MonarchInit/C3PO huggingface dataset:
Compound: hyrtial
SMILES: C1CC([C@]2([C@](C1)([C@@]3([C@@](CC2)([C@]4([C@]([C@@H](C3)OC(=O)C)(CC(=CC4)C(=O)[H])C)[H])C)[H])C)[H])(C)C
Compound: 1-(alpha-D-glucosyl)-3-keto-(1,27R)-octacosanediol
SMILES: O([C@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)CCC(CCCCCCCCCCCCCCCCCCCCCCC[C@H](O)C)=O
Compound: 1-(alpha-D-mannosyl)-3-keto-(1,27R)-octacosanediol
SMILES: O([C@H]1O[C@@H]([C@H]([C@@H]([C@@H]1O)O)O)CO)CCC(CCCCCCCCCCCCCCCCCCCCCCC[C@H](O)C)=O
Compound: (9Z,11Z,13E,15E)-4-oxooctadecatetraenoic acid
SMILES: C(O)(CCC(CCCC\C=C/C=C\C=C\C=C\CC)=O)=O
Compound: isoxadifen
SMILES: O1N=C(CC1(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)O
Compound: isoxadifen-ethyl
SMILES: O1N=C(CC1(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)OCC
Compound: alanine-d7
SMILES: C(C(C([2H])([2H])[2H])(N([2H])[2H])[2H])(=O)O[2H]
Compound: heptafluthrin
SMILES: C=1(C(=C(C(=C(C1F)COC(C2C(C2/C=C\C(F)(F)F)(C)C)=O)F)F)COC)F
Compound: N-tetracosanoyltaurine
SMILES: C(C(NCCS(O)(=O)=O)=O)CCCCCCCCCCCCCCCCCCCCCC
Compound: N-arachidonoyltaurine
SMILES: C(CCC)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(NCCS(O)(=O)=O)=O
Compound: N-[12(S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]taurine
SMILES: C(=C/[C@H](C/C=C\CCCCC)OO)\C=C/C/C=C\CCCC(=O)NCCS(O)(=O)=O
Compound: N-[15(S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]taurine
SMILES: C(CCC)C[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(NCCS(O)(=O)=O)=O)OO
Compound: HG-10-102-01
SMILES: C(=O)(C1=CC=C(C(=C1)OC)NC2=NC=C(C(=N2)NC)Cl)N3CCOCC3
Compound: wilforidine
SMILES: [C@@]12([C@@H]([C@@H]([C@@]3([C@H]([C@]14[C@]([C@H]([C@@H]([C@@H]2OC(=O)C)O)OC(C(CCC5=NC=CC=C5C(OC[C@@]3(O4)C)=O)(C)O)=O)(O)C)OC(C)=O)[H])OC(C)=O)OC(=O)C)COC(C)=O
Compound: celafurine
SMILES: C1([C@@H]2CC(NCCCN(CCCCN2)C(=O)C3=COC=C3)=O)=CC=CC=C1
Compound: alpha-L-Rhap-(1->3)-beta-D-Glcp-O[CH2]2SH
SMILES: [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)C)O)O)O)O)OCCS
Compound: 3-cyanoalanine
SMILES: C(C#N)C(C(=O)O)N
Compound: H2N-NLFQVVHNSYNRPAYSP-N-[2-({5-[(2-{[alpha-L-Rhap-(1->3)-beta-D-Glcp]oxy}ethyl)sulfinyl]pentanoyl}[2-(4-amino-4-oxobutanamido)ethyl]amino)ethyl]-G-NH2
SMILES: C(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(N[C@@H](CC(=O)N)C(=O)N[C@H](C(N[C@H](C(N[C@@H](CC(=O)N)C(N[C@H](C(=O)N1[C@@H](CCC1)C(=O)N[C@H](C(N[C@H](C(N[C@H](C(N2[C@H](C(=O)NCC(NCCN(CCNC(CCC(N)=O)=O)C(CCCCS(=O)CCO[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)C)O)O)O)O)=O)=O)CCC2)=O)CO)=O)CC5=CC=C(C=C5)O)=O)C)CCCNC(N)=N)=O)=O)CC6=CC=C(C=C6)O)=O)CO)=O)CC=7N=CNC7)C(C)C)=O)C(C)C)=O)CCC(=O)N)=O)CC=8C=CC=CC8)=O)CC(C)C)=O)N
Compound: butyl hexadecanoate
SMILES: C(CCCCCCCCCC)CCCCC(OCCCC)=O
Compound: glucoibarin
SMILES: O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1SC(CCCCCCCS(C)=O)=NOS(O)(=O)=O)O)O)O)CO
Compound: H2N-NLFQVVHNSYNRPAYSP-N-{54-amino-7,10,18,21,29,32,40,43,51,54-decaoxo-3,14,25,36,47-pentakis-[5-({2-[alpha-L-Rhap-(1->3)-beta-D-GlcpO]ethyl}sulfinyl)pentanoyl]-3,6,11,14,17,22,25,28,33,36,39,44,47,50-tetradecaazatetrapentacont-1-yl}-G-NH2
SMILES: C(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(N[C@@H](CC(=O)N)C(=O)N[C@H](C(N[C@H](C(N[C@@H](CC(=O)N)C(N[C@H](C(=O)N1[C@@H](CCC1)C(=O)N[C@H](C(N[C@H](C(N[C@H](C(N2[C@H](C(=O)NCC(NCCN(CCNC(CCC(NCCN(CCNC(CCC(NCCN(CCNC(CCC(NCCN(CCNC(CCC(NCCN(CCNC(CCC(N)=O)=O)C(CCCCS(=O)CCO[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)C)O)O)O)O)=O)=O)=O)C(CCCCS(=O)CCO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)O)=O)=O)=O)C(CCCCS(=O)CCO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)=O)=O)=O)C(CCCCS(=O)CCO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]%10[C@@H]([C@@H]([C@H]([C@@H](O%10)C)O)O)O)O)=O)=O)=O)C(CCCCS(=O)CCO[C@H]%11[C@@H]([C@H]([C@@H]([C@H](O%11)CO)O)O[C@H]%12[C@@H]([C@@H]([C@H]([C@@H](O%12)C)O)O)O)O)=O)=O)CCC2)=O)CO)=O)CC%13=CC=C(C=C%13)O)=O)C)CCCNC(N)=N)=O)=O)CC%14=CC=C(C=C%14)O)=O)CO)=O)CC=%15N=CNC%15)C(C)C)=O)C(C)C)=O)CCC(=O)N)=O)CC=%16C=CC=CC%16)=O)CC(C)C)=O)N
Compound: BMS 195614
SMILES: C1=CC=CC=2C1=NC=C(C2)C=3C=4C(C(CC3)(C)C)=CC=C(C4)C(NC=5C=CC(=CC5)C(=O)O)=O
Compound: (S)-nicotine 1-N-oxide
SMILES: C=1C=C([C@]2(N(CCC2)C)[H])C=[N+](C1)[O-]
Compound: mono(7-carboxy-2-methyloctyl) phthalate
SMILES: C1(=CC=CC=C1C(=O)OCC(CCCCC(C)C(=O)O)C)C(=O)O
Compound: mono(6-carboxy-2-methylheptyl) phthalate
SMILES: C1(=CC=CC=C1C(=O)OCC(CCCC(C)C(=O)O)C)C(=O)O
Compound: monopentyl phthalate
SMILES: C1(=CC=CC=C1C(=O)OCCCCC)C(=O)O
Compound: monooctyl phthalate
SMILES: C1(=CC=CC=C1C(=O)OCCCCCCCC)C(=O)O
Compound: monoisopropyl phthalate
SMILES: C1(=CC=CC=C1C(=O)OC(C)C)C(=O)O
Compound: 1-methylcyclopropene
SMILES: C1(=CC1)C
Compound: monoisononyl phthalate
SMILES: C1(=CC=CC=C1C(=O)OCCCCCCC(C)C)C(=O)O
Compound: monoisodecyl phthalate
SMILES: C1(=CC=CC=C1C(=O)OCCCCCCCC(C)C)C(=O)O
Compound: monohexyl phthalate
SMILES: C1(=CC=CC=C1C(=O)OCCCCCC)C(=O)O
Compound: mono-2-heptyl phthalate
SMILES: C1(=CC=CC=C1C(=O)OC(CCCCC)C)C(=O)O
Compound: mono(2-ethyl-5-oxohexyl) phthalate
SMILES: C1(=CC=CC=C1C(=O)OCC(CC)CCC(C)=O)C(=O)O
Compound: mono(2-ethyl-5-hydroxyhexyl) phthalate
SMILES: C1(=CC=CC=C1C(=O)OCC(CC)CCC(C)O)C(=O)O
Compound: monocyclohexyl phthalate
SMILES: C=1C=C(C(OC2CCCCC2)=O)C(C(O)=O)=CC1
Compound: mono(5-carboxy-2-ethylpentyl) phthalate
SMILES: C=1C=CC(=C(C1)C(=O)OCC(CC)CCCC(=O)O)C(=O)O
Compound: monobenzyl phthalate
SMILES: C=1C=CC(=C(C1)C(=O)OCC=2C=CC=CC2)C(=O)O
Compound: triptonoterpenol
SMILES: O=C1[C@]([C@@]2([C@@](CC1)(C=3C(CC2)=C(OC)C(=CC3O)C(C)C)C)[H])(CO)C
Compound: triptohairic acid
SMILES: O(C=1C=C2[C@@]3([C@@](CCC2=CC1C(C)C)(C(=C(CC3)C(O)=O)C)[H])C)C
Compound: orthosphenic acid
SMILES: C[C@H]1[C@]2(O)[C@@H](C[C@]3([C@]4([C@](CC[C@]13CO2)([C@]5(CC[C@]6(CC[C@@](C[C@]6([C@@]5(CC4)C)[H])(C)C(=O)O)C)C)[H])C)[H])O
Compound: triptotriterpenic acid B
SMILES: C1[C@H](O)C([C@@]2(CC[C@@]3([C@](CC=C4[C@]3(CC[C@@]5([C@]4(C[C@](C[C@H]5O)(C(O)=O)C)[H])C)C)([C@]2(C1)C)[H])C)[H])(C)C
Compound: triptotriterpenic acid C
SMILES: C1[C@H](O)C([C@@]2(CC[C@@]3([C@](CC=C4[C@]3(CC[C@@]5([C@]4([C@H]([C@@H](C[C@@H]5O)C(O)=O)C)[H])C)C)([C@]2(C1)C)[H])C)[H])(C)C
Compound: triptotritepenonic acid A
