MonarchInit/C3PO huggingface dataset:
Compound: Melosuavine E
SMILES: CC[C@]12C=CCN3CC[C@@]4(C5=CC([C@]6(C=C[C@@]7(CC)CC(=C8[C@]9(CCN6[C@@]79[H])C=%10C=CC=C(C%10N8)O)C(=O)OC)[H])=C(C=C5NC4=C(C1)C(=O)OC)O)[C@]23[H]
Compound: Methuenine
SMILES: C/C=C\1/CN(C)C[C@]2(CC=3C4=CC=CC=C4NC3C(C[C@@]12[H])=O)[H]
Compound: Methyl reserpate
SMILES: COC=1C=CC=2C=3CCN4C[C@]5(C[C@H]([C@@H]([C@H]([C@]5(C[C@@]4(C3NC2C1)[H])[H])C(=O)OC)OC)O)[H]
Compound: N4-methylantirhine
SMILES: C=C[C@@](CO)([C@]1(CC[N@@+]2(C)CCC=3C4=CC=CC=C4NC3[C@@]2(C1)[H])[H])[H]
Compound: Naucleidinal
SMILES: C[C@@H]1[C@@H](C=O)[C@@]2(C[C@]3(C4=C(CCN3C(C2=CO1)=O)C5=CC=CC=C5N4)[H])[H]
Compound: Naulafine
SMILES: C1=CC=C2C(=C1)C=3CCN4C(=C5C=CC=6C=NC=C(C65)C4=O)C3N2
Compound: Nb-methylusambarensine
SMILES: C/C=C\1/C[N+]2(C)CCC=3C4=CC=CC=C4NC3[C@@]2(C[C@@]1(CC=5C6=C(C=CN5)C7=CC=CC=C7N6)[H])[H]
Compound: Ochropamine
SMILES: C/C=C\1/CN(C)[C@]2(CC=3C4=CC=CC=C4N(C)C3C(CC1C2C(=O)OC)=O)[H]
Compound: Ochropposinine
SMILES: CC[C@]1(CN2CCC=3C4=CC(=C(C=C4NC3[C@@]2(C[C@@]1(CCO)[H])[H])OC)OC)[H]
Compound: O-methylgeissolaevine
SMILES: CCC1=C(CC(=O)OC)C(C=2C3=C(C=CN2)C4=CC=CC=C4N3)(OC)OC1=O
Compound: O-trimethoxy-3,4,5-benzoyl-OH-vincamajine
SMILES: C/C=C\1/CN2[C@]3(C[C@@]1(C4([C@@]2(CC5(C=6C=C(C=CC6N(C)[C@]35[H])O)[C@@]4(OC(C7=CC(=C(C(=C7)OC)OC)OC)=O)[H])[H])C(=O)OC)[H])[H]
Compound: O-trimethoxy-3,4,5-benzoyl-vincamajine
SMILES: C/C=C\1/CN2[C@]3(C[C@@]1(C4([C@@]2(CC5(C6=CC=CC=C6N(C)[C@]35[H])[C@@]4(OC(C7=CC(=C(C(=C7)OC)OC)OC)=O)[H])[H])C(=O)OC)[H])[H]
Compound: Panarine
SMILES: C/C=C\1/C[N+]2(C)[C@]3(CC=4C5=CC=CC=C5NC4[C@@]2(C[C@@]1(C3C(=O)[O-])[H])[H])[H]
Compound: Pandine
SMILES: CC[C@]1(C[C@@]23CC4([C@]5(CCN4[C@@H]21)C6=CC=CC=C6NC5=C3C(=O)OC)[H])O
Compound: Pericyclivine
SMILES: C/C=C\1/CN2[C@]3(CC=4C5=CC=CC=C5NC4[C@@]2(C[C@@]1([C@H]3C(=O)OC)[H])[H])[H]
Compound: perivine
SMILES: [H]\C(C)=C1/CN[C@@]2([H])CC3=C(NC4=CC=CC=C34)C(=O)C[C@]1([H])[C@]2([H])C(=O)OC
Compound: Picraline
SMILES: O1[C@]23NC=4C([C@@]25[C@]([C@]/6(C[C@@]3(N([C@@]1(C5)[H])C\C6=C\C)[H])[H])(COC(=O)C)C(OC)=O)=CC=CC4
Compound: Pleiocarpamine
SMILES: C/C=C\1/CN2CCC=3C4=CC=CC=C4N5C3[C@@]2(C[C@@]1([C@H]5C(=O)OC)[H])[H]
Compound: Pleiocarpine
SMILES: COC([C@@H]1C[C@@]23CCCN4CCC5(C6=CC=CC=C6N(C(=O)OC)[C@]15CC2)[C@]34[H])=O
Compound: Pleiocarpinilam
SMILES: COC([C@@H]1C[C@@]23CCCN4C(CC5(C6=CC=CC=C6N(C)[C@]15CC2)[C@]34[H])=O)=O
Compound: Pleiocarpinine
SMILES: COC([C@@H]1C[C@@]23CCCN4CCC5(C6=CC=CC=C6N(C)[C@]15CC2)[C@]34[H])=O
Compound: Pleiocarpoline
SMILES: COC([C@@H]1C[C@@]23CCC[N+]4(CCC5(C6=CC=CC=C6N(C(=O)OC)[C@]15CC2)[C@]34[H])[O-])=O
Compound: Pleiokomenine A
SMILES: CN1C=2C=CC(CC=3C=CC4=C(C3)[C@@]56CCN7CCC[C@@]8(CC([C@@]5(CC8)N4C)C(OC)=O)[C@@H]67)=CC2C9%10CCN%11CCC[C@@]%12(CC(C91CC%12)C(OC)=O)[C@@H]%10%11
Compound: Pleiokomenine B
SMILES: C1C[C@]23CC(C4(CC2)C5(CCN(C1)[C@@H]35)C6=CC(=CC=C6N4C)CC7=CC=C8C(=C7)[C@@]9%10CCN%11CCC[C@@]%12(CC([C@@]9(CC%12)N8)C(O)=O)[C@@H]%10%11)C(OC)=O
Compound: Pleiomutine
SMILES: CC[C@@]12CCCN3CCC=4C5=CC=CC=C5N([C@@](C1)(C=6C=CC7=C(C6)[C@@]89CCN%10CCC[C@@]%11(CC[C@@]8([C@@](C%11)(C(=O)OC)[H])N7C)[C@@]9%10[H])[H])C4[C@@]23[H]
Compound: Pleiomutinine
SMILES: C/C=C\1/CN2CC[C@]34CN5C6=C(C=CC=C6[C@]74[C@@]2(C[C@@]1([C@@](C(=O)OC)(N7C8=CC=CC=C83)[H])[H])[H])[C@@]9%10CCN%11CCC[C@@]%12(CC[C@@]95[C@@]%12(C)[H])[C@@]%10%11[H]
Compound: Polyneuridine
SMILES: C1C=2C=3C(NC2[C@]4(N5[C@@]1([C@]([C@](C4)(/C(/C5)=C(\C)/[H])[H])(CO)C(OC)=O)[H])[H])=CC=CC3
Compound: pseudoyohimbine
SMILES: [H][C@]12N(CCC3=C1NC4=C3C=CC=C4)C[C@]5([C@](C2)([C@@H](C(OC)=O)[C@@H](O)CC5)[H])[H]
Compound: Quebrachidine
SMILES: C/C=C\1/CN2C3C[C@@]1(C4([C@@]2(C[C@]5(C6=CC=CC=C6N[C@@]35[H])[C@@H]4O)[H])C(=O)OC)[H]
Compound: 20'-episerpentinine
SMILES: C/C=C\1/CN2CCC=3C4=CC=CC=C4[NH2+]C3[C@@]2(C[C@@]1([C@](CC5=CN6C[C@]7([C@H](C)OC=C([C@]7(CC6=C8C5=C9C=CC=CC9=N8)[H])C(=O)OC)[H])(C(=O)OC)[H])[H])[H]
Compound: Splendoline
SMILES: C[C@@H]1[C@@]2(CN3CC[C@@]45C6=CC=CC=C6N(C(CO)=O)[C@]5([C@](CO1)([C@]2(C[C@@]43O)[H])[H])[H])[H]
Compound: Strychnofoline
SMILES: C=C[C@]1(CN2CC[C@]3(C=4C=CC(=CC4N=C3O)O)[C@@]2(C[C@@]1(C[C@]5(C6=C(CCN5C)C7=CC=CC=C7N6)[H])[H])[H])[H]
Compound: Strychnogucine C
SMILES: C/C=C\1/CN2[C@](C[C@@]34C5=CC=CC=C5N6C(C=CC([C@]1(C[C@@]32[H])[H])[C@@]46[H])=O)([C@]7([C@]8([C@@]9([C@]%10(C[C@]%11([C@@]%12(CCN%11CC%10=CCO8)C%13=CC=CC=C%13N([C@@]9%12[H])C7=O)[H])[H])[H])[H])[H])[H]
Compound: Strychnohexamine
SMILES: C/C=C\1/CN2CC[C@@]34C5=CC=CC=C5N6[C@]4([C@@](C=C([C@]7(C[C@@]89C%10=CC=CC=C%10N%11C=C%12[C@]/%13(C[C@]%14([C@@]%15(CCN%14C\C%13=C\C)C%16=CC=CC=C%16N(C=C([C@]/%17(C[C@@]8(N7C\C%17=C\C)[H])[H])[C@@]9%11[H])[C@@]%12%15[H])[H])[H])[H])C6=O)([C@]1(C[C@@]32[H])[H])[H])[H]
Compound: Strychnopentamine
SMILES: C=C[C@]1(CN2CCC=3C=4C=CC(=C([C@]5(CCCN5C)[H])C4NC3[C@@]2(C[C@@]1(C[C@]6(C7=C(CCN6C)C8=CC=CC=C8N7)[H])[H])[H])O)[H]
Compound: Strychnophylline
SMILES: C=C[C@H]1CN2CCC3(C=4C=CC(=C([C@H]5CCCN5C)C4N=C3O)O)[C@@]2(C[C@@]1(C[C@]6(C7=C(CCN6C)C8=CC=CC=C8N7)[H])[H])[H]
Compound: Sungucine
SMILES: C/C=C\1/CN2CC[C@@]34C5=CC=CC=C5N6[C@]4(C(C=C([C@H]7C[C@@]89C%10=CC=CC=C%10N%11C(C=C[C@@]([C@]/%12(C[C@@]8(N7C\C%12=C\C)[H])[H])([C@@]9%11[H])[H])=O)C6=O)[C@]1(C[C@@]32[H])[H])[H]
Compound: Trimethoxy-3,4,5-cinnamate-vincamajine
SMILES: C/C=C\1/CN2[C@]3(C[C@@]1(C4([C@@]2(CC5(C6=CC=CC=C6N(C)[C@]35[H])[C@@]4(OC(\C=C\C7=CC(=C(C(=C7)OC)OC)OC)=O)[H])[H])C(=O)OC)[H])[H]
Compound: Tubotaiwine
SMILES: CC[C@]1(C2CCN3CC[C@]4(C5=CC=CC=C5NC4=C2C(=O)OC)[C@@]13[H])[H]
Compound: Villalstonine
SMILES: C/C=C\1/CN2CC[C@]34CC5C6CC7(C8=C(CC(C6CO[C@]5(C)O[C@]94[C@@]2(C[C@@]1([C@@](C(=O)OC)(N9C%10=CC=CC=C%103)[H])[H])[H])N7C)C%11=CC=CC=C%11N8C)[H]
