=CC1)CC
Compound: 4-Hydroxybenzylamine
SMILES: OC1=CC=C(CN)C=C1
Compound: 1-Ethyl-1H-pyrrole-2-carboxaldehyde
SMILES: O=CC=1N(CC)C=CC1
Compound: (R)-Dihydromaleimide
SMILES: OC1NC(=O)C=C1
Compound: 3-Methylbutyrolactone
SMILES: O1CC(CC1=O)C
Compound: Dihydro-2-methyl-3(2H)-furanone
SMILES: O1C(C(=O)CC1)C
Compound: Isopropenyl acetate
SMILES: O(C(C)=C)C(=O)C
Compound: L-trans-4-Methyl-2-pyrrolidinecarboxylic acid
SMILES: OC(=O)C1NCC(C1)C
Compound: 3-Acetamidobutanal
SMILES: O=C(NC(CC=O)C)C
Compound: Dihydro-3-methyl-2(3H)-furanone
SMILES: O1CCC(C1=O)C
Compound: 4-Hydroxy-5-methyl-3(2H)-thiophenone
SMILES: S1CC(=O)C(O)=C1C
Compound: 2-Ethylbutanal
SMILES: O=CC(CC)CC
Compound: 1-Hexen-3-ol
SMILES: OC(CCC)C=C
Compound: Sulfuric acid, monooctadecyl ester
SMILES: S(OCCCCCCCCCCCCCCCCCC)(O)(=O)=O
Compound: 2-Methylpropyl formate
SMILES: O(CC(C)C)C=O
Compound: 4-Methyl-5-oxo-2-pentyl-2,5-dihydro-3-furancarboxylic acid
SMILES: O1C(CCCCC)C(=C(C1=O)C)C(O)=O
Compound: 4-O-beta-D-glucosyl-4-coumaric acid
SMILES: [H]C(=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)C(O)=O
Compound: 3-Hydroxy-2-pentanone
SMILES: OC(CC)C(=O)C
Compound: 2,4-Dimethyl-1,3-dioxolane
SMILES: O1C(COC1C)C
Compound: 2,5-Dimethyl-3-mercaptotetrahydrofuran
SMILES: SC1CC(OC1C)C
Compound: 4-(Methylthio)-2-pentanone
SMILES: S(C(CC(=O)C)C)C
Compound: Ethylene oxide/propylene oxide copolymer
SMILES: O(C(COCCO)C)CCC
Compound: 1-Methylpyrrolo[1,2-a]pyrazine
SMILES: N12C(C(=NC=C1)C)=CC=C2
Compound: 4-Methylpyrrolo[1,2-a]pyrazine
SMILES: N12C(=CC=C1)C=NC=C2C
Compound: 3-Mercapto-2-methylpentanal
SMILES: SC(C(C)C=O)CC
Compound: Tetrahydro-2-methyl-3-furanol
SMILES: O1C(C(O)CC1)C
Compound: N-Lactoyl ethanolamine
SMILES: OC(C(=O)NCCO)C
Compound: all-trans-retinol
SMILES: C\C(=C/CO)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C
Compound: Butyl nitrite
SMILES: O(N=O)CCCC
Compound: O-Acetylethanolamine
SMILES: O(CCN)C(=O)C
Compound: 3-Butylpyridine
SMILES: N=1C=C(CCCC)C=CC1
Compound: 3-(2-Methylpropyl)pyridine
SMILES: N=1C=C(CC(C)C)C=CC1
Compound: 2-(2-Methylpropyl)pyridine
SMILES: N=1C(CC(C)C)=CC=CC1
Compound: Ethoxyacetic acid
SMILES: O(CC)CC(O)=O
Compound: 2-Methyl-3-hydroxypropanoate
SMILES: O(C(=O)CCO)C
Compound: 3-Hydroxy-2H-pyran-2-one
SMILES: O1C(=O)C(O)=CC=C1
Compound: Tripropylene glycol butyl ether
SMILES: O(C(COC(O)CC)C)C(OCCCC)CC
Compound: 2,3-Dihydroxy-2,4-cyclopentadien-1-one
SMILES: OC1=C(O)C=CC1=O
Compound: (2-chloro-5-oxo-2,5-dihydro-2-furyl)acetic acid