SMILES: C1C(=O)C([C@@]2(CC[C@@]3([C@](CC=C4[C@]3(CC[C@@]5([C@@]4(C[C@@](C[C@@H]5O)(C)C(O)=O)[H])C)C)([C@]2(C1)C)[H])C)[H])(C)C
Compound: regelin
SMILES: C1C(=O)C([C@@]2(CC[C@@]3([C@](CC=C4[C@]3(CC[C@@]5([C@@]4([C@H]([C@@H](C[C@@H]5O)C(OC)=O)C)[H])C)C)([C@]2(C1)C)[H])C)[H])(C)C
Compound: 6alpha-hydroxycholestanol
SMILES: [C@]12([C@]([C@]3([C@](CC1)([C@@]4([C@](C[C@H](CC4)O)([C@H](C3)O)[H])C)[H])[H])(CC[C@@]2([C@@](CCCC(C)C)(C)[H])[H])[H])C
Compound: 16-hydroxytriptolide
SMILES: [C@@]123[C@@]4([C@H](C[C@@]5([C@@]1(CCC6=C5COC6=O)C)[H])O4)[C@@H]([C@]7([C@H](CO)C)[C@H]([C@@H]2O3)O7)O
Compound: triptophenolide methyl ether
SMILES: O1CC=2[C@]3([C@](CCC2C1=O)(C=4C(CC3)=C(OC)C(=CC4)C(C)C)C)[H]
Compound: nodakenetin
SMILES: O1[C@](CC2=C1C=C3OC(=O)C=CC3=C2)(C(C)(C)O)[H]
Compound: columbianadin
SMILES: O1[C@](CC2=C1C=CC3=C2OC(=O)C=C3)([H])C(OC(=O)/C(/C)=C\C)(C)C
Compound: 2'-deoxymeranzin hydrate
SMILES: O1C=2C(CCC(O)(C)C)=C(OC)C=CC2C=CC1=O
Compound: columbianetin acetate
SMILES: O1[C@](CC2=C1C=CC3=C2OC(=O)C=C3)([H])C(OC(=O)C)(C)C
Compound: (+)-angenomalin
SMILES: O1[C@@H](CC2=C1C=CC3=C2OC(=O)C=C3)C(=C)C
Compound: isotalatizidine
SMILES: [C@@]123C4[C@@]([C@]5(C[C@@H]([C@]6(C[C@@]1([C@@]5([C@H]6O)[H])[H])[H])OC)O)(C[C@@]2([C@](CC[C@@H]3O)(COC)CN4CC)[H])[H]
Compound: neoline
SMILES: [C@@]123C4[C@@]([C@]5(C[C@@H]([C@]6(C[C@@]1([C@@]5([C@H]6O)[H])[H])[H])OC)O)([C@@H]([C@@]2([C@](CC[C@@H]3O)(COC)CN4CC)[H])OC)[H]
Compound: benzoylmesaconine
SMILES: [C@@]123C4[C@@]([C@]5([C@H]([C@@H]([C@]6(C[C@@]1([C@@]5([C@H]6OC(C=7C=CC=CC7)=O)[H])[H])O)OC)O)O)([C@@H]([C@@]2([C@]([C@@H](C[C@@H]3OC)O)(COC)CN4C)[H])OC)[H]
Compound: senbusine A
SMILES: [C@@]123C4[C@@]([C@]5(C[C@@H]([C@]6(C[C@@]1([C@@]5([C@H]6O)[H])[H])[H])OC)O)([C@@H]([C@@]2([C@](CC[C@@H]3O)(COC)CN4CC)[H])O)[H]
Compound: hokbusine A
SMILES: [C@@]123C4[C@@]([C@]5([C@H]([C@@H]([C@]6(C[C@@]1([C@@]5([C@H]6OC(C=7C=CC=CC7)=O)[H])[H])O)OC)O)OC)([C@@H]([C@@]2([C@]([C@@H](C[C@@H]3OC)O)(COC)CN4C)[H])OC)[H]
Compound: benzoylaconine
SMILES: [C@@]123C4[C@@]([C@]5([C@H]([C@@H]([C@]6(C[C@@]1([C@@]5([C@H]6OC(C=7C=CC=CC7)=O)[H])[H])O)OC)O)O)([C@@H]([C@@]2([C@]([C@@H](C[C@@H]3OC)O)(COC)CN4CC)[H])OC)[H]
Compound: benzoylhypaconine
SMILES: [C@@]123C4[C@@]([C@]5([C@H]([C@@H]([C@]6(C[C@@]1([C@@]5([C@H]6OC(C=7C=CC=CC7)=O)[H])[H])O)OC)O)O)([C@@H]([C@@]2([C@](CC[C@@H]3OC)(COC)CN4C)[H])OC)[H]
Compound: neojiangyouaconitine
SMILES: [C@@]123C4[C@@]([C@]5([C@H]([C@@H]([C@]6(C[C@@]1([C@@]5([C@H]6OC(C=7C=CC=CC7)=O)[H])[H])O)OC)O)OC)([C@@H]([C@@]2([C@](CC[C@@H]3OC)(COC)CN4CC)[H])OC)[H]
Compound: deoxyaconitine
SMILES: [C@@]123[C@]4([C@@](CN(C1[C@]([C@@H]4OC)([C@@]5([C@@]6([C@]2(C[C@@]([C@@H](OC)[C@@H]5O)(O)[C@@H]6OC(C7=CC=CC=C7)=O)[H])[H])OC(C)=O)[H])CC)(COC)CC[C@@H]3OC)[H]
Compound: foresaconitine
SMILES: [C@@]123[C@]4([C@@](CN(C1[C@]([C@@H]4OC)([C@@]5([C@@]6([C@]2(C[C@@]([C@@H](OC)C5)([H])[C@@H]6OC(C7=CC=C(C=C7)OC)=O)[H])[H])OC(C)=O)[H])CC)(COC)CC[C@@H]3OC)[H]
Compound: crassicauline A
SMILES: [C@@]123[C@]4([C@@](CN(C1[C@]([C@@H]4OC)([C@@]5([C@@]6([C@]2(C[C@@]([C@@H](OC)C5)(O)[C@@H]6OC(C7=CC=C(C=C7)OC)=O)[H])[H])OC(C)=O)[H])CC)(COC)CC[C@@H]3OC)[H]
Compound: aconine
SMILES: [C@@]123[C@]4([C@@](CN(C1[C@]([C@@H]4OC)([C@@]5([C@@]6([C@]2(C[C@@]([C@@H](OC)[C@@H]5O)(O)[C@@H]6O)[H])[H])O)[H])CC)(COC)[C@H](O)C[C@@H]3OC)[H]
Compound: yunaconitine
SMILES: [C@@]123[C@]4([C@@](CN(C1[C@]([C@@H]4OC)([C@@]5([C@@]6([C@]2(C[C@@]([C@@H](OC)C5)(O)[C@@H]6OC(C7=CC=C(C=C7)OC)=O)[H])[H])OC(C)=O)[H])CC)(COC)[C@@H](C[C@@H]3OC)O)[H]
Compound: chasmanine
SMILES: [C@@]123[C@]4([C@@](CN(C1[C@]([C@@H]4OC)([C@@]5([C@@]6([C@]2(C[C@@]([C@@H](OC)C5)([H])[C@@H]6O)[H])[H])O)[H])CC)(COC)CC[C@@H]3OC)[H]
Compound: foresticine
SMILES: [C@@]123[C@]4([C@@](CN(C1[C@]([C@@H]4O)([C@@]5([C@@]6([C@]2(C[C@@]([C@@H](OC)C5)([H])[C@@H]6O)[H])[H])O)[H])CC)(COC)CC[C@@H]3OC)[H]
Compound: N-deethylaconine
SMILES: [C@@]123[C@]4([C@@](CNC1[C@]([C@@H]4O)([C@@]5([C@@]6([C@]2(C[C@@]([C@@H](OC)C5)([H])[C@@H]6O)[H])[H])O)[H])(COC)CC[C@@H]3OC)[H]
Compound: hypaconine
SMILES: [C@@]123[C@]4([C@@](CN(C1[C@]([C@@H]4OC)([C@@]5([C@@]6([C@]2(C[C@@]([C@@H](OC)[C@@H]5O)(O)[C@@H]6O)[H])[H])O)[H])C)(COC)CC[C@@H]3OC)[H]
Compound: mesaconine
SMILES: [C@@]123C4[C@@]([C@]5([C@H]([C@@H]([C@]6(C[C@@]1([C@@]5([C@H]6O)[H])[H])O)OC)O)O)([C@@H]([C@@]2([C@]([C@@H](C[C@@H]3OC)O)(COC)CN4C)[H])OC)[H]
Compound: oxonitine
SMILES: [C@@]123[C@]4([C@@](CN(C1[C@]([C@@H]4OC)([C@@]5([C@@]6([C@]2(C[C@@]([C@@H](OC)[C@@H]5O)(O)[C@@H]6OC(C7=CC=CC=C7)=O)[H])[H])OC(C)=O)[H])C=O)(COC)[C@@H](C[C@@H]3OC)O)[H]
Compound: futoenone
SMILES: O1[C@@H]2C[C@@]3([C@@H]([C@H](C2)C4=CC=5OCOC5C=C4)C)C1=CC(=O)C(OC)=C3
Compound: galgravin
SMILES: C1(=C(C=CC(=C1)[C@@H]2O[C@@H]([C@H]([C@H]2C)C)C3=CC=C(C(=C3)OC)OC)OC)OC
Compound: acuminatin
SMILES: O1[C@H]([C@@H](C2=C1C(OC)=CC(=C2)/C=C/C)C)C3=CC(OC)=C(OC)C=C3
Compound: burchellin
SMILES: O1[C@@H]([C@H]([C@]2(C1=CC(=O)C(OC)=C2)CC=C)C)C3=CC=4OCOC4C=C3
Compound: kadsurenin C
SMILES: O([C@@]12[C@@H]([C@H]([C@@]([C@H]1O)(C(=O)C(=C2)CC=C)[H])C3=CC(OC)=C(OC)C=C3)C)C
Compound: kadsurenin K
SMILES: O([C@@]12[C@@H]([C@H]([C@@](C1=O)(C(=O)C(=C2)CC=C)[H])C3=CC(OC)=C(O)C=C3)C)C
Compound: kadsurenin L
SMILES: O([C@@]12[C@@H]([C@H]([C@@]([C@@H]1OC(=O)C)(C(=O)C(=C2)CC=C)[H])C3=CC(OC)=C(OC)C=C3)C)C
Compound: kadsurenin M
SMILES: O1[C@@H]([C@H](C2=C1C(OC)=CC(=C2)C(=O)[H])C)C3=CC(OC)=C(OC)C=C3
Compound: gamma-elemene
SMILES: [C@@]1([C@@H](CC(CC1)=C(C)C)C(C)=C)(C)C=C
Compound: piperlactam S
SMILES: O(C=1C2=C3C(=CC=4C2=CC=CC4)N(C(C3=CC1O)=O)OC)C
Compound: pipataline
SMILES: O1C=2C=C(\C=C\CCCCCCCCCC)C=CC2OC1
Compound: isostrychnine
SMILES: O=C1N2[C@@]3([C@@]4([C@]5(N(CC4)C\C(\[C@](C5)(C3=CC1)[H])=C\CO)[H])C=6C2=CC=CC6)[H]
Compound: isobrucine
SMILES: O=C1N2[C@@]3([C@@]4([C@]5(N(CC4)C/C(/[C@](C5)(C3=CC1)[H])=C/CO)[H])C=6C2=CC(=C(C6)OC)OC)[H]
Compound: isostrychnine N-oxide
SMILES: O=C1N2[C@@]3([C@@]4([C@]5([N+](CC4)(C\C(\[C@](C5)(C3=CC1)[H])=C\CO)[O-])[H])C=6C2=CC=CC6)[H]
Compound: isobrucine N-oxide
SMILES: O=C1N2[C@@]3([C@@]4([C@]5([N+](CC4)(C\C(\[C@](C5)(C3=CC1)[H])=C\CO)[O-])[H])C=6C2=CC(=C(C6)OC)OC)[H]
Compound: protostrychnine
SMILES: O=C1N2[C@@]3([C@@]4([C@]5(N(CC4)C\C(\[C@](C5)([C@]3([C@@H](C1)O)[H])[H])=C\CO)[H])C=6C2=CC=CC6)[H]