Compound: Vincamajine
SMILES: C/C=C\1/CN2[C@]3(C[C@@]1(C4([C@@]2(CC5(C6=CC=CC=C6N(C)[C@]35[H])[C@@H]4O)[H])C(=O)OC)[H])[H]
Compound: Vincosamide
SMILES: C=C[C@@H]1[C@@]2(C[C@@]3(C4=C(CCN3C(C2=CO[C@]1(O[C@H]5[C@@H]([C@H]([C@@H]([C@@H](CO)O5)O)O)O)[H])=O)C6=CC=CC=C6N4)[H])[H]
Compound: vindolinine
SMILES: C12=CC=CC=C1N[C@@]34[C@@]25[C@@]6([C@](C[C@H]3C(=O)OC)(C=CCN6CC5)[C@@]4([H])C)[H]
Compound: Voacalgine A
SMILES: C/C=C\1/CN2CC[C@@]34C5=CC=CC=C5N6[C@@]([C@]1(C[C@]2([C@]36OC(C7=C4C=CC(=C7O)O)=O)[H])[H])(C(=O)OC)[H]
Compound: (-)-voacangine
SMILES: CC[C@H]1C[C@]2(C[C@]3(C4=C(CCN(C2)[C@@]13[H])C=5C=C(C=CC5N4)OC)C(=O)OC)[H]
Compound: voachalotine
SMILES: [C@]1([C@]2(N3[C@@](C[C@]1(/C(/C3)=C\C)[H])(C4=C(C2)C5=C(N4C)C=CC=C5)[H])[H])(C(OC)=O)CO
Compound: caracurine VII
SMILES: C1=CC=C2C(=C1)[C@]34CCN5CC6=CCO[C@H]([C@]([C@]6(C[C@@]35[H])[H])([C@@]4(N2)[H])[H])O
Compound: tipifarnib
SMILES: C1(C=C(C2=C(N1C)C=CC(=C2)[C@](C=3C=CC(=CC3)Cl)(C4=CN=CN4C)N)C=5C=C(C=CC5)Cl)=O
Compound: 7-deoxyloganetic alcohol
SMILES: [C@]12([C@@](C(=CO[C@H]1O)CO)(CC[C@@H]2C)[H])[H]
Compound: 7-deoxyloganetic aldehyde
SMILES: [C@]12([C@@](C(=CO[C@H]1O)C=O)(CC[C@@H]2C)[H])[H]
Compound: gibberellin A60
SMILES: [C@]12([C@@]3([C@@]([C@@]4(CC[C@@]5(C[C@@]4([C@H]3C(=O)O)CC5=C)O)[H])(OC1=O)[C@@H](CC2)O)[H])C
Compound: cinnamycin
SMILES: C=1C(=CC=CC1)C[C@H]2C(N[C@H](C(=O)N[C@@H]3C(N[C@H](C(NCC(N[C@H](C(=O)N[C@]4([H])[C@@H](SC[C@@H](C(N[C@H](C(N[C@@H](CCC(N)=O)C(N[C@@H](C(N[C@@H]5C(N[C@H](C(N[C@H](C(NCC(N6[C@H](C(N[C@H](C(N[C@@H](C(N2)=O)[C@@H](SC5)C)=O)CC=7C=CC=CC7)=O)CCC6)=O)=O)CC=8C=CC=CC8)=O)CNCCCC[C@H](NC4=O)C(=O)O)=O)=O)CSC3)=O)=O)CCCNC(N)=N)=O)N)C)CC(N)=O)=O)=O)[C@@H](O)C(=O)O)=O)C(C)C)=O
Compound: (2S)-2-hydroxynaringenin
SMILES: O1C2=C(C(C[C@]1(C3=CC=C(C=C3)O)O)=O)C(=CC(=C2)O)O
Compound: (2S)-2-hydroxyeriodictyol
SMILES: O1C2=C(C(C[C@]1(C3=CC(=C(C=C3)O)O)O)=O)C(=CC(=C2)O)O
Compound: (2S)-2-hydroxypinocembrin
SMILES: O1C2=C(C(C[C@]1(C3=CC=CC=C3)O)=O)C(=CC(=C2)O)O
Compound: gibberellin A61
SMILES: [C@]12([C@@]3([C@@]([C@@]4(CC[C@@H]5C[C@@]4([C@H]3C(=O)O)CC5=C)[H])(OC1=O)[C@@H](CC2)O)[H])C
Compound: gibberellin A45
SMILES: [C@]12([C@@]3([C@@]([C@@]4(CC[C@@H]5C[C@@]4([C@H]3C(=O)O)[C@@H](C5=C)O)[H])(OC1=O)CCC2)[H])C
Compound: gibberellin A63
SMILES: [C@]12([C@@]3([C@@]([C@@]4(CC[C@@H]5C[C@@]4([C@H]3C(=O)O)[C@@H](C5=C)O)[H])(OC1=O)CC[C@@H]2O)[H])C
Compound: gibberellin A67
SMILES: [C@]12([C@@]3([C@@]([C@@]4(CC[C@@]5(C[C@@]4([C@H]3C(=O)O)[C@@H](C5=C)O)O)[H])(OC1=O)CCC2)[H])C
Compound: gibberellin A68
SMILES: [C@]12([C@@]3([C@@]([C@@]4(CC[C@@H]5C[C@@]4([C@H]3C(=O)O)[C@@H](C5=C)O)[H])(OC1=O)C=C[C@@H]2O)[H])C
Compound: gibberellin A72
SMILES: [C@]12([C@@]3([C@@]([C@@]4(CC[C@@]5(C[C@@]4([C@H]3C(=O)O)[C@@H](C5=C)O)O)[H])(OC1=O)CC[C@@H]2O)[H])C
Compound: 15beta-OH gibberellin A3
SMILES: [C@]12([C@@]3([C@@]([C@@]4(CC[C@@]5(C[C@@]4([C@H]3C(=O)O)[C@@H](C5=C)O)O)[H])(OC1=O)C=C[C@@H]2O)[H])C
Compound: gibberellin A10
SMILES: [C@]12([C@@]3([C@@]([C@@]4(CC[C@@H]5C[C@@]4([C@H]3C(=O)O)C[C@@]5(C)O)[H])(OC1=O)CCC2)[H])C
Compound: gibberellin A18
SMILES: [C@@]1([C@@]2([C@@]([C@@]3(CC[C@@]4(C[C@@]3([C@H]2C(=O)O)CC4=C)O)[H])(C)CC[C@@H]1O)[H])(C)C(=O)O
Compound: gibberellin A3 norketone
SMILES: [C@]12([C@@]3([C@@]([C@@]4(CC[C@@]5(C[C@@]4([C@H]3C(=O)O)CC5=O)O)[H])(OC1=O)C=C[C@@H]2O)[H])C
Compound: rauvomitine
SMILES: [H][C@@]12[C@@H]3C[C@@]4([C@@](N(C5=CC=CC=C54)C)([C@@]6(C[C@H]1/C(/CN36)=C\C)[H])[H])[C@@H]2OC(C=7C=C(C(=C(C7)OC)OC)OC)=O
Compound: alpha-nootkatol
SMILES: C12=C[C@@H](C[C@H]([C@@]1(C[C@@H](CC2)C(=C)C)C)C)O
Compound: 6-isopropenyl-4,4a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-ol
SMILES: C12=CC(CC(C1(CC(CC2)C(=C)C)C)C)O
Compound: 4a,5-dihydro-ML-236C carboxylate
SMILES: [C@@]12(CCCC[C@@]1(C=C[C@@H]([C@@H]2CC[C@H](C[C@H](CC(=O)[O-])O)O)C)[H])[H]
Compound: 3alpha-hydroxy-3,5-dihydro-ML-236C carboxylate
SMILES: [C@@]12(CCCCC1=C[C@H]([C@@H]([C@@H]2CC[C@H](C[C@H](CC(=O)[O-])O)O)C)O)[H]
Compound: ML-236C carboxylate
SMILES: [C@@]12(CCCC=C1C=C[C@@H]([C@@H]2CC[C@H](C[C@H](CC(=O)[O-])O)O)C)[H]
Compound: ML-236A carboxylate
SMILES: [C@@]12([C@H](CCC=C1C=C[C@@H]([C@@H]2CC[C@H](C[C@H](CC(=O)[O-])O)O)C)O)[H]
Compound: mevinic acid anion
SMILES: [C@@]12([C@H](CCC=C1C=C[C@@H]([C@@H]2CC[C@H](C[C@H](CC(=O)[O-])O)O)C)OC([C@H](CC)C)=O)[H]
Compound: retuline
SMILES: OC[C@@H]1[C@@]2(N(C=3C([C@@]42[C@H]5N(CC4)C\C(\[C@@]1(C5)[H])=C\C)=CC=CC3)C(C)=O)[H]
Compound: equisetin(1-)
SMILES: C1C[C@H](C[C@@]2([C@@]1([C@@]([C@@](C=C2)(/C=C/C)[H])(\C(\[O-])=C/3\C(N([C@H](C3=O)CO)C)=O)C)[H])[H])C
Compound: trichosetin(1-)
SMILES: C1C[C@H](C[C@@]2([C@@]1([C@@]([C@@](C=C2)(/C=C/C)[H])(\C(\[O-])=C/3\C(N[C@H](C3=O)CO)=O)C)[H])[H])C
Compound: tabernaemontanine
SMILES: CC[C@@H]1CN(C)[C@]2(CC=3C4=CC=CC=C4NC3C(C[C@@]1([C@@]2(C(=O)OC)[H])[H])=O)[H]
Compound: abediterol
SMILES: C1=CC=CC(=C1)C(COCCCCCCNC[C@@H](C2=CC=C(C3=C2C=CC(N3)=O)O)O)(F)F
Compound: (2,2,3-trimethylcyclopent-3-en-1-yl)acetonitrile
SMILES: C(#N)CC1C(C(=CC1)C)(C)C
Compound: oct-5-enal
SMILES: C(CCCC(=C(CC)[H])[H])=O
Compound: 2beta-hydroxy-5-epi-aristolochene
SMILES: C1=2C[C@@H](C[C@H]([C@]1(C[C@@H](CC2)C(=C)C)C)C)O
Compound: (-)-4-epi-eremophilene
SMILES: C12=CCC[C@H]([C@]1(C[C@@H](CC2)C(=C)C)C)C
Compound: 4-epi-eremophilene-2beta-ol
SMILES: C12=C[C@@H](C[C@H]([C@]1(C[C@@H](CC2)C(=C)C)C)C)O
Compound: (-)-eremophilene
SMILES: C=1CC[C@@H]([C@@]2(C1CC[C@H](C2)C(C)=C)C)C
Compound: (R)-S-adenosyl-L-methionine zwitterion
SMILES: C[S@+](CC[C@H]([NH3+])C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=NC3=C2N=CN=C3N
Compound: (S)-S-adenosyl-L-methionine zwitterion
