MonarchInit/C3PO huggingface dataset:
Compound: 2,8-decadiene-4,6-diyn-1-al
SMILES: C(\C(=O)[H])=C/C#CC#C/C=C/C
Compound: 24R-cholest-5-en-3beta,7-alpha,24-triol
SMILES: C1C[C@@H](CC=2[C@]1([C@@]3(C([C@@H](C2)O)[C@]4([C@](CC3)([C@H](CC4)[C@@H](CC[C@H](C(C)C)O)C)C)[H])[H])C)O
Compound: 24-vinyloxy-cholest-5,23Z-dien-3beta-ol
SMILES: C1C[C@@H](CC2=CC[C@@]3([C@](CC[C@]4([C@]3(CC[C@@]4([C@@](C/C=C(/C(C)C)\OC=C)(C)[H])[H])[H])C)([C@@]12C)[H])[H])O
Compound: lithocholic acid 24-O-(beta-D-glucuronide)
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O)[H])[H])(CC[C@@]4([C@@H](CCC(O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)=O)C)[H])[H])C)[H])C
Compound: 2E-decenedioic acid
SMILES: C(O)(=O)/C=C/CCCCCCC(O)=O
Compound: 2-tridecene-4,7-diynal
SMILES: C(=C/C(=O)[H])\C#CC#CCCCCCC
Compound: 3beta,6alpha,7alpha-trihydroxy-5beta-cholan-24-oic acid
SMILES: C1C[C@@H](C[C@]2([C@H]([C@H]([C@@]3([C@](CC[C@]4([C@]3(CC[C@@]4([C@@](CCC(=O)O)(C)[H])[H])[H])C)([C@@]12C)[H])[H])O)O)[H])O
Compound: phenoxy radical
SMILES: C=1C=CC(=CC1)[O]
Compound: hyodeoxycholic acid 24-O-(beta-D-glucuronide)
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C[C@@H]([C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H](CCC(O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)=O)C)[H])[H])C)[H])C
Compound: 3'-O-methylbatatasin III
SMILES: C=1C(=CC(=CC1OC)CCC=2C=CC=C(C2)OC)O
Compound: 3S,4-dihydroxy-butyric acid
SMILES: C(C[C@@H](CO)O)(O)=O
Compound: 3Z-hexen-3-ol
SMILES: CC/C(=C/CC)/O
Compound: 3Z-hexenyl 2R-hydroxy-3-methylbutyrate
SMILES: O=C(OCC/C=C\CC)[C@@H](C(C)C)O
Compound: hyocholic acid 24-O-(beta-D-glucuronide)
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H]([C@@H]([C@@]2(C[C@@H](C1)O)[H])O)O)[H])(CC[C@@]4([C@@H](CCC(O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)=O)C)[H])[H])C)[H])C
Compound: 7-oxoglycolithocholate
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C(C[C@@]2(C[C@@H](C1)O)[H])=O)[H])(CC[C@@]4([C@@H](CCC(NCC([O-])=O)=O)C)[H])[H])C)[H])C
Compound: 6E-octene-2,4-diynoic acid
SMILES: C(O)(=O)C#CC#C/C=C/C
Compound: 7-oxotaurodeoxycholate
SMILES: C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(C(C[C@@]2(C[C@@H](C1)O)[H])=O)[H])(CC[C@@]4([C@@H](CCC(NCCS([O-])(=O)=O)=O)C)[H])[H])C)O)[H])C
Compound: 7-chloro-2E-heptenoic acid
SMILES: C(O)(=O)/C=C/CCCCCl
Compound: hyodeoxycholic acid 6-O-(beta-D-glucuronide)
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C[C@@H]([C@@]2(C[C@@H](C1)O)[H])O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)[H])(CC[C@@]4([C@@H](CCC(=O)O)C)[H])[H])C)[H])C
Compound: 9,14,19,19,19-pentadeuterio-1alpha,25-dihydroxyprevitamin D3
SMILES: C(=C\C1=C(CC[C@]2([C@]1(CC[C@]2([H])[C@](CCCC(C)(C)O)([H])C)[2H])C)[2H])\C3=C([C@H](C[C@@H](C3)O)O)C([2H])([2H])[2H]
Compound: 7-oxoglycodeoxycholate
SMILES: C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(C(C[C@@]2(C[C@@H](C1)O)[H])=O)[H])(CC[C@]4([H])[C@@H](CCC(NCC([O-])=O)=O)C)[H])C)O)[H])C
Compound: 9-hydroxy-7Z-nonene-3,5-diynoic acid
SMILES: C(O)(=O)CC#CC#C/C=C\CO
Compound: 9Z,11E,13-tetradecatrienal
SMILES: C([H])(=O)CCCCCCC/C=C\C=C\C=C
Compound: alpha-tocopheronolactone
SMILES: C1(=C(C(=C(C(=C1O)C)C)O)C)CCC2(CCC(=O)O2)C
Compound: arachidonic acid-d8
SMILES: C(CCC/C(=C(\C/C(=C(\C/C(=C(\C/C(=C(\CCCCC)/[2H])/[2H])/[2H])/[2H])/[2H])/[2H])/[2H])/[2H])(=O)O
Compound: hyocholic acid 6-O-(beta-D-glucuronide)
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H]([C@@H]([C@@]2(C[C@@H](C1)O)[H])O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)O)[H])(CC[C@@]4([C@@H](CCC(=O)O)C)[H])[H])C)[H])C
Compound: arachidonoyl amine
SMILES: C(=C\C/C=C\CCCC(N)=O)\C/C=C\C/C=C\CCCCC
Compound: 1-methyl-4-(prop-1-en-2-yl)-3-(2,6,10-trimethyl-dodec-11-en-6-yl)-cyclohex-1- ene
SMILES: C1(C(=C)C)C(C=C(CC1)C)C(CCCC(C)C)(CCCC(C=C)C)C
Compound: Cacalol
SMILES: C=1C[C@@H](C2=C(C1)C(=C3C(=C2C)C(=CO3)C)O)C
Compound: Clavepictine B
SMILES: C1C[C@H](N2[C@@](C1)(CC[C@H]([C@@H]2C)O)[H])/C=C/C=C/CCCCCC
Compound: clavirin I
SMILES: [C@]1(/C(/C(C=C1)=O)=C/C(=O)[H])(C/C=C\CCCCC)OC(C)=O
Compound: Desmosflavone
SMILES: C=1(C(=C(C2=C(C1C)OC(=CC2=O)C3=CC=CC=C3)O)C)OC
Compound: 2-hydroxy-17beta-estradiol 3-O-(beta-D-glucuronide)
SMILES: C1[C@]2([C@]3([C@@](C4=C(C=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C(=C4)O)CC3)(CC[C@@]2([C@@H](O)C1)C)[H])[H])[H]
Compound: dihydro-3-hydroxy-3-(1-hydroxyethyl)-4-methylfuran-2(3H)-one
SMILES: C1(C(C(OC1)=O)(C(C)O)O)C
Compound: ethyl 3-O-beta-D-glucopyranosyl-butanoate
SMILES: [C@H]1([C@H](O[C@H]([C@@H]([C@H]1O)O)OC(C)CC(OCC)=O)CO)O
Compound: (3R,9E)-heptadeca-1,9-diene-4,6-diyn-3-ol
SMILES: CCCCCCC\C=C\CC#CC#C[C@@](C=C)(O)[H]
Compound: Farfugin A
SMILES: C1C[C@@H](C2=C(C1)C(=CC3=C2C(=CO3)C)C)C
Compound: Furodysin
SMILES: C=1(CCC2C(C1)CC3=C(C2(C)C)OC=C3)C
Compound: Grandiflorone
SMILES: C1(C(C(=C(C(C1(C)C)=O)C(CCC2=CC=CC=C2)=O)O)(C)C)=O
Compound: N-(1,1-dimethyl-2-hydroxy-ethyl) arachidonoyl amine
SMILES: C(=C\C/C=C\CCCC(NC(CO)(C)C)=O)\C/C=C\C/C=C\CCCCC
Compound: N,N-(2,2-dihydroxy-ethyl) arachidonoyl amine
SMILES: C(=C\C/C=C\CCCC(N(CCO)CCO)=O)\C/C=C\C/C=C\CCCCC
Compound: N,N-dimethyl-Safingol
SMILES: OC[C@@]([C@](CCCCCCCCCCCCCCC)(O)[H])(N(C)C)[H]
Compound: Nigrescin
SMILES: C12=C(C(=C(C=C1)O)O)OC(C2=O)(O)CC3=CC(=C(C=C3)O)O
Compound: N-methyl arachidonoyl amine
SMILES: C(=C\C/C=C\CCCC(NC)=O)\C/C=C\C/C=C\CCCCC
Compound: PA(20:5(5Z,8Z,11Z,14Z,17Z)/12:0)
SMILES: [C@](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(OC(=O)CCCCCCCCCCC)([H])COP(O)(O)=O
Compound: PC(20:5(5Z,8Z,11Z,14Z,17Z)/22:5(7Z,10Z,13Z,16Z,19Z))
SMILES: [C@](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)([H])COP(OCC[N+](C)(C)C)([O-])=O
Compound: PC(9:0/5:0)
SMILES: [C@](COC(=O)CCCCCCCC)(OC(=O)CCCC)([H])COP(OCC[N+](C)(C)C)([O-])=O
Compound: PC(P-19:1(12Z)/0:0)
SMILES: [C@](CO/C=C\CCCCCCCCC/C=C\CCCCCC)(O)([H])COP(OCC[N+](C)(C)C)([O-])=O
Compound: 5alpha-dihydrotestosterone 17-O-[beta-D-glucuronosyl-(1->2)-glucuronide]
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@]2(CC(C1)=O)[H])[H])(CC[C@@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(O)=O)O)O)O)[H])C)[H])C