SMILES: OC(=O)CC1(Cl)OC(=O)C=C1
Compound: 4-Carboxypyrazole
SMILES: OC(=O)C1=CNN=C1
Compound: 2-Acetyl-1-ethylpyrrole
SMILES: O=C(C=1N(CC)C=CC1)C
Compound: 1,2,3,4,5,6-Hexahydro-7H-cyclopenta[b]pyridin-7-one
SMILES: O=C1C=2NCCCC2CC1
Compound: 3-Methyl-1,2-cyclopentanedione
SMILES: O=C1C(CCC1=O)C
Compound: 2,4-Dimethyl-5-vinylthiazole
SMILES: S1C(=C(N=C1C)C)C=C
Compound: 2,5-Dimethyl-3(2H)-furanone
SMILES: O1C(C(=O)C=C1C)C
Compound: Syoyualdehyde
SMILES: O=C(/C(/C)=C\C=O)C
Compound: 2-(Methoxymethyl)furan
SMILES: O1C(COC)=CC=C1
Compound: xi-3,5-Dimethyl-2(5H)-furanone
SMILES: O1C(C=C(C1=O)C)C
Compound: 5,5-Dimethyl-2(5H)-furanone
SMILES: O1C(C=CC1=O)(C)C
Compound: CDP-3,6-dideoxy-D-glucose
SMILES: C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)C[C@@H]1O
Compound: (Z)-2-Decene-4,6,8-triyn-1-ol
SMILES: OC/C=C/C#CC#CC#CC
Compound: S-(3-Methyl-2-butenyl) ethanethioate
SMILES: S(CC=C(C)C)C(=O)C
Compound: di-1-propenyl sulfide
SMILES: [H]C(C)=C([H])SC([H])=C([H])C
Compound: 4-Methyl-2,3-pentanedione
SMILES: O=C(C(C)C)C(=O)C
Compound: 4-Methyl-4-(methylthio)-2-pentanone
SMILES: S(C(CC(=O)C)(C)C)C
Compound: 2-Methyl-2-pentenoic acid
SMILES: OC(=O)\C(=C\CC)\C
Compound: S-Methyl hexanethioate
SMILES: S(C(=O)CCCCC)C
Compound: 4-Methyl-2-pentenoic acid
SMILES: OC(=O)\C=C\C(C)C
Compound: S-Methyl 4-methylpentanethioate
SMILES: S(C(=O)CCC(C)C)C
Compound: 2-Methyl-3-pentenoic acid
SMILES: OC(=O)C(C)/C=C/C
Compound: 3-(Methylthio)hexanal
SMILES: S(C(CCC)CC=O)C
Compound: Prenyl formate
SMILES: O(CC=C(C)C)C=O
Compound: 5-Oxohexanal
SMILES: O=C(CCCC=O)C
Compound: Ethyl crotonate
SMILES: O(CC)C(=O)/C=C/C
Compound: Methyl 4-pentenoate
SMILES: O(C(=O)CCC=C)C
Compound: 2,3,6,7-Tetrahydrocyclopent[b]azepin-8(1H)-one
SMILES: O=C1C=2NCCC=CC2CC1
Compound: 2-(2-Furanyl)-3,4,5,6-tetrahydropyridine
SMILES: O1C(C2=NCCCC2)=CC=C1
Compound: 2,3-Dihydro-5-methyl-1H-pyrrolizine-7-carboxaldehyde
SMILES: O=CC1=C2N(CCC2)C(=C1)C
Compound: xi-2,3-Dimethylhexane
SMILES: C(C(C)C)(CCC)C
Compound: 2,3-Dihydro-6-methyl-1H-pyrrolizine-5-carboxaldehyde
SMILES: O=CC=1N2CCCC2=CC1C
Compound: 4'-O-methylisoflavone
SMILES: COc1ccc(cc1)-c1coc2ccccc2c1=O
Compound: cetraxate
SMILES: NC[C@H]1CC[C@@H](CC1)C(=O)Oc1ccc(CCC(O)=O)cc1
Compound: 3,4-Dihydro-5-(5-methyl-2-furanyl)-2H-pyrrole
SMILES: O1C(C2=NCCC2)=CC=C1C
Compound: 2-Acetyl-3-ethylpyrazine
SMILES: O=C(C1=NC=CN=C1CC)C
Compound: 7,8-Dihydro-3-methylpyrrolo[1,2-a]pyrimidin-2(6H)-one
SMILES: O=C1N=C2N(CCC2)C=C1C