SMILES: C[S@@+](CC[C@H]([NH3+])C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=NC3=C2N=CN=C3N
Compound: sideretin (reduced form)
SMILES: C=1(C2=C(C(=C(C1OC)O)O)OC(C=C2)=O)O
Compound: sideretin (oxidized form)
SMILES: C1(C2=C(C(C(=C1OC)O)=O)OC(C=C2)=O)=O
Compound: 5,6-dihydrouridine 5'-monophosphate(2-)
SMILES: [C@@H]1(N2C(NC(=O)CC2)=O)O[C@H](COP([O-])([O-])=O)[C@H]([C@H]1O)O
Compound: 1beta-methyl-gibberellin A4
SMILES: [C@]12([C@@]3([C@@]([C@@]4(CC[C@@]5(C[C@@]4([C@H]3C(=O)O)CC5=C)[H])[H])(OC1=O)[C@@H](C[C@@H]2O)C)[H])C
Compound: 1alpha-methyl-gibberellin A4
SMILES: [C@]12([C@@]3([C@@]([C@@]4(CC[C@@]5(C[C@@]4([C@H]3C(=O)O)CC5=C)[H])[H])(OC1=O)[C@H](C[C@@H]2O)C)[H])C
Compound: 2beta-methyl-gibberellin A4
SMILES: [C@]12([C@@]3([C@@]([C@@]4(CC[C@@]5(C[C@@]4([C@H]3C(=O)O)CC5=C)[H])[H])(OC1=O)C[C@@H]([C@@H]2O)C)[H])C
Compound: 2alpha-methyl-gibberellin A4
SMILES: [C@]12([C@@]3([C@@]([C@@]4(CC[C@@]5(C[C@@]4([C@H]3C(=O)O)CC5=C)[H])[H])(OC1=O)C[C@H]([C@@H]2O)C)[H])C
Compound: 2beta-methyl-gibberellin A1
SMILES: [C@]12([C@@]3([C@@]([C@@]4(CC[C@@]5(C[C@@]4([C@H]3C(=O)O)CC5=C)O)[H])(OC1=O)C[C@@H]([C@@H]2O)C)[H])C
Compound: 2alpha-methyl-gibberellin A1
SMILES: [C@]12([C@@]3([C@@]([C@@]4(CC[C@@]5(C[C@@]4([C@H]3C(=O)O)CC5=C)O)[H])(OC1=O)C[C@H]([C@@H]2O)C)[H])C
Compound: 3beta-chloro-gibberellin A9
SMILES: [C@]12([C@@]3([C@@]([C@@]4(CC[C@@]5(C[C@@]4([C@H]3C(=O)O)CC5=C)[H])[H])(OC1=O)CC[C@@H]2Cl)[H])C
Compound: 3beta-fluoro-gibberellin A9
SMILES: [C@]12([C@@]3([C@@]([C@@]4(CC[C@@]5(C[C@@]4([C@H]3C(=O)O)CC5=C)[H])[H])(OC1=O)CC[C@@H]2F)[H])C
Compound: 3-epi-gibberellin A1
SMILES: [C@]12([C@@]3([C@@]([C@@]4(CC[C@@]5(C[C@@]4([C@H]3C(=O)O)CC5=C)O)[H])(OC1=O)CC[C@H]2O)[H])C
Compound: 3-epi-gibberellin A4
SMILES: [C@]12([C@@]3([C@@]([C@@]4(CC[C@@]5(C[C@@]4([C@H]3C(=O)O)CC5=C)[H])[H])(OC1=O)CC[C@H]2O)[H])C
Compound: (E)-sinapaldehyde 4-O-beta-D-glucopyranoside
SMILES: C=1(C(=CC(/C=C/C=O)=CC1OC)OC)O[C@@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2O)O)CO
Compound: nitroproston
SMILES: [C@@H]1(C(C[C@H]([C@@H]1/C=C/[C@H](CCCCC)O)O)=O)C/C=C\CCCC(OC(CO[N+]([O-])=O)CO[N+](=O)[O-])=O
Compound: 8-(2-carboxyethyl)-2,7-dimethyl-3-vinyl-9-(phenyldiazenyl)dipyrrin-1(10H)-one
SMILES: C1(=C(NC(/C(=C/2\NC(C(=C2C=C)C)=O)/[H])=C1C)N=NC=3C=CC=CC3)CCC(O)=O
Compound: 8-(2-carboxyethyl)-2,7-dimethyl-3-vinyl-9-{2-[2-(ethoxycarbonyl)phenyl]diazenyl}dipyrrin-1(10H)-one
SMILES: C1(=C(NC(/C(=C/2\NC(C(=C2C=C)C)=O)/[H])=C1C)N=NC=3C=CC=CC3C(=O)OCC)CCC(O)=O
Compound: 8-(2-carboxyethyl)-2,7-dimethyl-3-vinyl-9-[2-(4-sulfophenyl)diazenyl]dipyrrin-1(10H)-one
SMILES: C1(=C(NC(/C(=C/2\NC(C(=C2C=C)C)=O)/[H])=C1C)N=NC=3C=CC(=CC3)S(=O)(=O)O)CCC(O)=O
Compound: trichosetin
SMILES: C1C[C@H](C[C@@]2([C@@]1([C@@]([C@@](C=C2)(/C=C/C)[H])(\C(\O)=C/3\C(N[C@H](C3=O)CO)=O)C)[H])[H])C
Compound: 3-[(2E)-4-methyl-5-[(Z)-(4-methyl-5-oxo-3-vinyl-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-2-(phenylhydrazono)-2H-pyrrol-3-yl]propanoic acid
SMILES: C=1(/C(/N=C(/C(=C/2\N(C(C(=C2C=C)C)=O)[H])/[H])C1C)=N\NC=3C=CC=CC3)CCC(O)=O
Compound: equisetin
SMILES: C1C[C@H](C[C@@]2([C@@]1([C@@]([C@@](C=C2)(/C=C/C)[H])(\C(\O)=C/3\C(N([C@H](C3=O)CO)C)=O)C)[H])[H])C
Compound: bilirubin IIIalpha
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: bilirubin XIIIalpha
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: 4-hydroxy-indole-3-carbonyl nitrile
SMILES: C=1C2=C(C(=CC1)O)C(=CN2)C(C#N)=O
Compound: indole-3-carbonyl nitrile
SMILES: C=1C2=C(C=CC1)C(=CN2)C(C#N)=O
Compound: erythrulose 1-phosphate
SMILES: OCC(O)C(=O)COP(O)(O)=O
Compound: biotripyrrin-a
SMILES: C1(=CC=2NC(=C(C2C)CCC(=O)O)C=C3NC(C(=C3CCC(=O)O)C)=O)NC(C(=C1C=C)C)=O
Compound: biotripyrrin-b
SMILES: C1(=CC=2NC(=C(C2C)CCC(=O)O)C=C3NC(C(=C3CCC(=O)O)C)=O)NC(C(=C1C)C=C)=O
Compound: 5-(2-aminoethoxy)methyl-2'-deoxyuridine
SMILES: N1(C(NC(C(=C1)COCCN)=O)=O)[C@H]2C[C@@H]([C@H](O2)CO)O
Compound: 5-(2-aminoethyl)-2'-deoxyuridine
SMILES: N1(C(NC(C(=C1)CCN)=O)=O)[C@H]2C[C@@H]([C@H](O2)CO)O
Compound: (2S)-1-(6-chloro-5-fluoroindol-1-yl)-propan-2-amine
SMILES: C[C@@H](CN1C=CC2=CC(=C(C=C21)Cl)F)N
Compound: ditrans,polycis-dodecaprenyl phosphate-GalA(2-)
SMILES: O1[C@@H]([C@H](O)[C@@H]([C@H]([C@@H]1OP(=O)([O-])OC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC/C=C(\CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\CC\C=C(\CCC=C(C)C)/C)/C)/C)O)O)C([O-])=O
Compound: all-trans-3,4-didehydro-13,14-dihydroretinol
SMILES: C1(C)(C)C(\C=C\C(=C\C=C\C(CCO)C)\C)=C(C)C=CC1
Compound: (2R)-2-hydroxyeriodictyol
SMILES: O1C2=C(C(C[C@@]1(C3=CC(=C(C=C3)O)O)O)=O)C(=CC(=C2)O)O
Compound: 2-(3,4-dihydroxyphenyl)-2,5,7-trihydroxy-2,3-dihydro-4H-chromen-4-one
SMILES: O1C2=C(C(CC1(C3=CC(=C(C=C3)O)O)O)=O)C(=CC(=C2)O)O
Compound: (2R)-2-hydroxynaringenin
SMILES: O1C2=C(C(C[C@@]1(C3=CC=C(C=C3)O)O)=O)C(=CC(=C2)O)O
Compound: 2,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one
SMILES: O1C2=C(C(CC1(C3=CC=C(C=C3)O)O)=O)C(=CC(=C2)O)O
Compound: (2R)-2-hydroxypinocembrin
SMILES: O1C2=C(C(C[C@@]1(C3=CC=CC=C3)O)=O)C(=CC(=C2)O)O
Compound: 2,5,7-trihydroxy-2-phenyl-2,3-dihydro-4H-chromen-4-one
SMILES: O1C2=C(C(CC1(C3=CC=CC=C3)O)=O)C(=CC(=C2)O)O
Compound: threonyl-3-sulfoalanine
SMILES: S(CC(NC(=O)C(N)C(O)C)C(O)=O)(O)(=O)=O
Compound: benz[a]anthracene 5,6-oxide
SMILES: C12=CC=CC=C1C=C3C(=C2)C=4C=CC=CC4C5C3O5
Compound: (3E)-3-hexadecenoic acid
SMILES: C(CCCCCCC/C=C/CC(O)=O)CCCC
Compound: (Z)-4',6-dihydroxyaurone 6-glucoside
SMILES: C=1C=C(C=CC1/C=C\2/C(C=3C=CC(=CC3O2)OC4C(C(C(C(CO)O4)O)O)O)=O)O
Compound: 1,2-di-(9Z,12Z,15Z-octadecatrienoyl)-3-(galactosyl-alpha-1-6-galactosyl-beta-1)-glycerol
SMILES: O1[C@@H]([C@H](O)C(O)C(O)[C@@H]1OC[C@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)CO[C@@H]2O[C@@H]([C@H](O)C(O)C2O)CO