Compound: PE(10:0/10:0)
SMILES: [C@](COC(=O)CCCCCCCCC)(OC(=O)CCCCCCCCC)([H])COP(OCCN)(O)=O
Compound: PE(18:0/20:4(5Z,8Z,10E,14Z)(12OH[S]))
SMILES: [C@](COC(=O)CCCCCCCCCCCCCCCCC)(OC(=O)CCC/C=C\C/C=C\C=C\[C@H](C/C=C\CCCCC)O)([H])COP(OCCN)(O)=O
Compound: PE(18:4(6Z,9Z,12Z,15Z)/15:1(9Z))
SMILES: [C@](COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)(OC(=O)CCCCCCC/C=C\CCCCC)([H])COP(OCCN)(O)=O
Compound: PE(19:1(9Z)/15:0)
SMILES: [C@](COC(=O)CCCCCCC/C=C\CCCCCCCCC)(OC(=O)CCCCCCCCCCCCCC)([H])COP(OCCN)(O)=O
Compound: PE(20:5(5Z,8Z,11Z,14Z,17Z)/17:1(9Z))
SMILES: [C@](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(OC(=O)CCCCCCC/C=C\CCCCCCC)([H])COP(OCCN)(O)=O
Compound: PE(22:4(7Z,10Z,13Z,16Z)/21:0)
SMILES: [C@](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)(OC(=O)CCCCCCCCCCCCCCCCCCCC)([H])COP(OCCN)(O)=O
Compound: PE(P-16:0/18:4(6Z,9Z,12Z,15Z))
SMILES: [C@](CO/C=C\CCCCCCCCCCCCCC)(OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)([H])COP(OCCN)(O)=O
Compound: PE(P-16:0/20:4(5Z,8Z,10E,14Z)(12OH[S]))
SMILES: [C@](CO/C=C\CCCCCCCCCCCCCC)(OC(=O)CCC/C=C\C/C=C\C=C\[C@H](C/C=C\CCCCC)O)([H])COP(OCCN)(O)=O
Compound: PE(P-18:0/17:2(9Z,12Z))
SMILES: [C@](CO/C=C\CCCCCCCCCCCCCCCC)(OC(=O)CCCCCCC/C=C\C/C=C\CCCC)([H])COP(OCCN)(O)=O
Compound: PE(P-18:0/20:4(5Z,8Z,10E,14Z)(12OH[S]))
SMILES: [C@](CO/C=C\CCCCCCCCCCCCCCCC)(OC(=O)CCC/C=C\C\C=C/C=C/[C@H](C/C=C\CCCCC)O)([H])COP(OCCN)(O)=O
Compound: PG(20:0/0:0)
SMILES: [H][C@@](COP(O)(=O)OC[C@@](COC(=O)CCCCCCCCCCCCCCCCCCC)(O)[H])(CO)O
Compound: PI(12:0/14:0)
SMILES: [C@](COC(=O)CCCCCCCCCCC)(COP(O[C@H]1C(C(C([C@H](C1O)O)O)O)O)(O)=O)(OC(=O)CCCCCCCCCCCCC)[H]
Compound: PS(P-16:0/19:0)
SMILES: C([C@](COP(O)(=O)OC[C@@](CO/C=C\CCCCCCCCCCCCCC)(OC(=O)CCCCCCCCCCCCCCCCCC)[H])(N)[H])(=O)O
Compound: Syzygiol
SMILES: C1(=CC(=C(C(C1(C)C)=O)C(/C=C(/C2=CC=CC=C2)\O)=O)O)OC
Compound: ursocholate
SMILES: C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H](CCC([O-])=O)C)[H])[H])C)O)[H])C
Compound: 3,7,12-trioxo-5beta-cholan-24-oate
SMILES: C1[C@@]2([C@]3(CC([C@]4([C@]([C@@]3(C(C[C@@]2(CC(C1)=O)[H])=O)[H])(CC[C@]4([H])[C@@H](CCC([O-])=O)C)[H])C)=O)[H])C
Compound: 7beta-hydroxy-3,12-dioxo-5beta-cholanate
SMILES: C1[C@@]2([C@]3(CC([C@]4([C@]([C@@]3([C@H](C[C@@]2(CC(C1)=O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC([O-])=O)C)[H])C)=O)[H])C
Compound: 3alpha,7beta-dihydroxy-12-oxo-5beta-cholanate
SMILES: C1[C@@]2([C@]3(CC([C@]4([C@]([C@@]3([C@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC([O-])=O)C)[H])C)=O)[H])C
Compound: Leu-Ser-Glu-Thr-Glu-Thr-Lys(Ac)-D-Leu
SMILES: N([C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@@H](C(O)=O)CC(C)C)=O)CCCCNC(=O)C)=O)C(O)C)CCC(O)=O)=O)C(O)C)CCC(O)=O)=O)CO)C([C@@H](N)CC(C)C)=O
Compound: 2-hydroxy-17beta-estradiol 2-O-(beta-D-glucuronide)
SMILES: [C@H]1([C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=3[C@@]4([C@]([C@]5([C@@]([C@@H](O)CC5)(CC4)C)[H])(CCC3C=C2O)[H])[H])O)O)O)C(=O)O
Compound: 4-hydroxy-17beta-estradiol 3-O-(beta-D-glucuronide)
SMILES: [C@H]1([C@H]([C@@H]([C@H]([C@@H](O1)OC=2C(=C3C([C@]4(CC[C@]5([C@]([C@@]4(CC3)[H])(CC[C@@H]5O)[H])C)[H])=CC2)O)O)O)O)C(=O)O
Compound: Leu-Ser-Glu-Thr-Tyr(SO3H)-Thr-Lys-D-Leu
SMILES: N([C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@@H](C(O)=O)CC(C)C)=O)CCCCN)=O)C(O)C)=O)CC=1C=CC(=CC1)OS(=O)(=O)O)=O)C(O)C)CCC(O)=O)=O)CO)C([C@@H](N)CC(C)C)=O
Compound: Leu-Ser-Glu-Thr-Tyr-Thr-Lys-D-Leu
SMILES: N([C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@@H](C(O)=O)CC(C)C)=O)CCCCN)=O)C(O)C)=O)CC=1C=CC(=CC1)O)=O)C(O)C)CCC(O)=O)=O)CO)C([C@@H](N)CC(C)C)=O
Compound: 4-hydroxy-17beta-estradiol 4-O-(beta-D-glucuronide)
SMILES: C1=C2[C@]3(CC[C@]4([C@]([C@@]3(CCC2=C(C(=C1)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)[H])(CC[C@@H]4O)[H])C)[H]
Compound: Leu-Ser-Glu-Thr-Glu-Thr-Leu
SMILES: N([C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(O)=O)CC(C)C)=O)C(O)C)CCC(O)=O)=O)C(O)C)CCC(O)=O)=O)CO)C([C@@H](N)CC(C)C)=O
Compound: Ttds-Leu-Ser-Glu-Thr-Glu-Thr-D-Leu
SMILES: N([C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@@H](C(O)=O)CC(C)C)=O)C(O)C)CCC(O)=O)=O)C(O)C)CCC(O)=O)=O)CO)C([C@@H](NC(CCC(NCCCOCCOCCOCCCN)=O)=O)CC(C)C)=O
Compound: cyclo(Leu-Ser-Glu-Thr-Thr-D-Leu)
SMILES: C1(N[C@](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@]1([C@@H](C)O)[H])=O)CCC(O)=O)=O)CO)CC(C)C)CC(C)C)(C(C)O)[H])=O
Compound: lithocholic acid 3-O-(beta-D-glucuronide)
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)[H])[H])(CC[C@@]4([C@@H](CCC(O)=O)C)[H])[H])C)[H])C
Compound: cyclo(Leu-Ser-Glu-Thr-Glu-Thr-Lys(Ac)-D-Leu)
SMILES: [C@@H]1(C(=O)N[C@H](C(N[C@@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(=O)N1)CCC(=O)O)C(C)O)=O)CCC(O)=O)=O)CO)=O)CC(C)C)=O)CC(C)C)=O)CCCCNC(=O)C)C(O)C
Compound: 2-hydroxyestrone 3-O-(beta-D-glucuronide)
SMILES: C1[C@]2([C@]3([C@@](C4=C(C=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C(=C4)O)CC3)(CC[C@@]2(C(=O)C1)C)[H])[H])[H]
Compound: cyclo(Leu-Ser-Glu-Thr-Glu-Thr-Lys-D-Leu)
SMILES: [C@@H]1(C(=O)N[C@H](C(N[C@@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(=O)N1)CCC(=O)O)C(C)O)=O)CCC(O)=O)=O)CO)=O)CC(C)C)=O)CC(C)C)=O)CCCCN)C(O)C
Compound: cyclo(Leu-Ser-Glu-Thr-Lys-Thr-D-Leu)
SMILES: C1(N[C@@H](CO)C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@@H](C(C)O)C(=O)N[C@@H](C(N[C@H]1CC(C)C)=O)CC(C)C)=O)CCCCN)=O)C(C)O)=O)CCC(O)=O)=O)=O
Compound: CDP-alpha-D-glucose(2-)
SMILES: C=1N(C(N=C(C1)N)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)(=O)[O-])(=O)[O-]
Compound: cyclo(Leu-Ser-Glu-Thr-Tyr(SO3H)-Thr-Lys-D-Leu)
SMILES: N1[C@H](C(N[C@@H](CCCCN)C(N[C@@H](C(=O)N[C@@H](CC(C)C)C(N[C@@H](CO)C(=O)N[C@H](C(N[C@H](C(N[C@H](C1=O)CC=2C=CC(=CC2)OS(=O)(=O)O)=O)C(C)O)=O)CCC(=O)O)=O)CC(C)C)=O)=O)C(O)C
Compound: cyclo(Leu-Ser-Glu-Thr-Tyr-Thr-Lys-D-Leu)
SMILES: N1[C@H](C(N[C@@H](CCCCN)C(N[C@@H](C(=O)N[C@@H](CC(C)C)C(N[C@@H](CO)C(=O)N[C@H](C(N[C@H](C(N[C@H](C1=O)CC=2C=CC(=CC2)O)=O)C(C)O)=O)CCC(=O)O)=O)CC(C)C)=O)=O)C(O)C
Compound: TDP-alpha-D-glucose(2-)
SMILES: C=1N(C(NC(C1C)=O)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)(=O)[O-])(=O)[O-]