Compound: isopseudostrychnine
SMILES: O=C1N2[C@@]3([C@@]4([C@]5(N(CC4)C\C(\[C@](C5)([C@]3(CC1)[H])[H])=C\CO)O)C=6C2=CC=CC6)[H]
Compound: stryvomitine
SMILES: O=C1[C@]23C=4N(C=5C2=CC=CC5)C(=O)C=CC4[C@@](C1)(/C(/CN(CC3)C)=C\CO)[H]
Compound: pseudostrychnine
SMILES: C1[C@@]2(N3CC[C@@]42[C@]5(N(C=6C4=CC=CC6)C(C[C@]7([C@@]5([C@@]1(C(=CCO7)C3)[H])[H])[H])=O)[H])O
Compound: pseudobrucine
SMILES: C1[C@@]2(N3CC[C@@]42[C@]5(N(C=6C4=CC(=C(C6)OC)OC)C(C[C@]7([C@@]5([C@@]1(C(=CCO7)C3)[H])[H])[H])=O)[H])O
Compound: icajine
SMILES: [C@@]123[C@@]4([C@]5([C@@](CC1=O)(C(CN(CC2)C)=CCO[C@]5(CC(N4C6=C3C=CC=C6)=O)[H])[H])[H])[H]
Compound: novacine
SMILES: [C@@]123[C@@]4([C@]5([C@@](CC1=O)(C(CN(CC2)C)=CCO[C@]5(CC(N4C6=C3C=C(C(=C6)OC)OC)=O)[H])[H])[H])[H]
Compound: 14-hydroxyicajine
SMILES: [C@@]123[C@@]4([C@]5([C@@](CC1=O)(C(CN(CC2)C)=CCO[C@]5(CC(N4C6=C3C=CC=C6)=O)[H])O)[H])[H]
Compound: (12S)-hydroperoxy-(14R,15S)-epoxy-(5Z,8Z,10E)-icosatrienoic acid
SMILES: C(CCC(O)=O)/C=C\C/C=C\C=C\[C@H](C[C@@H]1[C@H](CCCCC)O1)OO
Compound: 11-hydroxy-(12S,13S)-epoxy-(9Z)-octadecenoic acid
SMILES: C(CCCCCCC/C=C\C([C@H]1[C@H](CCCCC)O1)O)(=O)O
Compound: (12S)-hydroperoxy-(14S,15R)-epoxy-(5Z,8Z,10E)-icosatrienoic acid
SMILES: C(CCC(O)=O)/C=C\C/C=C\C=C\[C@H](C[C@H]1[C@@H](CCCCC)O1)OO
Compound: (5S)-hydroperoxy-(14R,15S)-epoxy-(6E,8Z,11Z)-icosatrienoic acid
SMILES: C(CCC(O)=O)[C@@H](/C=C/C=C\C/C=C\C[C@@H]1[C@H](CCCCC)O1)OO
Compound: alpha-colubrine
SMILES: C1[C@@]2(N3CC[C@@]42[C@]5(N(C=6C4=CC=C(C6)OC)C(C[C@]7([C@@]5([C@@]1(C(=CCO7)C3)[H])[H])[H])=O)[H])[H]
Compound: beta-colubrine
SMILES: C1[C@@]2(N3CC[C@@]42[C@]5(N(C=6C4=CC(=CC6)OC)C(C[C@]7([C@@]5([C@@]1(C(=CCO7)C3)[H])[H])[H])=O)[H])[H]
Compound: 10-hydroxyicajine
SMILES: [C@@]123[C@@]4([C@]5([C@@](CC1=O)(C(CN(CC2)C)=CCO[C@]5(CC(N4C6=C3C=C(C=C6)O)=O)[H])[H])[H])[H]
Compound: 11-hydroxyicajine
SMILES: [C@@]123[C@@]4([C@]5([C@@](CC1=O)(C(CN(CC2)C)=CCO[C@]5(CC(N4C6=C3C=CC(=C6)O)=O)[H])[H])[H])[H]
Compound: 5-hydroxyvomicine
SMILES: [C@@]123[C@@]4([C@]5([C@@](CC1=O)(C(CN([C@H](C2)O)C)=CCO[C@]5(CC(N4C6=C3C=CC=C6)=O)[H])[H])[H])[H]
Compound: strychnine N-oxide
SMILES: C1[C@@]2([N+]3(CC[C@@]42[C@]5(N(C=6C4=CC=CC6)C(C[C@]7([C@@]5([C@@]1(C(=CCO7)C3)[H])[H])[H])=O)[H])[O-])[H]
Compound: 2-hydroxy-3-methoxystrychnine
SMILES: C1[C@@]2(N3CC[C@@]42[C@]5(N(C=6C4=CC(=C(C6)OC)O)C(C[C@]7([C@@]5([C@@]1(C(=CCO7)C3)[H])[H])[H])=O)[H])[H]
Compound: 5-oxobrucine
SMILES: C1[C@@]2(N3C(C[C@@]42[C@]5(N(C=6C4=CC(=C(C6)OC)OC)C(C[C@]7([C@@]5([C@@]1(C(=CCO7)C3)[H])[H])[H])=O)[H])=O)[H]
Compound: N-arachidonoyl-L-alanine
SMILES: C(CCC)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(N[C@H](C(O)=O)C)=O
Compound: secoxyloganin
SMILES: O1[C@@H](O[C@@H]2OC=C([C@H]([C@H]2C=C)CC(O)=O)C(OC)=O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
Compound: ethyl trans-caffeate
SMILES: C=1(C=CC(=C(C1)O)O)/C=C/C(OCC)=O
Compound: stepharine
SMILES: C1=2C3(C[C@@]4(C1=C(C=C(C2OC)OC)CCN4)[H])C=CC(C=C3)=O
Compound: cadabicine sulfate
SMILES: N1CCCNCCCCNC(C=CC=2C=C(C(=CC2)OS(O)(=O)=O)OC=3C=CC(=CC3)C=CC1=O)=O
Compound: stepharanine
SMILES: O(C=1C2=C[N+]=3CCC=4C(C3C=C2C=CC1O)=CC(O)=C(OC)C4)C
Compound: bianfugenine
SMILES: O(C1=C2C=3C(=NC=CC3C(OC)=C1OC)C4=C(C2=O)C=C(OC)C=C4)C
Compound: sinomendine
SMILES: OC1(C2=C(C3=C4C1=NC=CC4=CC(OC)=C3)C=CC(OC)=C2OC)C
Compound: N-arachidonoyl-gamma-aminobutyric acid
SMILES: C(C(O)=O)CCNC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O
Compound: N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]glycine
SMILES: C(=C/[C@H](C/C=C\CCCCC)OO)\C=C/C/C=C\CCCC(=O)NCC(O)=O
Compound: 11a-hydroxytetracycline zwitterion
SMILES: C12=CC=CC(=C1C([C@]3([C@](C[C@]4([C@@H](C([O-])=C(C([C@@]4(O)C3=O)=O)C(N)=O)[NH+](C)C)[H])([C@]2(C)O)[H])O)=O)O
Compound: 6-methylpretetramide(1-)
SMILES: C=12C(=CC3=CC(O)=C(C(=C3C1O)[O-])C(N)=O)C(=C4C=CC=C(C4=C2O)O)C
Compound: 4-hydroxy-6-methylpretetramide(1-)
SMILES: C=12C(=CC3=C(C(O)=C(C(=C3C1O)[O-])C(N)=O)O)C(=C4C=CC=C(C4=C2O)O)C
Compound: N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]alanine
SMILES: C(=C/[C@H](C/C=C\CCCCC)OO)\C=C/C/C=C\CCCC(=O)N[C@H](C(O)=O)C
Compound: 4-de(dimethylamino)-4-oxoanhydrotetracycline(1-)
SMILES: C12=C(C[C@]3(C(C([O-])=C(C([C@]3(C1=O)O)=O)C(N)=O)=O)[H])C(=C4C=CC=C(C4=C2O)O)C
Compound: N-[(15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]glycine
SMILES: C(CCC)C[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(NCC(O)=O)=O)OO
Compound: mono(7-carboxyheptyl) phthalate
SMILES: C(CCCCC(=O)O)CCOC(C=1C=CC=CC1C(=O)O)=O
Compound: N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]-gamma-aminobutanoic acid
SMILES: C(=C/[C@H](C/C=C\CCCCC)OO)\C=C/C/C=C\CCCC(=O)NCCCC(O)=O
Compound: N-[(15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]alanine
SMILES: C(CCC)C[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(N[C@H](C(O)=O)C)=O)OO
Compound: N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]-gamma-aminobutyric acid
SMILES: C(CCC)C[C@@H](\C=C\C=C/C/C=C\C/C=C\CCCC(NCCCC(O)=O)=O)OO
Compound: sodium vanillate
SMILES: C=1C=C(C=C(C1O)OC)C([O-])=O.[Na+]
Compound: (S)-nandinine
SMILES: N12[C@](C3=C(CC1)C=C4C(=C3)OCO4)(CC5=C(C2)C(=C(C=C5)OC)O)[H]
Compound: 2-methylbutan-2-ol
SMILES: C(CC)(O)(C)C
Compound: thiamine hydrochloride dihydrate
SMILES: C([N+]=1C(=C(SC1)CCO)C)C=2C(=NC(C)=NC2)[NH3+].[Cl-].[Cl-].O.O
Compound: 3-hydroxy-3-methylbut-1-ene
SMILES: OC(C=C)(C)C
Compound: triethanolamine hydrochloride
SMILES: C(CN(CCO)CCO)O.Cl
Compound: dynasore
SMILES: C=1C2=C(C=CC1)C=C(C(=C2)C(N/N=C/C=3C=C(C(=CC3)O)O)=O)O
Compound: triethanolammonium
SMILES: C(C[NH+](CCO)CCO)O
Compound: vanadyl sulfate pentahydrate
SMILES: O.O.O.O.O.[V+2]=O.S(=O)(=O)([O-])[O-]
Compound: zinc sulfate hexahydrate
SMILES: [Zn+2].S(=O)([O-])([O-])=O.O.O.O.O.O.O
Compound: sodium oxalate
SMILES: C(C(=O)[O-])(=O)[O-].[Na+].[Na+]
Compound: sodium metavanadate dihydrate
SMILES: [V](=O)(=O)[O-].[Na+].O.O
Compound: sodium nitrilotriacetate
SMILES: C(=O)([O-])CN(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+]
Compound: ferric pyrophosphate
SMILES: O(P(=O)([O-])[O-])P(=O)([O-])[O-].O(P(=O)([O-])[O-])P(=O)([O-])[O-].O(P(=O)([O-])[O-])P(=O)([O-])[O-].[Fe+3].[Fe+3].[Fe+3].[Fe+3]
Compound: angelol-J