Compound: 11,12-epoxy-3-methylcholanthrene
SMILES: C=12C3=C(C=4C=CC=CC4C5C3O5)C=C6C1C(=C(C=C6)C)CC2
Compound: erucamide
SMILES: O=C(N)CCCCCCCCCCC/C=C\CCCCCCCC
Compound: 16-hydroxy-10-oxohexadecanoic acid
SMILES: C(CCCC(CCCCCCO)=O)CCCCC(O)=O
Compound: 2,3-dihydro-2,3-dihydroxy-4-(4-methoxyphenyl)-1H-phenalen-1-one
SMILES: OC1C=2C=3C(C(=O)C1O)=CC=CC3C=CC2C4=CC=C(OC)C=C4
Compound: 6''-malonylastragalin
SMILES: O=C1C=2C(OC(C=3C=CC(=CC3)O)=C1OC4C(O)C(O)C(C(O4)COC(CC(=O)O)=O)O)=CC(=CC2O)O
Compound: 6''-O-acetylgenistin
SMILES: C1(OC2=CC(O)=C3C(OC=C(C3=O)C4=CC=C(O)C=C4)=C2)OC(COC(C)=O)C(O)C(O)C1O
Compound: octadeca-9,12-diynoic acid
SMILES: C(#CCC#CCCCCCCCC(O)=O)CCCCC
Compound: 9-OxoOTrE
SMILES: O=C(CCCCCCCC(O)=O)/C=C/C=C\C/C=C\CC
Compound: Acrimarine H
SMILES: C1=CC=C(C2=C1C(C=3C(=C(C(=CC3N2C)OC)C(C=4C(=CC5=C(C4)C=CC(O5)=O)OC)C=C(C)C)O)=O)O
Compound: alpha-rhamnorobin
SMILES: OC=1C=C(C=C2C1C(=O)C(=C(C=3C=CC(=CC3)O)O2)O)OC4OC(C(C)O)C(C4O)O
Compound: auxin a
SMILES: CCC(C)C1CC(C(C)CC)C(=C1)C(CC(C(C(=O)O)O)O)O
Compound: Calenduloside B
SMILES: C1C(C(C2C(C1)(C3C(CC2)(C4(C(=CC3)C5C(CC4)(CCC(C5)(C)C)C(=O)OC6OC(C(C(C6O)O)O)CO)C)C)C)(C)C)OC7C(C(C(C(O7)CO)OC8OC(C(C(C8O)O)O)CO)O)O
Compound: Cappariloside A
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C3=C(NC=C3CC#N)C=CC2)CO
Compound: dihydrofukinolide
SMILES: C[C@H]1CC[C@@H]([C@@]2([C@H]([C@]3(C[C@]12C)C(=O)OCC3=C)OC(C)=O)[H])OC(=O)[C@@H](C)CC
Compound: Ganoderic acid F
SMILES: [C@@]12([C@@H](C(C3=C([C@@]1(C(C[C@@]2([C@@H](CC(CC(C(O)=O)C)=O)C)[H])=O)C)C(C[C@@]4([C@@]3(CCC(C4(C)C)=O)C)[H])=O)=O)OC(=O)C)C
Compound: ganoderol B
SMILES: C1([C@]2([C@](CC[C@@H]1O)(C=3C(=CC2)[C@]4([C@@](CC3)(C)[C@](CC4)([C@@H](CC/C=C(/CO)\C)C)[H])C)C)[H])(C)C
Compound: gingerenone B
SMILES: C=1(C(=CC=C(C1)CCC(/C=C/CCC=2C=C(C(=C(C2)OC)O)OC)=O)O)OC
Compound: isopeonidin 3-rutinoside
SMILES: O(C1=CC=2C(O)=CC(O)=CC2[O+]=C1C3=CC=C(C(=C3)O)OC)[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@@H]([C@H]([C@H]5O)O)O)[C@H]([C@@H]([C@H]4O)O)O
Compound: isopersin
SMILES: CC(=O)O[C@H](CC(CCCCCCC/C=C\C/C=C\CCCCC)=O)CO
Compound: isosojagol
SMILES: CC(C)=CCC1=C(C=CC=2C3=C(C=4C=CC(=CC4OC3=O)O)OC12)O
Compound: licoagroside B
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC=CC2=O)C)COC(=O)CC(CC(O)=O)(C)O
Compound: methyl N-methylanthranilate
SMILES: CNC1=CC=CC=C1C(OC)=O
Compound: N-malonyltryptophan
SMILES: C=12C=CC=CC1NC=C2CC(NC(CC(=O)O)=O)C(O)=O
Compound: panaquinquecol 1
SMILES: CCCCCCCC(C(CC#CC#CC(C=C)O)O)OC
Compound: PE(20:2(11Z,14Z)/18:1(9Z))
SMILES: [C@](COC(=O)CCCC/C=C/CCC/C=C\C/C=C\CCCCC)(OC(=O)CCCCCCC/C=C\CCCCCCCC)([H])COP(OCCN)(O)=O
Compound: PIP(18:0/16:0)
SMILES: [C@@H]1(C(C(C([C@H](C1O)OP(=O)(O)O)O)O)O)OP(OC[C@](COC(CCCCCCCCCCCCCCCCC)=O)([H])OC(CCCCCCCCCCCCCCC)=O)(O)=O
Compound: PIP(18:1(11Z)/20:4(5Z,8Z,11Z,14Z))
SMILES: O(C[C@](COP(O)(=O)O[C@H]1C(C(C([C@H](C1O)OP(=O)(O)O)O)O)O)(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)[H])C(CCCCCCCCC/C=C\CCCCCC)=O
Compound: Polyoxyethylene (600) monoricinoleate
SMILES: CCCCCCC(C\C=C\CCCCCCCC(=O)OCCC)O
Compound: (3S)-3,7-dimethyloct-7-en-1-yl phenylacetate
SMILES: C1=CC(=CC=C1)CC(OCC[C@H](CCCC(=C)C)C)=O
Compound: sedanonic acid
SMILES: CCCCC(C1CCCC=C1C(=O)O)=O
Compound: Soyacerebroside I
SMILES: O(C[C@@H]([C@@H](/C=C/CC/C=C/CCCCCCCCC)O)NC(=O)[C@@H](CCCCCCCCCCCCCC)O)[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
Compound: yucalexin P8
SMILES: [C@]123[C@H](O1)[C@](C(C=C2[C@]4([C@](CC3)(C([C@@H](C(C4)=O)O)(C)C)[H])C)=O)(C=C)C
Compound: zealexin A1
SMILES: C1(C(O)=O)=CC[C@@](C=2CC(CCC2)(C)C)(CC1)[H]
Compound: 3-methyl-4-nitrocatechol
SMILES: C1(=C(C(=CC=C1O)[N+]([O-])=O)C)O
Compound: 2-chloro-6-nitrotoluene
SMILES: C1(=C(C(=CC=C1)[N+](=O)[O-])C)Cl
Compound: 4-chloro-3-methylcatechol
SMILES: C=1(C(=C(C=CC1O)Cl)C)O
Compound: 2-chloro-4-nitrotoluene
SMILES: C1(=C(C=CC(=C1)[N+](=O)[O-])C)Cl
Compound: 3-chloro-4-methylcatechol
SMILES: C=1(C(=C(C=CC1O)C)Cl)O
Compound: 3,4-dinitrotoluene
SMILES: C1=C(C(=CC=C1C)[N+]([O-])=O)[N+](=O)[O-]
Compound: 5-methyl-3-nitrocatechol
SMILES: C1(=CC(=CC(=C1O)[N+]([O-])=O)C)O
Compound: 2,3-dinitrotoluene
SMILES: C1=CC=C(C(=C1C)[N+]([O-])=O)[N+]([O-])=O
Compound: 4-methyl-3-nitrocatechol(1-)
SMILES: C1=CC(=C(C(=C1O)[O-])[N+]([O-])=O)C
Compound: anagrelide
SMILES: Clc1ccc2N=C3NC(=O)CN3Cc2c1Cl
Compound: (Z)-desmethyldoxepin
SMILES: O1CC=2C(/C(/C=3C1=CC=CC3)=C(/CCNC)\[H])=CC=CC2
Compound: (E)-desmethyldoxepin
SMILES: O1CC=2C(/C(/C=3C1=CC=CC3)=C(/[H])\CCNC)=CC=CC2
Compound: ditrans,polycis-dodecaprenyl phosphate(2-)
SMILES: [O-]P(=O)([O-])OC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC/C=C(\CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\CC\C=C(\CCC=C(C)C)/C)/C)/C
Compound: 4-methyl-3-nitrocatechol
SMILES: C1=CC(=C(C(=C1O)O)[N+]([O-])=O)C
Compound: PC(16:0/3:1)
SMILES: [C@](COC(=O)CCCCCCCCCCCCCCC)(OC(=O)C=C)([H])COP(OCC[N+](C)(C)C)([O-])=O
Compound: Cer(d18:1/19:0)
SMILES: [C@]([C@@](/C=C/CCCCCCCCCCCCC)(O)[H])(NC(=O)CCCCCCCCCCCCCCCCCC)([H])CO
Compound: ditrans,polycis-dodecaprenyl phosphate
SMILES: OP(=O)(O)OC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC/C=C(\CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\CC\C=C(\CCC=C(C)C)/C)/C)/C
Compound: ditrans,polycis-dodecaprenyl phosphate-GalA
SMILES: O1[C@@H]([C@H](O)[C@@H]([C@H]([C@@H]1OP(=O)(O)OC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC/C=C(\CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\CC\C=C(\CCC=C(C)C)/C)/C)/C)O)O)C(O)=O
Compound: 4-(N-acetyl-beta-D-glucosaminyl)-D-ribitol 1-phosphate