Compound: 5-dehydro-L-gluconic acid
SMILES: O[C@H]([C@@H](O)C(=O)CO)[C@H](O)C(O)=O
Compound: ethyl 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoate
SMILES: C1=C(N=C2C(=N1)C=C(C=C2)Cl)OC3=CC=C(C=C3)OC(C(OCC)=O)C
Compound: quizalofop-P-ethyl
SMILES: C1=C(N=C2C(=N1)C=C(C=C2)Cl)OC3=CC=C(C=C3)O[C@@H](C(OCC)=O)C
Compound: (S)-quizalofop-ethyl
SMILES: C1=C(N=C2C(=N1)C=C(C=C2)Cl)OC3=CC=C(C=C3)O[C@H](C(OCC)=O)C
Compound: tetrahydrofurfuryl alcohol
SMILES: OCC1CCCO1
Compound: N-carbamoyl-L-methionine
SMILES: C(SC)C[C@@H](C(=O)O)NC(=O)N
Compound: cyanomethyl 2,3,4,6-tetra-O-acetyl-1-thio-alpha-D-mannoside
SMILES: [C@H]1([C@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(C)=O)OC(C)=O)OC(C)=O)SCC#N
Compound: N-carbamoyl-D-methionine
SMILES: C(SC)C[C@H](C(=O)O)NC(=O)N
Compound: cyanomethyl 2,3,5-tri-O-acetyl-alpha-D-arabinofuranosyl-(1->6)-2,3,4-tri-O-acetyl-1-thio-alpha-D-mannopyranoside
SMILES: [C@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2O[C@@H]([C@H]([C@@H]2OC(C)=O)OC(C)=O)COC(C)=O)OC(C)=O)OC(C)=O)OC(C)=O)SCC#N
Compound: cyanomethyl 2,3,4,6-tetra-O-acetyl-alpha-D-mannopyranosyl-(1->6)-2,3,4-tri-O-acetyl-1-thio-alpha-D-mannopyranoside
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)COC(C)=O)OC(C)=O)OC(C)=O)OC(=O)C)OC(C)=O)OC(C)=O)OC(C)=O)SCC#N
Compound: 2-imino-2-methoxyethyl 1-thio-alpha-D-mannopyranoside
SMILES: [C@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)SCC(OC)=N
Compound: 2-hydroxyestrone 2-O-(beta-D-glucuronide)
SMILES: C1[C@]2([C@]3([C@@](C4=C(C=C(O)C(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)CC3)(CC[C@@]2(C(=O)C1)C)[H])[H])[H]
Compound: 2-imino-2-methoxyethyl alpha-D-arabinofuranosyl-(1->6)-1-thio-alpha-D-mannopyranoside
SMILES: [C@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O)CO)O)O)O)SCC(OC)=N
Compound: 2-imino-2-methoxyethyl alpha-D-mannopyranosyl-(1->6)-1-thio-alpha-D-mannopyranoside
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)O)O)O)O)SCC(OC)=N
Compound: 4-hydroxyestrone 3-O-(beta-D-glucuronide)
SMILES: C1[C@]2([C@]3([C@@](C4=C(C(=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C=C4)O)CC3)(CC[C@@]2(C(=O)C1)C)[H])[H])[H]
Compound: 4-hydroxyestrone 4-O-(beta-D-glucuronide)
SMILES: [C@H]1([C@H]([C@@H]([C@H]([C@@H](O1)OC=2C3=C([C@@]4([C@]([C@]5([C@@](C(=O)CC5)(CC4)C)[H])(CC3)[H])[H])C=CC2O)O)O)O)C(=O)O
Compound: 4-methoxyestrone 3-O-(beta-D-glucuronide)
SMILES: C1[C@]2([C@]3([C@@](C4=C(C(=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C=C4)OC)CC3)(CC[C@@]2(C(=O)C1)C)[H])[H])[H]
Compound: 4-methoxy-17beta-estradiol 3-O-(beta-D-glucuronide)
SMILES: C1[C@]2([C@]3([C@@](C4=C(C(=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C=C4)OC)CC3)(CC[C@@]2([C@@H](O)C1)C)[H])[H])[H]
Compound: alpha-O-salicyloylsalicin
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@H]1OC2=C(COC(=O)C3=C(C=CC=C3)O)C=CC=C2)CO
Compound: 1,3-dichloropropane
SMILES: ClCCCCl
Compound: 5-amino-1-(5-phosphonato-beta-D-ribosyl)imidazol-3-ium
SMILES: O1[C@@H]([C@H]([C@H]([C@@H]1N2C(=C[NH+]=C2)N)O)O)COP(=O)([O-])[O-]
Compound: purpurein
SMILES: O([C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1OC(/C=C/C2=CC=C(C=C2)O)=O)O)O)CO)C3CCCCC3O
Compound: 19-hydroxyprostaglandin I2(1-)
SMILES: O1/C(/C[C@]2([C@@]1(C[C@H]([C@@H]2/C=C/[C@H](CCCC(C)O)O)O)[H])[H])=C\CCCC([O-])=O
Compound: 19-hydroxythromboxane A2(1-)
SMILES: C1[C@H]2[C@@H]([C@H](O[C@@H]1O2)/C=C/[C@H](CCCC(C)O)O)C/C=C\CCCC(=O)[O-]
Compound: 18-hydroxythromboxane A2(1-)
SMILES: C1[C@H]2[C@@H]([C@H](O[C@@H]1O2)/C=C/[C@H](CCC(CC)O)O)C/C=C\CCCC([O-])=O
Compound: beta-Asp-Arg zwitterion
SMILES: [NH3+][C@H](C(=O)[O-])CC(N[C@@H](CCCNC(=[NH2+])N)C([O-])=O)=O
Compound: 2,3-dihydroxybenzoic acid 3-O-beta-D-glucoside
SMILES: C=1C=CC(O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)=C(C1C(O)=O)O
Compound: 1-hydroxy-2-piperidinone
SMILES: ON1CCCCC1=O
Compound: (2E)-2-ethylidene-4-hydroxy-5-methyl-3(2H)-furanone
SMILES: C1(=C(O/C(/C1=O)=C/C)C)O
Compound: 2-ethyl-4-hydroxy-5-methyl-3(2H)-furanone
SMILES: C1(=C(OC(C1=O)CC)C)O
Compound: 3-(1-methylpyrrolidin-2-yl)pyridine
SMILES: C=1C=C(C2N(CCC2)C)C=NC1
Compound: 2-bromophenyl 2,4-dibromophenyl ether
SMILES: O(C=1C=CC=CC1Br)C=2C(=CC(=CC2)Br)Br
Compound: (5Z,8S,9S,11Z,14Z)-8,9-dihydroxyicosatrienoate
SMILES: C(CCC)C/C=C\C/C=C\C[C@@H]([C@H](C/C=C\CCCC([O-])=O)O)O
Compound: (5Z,8Z,11Z,14R,15R)-14,15-dihydroxyicosatrienoate
SMILES: C(CCC)C[C@H]([C@@H](C/C=C\C/C=C\C/C=C\CCCC([O-])=O)O)O
Compound: (5Z,8Z,11R,12R,14Z)-11,12-dihydroxyicosatrienoate
SMILES: C(CCC)C/C=C\C[C@H]([C@@H](C/C=C\C/C=C\CCCC([O-])=O)O)O
Compound: (5Z,8Z,11S,12S,14Z)-11,12-dihydroxyicosatrienoate
SMILES: C(CCC)C/C=C\C[C@@H]([C@H](C/C=C\C/C=C\CCCC([O-])=O)O)O
Compound: (5Z,8Z,11Z,14S,15S)-14,15-dihydroxyicosatrienoate
SMILES: C(CCC)C[C@@H]([C@H](C/C=C\C/C=C\C/C=C\CCCC([O-])=O)O)O
Compound: N-acetyl-alpha-D-hexosamine 1-phosphate(2-)
SMILES: C1(C(C([C@@H](CO)O[C@@H]1OP(=O)([O-])[O-])O)O)NC(=O)C
Compound: (5Z,8R,9R,11Z,14Z)-8,9-dihydroxyicosatrienoate
SMILES: C(CCC)C/C=C\C/C=C\C[C@H]([C@@H](C/C=C\CCCC([O-])=O)O)O
Compound: Z-DEVD-FMK
SMILES: N([C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(CF)=O)CC(=O)OC)=O)C(C)C)=O)CCC(OC)=O)=O)CC(OC)=O)C(OCC=1C=CC=CC1)=O
Compound: 5-(N-methyl-N-propyl)amiloride
SMILES: N1=C(C(=NC(=C1Cl)N(C)CCC)N)C(=O)NC(N)=N
Compound: 1-(5-fluoropentyl)-3-(2-iodobenzoyl)indole
SMILES: N1(C=C(C2=C1C=CC=C2)C(=O)C3=C(C=CC=C3)I)CCCCCF
Compound: lactogangliotetraosylceramide
SMILES: C([C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)O[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)NC(=O)C)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O
Compound: alpha-D-mannosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol
SMILES: O(P(OP(O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)NC(=O)C)(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: 5alpha-androstane-3beta,17beta-diol 17-O-(beta-D-glucuronide)
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@]2(C[C@H](C1)O)[H])[H])(CC[C@@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)[H])C)[H])C