Compound: 2-Acetyl-3,5-dimethylpyrazine
SMILES: O=C(C1=NC=C(N=C1C)C)C
Compound: Nicoxamat
SMILES: O=C(NO)C=1C=CC=NC1
Compound: 1,2,3,4,5,6-Hexahydro-5-methyl-7H-cyclopenta[b]pyridin-7-one
SMILES: O=C1CC(C=2CCCNC21)C
Compound: 1,2,3,4,5,6-Hexahydro-6-methyl-7H-cyclopenta[b]pyridin-7-one
SMILES: O=C1C(CC2=C1NCCC2)C
Compound: Quadrangolin A
SMILES: O[C@H]1[C@]2([C@](CC[C@@H]1C(C(O)=O)=C)(CCCC2=C)C)[H]
Compound: 2,3,4,5,6,7-Hexahydrocyclopent[b]azepin-8(1H)-one
SMILES: O=C1C=2NCCCCC2CC1
Compound: 2-(1-Pyrrolidinyl)-2-cyclopenten-1-one
SMILES: O=C1C(N2CCCC2)=CCC1
Compound: 2-(2-Furanyl)piperidine
SMILES: O1C(C2NCCCC2)=CC=C1
Compound: 1-Furfurylpyrrolidine
SMILES: O1C(CN2CCCC2)=CC=C1
Compound: 2-Acetyl-3-ethylidene-3,4,5,6-tetrahydropyridine
SMILES: O=C(C\1=NCCC/C1=C\C)C
Compound: 2-(5-Methyl-2-furanyl)pyrrolidine
SMILES: O1C(C2NCCC2)=CC=C1C
Compound: 4-Amino-2-methylenebutanoic acid
SMILES: OC(=O)C(CCN)=C
Compound: Pterolactam
SMILES: O(C1NC(=O)CC1)C
Compound: 1-(2-Thienyl)-1-butanone
SMILES: S1C(C(=O)CCC)=CC=C1
Compound: 1-Phenyl-2,4-pentadiyn-1-one
SMILES: O=C(C1=CC=CC=C1)C#CC#C
Compound: 1-(5-Methyl-2-thienyl)-1-propanone
SMILES: S1C(C(=O)CC)=CC=C1C
Compound: 3-Acetyl-2,5-dimethylthiophene
SMILES: S1C(=C(C=C1C)C(=O)C)C
Compound: L-2-aminohexano-6-lactam
SMILES: N[C@H]1CCCCNC1=O
Compound: L-trans-alpha-Amino-2-carboxycyclopropaneacetic acid
SMILES: OC(=O)C1C(C1)C(N)C(O)=O
Compound: Ethyl pyruvate
SMILES: O(CC)C(=O)C(=O)C
Compound: Acetoxyacetone
SMILES: O(CC(=O)C)C(=O)C
Compound: Cumanin
SMILES: O[C@@H]1[C@@]2(C([C@H](CC3OC(=O)C(C3C2)=C)C)C[C@@H]1O)C
Compound: 2-Ethylbutanoic acid
SMILES: OC(=O)C(CC)CC
Compound: Nicotine imine
SMILES: [N+]=1(C(CCC1)C=2C=CC=NC2)C
Compound: 2,2,4-Trimethyl-1,3-dioxolane
SMILES: O1C(OCC1C)(C)C
Compound: 2-Amino-4-ethoxy-3-hydroxybutanoic acid
SMILES: O(CC(O)C(N)C(O)=O)CC
Compound: Pentyl formate
SMILES: O(CCCCC)C=O
Compound: 2,3,6,7-Tetrahydro-7-methylcyclopent[b]azepin-8(1H)-one
SMILES: O=C1C(CC2=C1NCCC=C2)C
Compound: cis-3,4-leucopelargonidin
SMILES: O[C@H]1[C@@H](O)c2c(O)cc(O)cc2O[C@@H]1c1ccc(O)cc1
Compound: 2,3,4,5-Tetrahydro-6-(5-methyl-2-furanyl)pyridine
SMILES: O1C(C2=NCCCC2)=CC=C1C
Compound: 2,3-Dihydro-5-propanoyl-1H-pyrrolizine
SMILES: O=C(C=1N2CCCC2=CC1)CC
Compound: 5-Acetyl-2,3-dihydro-7-methyl-1H-pyrrolizine
SMILES: O=C(C=1N2C(CCC2)=C(C1)C)C
Compound: 5-Acetyl-2,3-dihydro-6-methyl-1H-pyrrolizine
SMILES: O=C(C=1N2C(CCC2)=CC1C)C
Compound: 1-(2,3-Dihydro-5-methyl-1H-pyrrolizin-7-yl)ethanone