SMILES: P(=O)(O)(OC[C@@H]([C@@H]([C@@H](CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(C)=O)O)O)O
Compound: trans-feruloylacetyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C(C(NCCC(NCCSC(=O)CC(=O)/C=C/C4=CC=C(C(=C4)OC)O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: trans-6-hydroxyferuloyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C(C(NCCC(NCCSC(=O)/C=C/C4=C(C=C(C(=C4)OC)O)O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: gevotroline
SMILES: N1(CC2=C(CC1)NC=3C=CC(=CC23)F)CCCC4=CN=CC=C4
Compound: gevotroline(1+)
SMILES: N1(CC2=C(CC1)NC=3C=CC(=CC23)F)CCCC4=CN=CC=C4.[H+]
Compound: 4-O-beta-D-glucosyl-trans-caffeic acid
SMILES: C=1(C=C(C=CC1O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)/C=C/C(=O)O)O
Compound: 3-[(3-aminopropyl)amino]-4-hydroxybenzoic acid
SMILES: OC1=C(NCCCN)C=C(C(O)=O)C=C1
Compound: 3-hydroxy-L-tryptophan
SMILES: C1(=CNC2=C1C=CC=C2)C([C@@H](C(=O)O)N)O
Compound: trans-feruloylacetyl-CoA
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C(C(NCCC(NCCSC(=O)CC(=O)/C=C/C4=CC=C(C(=C4)OC)O)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O
Compound: pectenotoxin-11
SMILES: [C@@]123O[C@@](CC1)(C[C@@H](O2)[C@H]4O[C@@]([C@H]([C@H]5O[C@]6(CCC[C@@H]([C@H](C(O[C@@H]7[C@@H]([C@@H]([C@]8(OCC[C@H]([C@H]8O)C)O)O[C@@]7(C=CC(=C[C@@H](C[C@@]9(O[C@@H]3CC9)C)C)C)[H])O)=O)C)O6)CC5)O)(CC4=O)C)C
Compound: trans-2,4-dihydroxy-cinnamoyl-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=C/C=4C(=CC(=CC4)O)O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: alpha-D-galactosamine 1-phosphate(1-)
SMILES: [C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)[NH3+])OP([O-])(=O)[O-]
Compound: saxitoxin acetate
SMILES: N1C(N2[C@@]3([C@]([C@@H]1COC(N)=O)(NC(N3)=N)[H])C(CC2)(O)O)=N.CC(=O)O.CC(=O)O
Compound: omega-conotoxin MVIIA
SMILES: N1CC(N[C@H](C(NCC(N[C@H](C(N[C@H](C(N[C@@H]2C(N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(=O)N[C@@H]3C(N[C@H](C(N[C@H](C(NCC(=O)N[C@H](C(=O)N[C@H](C(N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(N[C@H](C(N)=O)CSSC3)=O)CCCCN)CO)CCCNC(=N)N)=O)CSSC2)CO)=O)C(O)C)=O)CSSC[C@@H](C(N[C@H](C1=O)CCCCN)=O)N)=O)CC(O)=O)=O)CC=4C=CC(=CC4)O)CCSC)=O)CC(C)C)CCCNC(=N)N)CO)=O)=O)CCCCN)=O)C)=O)=O)CCCCN)=O
Compound: 5-aminoimidazol-3-ium ribonucleoside
SMILES: O1[C@@H]([C@H]([C@H]([C@@H]1N2C(=C[NH+]=C2)N)O)O)CO
Compound: guanosine 3'-diphosphate 5'-triphosphate hexaanion
SMILES: C1(=O)NC(=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OP(=O)(OP(=O)([O-])[O-])[O-])[O-])[C@@H](OP(OP(O)(=O)[O-])(=O)[O-])[C@H]3O)N
Compound: alpha-D-galactosamine 1-phosphate
SMILES: O1[C@@H]([C@@H]([C@@H]([C@H]([C@H]1OP(=O)(O)O)N)O)O)CO
Compound: alpha-D-galactosamine 1-phosphate zwitterion
SMILES: O1[C@@H]([C@@H]([C@@H]([C@H]([C@H]1OP(O)(=O)[O-])[NH3+])O)O)CO
Compound: 4-hydroxy-D-valine
SMILES: C(=O)(O)[C@H](N)C(C)CO
Compound: 6,12-dimethyldibenzo[d,d']benzo[1,2-b:4,5-b']bisthiophene
SMILES: C12=C(C3=C(C(=C1SC4=C2C=CC=C4)C)C5=C(S3)C=CC=C5)C
Compound: 3-hydroxy-L-valine
SMILES: C(=O)(O)[C@@H](N)C(C)(C)O
Compound: 5-aminoimidazole ribonucleoside
SMILES: O1[C@@H]([C@H]([C@H]([C@@H]1N2C(=CN=C2)N)O)O)CO
Compound: vibegron
SMILES: C(NC1=CC=C(C=C1)C[C@@H]2CC[C@@H](N2)[C@@H](C3=CC=CC=C3)O)([C@H]4N5C(C=CN=C5CC4)=O)=O
Compound: 2-aminooctanoate
SMILES: C(=O)([O-])C(CCCCCC)N
Compound: 1-carboxyheptan-1-aminium
SMILES: C(=O)(O)C(CCCCCC)[NH3+]
Compound: gamma-carboxy-L-glutamate(3-)
SMILES: C(C[C@@H](C([O-])=O)N)(C([O-])=O)C([O-])=O
Compound: N-caffeoylputrescine glycoside
SMILES: C1(C(O)C(CO)OC(C1O)OC=2C=C(C=CC2O)\C=C\C(=O)NCCCCN)O
Compound: feruloylglycoside
SMILES: C1(C(O)C(CO)OC(C1O)OC=2C(=CC=C(/C=C/C(=O)O)C2)OC)O
Compound: nonanedioic acid monoglycoside
SMILES: C1(C(OC(C(C1O)O)CO)OC(CCCCCCCC(O)=O)=O)O
Compound: lificiguat
SMILES: C(N1N=C(C2=C1C=CC=C2)C=3OC(=CC3)CO)C=4C=CC=CC4
Compound: praliciguat
SMILES: C=1(C(=CN=C(N1)C=2C=C(N(N2)CC=3C(=CC=CC3)F)C=4C=CON4)F)NCC(O)(C(F)(F)F)C(F)(F)F
Compound: vericiguat
SMILES: N=1C(=NC(=C(C1N)NC(=O)OC)N)C=2C3=C(N(N2)CC=4C(=CC=CC4)F)N=CC(=C3)F
Compound: cinaciguat
SMILES: C=1C=CC=C(C1)CCC2=CC=C(C=C2)COC3=C(C=CC=C3)CCN(CCCCC(O)=O)CC4=CC=C(C=C4)C(O)=O
Compound: BAY 41-2272
SMILES: C(N1N=C(C2=C1N=CC=C2)C=3N=C(C(=CN3)C4CC4)N)C=5C=CC=CC5F
Compound: feruloyl-3-methoxytyramine glycoside
SMILES: C1(C(O)C(CO)OC(C1O)OC=2C=CC(/C=C/C(=O)NCCC3=CC(=C(C=C3)O)OC)=CC2OC)O
Compound: lepirudin
SMILES: C(N1[C@H](C(N[C@H](C(N2[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@@H](CC(=O)O)C(NCC(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N3[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)O)CCC(=O)N)=O)CC(C)C)=O)CC4=CC=C(O)C=C4)=O)CCC(=O)O)=O)CCC(=O)O)=O)CCC3)=O)[C@H](CC)C)=O)CCC(=O)O)=O)CCC(=O)O)=O)CC=5C=CC=CC5)=O)CC(=O)O)=O)=O)=O)CC(=O)N)=O)CC=6N=CNC6)=O)CO)=O)CCC(=O)N)=O)CCC2)=O)CCCCN)=O)CCC1)([C@@H](NC(=O)CNC([C@@H](NC(=O)CNC([C@@H](NC([C@@H](NC([C@H]7NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC(CNC([C@@H](NC([C@@H](NC(CNC([C@@H](NC([C@@H](NC([C@H]8NC([C@@H](NC([C@@H](NC(CNC([C@@H](NC(CNC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC(CNC([C@@H](NC([C@@H](NC([C@@H](NC([C@H]9NC([C@@H](NC([C@@H](NC([C@@H](NC(CNC([C@@H](NC([C@@H](NC([C@@H](NC([C@H](CSSC9)NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@H](CC(C)C)N)=O)[C@H](O)C)=O)CC%10=CC=C(C=C%10)O)=O)[C@H](O)C)=O)CC(=O)O)=O)=O)[C@H](O)C)=O)CCC(=O)O)=O)CO)=O)=O)CCC(=O)N)=O)CC(=O)N)=O)CC(C)C)=O)=O)CC(C)C)=O)CSSC8)=O)CCC(=O)O)=O)=O)CO)=O)CC(=O)N)=O)C(C)C)=O)CSSC7)=O)=O)CCC(=O)N)=O)=O)CC(=O)N)=O)CCCCN)=O)=O)[C@H](CC)C)=O)CC(C)C)=O)=O)CO)=O)CC(=O)O)=O)=O)CCC(=O)O)=O)CCCCN)=O)CC(=O)N)=O)CCC(=O)N)=O)=O)C(C)C)=O)[C@H](O)C)=O)CCC(=O)O)=O)[C@H](O)C)=O
Compound: S-(1,2-dicarboxyethyl)glutathione