Compound: 5alpha-dihydrotestosterone sulfate
SMILES: [C@@H]1(OS(O)(=O)=O)[C@]2(CC[C@]3([C@]([C@@]2(CC1)[H])(CC[C@@]4([C@@]3(CCC(C4)=O)C)[H])[H])[H])C
Compound: N(1),N(8)-bis(caffeoyl)spermidine
SMILES: OC1=CC=C(\C=C\C(=O)NCCCNCCCCNC(=O)\C=C\C2=CC(O)=C(O)C=C2)C=C1O
Compound: N-caffeoylspermidine
SMILES: C=1(C=C(C(=CC1)O)O)/C=C/C(NCCCNCCCCN)=O
Compound: (3beta,5alpha,17beta)-3-hydroxyandrostan-17-yl sulfate
SMILES: [C@@H]1(OS(O)(=O)=O)[C@]2(CC[C@]3([C@]([C@@]2(CC1)[H])(CC[C@@]4([C@@]3(CC[C@@H](C4)O)C)[H])[H])[H])C
Compound: dotarizine
SMILES: C1CN(CCN1CCCC2(C3=CC=CC=C3)OCCO2)C(C4=CC=CC=C4)C5=CC=CC=C5
Compound: dTDP-4-formamido-4,6-dideoxy-alpha-D-glucose(2-)
SMILES: [C@@H]1(N2C(NC(=O)C(=C2)C)=O)O[C@H](COP(OP(O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)NC([H])=O)C)(=O)[O-])(=O)[O-])[C@H](C1)O
Compound: 4-bromophenyl 2,4-dibromophenyl ether
SMILES: O(C=1C=CC(=CC1Br)Br)C=2C=CC(=CC2)Br
Compound: 10-epi-juneol
SMILES: C1CCC([C@]2([C@@]1(CC[C@H]([C@@H]2O)C(C)C)C)[H])=C
Compound: 2,4-dibromophenyl 3,4-dibromophenyl ether
SMILES: O(C=1C=CC(=CC1Br)Br)C=2C=CC(=C(C2)Br)Br
Compound: (3E,7E)-dolathalia-3,7,11-triene
SMILES: C\C1=C/CC2(C)CCC(C)(C)C=C2CC\C(C)=C\CC1
Compound: 7-epi-alpha-eudesmol
SMILES: C1CC=C([C@]2([C@]1(CC[C@@H](C2)C(C)(C)O)C)[H])C
Compound: (+)-4-epi-cubebol
SMILES: C1C[C@@H]([C@@]2([C@@]3([C@H]1C)CC[C@@]([C@@]23[H])(O)C)[H])C(C)C
Compound: tau-cadinol
SMILES: O[C@@]1([C@]2([C@]([C@@H](CC1)C(C)C)(C=C(CC2)C)[H])[H])C
Compound: (2E,6E)-hedycaryol
SMILES: C\C1=C/CC\C(C)=C\C[C@@H](CC1)C(C)(C)O
Compound: (2Z,6E)-hedycaryol
SMILES: C\C1=C/CC\C(C)=C/C[C@@H](CC1)C(C)(C)O
Compound: (-)-10-epi-cubebol
SMILES: C1C[C@H]([C@]2([C@]3([C@H]1C)CC[C@@]([C@]23[H])(O)C)[H])C(C)C
Compound: sesterfisherol
SMILES: [H][C@@]12CC[C@H](C)[C@@]3([H])C[C@@]4(C)CC[C@H](C(C)C)[C@]4([H])C[C@]3(O)\C(C)=C1\CC[C@H]2C
Compound: beta-thujene
SMILES: C=1C2(CC2C(C1)C)C(C)C
Compound: stellata-2,6,19-triene
SMILES: [H][C@]12CC[C@]3(C)C\C=C(C)\CC\C=C(C)\CC[C@@]3([H])[C@]1(C)CC[C@@H]2C(C)=C
Compound: guaia-4,6-diene
SMILES: C=12C(CCC1C)C(CCC(=C2)C(C)C)C
Compound: pseudolaratriene
SMILES: [C@@]12([C@@]([C@@](CC1)(/C(=C\CC=C(C)C)/C)[H])(CCC(=CC2)C)[H])C
Compound: selina-4(15),7(11)-diene
SMILES: C1CCC([C@]2([C@]1(CCC(C2)=C(C)C)C)[H])=C
Compound: 2,4,5-trihydroxyphenylacetic acid
SMILES: C1=C(C(=CC(=C1CC(=O)O)O)O)O
Compound: 2,4,5-trihydroxyphenylacetate
SMILES: C1=C(C(=CC(=C1CC(=O)[O-])O)O)O
Compound: coelenterazine h dioxetanone
SMILES: C=1(C=CC(=CC1)O)C=2C=NC(=C(N2)CC=3C=CC=CC3)NC4(CC5=CC=CC=C5)C(OO4)=O
Compound: 2,4-dibromophenyl 2,3,4-tribromophenyl ether
SMILES: O(C=1C=CC(=C(C1Br)Br)Br)C=2C=CC(=CC2Br)Br
Compound: 2,4-dibromophenyl 2,4,6-tribromophenyl ether
SMILES: O(C=1C(=CC(=CC1Br)Br)Br)C=2C=CC(=CC2Br)Br
Compound: nocamycin I
SMILES: [C@]12([C@@H]([C@](O[C@]3(O1)[C@H]([C@H](O[C@]3(CC2=O)C)C)C(=O)OC)([C@H](C)/C=C(\C)/C=C/C(=C/4\C(NCC4=O)=O)/O)[H])C)[H]
Compound: 1,1'-dihydroxyneurosporene
SMILES: C(\CC/C=C(/CCCC(C)(C)O)\C)(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCCC(C)(C)O)\C)\C)\C)/C)/C
Compound: chloroxanthin
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCCC(C)(C)O
Compound: 8-deacetylmatricarin-8-sulfate
SMILES: [C@@]12([C@H](CC(=C3C(C=C([C@@]3([C@H]2OC([C@H]1C)=O)[H])C)=O)C)OS(O)(=O)=O)[H]
Compound: 9-hydroperoxy-12,13-epoxy-10-octadecenoic acid
SMILES: C(CCCCCCCC(/C=C/C1C(CCCCC)O1)OO)(=O)O
Compound: 9S,10S,11R-trihydroxy-12Z-octadecenoic acid
SMILES: C(O)(=O)CCCCCCC[C@@H]([C@@H]([C@@H](/C=C\CCCCC)O)O)O
Compound: 6E,9E-octadecadienoic acid
SMILES: C(O)(=O)CCCC/C=C/C/C=C/CCCCCCCC
Compound: PI(18:3(6Z,9Z,12Z)/0:0)
SMILES: [C@](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)(COP(O[C@H]1C(C(C([C@H](C1O)O)O)O)O)(O)=O)(O)[H]
Compound: 2,3,4-tris-O-[(4-hydroxyphenyl)acetyl]-beta-D-glucopyranose
SMILES: [C@@H]1([C@@H]([C@H](O[C@H]([C@@H]1OC(CC=2C=CC(=CC2)O)=O)O)CO)OC(CC=3C=CC(=CC3)O)=O)OC(CC=4C=CC(=CC4)O)=O
Compound: perfluorooctanesulfonamide
SMILES: C(C(C(C(C(C(C(C(S(N)(=O)=O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)(F)F
Compound: 1-(1Z-octadecenyl)-sn-glycero-3-phospho-(N-hexadecanoyl)ethanolamine
SMILES: P(OC[C@@H](CO/C=C\CCCCCCCCCCCCCCCC)O)(=O)(OCCNC(CCCCCCCCCCCCCCC)=O)O
Compound: 1-(1Z-octadecenyl)-sn-glycero-3-phospho-(N-oleoyl)ethanolamine
SMILES: P(OC[C@@H](CO/C=C\CCCCCCCCCCCCCCCC)O)(=O)(OCCNC(CCCCCCC/C=C\CCCCCCCC)=O)O
Compound: 1-(1Z-octadecenyl)-sn-glycero-3-phospho-(N-arachidonoyl)ethanolamine
SMILES: P(OC[C@@H](CO/C=C\CCCCCCCCCCCCCCCC)O)(=O)(OCCNC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)O
Compound: 1-(1Z-octadecenyl)-sn-glycero-3-phosphate
SMILES: P(OC[C@@H](CO/C=C\CCCCCCCCCCCCCCCC)O)(=O)(O)O
Compound: 2-[(9S,11R)-epidioxy-(15S)-hydroperoxy-(5Z,13E)-prostadienoyl]-sn-glycero-3-phosphoethanolamine zwitterion
SMILES: P(=O)([O-])(OCC[NH3+])OC[C@@H](CO)OC(CCC/C=C\C[C@H]1[C@@H]2C[C@H]([C@@H]1/C=C/[C@H](CCCCC)OO)OO2)=O
Compound: 2-[(9S,11R)-epidioxy-(15S)-hydroxy-(5Z,13E)-prostadienoyl]-sn-glycero-3-phosphoethanolamine zwitterion
SMILES: P(=O)([O-])(OCC[NH3+])OC[C@@H](CO)OC(CCC/C=C\C[C@H]1[C@@H]2C[C@H]([C@@H]1/C=C/[C@H](CCCCC)O)OO2)=O
Compound: 2-[(9S,11R)-epidioxy-(15S)-hydroperoxy-(5Z,13E)-prostadienoyl]-sn-glycero-3- phosphocholine
SMILES: P(=O)([O-])(OCC[N+](C)(C)C)OC[C@@H](CO)OC(CCC/C=C\C[C@H]1[C@@H]2C[C@H]([C@@H]1/C=C/[C@H](CCCCC)OO)OO2)=O
Compound: 2-[(9S,11R)-epidioxy-(15S)-hydroxy-(5Z,13E)-prostadienoyl]-sn-glycero-3- phosphocholine
SMILES: P(=O)([O-])(OCC[N+](C)(C)C)OC[C@@H](CO)OC(CCC/C=C\C[C@H]1[C@@H]2C[C@H]([C@@H]1/C=C/[C@H](CCCCC)O)OO2)=O
Compound: (S)-6-acetamido-3-aminohexanoic acid
SMILES: OC(=O)C[C@H](CCCNC(=O)C)N
Compound: 2-palmitoleoyl-sn-glycero-3-phospho-D-myo-inositol
SMILES: [C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)OP(OC[C@@H](CO)OC(CCCCCCC/C=C\CCCCCC)=O)(=O)O)O
Compound: alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol
SMILES: O(P(OP(O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)NC(=O)C)(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: 16(S)-HETE
SMILES: O=C(CCC/C=C\C/C=C\C/C=C\C/C=C\[C@H](CCCC)O)O
Compound: leukotriene C4 methyl ester