SMILES: O=C(C1=C2N(CCC2)C(=C1)C)C
Compound: 3-Hexylpyridine
SMILES: N=1C=C(CCCCCC)C=CC1
Compound: Dimethylamphetamine
SMILES: N(C(CC1=CC=CC=C1)C)(C)C
Compound: 4-Hydroxy-2-oxobutanoic acid
SMILES: OCCC(=O)C(O)=O
Compound: xi-3-Hydroxy-2-oxobutanoic acid
SMILES: OC(C)C(=O)C(O)=O
Compound: 2,4,6-Octatriyn-1-ol
SMILES: OCC#CC#CC#CC
Compound: 2-carboxy-cis,cis-muconic acid
SMILES: OC(=O)\C=C/C=C(C(O)=O)C(O)=O
Compound: 4-(Methylthio)-2-butanone
SMILES: S(CCC(=O)C)C
Compound: 4-Mercapto-2-pentanone
SMILES: SC(CC(=O)C)C
Compound: S-Propyl thioacetate
SMILES: S(CCC)C(=O)C
Compound: 3-Mercapto-2-pentanone
SMILES: SC(CC)C(=O)C
Compound: 2-Mercapto-3-pentanone
SMILES: SC(C(=O)CC)C
Compound: Nepetalactam
SMILES: O=C1NC=C(C2C1C(CC2)C)C
Compound: Tetrahydro-2-methylthiophen-3-ol
SMILES: S1C(C(O)CC1)C
Compound: 5-Ethyl-1,2,3,4,5,6-hexahydro-7H-cyclopenta[b]pyridin-7-one
SMILES: O=C1CC(C=2CCCNC21)CC
Compound: 6-Ethyl-1,2,3,4,5,6-hexahydro-7H-cyclopenta[b]pyridin-7-one
SMILES: O=C1C(CC2=C1NCCC2)CC
Compound: Tetrahydro-2-methyl-3-furanthiol
SMILES: SC1C(OCC1)C
Compound: guanosine 5'-monophosphate
SMILES: Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
Compound: 1-(Methylthio)-2-butanone
SMILES: S(CC(=O)CC)C
Compound: 3-Methyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one
SMILES: O=C1C(N2CCCC2)=C(CC1)C
Compound: 5-Methyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one
SMILES: O=C1C(N2CCCC2)=CCC1C
Compound: 4-(Methylthio)butanal
SMILES: S(CCCC=O)C
Compound: 3,5,7-Octatriyn-1-ol
SMILES: OCCC#CC#CC#C
Compound: 2,3,4,5,6,7-Hexahydro-7-methylcyclopent[b]azepin-8(1H)-one
SMILES: O=C1C(CC=2CCCCNC21)C
Compound: 2-(5-Methyl-2-furanyl)piperidine
SMILES: O1C(C2NCCCC2)=CC=C1C
Compound: xi-2-Methyl-1,3-oxathiane
SMILES: S1C(OCCC1)C
Compound: 1-[(5-Methyl-2-furanyl)methyl]pyrrolidine
SMILES: O1C(CN2CCCC2)=CC=C1C
Compound: 3-(Methylthio)butanal
SMILES: S(C(CC=O)C)C
Compound: 4-chlorophenylacetonitrile
SMILES: Clc1ccc(CC#N)cc1
Compound: 3-(Methylthio)-2-butanone
SMILES: S(C(C)C(=O)C)C
Compound: Erythronilic acid
SMILES: O[C@H]([C@@H](C)C(O)=O)C
Compound: Methyl 3-hydroxybutyrate
SMILES: OC(CC(OC)=O)C
Compound: Diethyl carbonate
SMILES: O(CC)C(OCC)=O
Compound: 6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone
SMILES: OCC1NC(=CC(=O)C1)C(=O)C
Compound: Hydroxyethyl glycine
SMILES: O(CCO)C(=O)CN
Compound: 4-Deoxyerythronic acid
SMILES: O[C@@H]([C@@H](O)C(O)=O)C
Compound: 4-Hydroxy-1H-indole-3-acetonitrile