SMILES: S(C[C@H](N)C(=O)N(C(=O)CC[C@H](N)C(O)=O)CC(O)=O)C(CC(O)=O)C(O)=O
Compound: CMB4563
SMILES: N1=C2C(C=C(C=C2)C3=CN=CC=C3)=C4C(=C1)N(C(N4C5=CC=C(C=C5)N6C=CC=C6)=O)C
Compound: octadec-17-ynoic acid
SMILES: C(CCCC(O)=O)CCCCCCCCCCCC#C
Compound: bisphenol F diglycidyl ether
SMILES: O1C(C1)COC2=CC=C(CC3=CC=C(OCC4OC4)C=C3)C=C2
Compound: dabuzalgron
SMILES: C=1(C=CC(=C(C1C)NS(C)(=O)=O)Cl)OCC2=NCCN2
Compound: acetyl-AMP(1-)
SMILES: NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(C)=O)[O-])[C@@H](O)[C@H]3O
Compound: mutildienyl 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])CCC2)C(=C)C)C
Compound: premutilin
SMILES: [C@]123[C@H](C[C@](C[C@H]([C@@]([C@@]1(CCC2)[H])(C(CC3)C)C)O)(C)C=C)C
Compound: cyclic hexaadenylate(6-)
SMILES: NC1=NC=NC2=C1N=CN2[C@@]3(O[C@@]4(COP(=O)([O-])O[C@@]5([C@](O[C@@](N6C=7N=CN=C(N)C7N=C6)([C@@H]5O)[H])(COP(=O)([O-])O[C@@]8([C@](O[C@@](N9C=%10N=CN=C(N)C%10N=C9)([C@@H]8O)[H])(COP(=O)([O-])O[C@@]%11([C@](O[C@@](N%12C=%13N=CN=C(N)C%13N=C%12)([C@@H]%11O)[H])(COP(=O)([O-])O[C@@]%14([C@](O[C@@](N%15C=%16N=CN=C(N)C%16N=C%15)([C@@H]%14O)[H])(COP(=O)([O-])O[C@@]%17([C@](O[C@@](N%18C=%19N=CN=C(N)C%19N=C%18)([C@@H]%17O)[H])(COP(=O)([O-])O[C@]4([C@H]3O)[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H]
Compound: cyclic tetraadenylate(4-)
SMILES: NC1=NC=NC2=C1N=CN2[C@@]3(O[C@@]4(COP(=O)([O-])O[C@@]5([C@](O[C@@](N6C=7N=CN=C(N)C7N=C6)([C@@H]5O)[H])(COP(=O)([O-])O[C@@]8([C@](O[C@@](N9C=%10N=CN=C(N)C%10N=C9)([C@@H]8O)[H])(COP(=O)([O-])O[C@@]%11([C@](O[C@@](N%12C=%13N=CN=C(N)C%13N=C%12)([C@@H]%11O)[H])(COP(=O)([O-])O[C@]4([C@H]3O)[H])[H])[H])[H])[H])[H])[H])[H])[H]
Compound: 5'-hydroxy-diadenylate with a cyclic 2',3' phosphate
SMILES: NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](CO)[C@@H](OP(OC[C@H]4O[C@@H](N5C=6N=CN=C(N)C6N=C5)[C@H]7[C@@H]4OP([O-])(=O)O7)(=O)[O-])[C@H]3O
Compound: alpha-D-Glcp-(1->2)-D-Glcp
SMILES: C1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
Compound: harderoheme III(3-)
SMILES: C1=2N3C(C=C4[N+]5=C(C=C6N7C(=CC8=[N+](C(=C1)C(=C8CCC(=O)[O-])C)[Fe-2]375)C(=C6C)CCC(=O)[O-])C(=C4C)CCC(=O)[O-])=C(C2C)C=C
Compound: 8beta-hydroxygermacra-1(10),4,11(13)-trien-12-oate
SMILES: C\C1=C/C[C@@H]([C@H](O)C\C(C)=C\CC1)C(=C)C([O-])=O
Compound: inunolide
SMILES: C1[C@]2([C@](CC(=CCCC(=C1)C)C)([H])OC(C2=C)=O)[H]
Compound: 6alpha,8beta-hydroxygermacra-1(10),4,11(13)-trien-12-oate
SMILES: C\C1=C/CC\C(C)=C\[C@@H](O)[C@@H]([C@H](O)C1)C(=C)C([O-])=O
Compound: 1,2-dichloropropane
SMILES: CC(CCl)Cl
Compound: (R)-1,2-dichloropropane
SMILES: C[C@H](CCl)Cl
Compound: 8-epi-inunolide
SMILES: [H][C@]12C\C(C)=C\CC\C(C)=C\C[C@]1([H])C(=C)C(=O)O2
Compound: (S)-1,2-dichloropropane
SMILES: C[C@@H](CCl)Cl
Compound: 2-O-sulfo-2'-O-stearoyl-alpha,alpha-trehalose(1-)
SMILES: [C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)OS(=O)([O-])=O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OC(CCCCCCCCCCCCCCCCC)=O
Compound: (2-acetamidoethyl)phosphonate
SMILES: P(CCNC(=O)C)([O-])(=O)O
Compound: (20S)-20-O-(beta-D-glucosyl)-3-hydroxydammarene
SMILES: [C@@]12(CC[C@@]([C@]2(CC[C@]3([H])[C@]4(CC[C@H](O)C([C@]4([H])CC[C@@]13C)(C)C)C)[H])([C@@](O[C@@H]5O[C@@H]([C@@H](O)[C@@H]([C@H]5O)O)CO)(CCC=C(C)C)C)[H])C
Compound: 2-(1,3-benzothiazol-2-yl)-4-fluorophenol
SMILES: C=12C(=CC=CC1)N=C(S2)C=3C=C(C=CC3O)F
Compound: (20S)-ginsenoside Rh1
SMILES: [C@]12([C@]3([C@]([H])([C@@H](C[C@]2([H])[C@@]4([C@@]([H])([C@H](C1)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)CO)C([C@H](CC4)O)(C)C)C)O)[C@]([H])(CC3)[C@](CCC=C(C)C)(O)C)C)C
Compound: oleanolate 3-O-beta-D-glucoside
SMILES: C1C[C@]2([C@](C([C@H]1O[C@@H]3O[C@@H]([C@@H](O)[C@@H]([C@H]3O)O)CO)(C)C)(CC[C@@]4([C@@]2(CC=C5[C@]4(CC[C@@]6([C@]5(CC(CC6)(C)C)[H])C([O-])=O)C)[H])C)[H])C
Compound: CHIC-35
SMILES: C1C2=C(NC=3C2=CC(=CC3)Cl)[C@@H](C(=O)N)CCC1
Compound: 8alpha-hydroxygermacra-1(10),4,11(13)-trien-12-oate
SMILES: C\C1=C/C[C@@H]([C@@H](O)C\C(C)=C\CC1)C(=C)C([O-])=O
Compound: (3S,4R,5R,6S)-1,3,4,5,6-pentachlorocyclohexene
SMILES: [C@H]1([C@@H]([C@H](C=C([C@H]1Cl)Cl)Cl)Cl)Cl
Compound: laminarihexaose
SMILES: C1([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[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)CO)O)O)O)O)O)O)O)O)O
Compound: 1-icosanoylglycerol
SMILES: C(CCCCCCCCCCCC(OCC(CO)O)=O)CCCCCCC
Compound: 1-(11Z-icosenoyl)glycerol
SMILES: OCC(COC(CCCCCCCCC/C=C\CCCCCCCC)=O)O
Compound: 1-behenoylglycerol
SMILES: C(CCCCCCCCCCCC)CCCCCCCCC(OCC(O)CO)=O
Compound: 1-erucoylglycerol
SMILES: OCC(COC(CCCCCCCCCCC/C=C\CCCCCCCC)=O)O
Compound: 1-(all-cis-docosa-7,10,13,16-tetraenoyl)glycerol
SMILES: C(=C\C/C=C\C/C=C\CCCCCC(OCC(CO)O)=O)\C/C=C\CCCCC
Compound: 1-(all-cis-docosa-4,7,10,13,16,19-hexaenoyl)-glycerol
SMILES: C(\C/C=C\C/C=C\C/C=C\CC)=C\C/C=C\C/C=C\CCC(=O)OCC(CO)O
Compound: 2-sulfinoacetaldehyde(1-)
SMILES: [H]C(CS([O-])=O)=O
Compound: 4,5-didehydrojasmonate
SMILES: C1(C(C=CC1=O)CC([O-])=O)C/C=C\CC
Compound: 1-tetracosanoylglycerol
SMILES: C(CCCCCCCCCCCCC)CCCCCCCCCC(OCC(O)CO)=O
Compound: 1-nervonoylglycerol
SMILES: OCC(COC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)O
Compound: 13,14-dihydro-15-keto PGF2alpha isopropyl ester
SMILES: [C@H]1([C@H]([C@H](C[C@H]1O)O)C/C=C\CCCC(OC(C)C)=O)CCC(CCCCC)=O
Compound: sulfinoacetaldehyde
SMILES: [H]C(CS(O)=O)=O
Compound: isonocardicin A zwitterion
SMILES: N1(C([C@H](C1)NC(/C(/C=2C=CC(OCC[C@@H](C(=O)[O-])[NH3+])=CC2)=N\O)=O)=O)[C@@H](C(O)=O)C3=CC=C(C=C3)O
Compound: 1''-O-acetyl-ADP-alpha-D-ribose(2-)
SMILES: O1[C@H](OC(C)=O)[C@H](O)[C@H](O)[C@H]1COP(OP(OC[C@@H]2[C@H]([C@H]([C@H](N3C4=NC=NC(=C4N=C3)N)O2)O)O)(=O)[O-])(=O)[O-]
Compound: tschimganine