SMILES: C=1C(OC2=C(C1)C=C([C@@H](OCC)[C@@H](O)C(O)(C)C)C(=C2)OC)=O
Compound: sodium fluorate
SMILES: F([O-])(=O)=O.[Na+]
Compound: 1-palmitoyl-2-linoleoyl-3-oleoyl-sn-glycerol
SMILES: C(CCCCCCC/C=C\C/C=C\CCCCC)(=O)O[C@@H](COC(CCCCCCC/C=C\CCCCCCCC)=O)COC(CCCCCCCCCCCCCCC)=O
Compound: 1,3-distearoyl-2-palmitoylglycerol
SMILES: O(C(COC(CCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCC)=O)C(CCCCCCCCCCCCCCC)=O
Compound: roxadustat
SMILES: O(C=1C=CC2=C(C1)C(=NC(=C2O)C(NCC(O)=O)=O)C)C=3C=CC=CC3
Compound: 1-oleoyl-2-isoheptadecanoyl-3-pentadecanoyl-sn-glycerol
SMILES: O(C[C@@H](OC(CCCCCCCCCCCCCC(C)C)=O)COC(CCCCCCCCCCCCCC)=O)C(CCCCCCC/C=C\CCCCCCCC)=O
Compound: 1-oleoyl-2-isononadecanoyl-3-pentadecanoyl-sn-glycerol
SMILES: O(C[C@@H](OC(CCCCCCCCCCCCCCCC(C)C)=O)COC(CCCCCCCCCCCCCC)=O)C(CCCCCCC/C=C\CCCCCCCC)=O
Compound: 1-linoleoyl-2-isoheptadecanoyl-3-isopentadecanoyl-sn-glycerol
SMILES: O(C[C@@H](OC(CCCCCCCCCCCCCC(C)C)=O)COC(CCCCCCCCCCCC(C)C)=O)C(=O)CCCCCCC/C=C\C/C=C\CCCCC
Compound: 1-linoleoyl-2-oleoyl-3-isoheptadecanoyl-sn-glycerol
SMILES: O(C[C@@H](OC(CCCCCCC/C=C\CCCCCCCC)=O)COC(CCCCCCCCCCCCCC(C)C)=O)C(=O)CCCCCCC/C=C\C/C=C\CCCCC
Compound: beta-D-glucosyl-(1<->1')-N-docosanoyl-14-methylhexadecasphingosine
SMILES: C(CCCCCC(CC)C)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCC)=O)CO[C@@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO
Compound: beta-D-glucosyl-(1<->1')-N-tricosanoyl-14-methylhexadecasphingosine
SMILES: C(CCCCCC(CC)C)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCC)=O)CO[C@@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO
Compound: HA15
SMILES: C12=CC=CC(=C1C=CC=C2S(NC=3C=C(C=CC3)C4=CSC(=N4)NC(=O)C)(=O)=O)N(C)C
Compound: beta-D-glucosyl-(1<->1')-N-henicosanoyl-14-methylhexadecasphingosine
SMILES: C(CCCCCC(CC)C)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCC)=O)CO[C@@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO
Compound: beta-D-glucosyl-(1<->1')-N-tetracosanoyl-14-methylhexadecasphingosine
SMILES: C(CCCCCC(CC)C)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)CO[C@@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO
Compound: beta-D-glucosyl-(1<->1')-N-pentacosanoyl-14-methylhexadecasphingosine
SMILES: C(CCCCCC(CC)C)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCCC)=O)CO[C@@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO
Compound: beta-D-glucosyl-(1<->1')-N-hexacosanoyl-14-methylhexadecasphingosine
SMILES: C(CCCCCC(CC)C)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)CO[C@@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO
Compound: beta-D-glucosyl-(1<->1')-N-tricosanoyl-15-methylhexadecasphinganine
SMILES: C(CCCCCCC(C)C)CCCC[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCC)=O)CO[C@@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO
Compound: paeoniflorigenone
SMILES: C1([C@@]2(C[C@@]3([C@](C1)(O[C@@](O3)([C@@H]2COC(C=4C=CC=CC4)=O)[H])C)O)[H])=O
Compound: oxypaeoniflorin
SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@]23[C@]4([C@@](C2)([C@@]5(O[C@]4(O[C@]3(C5)C)[H])O)[H])COC(C6=CC=C(C=C6)O)=O
Compound: alpha-benzoyloxypaeoniflorin
SMILES: [C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)COC(C=2C=CC=CC2)=O)O)O)O)O[C@@]34[C@]5([C@@](C3)([C@@]6(O[C@]5(O[C@]4(C6)C)[H])O)[H])COC(C7=CC=C(C=C7)O)=O
Compound: beta-benzoyloxypaeoniflorin
SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)COC(C=2C=CC=CC2)=O)O)O)O)O[C@@]34[C@]5([C@@](C3)([C@@]6(O[C@]5(O[C@]4(C6)C)[H])O)[H])COC(C7=CC=C(C=C7)O)=O
Compound: lactiflorin
SMILES: O1[C@@]2([H])[C@]3([C@]4(O[C@@]5(O[C@@H]([C@@H](O)[C@H](O)[C@]5(O[C@@]14C)[H])CO)[H])C[C@]3(C(C2)=O)[H])COC(C=6C=CC=CC6)=O
Compound: albiflorin
SMILES: O1[C@@]2([C@]3(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)[C@@]([C@@](C3)([C@H](O)C2)[H])(C1=O)COC(=O)C5=CC=CC=C5)C
Compound: pinen-10-yl vicianoside
SMILES: O1[C@H]([C@H](O)[C@@H](O)[C@@H](O)C1)O/C(/[C@@H]2O[C@H](OC)[C@H](O)[C@@H](O)[C@@H]2O)=C/3\[C@@H]4C(C)(C)[C@H](CC3)C4
Compound: lactinolide
SMILES: O1[C@]2([C@](C[C@H](O)[C@@](O)(C2)C)([C@H](C1=O)C)[H])[H]
Compound: paeonilactinone
SMILES: CC1(C)[C@]2([C@](CC([C@@]1(C2)[H])=O)(CO)[H])[H]
Compound: 8-oxoresolvin D1
SMILES: C(\CCC(O)=O)=C\C[C@@H](C(/C=C/C=C/C=C\C=C\[C@H](C/C=C\CC)O)=O)O
Compound: 2-methylquinoxaline-6-carboxylic acid
SMILES: C12=C(N=CC(=N1)C)C=C(C=C2)C(=O)O
Compound: 5-methylquinoxaline
SMILES: C12=C(N=CC=N1)C=CC=C2C
Compound: 17-oxoresolvin D1
SMILES: C(\CCC(O)=O)=C\C[C@@H]([C@@H](\C=C\C=C\C=C/C=C/C(C/C=C\CC)=O)O)O
Compound: 18(S)-HEPE
SMILES: C(\CCCC(O)=O)=C\C/C=C\C/C=C\C/C=C\C=C\[C@H](CC)O
Compound: (5S)-hydroperoxy-(18S)-hydroxy-(6E,8Z,11Z,14Z,16E)-icosapentaenoic acid
SMILES: [C@H](CCCC(O)=O)(/C=C/C=C\C/C=C\C\C=C/C=C/[C@H](CC)O)OO
Compound: UDP-N-acetyl-alpha-D-galactosamine 4,6-bissulfate
SMILES: C=1N(C(NC(C1)=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)COS(=O)(=O)O)OS(=O)(=O)O)O)NC(=O)C)(=O)O)(=O)O
Compound: UDP-N-acetyl-alpha-D-galactosamine 4-sulfate
SMILES: C=1N(C(NC(C1)=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)OS(=O)(=O)O)O)NC(=O)C)(=O)O)(=O)O
Compound: beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-D-GlcpNAc
SMILES: O1[C@@H]([C@H]([C@@H]([C@H](C1O)NC(C)=O)O[C@H]2[C@@H]([C@H](C=C(O2)C(O)=O)O)O)O)CO
Compound: (8S)-hydroperoxy-(14S,15R)-epoxy-(5Z,9E,11Z)-icosatrienoic acid
SMILES: C(CCC(O)=O)/C=C\C[C@@H](/C=C/C=C\C[C@H]1[C@@H](CCCCC)O1)OO
Compound: (8S)-hepoxilin A3
SMILES: C(=C/[C@]1([C@](C/C=C\CCCCC)(O1)[H])[H])\[C@H](C/C=C\CCCC(=O)O)O
Compound: 2,3-dimethylquinoxaline
SMILES: C12=C(N=C(C(=N1)C)C)C=CC=C2
Compound: NAV2729
SMILES: N12C(NC(=CC1=O)C3=CC=C(C=C3)[N+]([O-])=O)=C(C(=N2)CC4=CC=CC=C4)C5=CC=C(C=C5)Cl
Compound: 2-methylquinoxaline
SMILES: C12=C(N=CC(=N1)C)C=CC=C2
Compound: quinaldine
SMILES: C12=C(C=CC(=N1)C)C=CC=C2
Compound: beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-beta-D-Galp-(1->4)-D-Glcp
SMILES: O[C@H]1[C@H](O[C@@H](O[C@@H]2[C@H]([C@H](O[C@@H]3[C@H](O)[C@H]([C@H](O[C@@H]4[C@H](OC(O)[C@@H]([C@H]4O)O)CO)O[C@@H]3CO)O)O[C@H](CO)[C@@H]2O)NC(C)=O)[C@@H]([C@H]1O)O)CO
Compound: 6'-O-acetylpaeoniflorin
SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)O)O)O)O[C@@]23[C@]4([C@@](C2)([C@@]5(O[C@]4(O[C@]3(C5)C)[H])O)[H])COC(C6=CC=CC=C6)=O