SMILES: OC=1C=2C(=CNC2C=CC1)CC#N
Compound: 3-(2-Furanyl)-2-propenal
SMILES: O1C(=CC=C1)/C=C/C=O
Compound: 4-(Propan-2-yl)benzenesulfonic acid
SMILES: S(O)(=O)(=O)C1=CC=C(C(C)C)C=C1
Compound: testosterone
SMILES: [H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H]
Compound: 2-Hydroxy-4-imino-2,5-cyclohexadienone
SMILES: O=C1C=C(N)C=CC1=O
Compound: 1-Oxo-1H-2-benzopyran-3-carboxaldehyde
SMILES: O1C(=O)C=2C(C=C1C=O)=CC=CC2
Compound: Hydroxymethyl indol-3-yl ketone
SMILES: O=C(C=1C=2C(NC1)=CC=CC2)CO
Compound: 1-Methoxy-1H-indole-3-carboxaldehyde
SMILES: O(N1C=2C(C(=C1)C=O)=CC=CC2)C
Compound: 2-Acetylthiazole
SMILES: S1C(=NC=C1)C(=O)C
Compound: Osmundalactone
SMILES: O1C(C(O)C=CC1=O)C
Compound: 2-Ethyl-3,4-dihydroxyfuran
SMILES: O1C(CC)=C(O)C(=O)C1
Compound: L-erythro-5-(1-Hydroxyethyl)-2(5H)-furanone
SMILES: O1C(C(O)C)C=CC1=O
Compound: 5,6-Dihydro-4-methoxy-2H-pyran-2-one
SMILES: O1CCC(OC)=CC1=O
Compound: xi-5-Acetyltetrahydro-2(3H)-furanone
SMILES: O1C(CCC1=O)C(=O)C
Compound: Methylthio 2-(propanoyloxy)propanoate
SMILES: S(C(=O)C(OC(=O)CC)C)C
Compound: 2,7-Oxepanedione
SMILES: O1C(=O)CCCCC1=O
Compound: Squamolone
SMILES: O=C1N(CCC1)C(=O)N
Compound: (S)-4-(4-Methylphenyl)-2-pentanone
SMILES: O=C(CC(C1=CC=C(C=C1)C)C)C
Compound: 3-(4-Isopropylphenyl)propanal
SMILES: O=CCCC1=CC=C(C(C)C)C=C1
Compound: (cyclohexylmethyl)pyrazine
SMILES: C(C1CCCCC1)C1=NC=CN=C1
Compound: Isopentenyl acetate
SMILES: O(CC=C(C)C)C(=O)C
Compound: 1-Methoxy-3-methylene-2-pentanone
SMILES: O(CC(=O)C(CC)=C)C
Compound: 2'-Hydroxynicotine
SMILES: O[C@@]1(N(CCC1)C)C=2C=CC=NC2
Compound: Cyclohexyl formate
SMILES: O(C1CCCCC1)C=O
Compound: 5-methyl-5,6,7,8-tetrahydromethanopterin
SMILES: [H][C@]1([C@@H](C)Nc2ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]3O[C@H](COP(O)(=O)O[C@@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@H]3O)cc2)[C@H](C)Nc2nc(N)[nH]c(=O)c2N1C
Compound: 3,4-Heptanedione
SMILES: O=C(CCC)C(=O)CC
Compound: 2-Methylbenzenesulfonic acid
SMILES: S(O)(=O)(=O)C=1C(=CC=CC1)C
Compound: Methyl (Z)-3-hexenoate
SMILES: O(C(=O)C/C=C\CC)C
Compound: 5-Methyl-2,3-hexanedione
SMILES: O=C(CC(C)C)C(=O)C
Compound: Ethyl 4-pentenoate
SMILES: O(C(=O)CCC=C)CC
Compound: 3-Methyl-3-butenyl acetate
SMILES: O(CCC(C)=C)C(=O)C
Compound: alpha-Methylphenylalanine
SMILES: OC(=O)C(N)(CC1=CC=CC=C1)C
Compound: 4-Heptenoic acid
SMILES: OC(=O)CC/C=C/CC
Compound: Maltoxazine
SMILES: O1C2N(CCC2)C3=C(CCC3=O)C1
Compound: 2-Hexenyl formate
SMILES: O(C\C=C\CCC)C=O