SMILES: C(C1=CC(=C(C=C1)O)OC)(=O)O[C@@H]2C[C@@]3(CC[C@]2(C3(C)C)C)[H]
Compound: tert-butyl 4-hydroxy-3-methoxybenzoate
SMILES: C=1(C(=CC(=CC1)C(OC(C)(C)C)=O)OC)O
Compound: beta-hibitakanine
SMILES: C(C1=CC(=CC(=C1)OC)OC)(=O)O[C@@H]2C[C@@]3(CC[C@]2(C3(C)C)C)[H]
Compound: 3-hydroxybutane-1,2,3-tricarboxylic acid
SMILES: C(C(C(C)(C(=O)O)O)C(=O)O)C(O)=O
Compound: tetrahydroalstonine(1+)
SMILES: C=1C=CC=2NC=3[C@]4([NH+](CCC3C2C1)C[C@@]5([C@@](C(=CO[C@H]5C)C(OC)=O)(C4)[H])[H])[H]
Compound: ajmalicine(1+)
SMILES: C=1C=CC=2NC=3[C@]4([NH+](CCC3C2C1)C[C@]5([C@@](C(=CO[C@H]5C)C(OC)=O)(C4)[H])[H])[H]
Compound: 5beta-chola-3,8(14),11-trien-24-oic acid
SMILES: C1[C@@]2([C@]3(C=C[C@]4(C(=C3CC[C@@]2(C=CC1)[H])CC[C@@]4([C@H](C)CCC(O)=O)[H])C)[H])C
Compound: glyflavanone A
SMILES: C12=C3C=CC(OC3=CC(=C1C(C[C@H](O2)C=4C=CC(=CC4)OC)=O)OC)(C)C
Compound: alstonine(1+)
SMILES: C=1C=CC2=C(C1)C=3C=C[N+]4=C(C3N2)C[C@]5([C@]([C@@H](OC=C5C(OC)=O)C)(C4)[H])[H]
Compound: serpentine(1+)
SMILES: C=1C=CC2=C(C1)C=3C=C[N+]4=C(C3N2)C[C@]5([C@@]([C@@H](OC=C5C(OC)=O)C)(C4)[H])[H]
Compound: dihydroalstonine(1+)
SMILES: C=1C=CC2=C(C1)C=3CC=[N+]4[C@](C3N2)(C[C@]5([C@]([C@@H](OC=C5C(OC)=O)C)(C4)[H])[H])[H]
Compound: dihydroserpentine(1+)
SMILES: C=1C=CC2=C(C1)C=3CC=[N+]4[C@](C3N2)(C[C@]5([C@@]([C@@H](OC=C5C(OC)=O)C)(C4)[H])[H])[H]
Compound: 7-epi-ent-eudesmane-5,11-diol
SMILES: [C@@]12([C@@](CCC[C@@H]1C)(CC[C@H](C2)C(O)(C)C)C)O
Compound: (-)-5-epi-eremophilene
SMILES: [C@]12(C(=CCC[C@@H]1C)CC[C@H](C2)C(=C)C)C
Compound: lycopaoctaene
SMILES: C(\CC/C=C(/CCC=C(C)C)\C)(=C/CC/C(=C/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C
Compound: (14E,18E)-lycopadiene
SMILES: [C@@H](CCC[C@@H](CCCC(C)C)C)(CCC/C(=C/CC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C)/C)C
Compound: hydropyrene
SMILES: [C@]12([C@@]3(CCC[C@]1(CC[C@@]4([C@]2([C@](C(C3)=C)(CC[C@H]4C)[H])[H])[H])C)C)[H]
Compound: hydropyrenol
SMILES: [C@]12([C@@]3(CCC[C@]1(CC[C@@]4([C@]2([C@]([C@@](C3)(C)O)(CC[C@H]4C)[H])[H])[H])C)C)[H]
Compound: isoelisabethatriene
SMILES: C12=C(CCC(=C1)C)[C@@H](CC[C@]2([C@@H](CCC=C(C)C)C)[H])C
Compound: tamsulosin(1+)
SMILES: C=1C=C(OCC[NH2+][C@@H](CC2=CC=C(C(=C2)S(N)(=O)=O)OC)C)C(=CC1)OCC
Compound: (2E,5S,6E,8E,10E)-1-ammoniododeca-2,6,8,10-tetraen-5-ol
SMILES: [NH3+]C/C=C/C[C@@H](/C=C/C=C/C=C/C)O
Compound: 5-(2-{[2-(2-ethoxyphenoxy)ethyl]amino}propyl)-2-methoxybenzenesulfonamide
SMILES: C=1C=C(OCCNC(CC2=CC=C(C(=C2)S(N)(=O)=O)OC)C)C(=CC1)OCC
Compound: coelimycin P1
SMILES: C1S\C(\C=C(OC([C@]1(NC(C)=O)[H])=O)C(/C=C/C)=O)=C/2\NCCC=C2
Compound: ent-tamsulosin
SMILES: C=1C=C(OCCN[C@H](CC2=CC=C(C(=C2)S(N)(=O)=O)OC)C)C(=CC1)OCC
Compound: ent-tamsulosin(1+)
SMILES: C=1C=C(OCC[NH2+][C@H](CC2=CC=C(C(=C2)S(N)(=O)=O)OC)C)C(=CC1)OCC
Compound: ent-tamsulosin hydrochloride
SMILES: C=1C=C(OCCN[C@H](CC2=CC=C(C(=C2)S(N)(=O)=O)OC)C)C(=CC1)OCC.Cl
Compound: (2E,5S,6E,8E,10E)-1-aminododeca-2,6,8,10-tetraen-5-ol
SMILES: NC/C=C/C[C@@H](/C=C/C=C/C=C/C)O
Compound: 1,5-oxathiocane
SMILES: C1SCCCOCC1
Compound: 2-hydroxydodec-2-enoic acid
SMILES: C(CCCCCCC=C(C(=O)O)O)CC
Compound: 2-oxododecanoic acid
SMILES: C(CCCCCCCC(C(=O)O)=O)CC
Compound: 2-oxododecanoate
SMILES: C(CCCCCCCC(C(=O)[O-])=O)CC
Compound: 2,3-dihydroxydodecanoic acid
SMILES: C(C(C(CCCCCCCCC)O)O)(=O)O
Compound: 3-aminoisobutanoic acid zwitterion
SMILES: C(C(C)C[NH3+])([O-])=O
Compound: (Z)-non-6-enal
SMILES: CC/C=C\CCCCC(=O)[H]
Compound: (E)-non-2-enal
SMILES: CCCCCC/C=C/C(=O)[H]
Compound: 3,5-dimethoxybenzoic acid
SMILES: C(C1=CC(=CC(=C1)OC)OC)(=O)O
Compound: 3,5-dimethoxybenzoate
SMILES: C(C1=CC(=CC(=C1)OC)OC)(=O)[O-]
Compound: (Z)-non-6-en-1-ol
SMILES: CC/C=C\CCCCCO
Compound: (E)-non-2-en-1-ol
SMILES: C(=C/CO)\CCCCCC
Compound: feruloyl-CoA
SMILES: COc1cc(C=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)ccc1O
Compound: chenodeoxycholate-3-O-beta-D-glucoside(1-)
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)[H])O)[H])(CC[C@@]4([C@@H](CCC([O-])=O)C)[H])[H])C)[H])C
Compound: lithocholate-3-O-beta-D-glucoside(1-)
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)CO)[H])[H])(CC[C@@]4([C@@H](CCC([O-])=O)C)[H])[H])C)[H])C
Compound: 5-guanidinohydantoin
SMILES: C1(NC(NC1(NC(=N)N)[H])=O)=O
Compound: (2E,6Z)-nona-2,6-dien-1-ol
SMILES: C(/C=C/CC/C=C\CC)O
Compound: (E)-oct-2-en-1-ol
SMILES: C(/C=C/CCCCC)O
Compound: (E)-4-hydroxynon-2-en-1-ol
SMILES: CCCCCC(/C=C/CO)O
Compound: 4-amino-3-all-trans-hexaprenylbenzoate
SMILES: C(C\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC1=CC(=CC=C1N)C([O-])=O)\C)\C)\C)\C)/C=C(/CCC=C(C)C)\C
Compound: 4-amino-5-hydroxy-3-all-trans-hexaprenylbenzoate
SMILES: C(C\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC1=CC(=CC(=C1N)O)C([O-])=O)\C)\C)\C)\C)/C=C(/CCC=C(C)C)\C
Compound: 2,3,4,7,9-pentahydroxy-6-methyl-1H-phenalen-1-one
SMILES: C12=C(C=C(C3=C1C(C(C(=C2O)O)=O)=C(C=C3O)O)C)O
Compound: spiroiminodihydantoin
SMILES: N1C(NC(C12N=C(NC2=O)N)=O)=O
Compound: (E)-4-oxonon-2-en-1-ol
SMILES: C(/C=C/C(CCCCC)=O)O
Compound: (2E,4E)-2,4-hexadien-1-ol
SMILES: C(/C=C/C=C/C)O
Compound: alpha-KDN-(2->3)-beta-D-Galp-(1->3)-alpha-D-GalpNAc-(1->3)-{[8)-alpha-KDN-(2->]n->6}-D-GalpNAc (n = 1--9)
SMILES: [C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@]2(O[C@]([C@@H]([C@@H](CO)O)O)([H])[C@H](O)[C@@H](O)C2)C(=O)O)O)O[C@@H]3[C@H]([C@H](O[C@@H]([C@@H]3O)CO)O[C@@H]4[C@H](C(O[C@@H]([C@@H]4O)CO[C@]5(O[C@]([C@@H]([C@@H](CO)O[C@]6(O[C@]([C@@H]([C@@H](CO)O[C@]7(O[C@]([C@@H]([C@@H](CO)O)O)([H])[C@H](O)[C@@H](O)C7)C(=O)O)O)([H])[C@H](O)[C@@H](O)C6)C(=O)O)O)([H])[C@H](O)[C@@H](O)C5)C(=O)O)O)NC(C)=O)NC(C)=O
Compound: dihydropyriculol
SMILES: C1=CC=C(C(=C1/C=C/[C@H]([C@H](/C=C/C)O)O)CO)O