Compound: 6'-O-galloylalbiflorin
SMILES: O(C(=O)C1=CC(O)=C(O)C(O)=C1)C[C@H]2O[C@@H](O[C@@]34[C@]5([C@@](C3)([C@H](O)C[C@@]4(OC5=O)C)[H])COC(=O)C6=CC=CC=C6)[C@H](O)[C@@H](O)[C@@H]2O
Compound: paeoniflorin sulfonate
SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@]23[C@]4([C@@](C2)([C@@]5(O[C@]4(O[C@]3(C5)C)[H])OS(O)(=O)=O)[H])COC(C6=CC=CC=C6)=O
Compound: apigenin 7-O-beta-L-glucoside
SMILES: O1[C@H]([C@H](O)[C@@H](O)[C@H](O)[C@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC=C(O)C=C4)CO
Compound: trachelosperogenin B
SMILES: O[C@@H]1C([C@]2([C@@]([C@@]3([C@]([C@]4(C([C@]5([C@@](CC4)(CC[C@H]([C@]5(O)C)C)C(O)=O)[H])=CC3)C)(CC2)C)[H])(C[C@H]1O)C)[H])(CO)CO
Compound: matairesinoside
SMILES: [C@@H]1(COC([C@@H]1CC2=CC(OC)=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)C=C2)=O)CC4=CC(OC)=C(O)C=C4
Compound: epipinoresinol
SMILES: [C@]12([C@@]([C@H](OC1)C3=CC(=C(C=C3)O)OC)(CO[C@H]2C4=CC(=C(C=C4)O)OC)[H])[H]
Compound: salicifoliol
SMILES: O1[C@@H]([C@@]2([C@](C1)(C(OC2)=O)[H])[H])C3=CC(OC)=C(O)C=C3
Compound: clionasterol
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC=C2C[C@H](C1)O)[H])(CC[C@@]4([C@H](C)CC[C@@H](C(C)C)CC)[H])[H])C)[H])C
Compound: spathulenol
SMILES: [C@@H]12C(C)(C)[C@@H]1CCC([C@]3([C@]2([C@](CC3)(O)C)[H])[H])=C
Compound: aristoloterpenate-I
SMILES: [N+]([O-])(=O)C1=C2C(=C3C(=C1)C(OC)=CC=C3)C=4OCOC4C=C2C(O[C@@H]5CC(=CCCC(=CCCC(=C5)C([H])=O)C)C)=O
Compound: versicolactone B
SMILES: [C@H]1([C@]2(C[C@H](C(O2)=O)CC[C@@H](C(=CC1)C)O)[H])C(C)=C
Compound: camphenilone
SMILES: C12C(C(C(CC1)C2)(C)C)=O
Compound: isobornyl formate
SMILES: [C@@H]12C([C@@](C)(CC1)[C@@H](C2)OC(=O)[H])(C)C
Compound: delta-terpineol acetate
SMILES: C1CC(CCC1C(OC(=O)C)(C)C)=C
Compound: delta-elemene
SMILES: [C@@H]1(C=C(CC[C@@]1(C=C)C)C(C)C)C(C)=C
Compound: beta-maaliene
SMILES: [C@@]12([C@](C1(C)C)(CC[C@]3(C2=C(CCC3)C)C)[H])[H]
Compound: (+)-alpha-gurjunene
SMILES: [C@@]12(C([C@]1(CC[C@@H]([C@]3(C2=C(CC3)C)[H])C)[H])(C)C)[H]
Compound: naringenin 7-O-beta-D-glucuronide
SMILES: O1[C@H](C(O)=O)[C@H]([C@H](O)[C@H]([C@@H]1OC=2C=C(C3=C(OC(CC3=O)C=4C=CC(=CC4)O)C2)O)O)O
Compound: (E,E)-hepta-2,4-dienal
SMILES: CC/C=C/C=C/C(=O)[H]
Compound: 3-hydroxyheptanoic acid
SMILES: C(C(O)=O)C(CCCC)O
Compound: (2R,5S)-linalyl oxide
SMILES: C([C@@H]1O[C@@](CC1)(C=C)C)(O)(C)C
Compound: amicarbazone
SMILES: N1(N=C(N(C1=O)N)C(C)C)C(=O)NC(C)(C)C
Compound: clodinafop
SMILES: C=1C(=C(N=CC1Cl)OC=2C=CC(=CC2)O[C@@H](C(O)=O)C)F
Compound: sulfapyridine
SMILES: Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1
Compound: (E)-2-undecenal
SMILES: C(CCCCCCC)/C=C/C=O
Compound: glycidyl methacrylate
SMILES: O1C(C1)COC(=O)C(C)=C
Compound: (Z)-hex-3-en-1-yl methyl carbonate
SMILES: CC/C=C\CCOC(OC)=O
Compound: 8-methyl-1-undecene
SMILES: C=CCCCCCC(CCC)C
Compound: linaloyl oxide
SMILES: O1C(CCCC1(C)C=C)(C)C
Compound: dodecanoic anhydride
SMILES: C(CCCCCCCC)CCC(OC(CCCCCCCCCCC)=O)=O
Compound: trifloroside
SMILES: O1[C@@H](O[C@@H]2OC=C3[C@]([C@H]2C=C)(CCOC3=O)[H])[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C4=C(O)C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)=CC=C4)[C@H]1COC(=O)C
Compound: roburic acid
SMILES: OC(=O)CC[C@@]1([C@@]2([C@]([C@]3(C([C@]4([C@@](CC3)(CC[C@H]([C@@H]4C)C)C)[H])=CC2)C)(CC[C@H]1C(C)=C)C)[H])C
Compound: lespedezol D1
SMILES: C12=CC(=C(C=C1O[C@@]3([C@]2(COC4=C3C=CC(=C4)O)[H])[H])O)OC
Compound: acteoside
SMILES: [C@H]1([C@H]([C@@H](O[C@@H]([C@H]1OC(/C=C/C=2C=CC(=C(C2)O)O)=O)CO)OCCC=3C=C(C(=CC3)O)O)O)O[C@@H]4O[C@H]([C@@H]([C@H]([C@H]4O)O)O)C
Compound: 9-hydroxyundec-10-enoic acid
SMILES: C(CCCCCCCC(C=C)O)(O)=O
Compound: viscumneoside I
SMILES: O(C=1C=CC(=CC1OC)[C@H]2OC3=CC(=CC(=C3C(C2)=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[C@@H]5OC[C@@]([C@@]5([H])O)(CO)O
Compound: viscumneoside III
SMILES: OC=1C=CC(=CC1OC)[C@H]2OC3=CC(=CC(=C3C(C2)=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@@H]5OC[C@@]([C@@]5([H])O)(CO)O
Compound: viscumneoside IV
SMILES: OC=1C=CC(=CC1OC)C=2OC3=CC(=CC(=C3C(C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C[C@@](CC(O)=O)(O)C)O)O)O)=O)O)OC
Compound: viscumneoside V
SMILES: OC=1C=CC(=CC1OC)[C@H]2OC3=CC(=CC(=C3C(C2)=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@@H]5OC[C@@]([C@@]5([H])O)(CO[C@@H]6OC[C@@]([C@@]6([H])O)(CO)O)O
Compound: viscumneoside VI
SMILES: OC=1C=CC(=CC1OC)[C@H]2OC3=CC(=CC(=C3C(C2)=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(C)=O)O)O)O
Compound: viscumneoside VII
SMILES: OC=1C=CC(=CC1OC)C=2OC3=CC(=CC(=C3C(C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C[C@@](CC(O)=O)(O)C)O)O)O[C@@H]5OC[C@@]([C@]5(O)[H])(CO)O)=O)O)OC
Compound: coriatin
SMILES: [C@@]12([C@]([C@]3(C(O[C@@](C1)([C@]3(C(O)(C)C)[H])[H])=O)[H])([C@@H]4[C@H]([C@@]25OC5)O4)O)C
Compound: corianin
SMILES: O1[C@@H]2[C@]3(O)[C@@]4([C@](O)([C@H]12)CO[C@@]4([C@@]5(OC(=O)[C@]3([C@@H]5C(C)=C)[H])[H])[H])C
Compound: deoxyfuconojirimycin
SMILES: O[C@@H]1[C@@H](NC[C@@H](O)[C@@H]1O)C
Compound: cyclomorusin A
SMILES: O1C=2C3=C(OC(C=C3)(C)C)C=C(O)C2C(=O)C=4C(OC5=C(C14)C=CC(O)=C5)C=C(C)C
Compound: cyclomulberrin
SMILES: CC(C)=CCC=1C(=CC(=C2C(C=3C(C=C(C)C)OC=4C=C(C=CC4C3OC12)O)=O)O)O
Compound: (-)-homalomenol C
SMILES: [C@@]12([C@](CC[C@]([C@@]3([C@]1([C@](CC3)(C(C)C)[H])[H])C)(O2)O)(C)O)[H]
Compound: (-)-homalomenol D
SMILES: [C@@]12([C@](CC[C@]([C@]3([C@@]1([C@@](CC3)(C(C)C)[H])[H])C)(O2)[H])(C)O)[H]
Compound: mono(3-carboxypropyl) phthalate
SMILES: C(C1=C(C=CC=C1)C(=O)OCCCC(=O)O)(=O)O
Compound: meadowlactone
SMILES: C1C(OC(CC1)CCCCCCCCCCCCCCC)=O
Compound: mono[2-(carboxymethyl)hexyl] phthalate
SMILES: C(C1=C(C=CC=C1)C(=O)OCC(CC(=O)O)CCCC)(=O)O
Compound: N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate
SMILES: O(P(OP(O[C@H]1O[C@@H]([C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@@H]2NC(=O)C)O)O)CO)CO)(O)=O)(O)=O)C/C=C(/C)\CC/C=C(/C)\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C
Compound: beta-D-glucosyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate
SMILES: O(P(OP(O[C@H]1O[C@@H]([C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)CO)(O)=O)(O)=O)C/C=C(/C)\CC/C=C(/C)\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C
Compound: 4-O-[(2R)-1-glycerylphosphono]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate
SMILES: O(P(OP(O[C@H]1O[C@@H]([C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2NC(=O)C)O)OP(OC[C@@H](CO)O)(O)=O)CO)CO)(O)=O)(O)=O)C/C=C(/C)\CC/C=C(/C)\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C
Compound: benfluralin
SMILES: C=1(C(=C(C=C(C1)C(F)(F)F)[N+](=O)[O-])N(CCCC)CC)[N+]([O-])=O
Compound: quinclorac-methyl
SMILES: C1(=CC=C2C(=C1C(=O)OC)N=CC(=C2)Cl)Cl
Compound: bensulfuron
SMILES: O=C(NS(CC=1C=CC=CC1C(O)=O)(=O)=O)NC2=NC(=CC(=N2)OC)OC
Compound: N-benzoylglycyl-N(6)-[2-hydroxy-3-(quinoxalin-2-yl)propyl]lysine
SMILES: C(O)(C(NC(CNC(=O)C=1C=CC=CC1)=O)CCCCNCC(CC2=NC=3C=CC=CC3N=C2)O)=O
Compound: N-benzoylglycyl-N(6)-[2-hydroxy-2-(3-methylquinoxalin-2-yl)ethyl]lysine
SMILES: C(O)(C(NC(CNC(=O)C=1C=CC=CC1)=O)CCCCNCC(O)C2=NC3=C(N=C2C)C=CC=C3)=O
Compound: 11(S),15(S)-dihydroxy-14(R)-(S-glutathionyl)-5(Z),8(Z),12(E)-icosatrienoic acid
SMILES: C(CCCC)[C@@H]([C@@H](\C=C\[C@H](C/C=C\C/C=C\CCCC(O)=O)O)SC[C@H](NC(CC[C@H](N)C(=O)O)=O)C(=O)NCC(=O)O)O
Compound: 11(S)-hydroxy-14(S),15(S)-hepoxilin A3
SMILES: C(CCCC)[C@H]1[C@H](\C=C\[C@H](C/C=C\C/C=C\CCCC(O)=O)O)O1
Compound: benazolin(1-)
SMILES: C1=CC(=C2C(=C1)SC(N2CC(=O)[O-])=O)Cl
Compound: benazolin-dimethylammonium
SMILES: C1=CC(=C2C(=C1)SC(N2CC(=O)[O-])=O)Cl.C[NH2+]C
Compound: benazolin-potassium
SMILES: C1=CC(=C2C(=C1)SC(N2CC(=O)[O-])=O)Cl.[K+]
Compound: fangchinoline
SMILES: O1C=2C=C3C(=CC2OC)CCN([C@H]3CC4=CC=C(OC=5C=C(C[C@@]6(N(CCC=7C6=C1C(O)=C(OC)C7)C)[H])C=CC5OC)C=C4)C
Compound: cassameridine
SMILES: C=12C(C3=NC=CC4=CC5=C(C(C1C=C6C(=C2)OCO6)=C34)OCO5)=O
Compound: oxofangchirine
SMILES: O1C=2C=C3C(=CC2OC)C=CN=C3C(=O)C4=CC=C(OC=5C=C(CC6N(CCC=7C6=C1C(OC)=C(OC)C7)C)C=CC5OC)C=C4
Compound: stephanthrine
SMILES: O1C=2C3=C(C(CCN(C)C)=CC2OC1)C=CC=4C3=CC=CC4
Compound: benazolin-ethyl
SMILES: C1=CC(=C2C(=C1)SC(N2CC(=O)OCC)=O)Cl
Compound: isorhamnetin 3-O-robinobioside
SMILES: O1[C@@H]([C@H](O)[C@H](O)[C@@H](O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)CO[C@@]5(O[C@H]([C@H](O)[C@@H](O)[C@H]5O)C)[H]
Compound: beta-terpineol
SMILES: OC1(CCC(CC1)C(C)=C)C
Compound: (+)-homalomenol A
SMILES: [C@@]12([C@@H](CC[C@@]([C@@]1([C@H](CC2)C=C(C)C)[H])(O)C)O)C
Compound: (+)-homalomenol B
SMILES: [C@@]12([C@@H](CC[C@@]([C@@]1([C@H](CC2)CC(C)=C)[H])(O)C)O)C
Compound: 1beta,4beta,7alpha-trihydroxyeudesmane
SMILES: O[C@@]1([C@]2([C@@](CC[C@](C2)(C(C)C)O)([C@H](O)CC1)C)[H])C
Compound: oplodiol
SMILES: [C@@]12([C@@H](CC[C@@]([C@@]1(CC(=CC2)C(C)C)[H])(O)C)O)C
Compound: bullatantriol
SMILES: [C@@]12([C@@H](CC[C@@]([C@@]1([C@H](CC2)CC(O)(C)C)[H])(O)C)O)C
Compound: alpha-cadinol
SMILES: O[C@]1([C@]2([C@]([C@@H](CC1)C(C)C)(C=C(CC2)C)[H])[H])C
Compound: (-)-Tau-muurolol
SMILES: O[C@@]1([C@@]2([C@]([C@@H](CC1)C(C)C)(C=C(CC2)C)[H])[H])C
Compound: mucrolidin
SMILES: O[C@@]1([C@]2([C@@](CC[C@H]([C@@H]2O)C(C)C)([C@H](O)CC1)C)[H])C
Compound: 5(S)-hydroperoxy-18(R)-hydroxy-(6E,8Z,11Z,14Z,16E)-icosapentaenoic acid
SMILES: [C@H](CCCC(O)=O)(/C=C/C=C\C/C=C\C\C=C/C=C/[C@@H](CC)O)OO
Compound: 5(S),6(S)-epoxy-18(R)-hydroxy-(7E,9E,11Z,14Z,16E)-icosapentaenoic acid
SMILES: [C@H]1(CCCC(O)=O)[C@H](/C=C/C=C/C=C\C\C=C/C=C/[C@@H](CC)O)O1
Compound: 10-methyltetradecanoic acid
SMILES: C(CCCCCC(CCCC)C)CCC(O)=O
Compound: (S,R,R,R)-nebivolol hydrochloride
SMILES: C12=CC=C(C=C1CC[C@](O2)([C@@H](CNC[C@H]([C@@]3(OC=4C=CC(=CC4CC3)F)[H])O)O)[H])F.Cl
Compound: (R,S,S,S)-nebivolol hydrochloride
SMILES: C12=CC=C(C=C1CC[C@@](O2)([C@H](CNC[C@@H]([C@]3(OC=4C=CC(=CC4CC3)F)[H])O)O)[H])F.Cl
Compound: (R,S,S,S)-nebivolol(1+)
SMILES: C12=CC=C(C=C1CC[C@@](O2)([C@H](C[NH2+]C[C@@H]([C@]3(OC=4C=CC(=CC4CC3)F)[H])O)O)[H])F
Compound: (S,R,R,R)-nebivolol(1+)
SMILES: C12=CC=C(C=C1CC[C@](O2)([C@@H](C[NH2+]C[C@H]([C@@]3(OC=4C=CC(=CC4CC3)F)[H])O)O)[H])F
Compound: 1-methyl-4-imidazoleacetate
SMILES: [O-]C(=O)CC=1N=CN(C)C1
Compound: arginine ornithine
SMILES: O(C(=O)[C@@H](N)CCCN=C(N)N)C(=O)[C@H](N)CCCN
Compound: clodinafop-propargyl
SMILES: C=1C(=C(N=CC1Cl)OC=2C=CC(=CC2)O[C@@H](C(OCC#C)=O)C)F
Compound: ibuprofen(1-)
SMILES: C=1C=C(C=CC1C(C(=O)[O-])C)CC(C)C
Compound: salicylurate
SMILES: C=1(C=CC=CC1C(NCC(=O)[O-])=O)O
Compound: SH-11037
SMILES: C12=C(C(=C(C=C1OCC(C2=O)CC=3C=CC(=C(C3)OC(=O)[C@@H](NC(OC(C)(C)C)=O)CC=4C=CC=CC4)OC)OC)OC)OC
Compound: 2-hexadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion
SMILES: P(OC[C@@H](CO)OC(CCCCCCCCCCCCCCC)=O)(=O)(OCC[NH3+])[O-]
Compound: (+)-pentacycloanammoxic acid
SMILES: [C@@]12([C@]3([C@@]([C@]1([C@@]4(CC[C@]24[H])[H])[H])([C@]5([C@@]3(C[C@@H]5CCCCCCCC(O)=O)[H])[H])[H])[H])[H]
Compound: methyl (+)-pentacycloanammoxate
SMILES: [C@@]12([C@]3([C@@]([C@]1([C@@]4(CC[C@]24[H])[H])[H])([C@]5([C@@]3(C[C@@H]5CCCCCCCC(OC)=O)[H])[H])[H])[H])[H]
Compound: methyl 6-(pentacyclo[6.4.0.0(2,7).0(3,6).0(9,12)]dodec-4-yl)hexanoate
SMILES: C1CC2C1C3C2C4C3C5C4C(C5)CCCCCC(OC)=O
Compound: RH-24580
SMILES: C=1(C=C(C=C(C1)Cl)C(=O)NC(C(C)=O)(C)C)Cl
Compound: alpha-putrescinylthymine
SMILES: N1C=C(C(NC1=O)=O)CNCCCCN
Compound: disodium 5'-guanylate
SMILES: C1(=O)NC(=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)N.[Na+].[Na+]
Compound: 3-hydroxysebacate(2-)
SMILES: OC(CCCCCCC([O-])=O)CC([O-])=O
Compound: propionylglycinate
SMILES: C(CNC(=O)CC)(=O)[O-]
Compound: butyrylglycinate
SMILES: C(CNC(=O)CCC)(=O)[O-]
Compound: ethylmalonate(2-)
SMILES: [O-]C(C(C(=O)[O-])CC)=O
Compound: octadec-9-enoate
SMILES: C(=CCCCCCCCC)CCCCCCCC(=O)[O-]
Compound: (R)-2-hydroxyglutaryl-CoA(5-)
SMILES: [C@@H]1(N2C=3C(=C(N=CN3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)[C@@H](CCC(=O)[O-])O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: methyl 8-(tetracyclo[6.4.0.0(2,7).0(3,6)]dodec-10-yl)octanoate
SMILES: C1CC2C1C3C2C4C3CCC(C4)CCCCCCCC(OC)=O
Compound: 2-(8-[3]-ladderane-octanyl)glycerol
SMILES: C1CC2C1C3C2C4C3CCC(C4)CCCCCCCCOC(CO)CO
Compound: cremastranone
SMILES: C12=C(C(=C(C=C1OCC(C2=O)CC=3C=CC(=C(C3)O)OC)O)OC)O
Compound: N-acetylmethioninate
SMILES: CC(NC(C([O-])=O)CCSC)=O
Compound: N-acetylmethionine
SMILES: CC(NC(C(O)=O)CCSC)=O
Compound: acetaminophen O-beta-D-glucosiduronate
SMILES: C=1C(=CC=C(C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C([O-])=O)O)O)O)NC(=O)C