SMILES: C(/C=C\CCCCC)\C=C/C=C/C=C/[C@H]([C@@H](O)CCCC(=O)OC)SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(NCC(=O)O)=O
Compound: 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylbenzoic acid
SMILES: C(O)(C1=C(C=CC(=C1)C)C2=NC(C(N2)=O)(C(C)C)C)=O
Compound: 6-[(4R)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]-m-toluic acid
SMILES: C(O)(C1=C(C=CC(=C1)C)C2=N[C@@](C(N2)=O)(C(C)C)C)=O
Compound: 6-[(4S)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]-m-toluic acid
SMILES: C(O)(C1=C(C=CC(=C1)C)C2=N[C@](C(N2)=O)(C(C)C)C)=O
Compound: methyl 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylbenzoate
SMILES: C(OC)(C1=C(C=CC(=C1)C)C2=NC(C(N2)=O)(C(C)C)C)=O
Compound: methyl 6-[(4R)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]-m-toluate
SMILES: C(OC)(C1=C(C=CC(=C1)C)C2=N[C@@](C(N2)=O)(C(C)C)C)=O
Compound: methyl 6-[(4S)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]-m-toluate
SMILES: C(OC)(C1=C(C=CC(=C1)C)C2=N[C@](C(N2)=O)(C(C)C)C)=O
Compound: rac-6-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-p-toluic acid
SMILES: C(O)(C1=C(C=C(C=C1)C)C2=NC(C(N2)=O)(C(C)C)C)=O
Compound: leukotriene E4 methyl ester
SMILES: C(/C=C\CCCCC)/C=C\C=C\C=C\[C@H]([C@@H](O)CCCC(=O)OC)SC[C@H](N)C(=O)O
Compound: methyl 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-4-methylbenzoate
SMILES: C(OC)(C1=C(C=C(C=C1)C)C2=NC(C(N2)=O)(C(C)C)C)=O
Compound: (13S)-hydroxy-(14S,15S)-epoxy-(5Z,8Z,11Z)-icosatrienoic acid
SMILES: O=C(CCC/C=C\C/C=C\C/C=C\[C@@H]([C@H]1[C@H](CCCCC)O1)O)O
Compound: 13-hydroxy-(14R,15S)-epoxy-(5Z,8Z,11Z)-icosatrienoic acid
SMILES: O=C(CCC/C=C\C/C=C\C/C=C\C([C@@H]1[C@H](CCCCC)O1)O)O
Compound: 13,14,15-trihydroxy-(5Z,8Z,11Z)-icosatrienoic acid
SMILES: O=C(CCC/C=C\C/C=C\C/C=C\C(C(C(CCCCC)O)O)O)O
Compound: 17alpha-hydroxy-C21-steroid
SMILES: C1CCCC2C1(C3C(CC2)C4C(CC3)([C@](CC4)(CC)O)C)C
Compound: 21-hydroxy-C21-steroid
SMILES: C1CCCC2C1(C3C(CC2)C4C(CC3)(C(CC4)CCO)C)C
Compound: 11,12,15-trihydroxy-(5Z,8Z,13E)-icosatrienoic acid
SMILES: O=C(CCC/C=C\C/C=C\CC(C(/C=C/C(CCCCC)O)O)O)O
Compound: 1,2-di-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphoethanolamine zwitterion
SMILES: C(C[NH3+])OP(=O)([O-])OC[C@H](OC(CCCCCCC/C=C\CCCCCC)=O)COC(=O)CCCCCCC/C=C\CCCCCC
Compound: 13-hydroxy-14,15-epoxy-(5Z,8Z,11Z)-icosatrienoic acid
SMILES: O=C(CCC/C=C\C/C=C\C/C=C\C(C1C(CCCCC)O1)O)O
Compound: 11 hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid
SMILES: O=C(CCC/C=C\C/C=C\CC(/C=C/[C@@H]1[C@H](CCCCC)O1)O)O
Compound: D-tagatopyranose 1-phosphate(2-)
SMILES: C1OC(COP([O-])(=O)[O-])([C@H]([C@H]([C@@H]1O)O)O)O
Compound: fomesafen(1-)
SMILES: C1=C(C=C(C(=C1)OC2=CC=C(C(=C2)C(=O)[N-]S(C)(=O)=O)[N+]([O-])=O)Cl)C(F)(F)F
Compound: fomesafen-sodium
SMILES: C1=C(C=C(C(=C1)OC2=CC=C(C(=C2)C(=O)[N-]S(C)(=O)=O)[N+]([O-])=O)Cl)C(F)(F)F.[Na+]
Compound: (+)-(2S,3R,9R)-pristinol
SMILES: [H][C@@]12CC(C)(C)C[C@@H](O)C\C(C)=C1\CC[C@H]2C
Compound: nezukol
SMILES: C1CCC([C@]2([C@]1([C@@]3([C@@](CC2)(C[C@@](CC3)(C)C=C)O)[H])C)[H])(C)C
Compound: 5-hydroxy-alpha-gurjunene
SMILES: [C@]12(CC[C@H]([C@@]3(C([C@@]1(C2(C)C)[H])(C(CC3)C)O)[H])C)[H]
Compound: Asp-Tyr-Met-Gly-Trp-Met-Asp-Phe-NH2
SMILES: N(C([C@@H](N)CC(O)=O)=O)[C@@H](CC1=CC=C(O)C=C1)C(N[C@@H](CCSC)C(NCC(N[C@@H](CC2=CNC3=C2C=CC=C3)C(N[C@@H](CCSC)C(N[C@@H](CC(=O)O)C(N[C@@H](CC4=CC=CC=C4)C(N)=O)=O)=O)=O)=O)=O)=O
Compound: sulfanegen
SMILES: S1C(CSC(C1)(O)C(O)=O)(C(O)=O)O
Compound: pApA(3-)
SMILES: O(C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N2C=NC3=C(N=CN=C32)N)P(O[C@@H]4[C@H](O[C@H]([C@@H]4O)N5C=NC6=C(N=CN=C65)N)COP(=O)([O-])[O-])(=O)[O-]
Compound: beta-D-Glcp-(1->3)-6-deoxy-alpha-L-Talp-(1->3)-beta-D-GlcpO[CH2]5NH2
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)C)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)OCCCCCN)O)O
Compound: beta-D-Glcp-(1->3)-6-deoxy-alpha-L-Talp2Ac-(1->3)-beta-D-GlcpO[CH2]5NH2
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)C)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)OCCCCCN)O)OC(=O)C
Compound: beta-D-Glcp-(1->3)-6-deoxy-alpha-L-Talp2Me-(1->3)-beta-D-GlcpO[CH2]5NH2
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)C)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)OCCCCCN)O)OC
Compound: aspirin-triggered resolvin D1
SMILES: C(CC/C=C\C[C@@H]([C@@H](/C=C/C=C/C=C\C=C\[C@@H](C/C=C\CC)O)O)O)(O)=O
Compound: beta-D-Glcp-(1->3)-6-deoxy-alpha-L-Talp4Ac2Me-(1->3)-beta-D-GlcpO[CH2]5NH2
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]2OC(C)=O)C)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)OCCCCCN)O)OC
Compound: beta-D-Glcp-(1->3)-6-deoxy-alpha-L-Talp2,4Ac2-(1->3)-beta-D-GlcpO[CH2]5NH2
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]2OC(C)=O)C)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)OCCCCCN)O)OC(C)=O
Compound: 6-deoxy-alpha-L-Talp2Ac-(1->3)-beta-D-GlcpO[CH2]5NH2
SMILES: O[C@H]1[C@H]([C@@H](O[C@H]([C@H]1O)C)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)CO)OCCCCCN)O)OC(C)=O
Compound: p-Glu-Arg-Pro-Arg-Leu-Ser-His-Lys-Gly-Pro-Met-Pro-Phe
SMILES: N([C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)NCC(N1[C@@H](CCC1)C(=O)N[C@H](C(N2[C@@H](CCC2)C(=O)N[C@H](C(O)=O)CC=3C=CC=CC3)=O)CCSC)=O)CCCCN)=O)CC=4N=CNC4)=O)CO)=O)CC(C)C)CCCNC(=N)N)C(=O)[C@H]5N(C([C@@H](NC([C@H]6NC(CC6)=O)=O)CCCNC(=N)N)=O)CCC5
Compound: 6-deoxy-alpha-L-Talp2,4Ac2-(1->3)-beta-D-GlcpO[CH2]5NH2
SMILES: O[C@H]1[C@H]([C@@H](O[C@H]([C@H]1OC(C)=O)C)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)CO)OCCCCCN)O)OC(C)=O
Compound: (6E,8Z,11Z)-5-oxoicosatrienoic acid
SMILES: C(CCC(O)=O)C(/C=C/C=C\C/C=C\CCCCCCCC)=O
Compound: (2R,5S)-2,5-diaminohexanoic acid
SMILES: OC([C@@H](CC[C@H](C)N)N)=O
Compound: 1,2-dihexanoyl-sn-glycero-3-phosphocholine
SMILES: P(OC[C@@H](COC(CCCCC)=O)OC(=O)CCCCC)(=O)(OCC[N+](C)(C)C)[O-]
Compound: 1,2-diheptanoyl-sn-glycero-3-phosphocholine
SMILES: P(OC[C@@H](COC(CCCCCC)=O)OC(=O)CCCCCC)(=O)(OCC[N+](C)(C)C)[O-]
Compound: 19-hydroxyleukotriene B4
SMILES: C([C@H](/C=C/C=C/C=C\[C@H](CCCC(O)=O)O)O)/C=C\CCCC(C)O
Compound: 1-hexanoyl-2-heptanoyl-sn-glycero-3-phosphocholine