Compound: 2,4-Dimethyl-2-pentenoic acid
SMILES: OC(=O)C(=CC(C)C)C
Compound: Ethyl N-methylanthranilate
SMILES: O(C(=O)C=1C(NC)=CC=CC1)CC
Compound: cis-3-Hexenyl formate
SMILES: O(CC/C=C\CC)C=O
Compound: 1,2,3,4,5,6-Hexahydro-5-(1-hydroxyethylidene)-7H-cyclopenta[b]pyridin-7-one
SMILES: OC1=C2NCCCC2=C(C1)C(=O)C
Compound: 2,3-Dihydro-5-(3-hydroxypropanoyl)-1H-pyrrolizine
SMILES: O=C(C=1N2CCCC2=CC1)CCO
Compound: 3-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one
SMILES: O=C1C(N2CCCC2)=C(CC1)CC
Compound: 5-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one
SMILES: O=C1C(CC=C1N2CCCC2)CC
Compound: 3,4-Dimethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one
SMILES: O=C1C(N2CCCC2)=C(C(C1)C)C
Compound: 7-Ethyl-2,3,4,5,6,7-hexahydrocyclopent[b]azepin-8(1H)-one
SMILES: O=C1C(CC2=C1NCCCC2)CC
Compound: 2,3,4,5,6,7-Hexahydro-6,7-dimethylcyclopent[b]azepin-8(1H)-one
SMILES: O=C1C(C(C2=C1NCCCC2)C)C
Compound: linoleic acid
SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(O)=O
Compound: trans-4,5-Dimethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one
SMILES: O=C1C(C(C=C1N2CCCC2)C)C
Compound: cis-6-Nitro-p-mentha-1(7),2-diene
SMILES: [O-][N+](=O)C1CC(C(C)C)C=CC1=C
Compound: (R)-2-Nitro-p-mentha-1,5-diene
SMILES: [O-][N+](=O)C=1C[C@H](C(C)C)C=CC1C
Compound: 2,5-Dimethyl-4-(1-pyrrolidinyl)-3(2H)-furanone
SMILES: O1C(C(=O)C(N2CCCC2)=C1C)C
Compound: 2-(5-Methyl-2-furanyl)-3-piperidinol
SMILES: OC1C(NCCC1)C=2OC(=CC2)C
Compound: 5-(1-Pyrrolidinylmethyl)-2-furanmethanol
SMILES: O1C(CN2CCCC2)=CC=C1CO
Compound: 3-O-Methyl-a-methyldopamine
SMILES: O(C=1C=C(CC(N)C)C=CC1O)C
Compound: N-Acetyl-p-benzoquinonimine
SMILES: O=C1C/C(=N\C(=O)C)/C(=O)C=C1
Compound: Sherry lactone
SMILES: O1C(CCC1=O)C(O)C
Compound: (4S,6S)-3,4,5,6-Tetrahydro-4-hydroxy-6-methyl-2H-pyran-2-one
SMILES: O1C(CC(O)CC1=O)C
Compound: (R)-mandelamide
SMILES: C(N)(=O)[C@H](O)C1=CC=CC=C1
Compound: Acetoin acetate
SMILES: O(C(C)C(=O)C)C(=O)C
Compound: Methyl levulinate
SMILES: O(C(=O)CCC(=O)C)C
Compound: cis- and trans-L-Mercapto-p-menthan-3-one
SMILES: SC1(CCC(C(C)C)C(=O)C1)C
Compound: 8-Mercapto-p-menthan-3-one
SMILES: SC(C1CCC(CC1=O)C)(C)C
Compound: Isoplumbagin
SMILES: OC=1C2=C(C(=O)C=C(C2=O)C)C=CC1
Compound: 3-Aminocaproic acid
SMILES: OC(=O)CC(N)CCC
Compound: N'-Hydroxymethylnorcotinine
SMILES: O=C1N([C@@H](CC1)C=2C=CC=NC2)CO
Compound: 2,3-Dihydro-5-methyl-3-thiophenethiol
SMILES: S1CC(S)C=C1C
Compound: 4,5-Dihydro-2-methyl-3-thiophenethiol
SMILES: S1CCC(S)=C1C