Compound: butyl 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate
SMILES: C1(=CC=C(N=C1)OC2=CC=C(C=C2)OC(C(OCCCC)=O)C)C(F)(F)F
Compound: fluazifop-P-butyl
SMILES: C1(=CC=C(N=C1)OC2=CC=C(C=C2)O[C@@H](C(OCCCC)=O)C)C(F)(F)F
Compound: (S)-fluazifop-butyl
SMILES: C1(=CC=C(N=C1)OC2=CC=C(C=C2)O[C@H](C(OCCCC)=O)C)C(F)(F)F
Compound: elbasvir
SMILES: C=1C(C2=CN=C(N2)[C@]3(N(CCC3)C([C@H](C(C)C)NC(=O)OC)=O)[H])=CC4=C(C1)N5C(=C4)C=6C=CC(=CC6O[C@H]5C=7C=CC=CC7)C=8NC(=NC8)[C@@]9(CCCN9C(=O)[C@@H](NC(=O)OC)C(C)C)[H]
Compound: N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide (d18:1/16:0)
SMILES: N(C(=O)CCCCCCCCCCCCCCC)[C@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)CO[C@@H]1O[C@@H]([C@@H](O[C@@H]2O[C@@H]([C@H](O[C@@H]3[C@@H]([C@@H](O[C@H]4[C@@H]([C@H]([C@@H](O)[C@H](O4)CO)O)NC(C)=O)[C@H]([C@@H](CO)O3)O)O)[C@@H]([C@H]2O)O)CO)[C@@H]([C@H]1O)O)CO
Compound: 5-aminolevulinic acid hydrochloride
SMILES: C(C(=O)CN)CC(=O)O.Cl
Compound: 5-ammoniolevulinic acid
SMILES: C(C(=O)C[NH3+])CC(=O)O
Compound: C646
SMILES: C(=C1C(N(N=C1C)C2=CC=C(C(=O)O)C=C2)=O)([H])C=3OC(=CC3)C4=CC(=C(C=C4[N+]([O-])=O)C)C
Compound: grazoprevir
SMILES: [C@@]1(C(NS(C2CC2)(=O)=O)=O)(C[C@H]1C=C)NC(=O)[C@H]3N4C[C@@H](C3)OC5=C(CCCCC[C@H]6[C@@H](C6)OC(N[C@H](C4=O)C(C)(C)C)=O)N=C7C(=N5)C=C(C=C7)OC
Compound: S-malonyl-4'-phosphopantetheine
SMILES: C(NC(CCNC(=O)[C@@H](C(COP(O)(=O)O)(C)C)O)=O)CSC(=O)CC(O)=O
Compound: 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oyl-CoA(4-)
SMILES: C(CC[C@]([C@@]1([C@]2([C@H](C[C@@]3([C@]4(CCC(C=C4C[C@H]([C@]3([C@@]2(CC1)[H])[H])O)=O)C)[H])O)C)[H])(C)[H])(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]5O[C@@H](N6C7=C(C(=NC=N7)N)N=C6)[C@@H]([C@@H]5OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O
Compound: 12alpha-hydroxy-3-oxochola-4,6-dien-24-oyl-CoA(4-)
SMILES: C(CC[C@]([C@@]1([C@]2([C@H](C[C@@]3([C@]4(CCC(C=C4C=C[C@]3([C@@]2(CC1)[H])[H])=O)C)[H])O)C)[H])(C)[H])(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]5O[C@@H](N6C7=C(C(=NC=N7)N)N=C6)[C@@H]([C@@H]5OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O
Compound: 3-hydroxydecanoate
SMILES: C(CC(CCCCCCC)O)(=O)[O-]
Compound: acridine half-mustard
SMILES: N1=C2C(=C(C3=C1C=CC(=C3)OC)NCCCNCCCl)C=CC(=C2)Cl
Compound: acridine half-mustard(2+)
SMILES: N1=C2C(=C(C3=C1C=CC(=C3)OC)[NH2+]CCC[NH2+]CCCl)C=CC(=C2)Cl
Compound: acridine half-mustard dihydrochloride
SMILES: N1=C2C(=C(C3=C1C=CC(=C3)OC)NCCCNCCCl)C=CC(=C2)Cl.Cl.Cl
Compound: 3-hydroxydecanoic acid
SMILES: C(CC(CCCCCCC)O)(=O)O
Compound: RO4927350
SMILES: C=1(C=CC=CC1)[C@@H]([C@@H](C(NC=2SC=C(N2)C(=O)CC)=O)N3C(N[C@@](C3=O)(C=4C=CC(=CC4)OCCO)[H])=O)C
Compound: 5-hydroxyhexanoate
SMILES: OC(CCCC(=O)[O-])C
Compound: sapitinib
SMILES: O(C1=CC=2C(=NC=NC2NC3=C(C(=CC=C3)Cl)F)C=C1OC)C4CCN(CC(=O)NC)CC4
Compound: alliin zwitterion
SMILES: [S@@](C[C@@H](C([O-])=O)[NH3+])(CC=C)=O
Compound: bradykinin(2+)
SMILES: C(=[NH2+])(NCCC[C@@H](C(=O)N1[C@H](C(N2[C@H](C(=O)NCC(N[C@H](C(N[C@H](C(=O)N3[C@H](C(=O)N[C@H](C(N[C@H](C([O-])=O)CCCNC(=[NH2+])N)=O)CC=4C=CC=CC4)CCC3)CO)=O)CC=5C=CC=CC5)=O)CCC2)=O)CCC1)[NH3+])N
Compound: O-acetylhomoserine zwitterion
SMILES: CC(=O)OCCC([NH3+])C(=O)[O-]
Compound: 2,9-dideoxy-9-glutaramido-2,3-dehydo-N-acetylneuraminic acid
SMILES: [C@@H]1([C@@](OC(C(O)=O)=C[C@@H]1O)([C@@H]([C@@H](CNC(CCCC(=O)O)=O)O)O)[H])NC(C)=O
Compound: pyroglutamylvaline
SMILES: C([C@H]1NC(CC1)=O)(=O)N[C@H](C(O)=O)C(C)C
Compound: pyroglutamylvalinate
SMILES: C([C@H]1NC(CC1)=O)(=O)N[C@H](C([O-])=O)C(C)C
Compound: (E,E)-bilirubin
SMILES: C=1(\C=C/2\NC(=O)C(=C2C=C)C)NC(=C(C1C)CCC(=O)O)CC=3NC(\C=C/4\NC(C(=C4C)C=C)=O)=C(C3CCC(=O)O)C
Compound: DSGEGDFLAEGGGVR(3-)
SMILES: [C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)[O-])CCCNC(=[NH2+])N)C(C)C)=O)CCC(=O)[O-])C)CC(C)C)(NC([C@@H](NC(CNC([C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CC([O-])=O)CO)CCC([O-])=O)=O)=O)CC(=O)[O-])=O)CC1=CC=CC=C1
Compound: DSGEGDFLAEGGGVR
SMILES: [C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCNC(=N)N)C(C)C)=O)CCC(=O)O)C)CC(C)C)(NC([C@@H](NC(CNC([C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)CC(O)=O)CO)CCC(O)=O)=O)=O)CC(=O)O)=O)CC1=CC=CC=C1
Compound: pregnenolone sulfate(1-)
SMILES: C1[C@@]2([C@]3(CC[C@]4(C)[C@@H](C(C)=O)CC[C@]4([C@@]3(CC=C2C[C@H](C1)OS([O-])(=O)=O)[H])[H])[H])C
Compound: androsterone sulfate(1-)
SMILES: C1[C@@]2([C@@]([C@@]3([C@](C[C@H](OS([O-])(=O)=O)CC3)(C1)[H])C)(CC[C@@]4(C(CC[C@@]24[H])=O)C)[H])[H]
Compound: 2-methoxyacetaminophen glucuronide
SMILES: C=1(O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O)O)O)C=CC(=C(C1)OC)NC(C)=O
Compound: 2-methoxyacetaminophen glucuronide(1-)
SMILES: C=1(O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C([O-])=O)O)O)O)C=CC(=C(C1)OC)NC(C)=O
Compound: velpatasvir
SMILES: C(N1[C@@H](C)CC[C@H]1C2=NC=3C=CC=4C=C5C6=CC=C(C7=CN=C([C@@H]8C[C@H](COC)CN8C(=O)[C@@H](C=9C=CC=CC9)NC(=O)OC)N7)C=C6COC5=CC4C3N2)(=O)[C@H](C(C)C)NC(=O)OC
Compound: oxytetracycline zwitterion
SMILES: [C@@]12([C@](C(=C3C(C=4C(=CC=CC4[C@@]([C@]3([C@@H]1O)[H])(C)O)O)=O)O)(C(C(C(N)=O)=C([C@H]2[NH+](C)C)[O-])=O)O)[H]
Compound: 5a,11a-dehydrooxytetracycline zwitterion
SMILES: [C@@]12([C@](C(C=3C(C=4C(=CC=CC4[C@@](C3[C@@H]1O)(C)O)O)=O)=O)(C(C(C(N)=O)=C([C@H]2[NH+](C)C)[O-])=O)O)[H]
Compound: brivaracetam
SMILES: N1([C@H](C(N)=O)CC)C(C[C@H](C1)CCC)=O
Compound: pimavanserin tartrate
SMILES: C1=C(C=CC(=C1)CNC(N(C2CCN(CC2)C)CC3=CC=C(C=C3)F)=O)OCC(C)C.OC([C@@H]([C@H](C(O)=O)O)O)=O.C1=C(C=CC(=C1)CNC(N(C2CCN(CC2)C)CC3=CC=C(C=C3)F)=O)OCC(C)C
Compound: alpha-D-Xyl-(1->3)-beta-D-GlcA-(1->3)-alpha-D-Xyl-(1->3)-beta-D-GlcA
SMILES: [C@H]1([C@@H]([C@H]([C@@H](CO1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O)O[C@@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)O)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)C(O)=O)O)O
Compound: pimavanserin
SMILES: C1=C(C=CC(=C1)CNC(N(C2CCN(CC2)C)CC3=CC=C(C=C3)F)=O)OCC(C)C
Compound: chlorphthalim
SMILES: C1C2=C(CCC1)C(N(C2=O)C=3C=CC(=CC3)Cl)=O
Compound: pimavanserin(1+)
SMILES: C1=C(C=CC(=C1)CNC(N(C2CC[NH+](CC2)C)CC3=CC=C(C=C3)F)=O)OCC(C)C
Compound: venetoclax
SMILES: C1N(CCN(C1)C2=CC=C(C(NS(C3=CC=C(C(=C3)[N+](=O)[O-])NCC4CCOCC4)(=O)=O)=O)C(=C2)OC=5C=C6C(=NC5)NC=C6)CC=7CCC(CC7C=8C=CC(=CC8)Cl)(C)C