SMILES: P(OC[C@@H](COC(CCCCC)=O)OC(=O)CCCCCC)(=O)(OCC[N+](C)(C)C)[O-]
Compound: 1-heptanoyl-2-hexanoyl-sn-glycero-3-phosphocholine
SMILES: P(OC[C@@H](COC(CCCCCC)=O)OC(=O)CCCCC)(=O)(OCC[N+](C)(C)C)[O-]
Compound: 1-hexadecanoyl-2-heptanoyl-sn-glycero-3-phosphocholine
SMILES: C(C[N+](C)(C)C)OP(OC[C@@H](COC(CCCCCCCCCCCCCCC)=O)OC(=O)CCCCCC)(=O)[O-]
Compound: 1-heptanoyl-2-hexadecanoyl-sn-glycero-3-phosphocholine
SMILES: C(C[N+](C)(C)C)OP(OC[C@@H](COC(CCCCCC)=O)OC(=O)CCCCCCCCCCCCCCC)(=O)[O-]
Compound: 18-hydroxyleukotriene B4
SMILES: C([C@H](/C=C/C=C/C=C\[C@H](CCCC(O)=O)O)O)/C=C\CCC(CC)O
Compound: (13R)-S-glutathionyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid
SMILES: N[C@@H](CCC(=O)N[C@H](C(=O)NCC(=O)O)CS[C@H](/C=C/C=C/C=C\C/C=C\CCC(O)=O)[C@H](C/C=C\C/C=C\CC)O)C(=O)O
Compound: N-benzyl-2-[4-fluoro-3-(trifluoromethyl)phenoxy]butanamide
SMILES: C(C(CC)OC1=CC(=C(C=C1)F)C(F)(F)F)(NCC2=CC=CC=C2)=O
Compound: (R)-beflubutamid
SMILES: C([C@@H](CC)OC1=CC(=C(C=C1)F)C(F)(F)F)(NCC2=CC=CC=C2)=O
Compound: (S)-beflubutamid
SMILES: C([C@H](CC)OC1=CC(=C(C=C1)F)C(F)(F)F)(NCC2=CC=CC=C2)=O
Compound: (13R)-S-cysteinylglycinyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid
SMILES: N[C@H](C(=O)NCC(=O)O)CS[C@H](/C=C/C=C/C=C\C/C=C\CCC(O)=O)[C@H](C/C=C\C/C=C\CC)O
Compound: beta-D-GlcpNAc-(1->4)-alpha-D-Galp-(1->3)-D-Galp
SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(C)=O)O[C@@H]2[C@@H]([C@H]([C@H](O[C@@H]2CO)O[C@@H]3[C@H](C(O[C@@H]([C@@H]3O)CO)O)O)O)O
Compound: (13R)-S-cysteinyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid
SMILES: N[C@H](C(=O)O)CS[C@H](/C=C/C=C/C=C\C/C=C\CCC(O)=O)[C@H](C/C=C\C/C=C\CC)O
Compound: beta-D-GlcpNAc-(1->4)-D-Galp
SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(C)=O)O[C@@H]2[C@@H]([C@H](C(O[C@@H]2CO)O)O)O
Compound: 1-octadecanoyl-2-pentanoyl-sn-glycero-3-phosphocholine
SMILES: P(OC[C@@H](COC(CCCCCCCCCCCCCCCCC)=O)OC(=O)CCCC)(=O)(OCC[N+](C)(C)C)[O-]
Compound: 1-octadecanoyl-2-hexanoyl-sn-glycero-3-phosphocholine
SMILES: P(OC[C@@H](COC(CCCCCCCCCCCCCCCCC)=O)OC(=O)CCCCC)(=O)(OCC[N+](C)(C)C)[O-]
Compound: 1-octadecanoyl-2-octanoyl-sn-glycero-3-phosphocholine
SMILES: P(OC[C@@H](COC(CCCCCCCCCCCCCCCCC)=O)OC(=O)CCCCCCC)(=O)(OCC[N+](C)(C)C)[O-]
Compound: 1-octadecanoyl-2-nonanoyl-sn-glycero-3-phosphocholine
SMILES: P(OC[C@@H](COC(CCCCCCCCCCCCCCCCC)=O)OC(=O)CCCCCCCC)(=O)(OCC[N+](C)(C)C)[O-]
Compound: 1-octadecanoyl-2-dodecanoyl-sn-glycero-3-phosphocholine
SMILES: P(OC[C@@H](COC(CCCCCCCCCCCCCCCCC)=O)OC(=O)CCCCCCCCCCC)(=O)(OCC[N+](C)(C)C)[O-]
Compound: 1,2-dihexanoyl-sn-glycero-3-phosphoethanolamine zwitterion
SMILES: C(C[NH3+])OP(OC[C@@H](COC(CCCCC)=O)OC(=O)CCCCC)(=O)[O-]
Compound: 1-heptanoyl-2-hexanoyl-sn-glycero-3-phosphoethanolamine zwitterion
SMILES: C(C[NH3+])OP(OC[C@@H](COC(CCCCCC)=O)OC(=O)CCCCC)(=O)[O-]
Compound: 1,2-diheptadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion
SMILES: P(OC[C@@H](COC(CCCCCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCCCCC)=O)(=O)(OCC[NH3+])[O-]
Compound: ent-atiserene
SMILES: C1CCC([C@@]2([C@@]1([C@]3([C@]4(CC2)CC([C@H](C3)CC4)=C)[H])C)[H])(C)C
Compound: N-hexadecanoyl-1,2-diheptadecanoyl-sn-glycero-3-phosphoethanolamine(1-)
SMILES: N(C(CCCCCCCCCCCCCCC)=O)CCOP(OC[C@@H](COC(CCCCCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCCCCC)=O)(=O)[O-]
Compound: CDP-D-ribulose
SMILES: O(P(OP(OC[C@H]([C@H](C(CO)=O)O)O)(=O)O)(=O)O)C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N2C(N=C(C=C2)N)=O
Compound: N-oleoyl-1,2-diheptadecanoyl-sn-glycero-3-phosphoethanolamine(1-)
SMILES: N(CCOP(OC[C@@H](COC(CCCCCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCCCCC)=O)(=O)[O-])C(=O)CCCCCCC/C=C\CCCCCCCC
Compound: ent-copal-8-ol diphosphate(3-)
SMILES: [C@@H]1(CC/C(/C)=C/COP(OP(=O)([O-])[O-])(=O)[O-])[C@](CC[C@]2([C@@]1(C)CCCC2(C)C)[H])(O)C
Compound: (13R)-epi-8,13-epoxylabd-14-ene
SMILES: CC1(CCC[C@]2(C)[C@]1([H])CC[C@@]3(O[C@@](CC[C@@]23[H])(C)C=C)C)C
Compound: CDP-D-ribose
SMILES: O(P(OP(OC[C@H]([C@H]([C@H](C([H])=O)O)O)O)(=O)O)(=O)O)C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N2C(N=C(C=C2)N)=O
Compound: beta-geranylfarnesene
SMILES: CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CCC(C=C)=C)/C)/C)/C)C
Compound: beta-hexaprene
SMILES: CC(=CCC/C(/C)=C/CC/C(=C/CC/C(=C/CC/C(=C/CCC(C=C)=C)/C)/C)/C)C
Compound: beta-heptaprene
SMILES: C(/C(=C/CC/C(/C)=C/CC/C(=C/CC/C(=C/CC/C(=C/CCC(C=C)=C)/C)/C)/C)/C)CC=C(C)C
Compound: N-acetyl-alpha-D-muramic acid 1-phosphate
SMILES: [C@@H]1(OP(=O)(O)O)[C@H](NC(=O)C)[C@@H](O[C@@H](C(O)=O)C)[C@@H]([C@H](O1)CO)O
Compound: peregrinol diphosphate(3-)
SMILES: [C@@]1(CC/C(/C)=C/COP(OP(=O)([O-])[O-])(=O)[O-])([C@@H](CC[C@@]2([C@]1(C)CCCC2(C)C)[H])C)O
Compound: 9,13(R)-epoxylabd-14-ene
SMILES: C1CCC([C@]2([C@]1([C@@]3([C@@H](CC2)C)O[C@@](CC3)(C)C=C)C)[H])(C)C
Compound: (13R)-manoyl oxide
SMILES: CC1(CCC[C@@]2(C)[C@@]1([H])CC[C@]3(O[C@@](CC[C@@]23[H])(C)C=C)C)C
Compound: oridonin
SMILES: [C@@H]1(CCC([C@@]2([C@]13[C@H]4[C@@]5([C@@]([C@H]2O)(OC3)O)[C@@H]([C@@](CC4)(C(C5=O)=C)[H])O)[H])(C)C)O
Compound: 2-hydroxy-7,8-dihydropteroic acid
SMILES: C12=C(NCC(=N1)CNC3=CC=C(C(O)=O)C(=C3)O)N=C(N)NC2=O
Compound: 2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoic acid
SMILES: N1=C(N(C(N1C2=C(F)C=C(Cl)C(=C2)CC(C(O)=O)Cl)=O)C(F)F)C
Compound: (R)-carfentrazone
SMILES: N1=C(N(C(N1C2=C(F)C=C(Cl)C(=C2)C[C@H](C(O)=O)Cl)=O)C(F)F)C
Compound: (S)-carfentrazone
SMILES: N1=C(N(C(N1C2=C(F)C=C(Cl)C(=C2)C[C@@H](C(O)=O)Cl)=O)C(F)F)C
Compound: rubesanolide D
SMILES: C1CCC([C@]2([C@@]13[C@@]4([C@@]([C@@H](C2)O)(C=C(CC4)C(C)C)OC3=O)[H])[H])(C)C
Compound: ethyl 2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoate
SMILES: N1=C(N(C(N1C2=C(F)C=C(Cl)C(=C2)CC(C(OCC)=O)Cl)=O)C(F)F)C
Compound: (R)-carfentrazone-ethyl
SMILES: N1=C(N(C(N1C2=C(F)C=C(Cl)C(=C2)C[C@H](C(OCC)=O)Cl)=O)C(F)F)C
Compound: (S)-carfentrazone-ethyl
SMILES: N1=C(N(C(N1C2=C(F)C=C(Cl)C(=C2)C[C@@H](C(OCC)=O)Cl)=O)C(F)F)C
Compound: cycloaraneosene
SMILES: [C@@]12(C[C@]3([C@](C(CCC1=C(CC2)C(C)C)=C)(CC[C@H]3C)[H])[H])C
Compound: (13R,14S)-dihydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid
SMILES: C(/C=C/C=C/[C@H]([C@@H](O)C/C=C\C/C=C\CC)O)=C/C/C=C\CCC(O)=O
Compound: (7R,14S)-dihydroxy-(4Z,8E,10E,12Z,16Z,19Z)-docosahexaenoic acid
SMILES: C(CC/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@H](C/C=C\C/C=C\CC)O)(O)=O
Compound: 3-hydroxyhexane-2,5-dione
SMILES: CC(CC(C(C)=O)O)=O
Compound: (9S,10R)-9,10-epoxy-18-hydroxyoctadecanoic acid
SMILES: [C@H]1(CCCCCCCC(=O)O)[C@@H](CCCCCCCCO)O1
Compound: N-(4-oxoglutaryl)-L-cysteinylglycine(2-)
SMILES: [O-]C(CNC([C@@H](NC(CCC(C([O-])=O)=O)=O)CS)=O)=O
Compound: (9R,10S)-9,10-epoxy-18-hydroxyoctadecanoic acid
SMILES: [C@@H]1(CCCCCCCC(=O)O)[C@H](CCCCCCCCO)O1
Compound: (9R,10S)-9,10-epoxyoctadecanoic acid
SMILES: [C@@H]1(CCCCCCCC(=O)O)[C@H](CCCCCCCC)O1
Compound: (9S,10R)-epoxyoctadecanoic acid
SMILES: [C@H]1(CCCCCCCC(=O)O)[C@@H](CCCCCCCC)O1
Compound: 9,10-epoxy-17-hydroxyoctadecanoic acid
SMILES: C1(CCCCCCCC(=O)O)C(CCCCCCC(O)C)O1
Compound: D-sorbitol-(13)C6
SMILES: [13CH2]([13C@H]([13C@H]([13C@H]([13C@H]([13CH2]O)O)O)O)O)O
Compound: 9,10-epoxy-18-hydroxy-(12Z)-octadecenoic acid
SMILES: C1(C(C/C=C\CCCCCO)O1)CCCCCCCC(=O)O
Compound: 2-heptanoyl-sn-glycero-3-phosphocholine
SMILES: P(OC[C@@H](CO)OC(=O)CCCCCC)(=O)(OCC[N+](C)(C)C)[O-]
Compound: D-xylulose 1,5-bisphosphate(4-)
SMILES: O[C@@H]([C@H](O)C(=O)COP([O-])(=O)[O-])COP([O-])(=O)[O-]
Compound: 1-O-hexadecyl-2-(8-carboxyoctanoyl)-sn-glycero-3-phosphocholine(1-)
SMILES: C(=O)(CCCCCCCC([O-])=O)O[C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])COCCCCCCCCCCCCCCCC
Compound: 12,13-epoxy-18-hydroxy-(9Z)-octadecenoic acid
SMILES: C(=C\CC1OC1CCCCCO)\CCCCCCCC(=O)O
Compound: 5,6-epoxy-20-hydroxy-(8Z,11Z,14Z)-icosatrienoic acid
SMILES: C(CCCO)C/C=C\C/C=C\C/C=C\CC1C(CCCC(O)=O)O1
Compound: 8,9-epoxy-20-hydroxy-(5Z,11Z,14Z)-icosatrienoic acid
SMILES: C(CCCO)C/C=C\C/C=C\CC1C(C/C=C\CCCC(O)=O)O1
Compound: 11,12-epoxy-20-hydroxy-(5Z,8Z,14Z)-icosatrienoic acid
SMILES: C(CCCO)C/C=C\CC1C(C/C=C\C/C=C\CCCC(O)=O)O1
Compound: 14,15-epoxy-20-hydroxy-(5Z,8Z,11Z)-icosatrienoic acid
SMILES: C(CCCO)CC1C(C/C=C\C/C=C\C/C=C\CCCC(O)=O)O1
Compound: oxidized Renilla luciferin(1-)
SMILES: C=1(C=CC(=CC1)O)C=2C=NC(=C(N2)CC=3C=CC=CC3)[N-]C(=O)CC=4C=CC=CC4
Compound: 7-oxoresolvin D2
SMILES: C(C/C=C\CC(\C=C\C=C/C=C/C=C/[C@H]([C@H](C/C=C\CC)O)O)=O)C(O)=O
Compound: 16-oxoresolvin D2
SMILES: C(C/C=C\C[C@@H](/C=C/C=C\C=C\C=C\C([C@H](C/C=C\CC)O)=O)O)C(O)=O
Compound: (2Z,10Z)-3-hydroxy-5,17-dioxo-4,5-secoestra-2,10-diene-3-oic acid
SMILES: C1[C@]2([C@]3([C@@](/C(/C(CC3)=O)=C/C=C(\O)/C(=O)O)(CC[C@@]2(C(=O)C1)C)[H])[H])[H]
Compound: pyridinestrone-3-carboxylic acid
SMILES: C1[C@]2([C@]3([C@@](C4=C(N=C(C=C4)C(O)=O)CC3)(CC[C@@]2(C(=O)C1)C)[H])[H])[H]
Compound: pyraflufen
SMILES: C1(=C(C=C(C(=C1)OCC(O)=O)Cl)F)C2=NN(C(=C2Cl)OC(F)F)C
Compound: 2-hydroxyoctanoyl-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(C(CCCCCC)O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: (5S,15S)-dihydroperoxy-(6E,8Z,11Z,13E)-icosatetraenoic acid
SMILES: C(CCC[C@@H](/C=C/C=C\C/C=C\C=C\[C@H](CCCCC)OO)OO)(O)=O
Compound: 2-hydroxydecanoyl-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(C(CCCCCCCC)O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: (5S,6R)-dihydroxy-(7E,9E,11Z,14Z)-icosatetraenoic acid
SMILES: C([C@@H]([C@@H](/C=C/C=C/C=C\C/C=C\CCCCC)O)O)CCC(=O)O
Compound: 2-hydroxyisovaleryl-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(C(C(C)C)O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: 2-hydroxyheptadecanoyl-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(C(CCCCCCCCCCCCCCC)O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: 2-hydroxyicosanoyl-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(C(CCCCCCCCCCCCCCCCCC)O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: 2-hydroxydodecanoyl-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(C(CCCCCCCCCC)O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: 2-hydroxytetradecanoyl-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(CCCCCCCCCCCC)O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: labda-7,13(16),14-triene
SMILES: [C@H]1(CCC(=C)C=C)C(C)=CC[C@@]2([C@]1(C)CCCC2(C)C)[H]
Compound: (12E)-labda-8(17),12,14-triene
SMILES: [C@H]1(C/C=C(\C)/C=C)C(=C)CC[C@@]2([C@]1(C)CCCC2(C)C)[H]
Compound: alpha-onocerin
SMILES: C1C[C@@H](C([C@]2([C@]1([C@H](C(CC2)=C)CC[C@H]3C(CC[C@@]4([C@@]3(CC[C@@H](C4(C)C)O)C)[H])=C)C)[H])(C)C)O
Compound: beta-onocerin
SMILES: C1C[C@@H](C([C@]2([C@]1(C(=C(CC2)C)CCC3=C(CC[C@@]4([C@@]3(CC[C@@H](C4(C)C)O)C)[H])C)C)[H])(C)C)O
Compound: (21S)-21,22-epoxypolypoda-8(26)-13,17-trien-3beta-ol
SMILES: C1C[C@@H](C([C@]2([C@]1([C@H](C(CC2)=C)CC/C=C(/CC/C=C(/CC[C@H]3C(O3)(C)C)\C)\C)C)[H])(C)C)O
Compound: (3S,22S)-2,3:22,23-diepoxy-2,3,22,23-tetrahydrosqualene
SMILES: C(C/C=C(/CC/C=C(/CC[C@H]1C(O1)(C)C)\C)\C)/C=C(/CC/C=C(/CC[C@H]2C(O2)(C)C)\C)\C
Compound: kahweol
SMILES: [C@]123[C@]([H])([C@@]4(C)[C@@](C5=C(C=C4)OC=C5)(CC1)[H])CC[C@H](C2)[C@@](C3)(O)CO
Compound: (-)-kolavenyl diphosphate(3-)
SMILES: [C@@]1(CC/C(/C)=C/COP(OP(=O)([O-])[O-])(=O)[O-])([C@H](C)CC[C@@]2([C@]1([H])CCC=C2C)C)C
Compound: (+)-kolavenyl diphosphate(3-)
SMILES: [C@]1(CC/C(/C)=C/COP(OP(=O)([O-])[O-])(=O)[O-])([C@@H](C)CC[C@]2([C@@]1([H])CCC=C2C)C)C
Compound: (+)-kolavelool
SMILES: [C@@]1([C@@H](C)CC[C@]2([C@@]1([H])CCC=C2C)C)(CCC(C=C)(O)C)C
Compound: S-allylsulfenic acid
SMILES: C(SO)C=C
Compound: carbocyclic thromboxane A2(1-)
SMILES: C1[C@H]2[C@@H]([C@H](O[C@@H]1C2)/C=C/[C@H](CCCCC)O)C/C=C\CCCC(=O)[O-]
Compound: 19-hydroxycarbocyclic thromboxane A2(1-)
SMILES: C1[C@H]2[C@@H]([C@H](O[C@@H]1C2)/C=C/[C@H](CCCC(C)O)O)C/C=C\CCCC(=O)[O-]
Compound: 18-hydroxycarbocyclic thromboxane A2(1-)
SMILES: C1[C@H]2[C@@H]([C@H](O[C@@H]1C2)/C=C/[C@H](CCC(CC)O)O)C/C=C\CCCC([O-])=O
Compound: (5S)-hydroxy-(15S)-hydroperoxy-(6E,8Z,11Z,13E)-icosatetraenoic acid
SMILES: C(CCC[C@@H](/C=C/C=C\C/C=C\C=C\[C@H](CCCCC)OO)O)(O)=O
Compound: (5S,6R)-dihydroxy-(15S)-hydroperoxy-(7E,9E,11Z,13E)-icosatetraenoic acid
SMILES: C(/C=C/C=C\C=C\[C@@H](OO)CCCCC)=C\[C@H]([C@H](CCCC(O)=O)O)O
Compound: L-firefly luciferyl-CoA(3-)
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@H]4N=C(SC4)C5=NC6=C(S5)C=C(C=C6)O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: ent-Photinus luciferin(1-)
SMILES: S1C(=N[C@@H](C1)C(=O)[O-])C2=NC3=C(S2)C=C(C=C3)O
Compound: pyridinium-3-carboxylate-5-thiocarboxylate mononucleotide(3-)
SMILES: O(C[C@H]1O[C@@H]([N+]2=CC(=CC(=C2)C([O-])=O)C(=O)[S-])[C@@H]([C@@H]1O)O)P([O-])(=O)[O-]
Compound: 11(S)-HETE
SMILES: C(CCC/C=C\C/C=C\C[C@@H](/C=C/C=C\CCCCC)O)(=O)O
Compound: 2-[(11R)-hydroxy-(5Z,8Z,12E,14Z)-icosatetraenoyl]-sn-glycero-3-phosphoethanolamine
SMILES: O=C(O[C@H](CO)COP(=O)(O)OCCN)CCC/C=C\C/C=C\C[C@H](/C=C/C=C\CCCCC)O
Compound: 4-sulfanylbutanoate
SMILES: SCCCC([O-])=O
Compound: 4,4'-disulfanyldibutanoate
SMILES: C(CCCSSCCCC([O-])=O)([O-])=O
Compound: ditetradecanoyl phosphatidylglycerol(1-)
SMILES: [C@H](COC(=O)CCCCCCCCCCCCC)(OC(CCCCCCCCCCCCC)=O)COP(OC[C@H](CO)O)(=O)[O-]
Compound: 2-[(5Z,13E,15S)-11alpha,15-dihydroxy-9-oxoprosta-5,13-dien-1-oyl]-sn-glycero-3-phosphoethanolamine
SMILES: P(=O)(O)(OCCN)OC[C@@H](CO)OC(CCC/C=C\C[C@H]1C(C[C@H]([C@@H]1/C=C/[C@H](CCCCC)O)O)=O)=O
Compound: (4S,7R)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one
SMILES: C=C([C@@H]1CC(O[C@@](CC1)(C)O)=O)C
Compound: (4R,7S)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one
SMILES: C=C([C@H]1CC(O[C@](CC1)(C)O)=O)C
Compound: 2-pyridinylacetic acid
SMILES: OC(=O)CC=1C=CC=CN1
Compound: 3-hydroxymethylglutaric acid
SMILES: OCC(CC(O)=O)CC(O)=O
Compound: N-acetylasparagine
SMILES: CC(=O)NC(=O)CC(C(=O)O)N
Compound: 4-methylpent-3-en-1-yl acetate
SMILES: C(=CCCOC(=O)C)(C)C
Compound: (1E)-2,6-dimethylhepta-1,5-dien-1-yl formate
SMILES: C(\CCC=C(C)C)(=C/OC=O)/C
Compound: allocholoyl-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(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4([C@H](C[C@@]6([C@]7(CC[C@H](C[C@@]7(C[C@H]([C@@]56[H])O)[H])O)C)[H])O)C)[H])[H])[H])=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O
Compound: allodeoxycholoyl-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(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4([C@H](C[C@@]6([C@]7(CC[C@H](C[C@@]7(CC[C@@]56[H])[H])O)C)[H])O)C)[H])[H])[H])=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O
Compound: beta-muricholoyl-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(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4(CC[C@@]6([C@]7(CC[C@H](C[C@]7([C@@H]([C@@H]([C@@]56[H])O)O)[H])O)C)[H])C)[H])[H])[H])=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O
Compound: ursodeoxycholoyl-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(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4(CC[C@@]6([C@]7(CC[C@H](C[C@]7(C[C@@H]([C@@]56[H])O)[H])O)C)[H])C)[H])[H])[H])=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O
Compound: (S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane(2+)
SMILES: [NH+]1=CC2=C(C(=C1)C)C(=CC=C2)S(N3[C@H](C[NH2+]CCC3)C)(=O)=O
Compound: (4S,7R)-7-isopropyl-4-methyloxepan-2-one
SMILES: C[C@@H]1CC(O[C@H](CC1)C(C)C)=O
Compound: 7-oxotaurolithocholic acid
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C(C[C@@]2(C[C@@H](C1)O)[H])=O)[H])(CC[C@@]4([C@@H](CCC(NCCS(O)(=O)=O)=O)C)[H])[H])C)[H])C
Compound: TDP-alpha-D-glucose
SMILES: C=1N(C(N=C(C1C)N)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)(=O)O)(=O)O
Compound: 4-methylpent-3-en-1-ol
SMILES: C(=CCCO)(C)C
Compound: 7,12-dioxolithocholic acid
SMILES: C1[C@@]2([C@]3(CC([C@]4([C@]([C@@]3(C(C[C@@]2(C[C@@H](C1)O)[H])=O)[H])(CC[C@@]4([C@@H](CCC(O)=O)C)[H])[H])C)=O)[H])C
Compound: 7-oxoglycolithocholic acid
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C(C[C@@]2(C[C@@H](C1)O)[H])=O)[H])(CC[C@@]4([C@@H](CCC(NCC(O)=O)=O)C)[H])[H])C)[H])C
Compound: 7-oxotaurodeoxycholic acid
SMILES: C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(C(C[C@@]2(C[C@@H](C1)O)[H])=O)[H])(CC[C@@]4([C@@H](CCC(NCCS(O)(=O)=O)=O)C)[H])[H])C)O)[H])C
Compound: 7-oxoglycodeoxycholic acid
SMILES: C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(C(C[C@@]2(C[C@@H](C1)O)[H])=O)[H])(CC[C@]4([H])[C@@H](CCC(NCC(O)=O)=O)C)[H])C)O)[H])C
Compound: octulose 1-phosphate
SMILES: O[C@H]([C@H](O)[C@H](O)CO)[C@@H](O)[C@H](O)C(=O)COP(O)(=O)O
Compound: OPC8-CoA (4-)
SMILES: C12=C(N=CN=C1N)N(C=N2)[C@@H]3O[C@@H]([C@@H](C3O)OP(=O)([O-])[O-])COP(=O)(OP(=O)(OCC([C@](C(NCCC(NCCSC(CCCCCCC[C@@H]4[C@@H](C(CC4)=O)C/C=C\CC)=O)=O)=O)(O)[H])(C)C)[O-])[O-]
Compound: (15Z)-12-oxophyto-10,15-dienoyl-CoA(4-)
SMILES: S(C(CCCCCCC[C@@H]1[C@@H](C(C=C1)=O)C/C=C\CC)=O)CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O
Compound: 7beta-hydroxy-3,12-dioxo-5beta-cholanic acid
SMILES: C1[C@@]2([C@]3(CC([C@]4([C@]([C@@]3([C@H](C[C@@]2(CC(C1)=O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC(O)=O)C)[H])C)=O)[H])C
Compound: 4-sulfanylbutanoic acid
SMILES: SCCCC(O)=O
Compound: 3alpha,7beta-dihydroxy-12-oxo-5beta-cholanic acid
SMILES: C1[C@@]2([C@]3(CC([C@]4([C@]([C@@]3([C@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC(O)=O)C)[H])C)=O)[H])C
Compound: 4,4'-disulfanyldibutanoic acid
SMILES: C(CCCSSCCCC(O)=O)(O)=O
Compound: (E)-hex-4-enoyl-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)CC/C=C/C)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: N-{[3-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-pyrazol-5-yl]carbonyl}-G-dR-G-dD-dD-dD-NH2
SMILES: C(CNC(=O)[C@H](NC(=O)CNC(C1=CC(=NN1)C=2SC(=NC2C)NC(C3=CC=CC=C3)=O)=O)CCCNC(N)=N)(N[C@@H](C(N[C@@H](C(N[C@@H](C(N)=O)CC(=O)O)=O)CC(=O)O)=O)CC(=O)O)=O
Compound: N,N'-diphenylthiourea
SMILES: C1=C(NC(NC=2C=CC=CC2)=S)C=CC=C1
Compound: N,N'-dibutylthiourea
SMILES: C(CNC(NCCCC)=S)CC
Compound: flucarbazone
SMILES: C=1(N(C(N(N1)C(NS(C2=CC=CC=C2OC(F)(F)F)(=O)=O)=O)=O)C)OC
Compound: flucarbazone(1-)
SMILES: C=1(N(C(N(N1)C([N-]S(C2=CC=CC=C2OC(F)(F)F)(=O)=O)=O)=O)C)OC
Compound: (+)-15-nor-4-thujopsen-3-one
SMILES: C1CC([C@@]23[C@@](C1)(CCC([C@@H]2C3)=O)C)(C)C
Compound: (1R,2R)-3-oxo-2-pentyl-cyclopentanehexanoic acid
SMILES: C(CCCCC[C@@H]1CCC([C@@H]1CCCCC)=O)(=O)O
Compound: 1-(1Z-hexadecenyl)-sn-glycero-3-phosphoethanolamine
SMILES: C([C@@](CO/C=C\CCCCCCCCCCCCCC)(O)[H])OP(=O)(O)OCCN