Compound: lifitegrast
SMILES: C12=C(C=C(C=C1)C(N3CC=4C(CC3)=C(C(=C(C4)Cl)C(N[C@@H](CC5=CC=CC(=C5)S(C)(=O)=O)C(=O)O)=O)Cl)=O)OC=C2
Compound: salicyluric beta-D-glucuronide
SMILES: [C@H]1(C(O)=O)O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)OC(=O)CNC(C2=C(C=CC=C2)O)=O
Compound: salicyluric beta-D-glucuronide(1-)
SMILES: [C@H]1(C([O-])=O)O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)OC(=O)CNC(C2=C(C=CC=C2)O)=O
Compound: gamma-Glu-Trp
SMILES: N[C@H](C(O)=O)CCC(=O)N[C@H](C(=O)O)CC1=CNC2=C1C=CC=C2
Compound: gamma-Glu-Trp(1-)
SMILES: [NH3+][C@H](C([O-])=O)CCC(=O)N[C@H](C(=O)[O-])CC1=CNC2=C1C=CC=C2
Compound: gamma-Glu-Gly(1-)
SMILES: [NH3+][C@H](C([O-])=O)CCC(=O)NCC(=O)[O-]
Compound: gamma-Glu-His
SMILES: N[C@H](C(O)=O)CCC(=O)N[C@@H](CC=1N=CNC1)C(O)=O
Compound: gamma-Glu-His(1-)
SMILES: [NH3+][C@H](C([O-])=O)CCC(=O)N[C@@H](CC=1N=CNC1)C([O-])=O
Compound: yanuthone L
SMILES: C1(C=C([C@H]([C@@H]2[C@@]1(C/C=C(/CC/C=C(/CC/C=C(/CO)\C)\C)\C)O2)OC(C)=O)C)=O
Compound: yanuthone K
SMILES: C/C(=C\CC\C(\C)=C\C[C@]12C(C=C([C@H]([C@H]1O2)OC(C)=O)C)=O)/CCC=C(C)C
Compound: yanuthone M
SMILES: C/C(=C\CC\C(\C)=C\C[C@]12C(C=C(C([C@H]1O2)OC(C)=O)C)=O)/CCCC(C)(C)O
Compound: yanuthone X2
SMILES: C/C(=C\CC\C(\C)=C\C[C@]12C(C=C([C@H]([C@H]1O2)O)OC)=O)/CCC=C(C)C
Compound: gamma-Glu-Leu(1-)
SMILES: [NH3+][C@H](C([O-])=O)CCC(=O)N[C@@H](CC(C)C)C([O-])=O
Compound: 1-(2-aminophenyl)decane-1,3-dione
SMILES: C=1(C(=CC=CC1)N)C(CC(CCCCCCC)=O)=O
Compound: Cys-Gly disulfide
SMILES: NC(C(=O)NCC(=O)O)CSSCC(C(=O)NCC(=O)O)N
Compound: Cys-Gly disulfide dizwitterion
SMILES: [NH3+]C(C(=O)NCC(=O)[O-])CSSCC(C(=O)NCC(=O)[O-])[NH3+]
Compound: Gly-Phe zwitterion
SMILES: [NH3+]CC(=O)N[C@H](C(=O)[O-])CC=1C=CC=CC1
Compound: 6alpha-hydroxycannabidiol
SMILES: C=1(C(=CC(=CC1O)CCCCC)O)[C@H]2[C@](C[C@@](C(=C2)C)(O)[H])([H])C(C)=C
Compound: [Hyp(3)]-bradykinin
SMILES: C(=N)(NCCC[C@@H](C(=O)N1[C@H](C(N2[C@H](C(=O)NCC(N[C@H](C(N[C@H](C(=O)N3[C@H](C(=O)N[C@H](C(N[C@H](C(O)=O)CCCNC(=N)N)=O)CC=4C=CC=CC4)CCC3)CO)=O)CC=5C=CC=CC5)=O)C[C@H](C2)O)=O)CCC1)N)N
Compound: 6beta-hydroxycannabidiol
SMILES: C=1(C(=CC(=CC1O)CCCCC)O)[C@H]2[C@](C[C@H](C(=C2)C)O)([H])C(C)=C
Compound: 7-hydroxycannabidiol
SMILES: C=1(C(=CC(=CC1O)CCCCC)O)[C@H]2[C@](CCC(=C2)CO)([H])C(C)=C
Compound: [Hyp(3)]-bradykinin(2+)
SMILES: C(=[NH2+])(NCCC[C@@H](C(=O)N1[C@H](C(N2[C@H](C(=O)NCC(N[C@H](C(N[C@H](C(=O)N3[C@H](C(=O)N[C@H](C(N[C@H](C([O-])=O)CCCNC(=[NH2+])N)=O)CC=4C=CC=CC4)CCC3)CO)=O)CC=5C=CC=CC5)=O)C[C@H](C2)O)=O)CCC1)[NH3+])N
Compound: 4''-hydroxycannabidiol
SMILES: C=1(C(=CC(=CC1O)CCCC(C)O)O)[C@H]2[C@](CCC(=C2)C)([H])C(C)=C
Compound: 1''-hydroxycannabidiol
SMILES: C=1(C(=CC(=CC1O)C(CCCC)O)O)[C@H]2[C@](CCC(=C2)C)([H])C(C)=C
Compound: tauro-beta-muricholic acid
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(NCCS(O)(=O)=O)=O)C)[H])[H])C)[H])C
Compound: 2''-hydroxycannabidiol
SMILES: C=1(C(=CC(=CC1O)CC(CCC)O)O)[C@H]2[C@](CCC(=C2)C)([H])C(C)=C
Compound: 3''-hydroxycannabidiol
SMILES: C=1(C(=CC(=CC1O)CCC(CC)O)O)[C@H]2[C@](CCC(=C2)C)([H])C(C)=C
Compound: 5''-hydroxycannabidiol
SMILES: C=1(C(=CC(=CC1O)CCCCCO)O)[C@H]2[C@](CCC(=C2)C)([H])C(C)=C
Compound: tauro-beta-muricholate
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(NCCS([O-])(=O)=O)=O)C)[H])[H])C)[H])C
Compound: 1-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol(1-)
SMILES: C(C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CC(=O)OC[C@H](COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)(=O)[O-])O
Compound: S-(5-acetamido-2-hydroxyphenyl)cysteine
SMILES: C=1(C=C(C=CC1O)NC(=O)C)SCC(C(O)=O)N
Compound: S-(5-acetamido-2-hydroxyphenyl)cysteine zwitterion
SMILES: C=1(C=C(C=CC1O)NC(=O)C)SCC(C([O-])=O)[NH3+]
Compound: [des-Arg(9)]-bradykinin
SMILES: C(=N)(NCCC[C@@H](C(=O)N1[C@H](C(N2[C@H](C(=O)NCC(N[C@H](C(N[C@H](C(=O)N3[C@H](C(=O)N[C@H](C(O)=O)CC=4C=CC=CC4)CCC3)CO)=O)CC=5C=CC=CC5)=O)CCC2)=O)CCC1)N)N
Compound: [des-Arg(9)]-bradykinin(1+)
SMILES: C(=[NH2+])(NCCC[C@@H](C(=O)N1[C@H](C(N2[C@H](C(=O)NCC(N[C@H](C(N[C@H](C(=O)N3[C@H](C(=O)N[C@H](C([O-])=O)CC=4C=CC=CC4)CCC3)CO)=O)CC=5C=CC=CC5)=O)CCC2)=O)CCC1)[NH3+])N
Compound: N-[(9-beta-D-ribofuranosylpurin-6-yl)carbamoyl]threonate
SMILES: C1(=NC=NC=2N(C=NC12)[C@@H]3O[C@@H]([C@H]([C@H]3O)O)CO)NC(N[C@H](C([O-])=O)[C@@H](C)O)=O
Compound: pyrocatechol sulfate(1-)
SMILES: C=1C=CC=C(C1OS([O-])(=O)=O)O
Compound: quinol sulfate(1-)
SMILES: C=1C=C(C=CC1OS([O-])(=O)=O)O
Compound: O-methylmalonylcarnitine(1-)
SMILES: C(C(CC([O-])=O)OC(C(C(=O)[O-])C)=O)[N+](C)(C)C
Compound: 1-linoleoyl-sn-glycero-3-phospho-D-myo-inositol
SMILES: O(C(=O)CCCCCCC/C=C\C/C=C\CCCCC)C[C@H](COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)(=O)O)O
Compound: 1-linoleoyl-sn-glycero-3-phospho-D-myo-inositol(1-)
SMILES: O(C(=O)CCCCCCC/C=C\C/C=C\CCCCC)C[C@H](COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)(=O)[O-])O
Compound: (2R,3R)-2-hydroxy-3-methylpentanoate
SMILES: O[C@H]([C@@H](CC)C)C([O-])=O
Compound: 2-hydroxy-3-methylpentanoic acid
SMILES: OC(C(CC)C)C(O)=O
Compound: prostaglandin G1(1-)
SMILES: C(C[C@H]1[C@@H]2C[C@H]([C@@H]1/C=C/[C@H](CCCCC)OO)OO2)CCCCC([O-])=O
Compound: 2-hydroxy-3-methylpentanoate
SMILES: OC(C(CC)C)C([O-])=O
Compound: octadecanedioic acid
SMILES: C(CCCCCCCC(=O)O)CCCCCCCCC(=O)O
Compound: octadecanedioate
SMILES: C(CCCCCCCC(=O)[O-])CCCCCCCCC(=O)[O-]
Compound: o-cresol hydrogen sulfate
SMILES: C=1C=CC=C(C1C)OS(O)(=O)=O
Compound: o-cresol sulfate
SMILES: C=1C=CC=C(C1C)OS([O-])(=O)=O
Compound: gamma-Glu-Ala(1-)
SMILES: [NH3+][C@H](C([O-])=O)CCC(=O)N[C@H](C(=O)[O-])C
Compound: gamma-Glu-Abu
SMILES: NC(C(O)=O)CCC(=O)NC(C(=O)O)CC
Compound: gamma-Glu-Abu(1-)
SMILES: [NH3+]C(C([O-])=O)CCC(=O)NC(C(=O)[O-])CC
Compound: cyclo(L-Leu-L-Pro)
SMILES: C1C[C@@]2([H])C(N[C@H](C(N2C1)=O)CC(C)C)=O
Compound: yanuthone X1
SMILES: C/C(=C\CC\C(\C)=C\C[C@]12C(C=C([C@H]([C@H]1O2)OC(=O)C)OC)=O)/CCC=C(C)C
Compound: chavicol hydrogen sulfate
SMILES: C=1C(=CC=C(C1)OS(O)(=O)=O)CC=C
Compound: chavicol sulfate
SMILES: C=1C(=CC=C(C1)OS([O-])(=O)=O)CC=C
Compound: 5alpha-androstane-3alpha,17beta-diol disulfate
SMILES: C1[C@@]2([C@@]([C@@]3([C@](C[C@H](OS(O)(=O)=O)CC3)(C1)[H])C)(CC[C@@]4([C@H](CC[C@@]24[H])OS(O)(=O)=O)C)[H])[H]