Compound: pyriculariol
SMILES: C1=CC=C(C(=C1/C=C/C=C/[C@H]([C@H](C)O)O)C([H])=O)O
Compound: dihydropyriculariol
SMILES: C1=CC=C(C(=C1/C=C/C=C/[C@H]([C@H](C)O)O)CO)O
Compound: nectriapyrone
SMILES: C=1(C=C(OC(C1C)=O)/C(/C)=C/C)OC
Compound: desmethylnectriapyrone
SMILES: C=1(C=C(OC(C1C)=O)/C(/C)=C/C)O
Compound: platinum-iridium alloy
SMILES: [Ir].[Pt]
Compound: N-hexadecanoylglycinate
SMILES: C(CCCCCCCCCC)CCCCC(NCC([O-])=O)=O
Compound: 15beta-stemmadenine
SMILES: C12=C(C=CC=C1)NC=3[C@]([C@]4(/C(/CN(CC4)CCC32)=C\C)[H])(C(=O)OC)CO
Compound: methyl pentadecanoate
SMILES: C(CCCCCCCCC)CCCCC(OC)=O
Compound: methyl 12-methyltetradecanoate
SMILES: O(C(=O)CCCCCCCCCCC(CC)C)C
Compound: (S)-nicotine N(1')-oxide
SMILES: C1=CC([C@]2([N+](CCC2)([O-])C)[H])=CN=C1
Compound: trans-(S)-nicotine N(1')-oxide
SMILES: C1=CC([C@]2([N@+](CCC2)([O-])C)[H])=CN=C1
Compound: cis-(S)-nicotine N(1')-oxide
SMILES: C1=CC([C@]2([N@@+](CCC2)([O-])C)[H])=CN=C1
Compound: vGSL-like (t16:0/h22:0)
SMILES: C(C(CCCCCCCCCCCCCCCCCCCC)O)(NC(COC1OC(C(O)C(O)C1O)CO)C(O)C(CCCCCCCCCCCC)O)=O
Compound: methyl (1S,2S,16E)-16-ethylidene-2-formyl-4,14-diazatetracyclo[12.2.2.0(3,11).0(5,10)]octadeca-3(11),5(10),6,8-tetraene-2-carboxylate
SMILES: C12=C(C=CC=C1)NC=3[C@]([C@@]4(/C(/CN(CC4)CCC32)=C\C)[H])(C(=O)OC)C=O
Compound: intermediate I
SMILES: C12=C(C=CC=C1)NC=3[C@]([C@@]4(/C(/C[N+](=CC4)CCC32)=C\C)[H])(C(=O)OC)C=O
Compound: asulam(1-)
SMILES: C1=C(C=CC(=C1)S([N-]C(OC)=O)(=O)=O)N
Compound: (16R)-deshydroxymethyl-stemmadenine(1+)
SMILES: C12=C(C=CC=C1)NC=3[C@@H]([C@@]4(/C(/C[NH+](CC4)CCC32)=C\C)[H])C(=O)OC
Compound: (16S)-deshydroxymethyl-stemmadenine(1+)
SMILES: C12=C(C=CC=C1)NC=3[C@H]([C@@]4(/C(/C[NH+](CC4)CCC32)=C\C)[H])C(=O)OC
Compound: asulam-sodium
SMILES: C1=C(C=CC(=C1)S([N-]C(OC)=O)(=O)=O)N.[Na+]
Compound: O-acetyl-15alpha-stemmadenine(1+)
SMILES: C12=C(C=CC=C1)NC=3[C@]([C@@]4(/C(/C[NH+](CC4)CCC32)=C\C)[H])(C(=O)OC)COC(C)=O
Compound: 15alpha-stemmadenine(1+)
SMILES: C12=C(C=CC=C1)NC=3[C@]([C@@]4(/C(/C[NH+](CC4)CCC32)=C\C)[H])(C(=O)OC)CO
Compound: catharanthine(1+)
SMILES: C1[C@@]2(C=C([C@@]3([C@@]1(C(OC)=O)C4=C(C5=C(C=CC=C5)N4)CC[NH+]3C2)[H])CC)[H]
Compound: ribozinoindole-1
SMILES: C12=CC=CC=C1NC3=C2N=NC(=N3)SCC(C)=C
Compound: N-dodecanoylglycinate
SMILES: C(CCCCCC(NCC(=O)[O-])=O)CCCCC
Compound: N-(9Z,12Z,15Z)-octadecatrienoylglycinate
SMILES: C(NCC([O-])=O)(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
Compound: N-decanoylglycinate
SMILES: C(CCCCCC(NCC(=O)[O-])=O)CCC
Compound: N-octanoylglycinate
SMILES: C(CCCCCC(NCC(=O)[O-])=O)C
Compound: octanamide
SMILES: NC(=O)CCCCCCC
Compound: hexanamide
SMILES: NC(=O)CCCCC
Compound: (9Z,12Z,15Z)-octadecatrienamide
SMILES: C(N)(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
Compound: 3-deoxy-keto-D-fructose
SMILES: OC[C@H]([C@H](CC(CO)=O)O)O
Compound: aldehydo-D-glucuronate
SMILES: [C@H]([C@H]([C@@H]([C@H](C([H])=O)O)O)O)(C([O-])=O)O
Compound: N-hexanoyl-(2S)-hydroxyglycinate
SMILES: C(CCCCC)(=O)N[C@H](C([O-])=O)O
Compound: (2Z)-4-oxobut-2-ene-1,2,4-tricarboxylate
SMILES: C(/C(=C/C(C(=O)[O-])=O)/C(=O)[O-])C([O-])=O
Compound: N-octanoyl-(2S)-hydroxyglycinate
SMILES: C(CCCCCCC)(=O)N[C@H](C([O-])=O)O
Compound: N-decanoyl-(2S)-hydroxyglycinate
SMILES: C(CCCCCCCCC)(=O)N[C@H](C([O-])=O)O
Compound: N-dodecanoyl-(2S)-hydroxyglycinate
SMILES: C(CCCCCCCCCCC)(=O)N[C@H](C([O-])=O)O
Compound: N-tetradecanoyl-(2S)-hydroxyglycinate
SMILES: C(CCCCCCCCCCCCC)(=O)N[C@H](C([O-])=O)O
Compound: N-hexadecanoyl-(2S)-hydroxyglycinate
SMILES: C(CCCCCCCCCC)CCCCC(N[C@H](C([O-])=O)O)=O
Compound: N-(9Z-octadecenoyl)-(2S)-hydroxyglycinate
SMILES: C(\CCCCCCCC(=O)N[C@H](C([O-])=O)O)=C\CCCCCCCC
Compound: N-(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl-(2S)-hydroxyglycinate
SMILES: C(N[C@H](C([O-])=O)O)(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
Compound: CE(22:4(7Z,10Z,13Z,16Z))
SMILES: C(=C\C/C=C\C/C=C\CCCCCC(O[C@@H]1CC=2[C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@](CCCC(C)C)(C)[H])[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C)=O)\C/C=C\CCCCC
Compound: glucosylceramide (d18:1/24:0)
SMILES: O1[C@@H]([C@@H](O)C(O)C(O)[C@@H]1OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)CO
Compound: 3-(3-hydroxyphenyl)propanoic acid
SMILES: OC(=O)CCc1cccc(O)c1
Compound: phosphatidylcholine (22:4(7Z,10Z,13Z,16Z)/20:4(5Z,8Z,11Z,14Z))
SMILES: C([C@@](COC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP(OCC[N+](C)(C)C)(=O)[O-]
Compound: PC(20:0/18:2(9Z,12Z))
SMILES: C([C@@H](COC(CCCCCCCCCCCCCCCCCCC)=O)OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)OP(OCC[N+](C)(C)C)(=O)[O-]
Compound: 1-hexadecyl-2-(9Z-nonadecenoyl)-glycero-3-phosphocholine
SMILES: C([C@@](COCCCCCCCCCCCCCCCC)(OC(CCCCCCC/C=C\CCCCCCCCC)=O)[H])OP(OCC[N+](C)(C)C)(=O)[O-]
Compound: (2S)-2-hydroxy-4-oxobutane-1,2,4-tricarboxylate
SMILES: C([C@@](CC(C(=O)[O-])=O)(C(=O)[O-])O)C(=O)[O-]
Compound: O-(ADP-D-ribosyl)-rifampicin(2-)
SMILES: C12=C(C(=C3O[C@]4(C(C3=C1C(=C(C(=C2O)NC(C(=CC=C[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]([C@H](C=CO4)OC)C)OC(C)=O)C)OC5O[C@H](COP(OP(OC[C@H]6O[C@@H](N7C8=C(C(=NC=N8)N)N=C7)[C@@H]([C@@H]6O)O)(=O)[O-])(=O)[O-])[C@H]([C@H]5O)O)C)O)C)C)=O)/C=N/N9CC[NH+](CC9)C)O)=O)C)C)[O-]
Compound: tigecycline(1+)
SMILES: C1(C(=C([C@H]([C@@]2(C[C@@]3(CC4=C(C=C(C(=C4C(C3=C([C@]12O)O)=O)O)NC(C[NH2+]C(C)(C)C)=O)N(C)C)[H])[H])[NH+](C)C)[O-])C(=O)N)=O
Compound: 11a-hydroxytigecycline(1+)
SMILES: C1(C(=C([C@H]([C@@]2(C[C@@]3(CC4=C(C=C(C(=C4C([C@@]3(C([C@]12O)=O)O)=O)O)NC(C[NH2+]C(C)(C)C)=O)N(C)C)[H])[H])[NH+](C)C)[O-])C(=O)N)=O
Compound: 11a-hydroxychlortetracycline zwitterion
SMILES: C1=CC(=C2C(=C1Cl)[C@@]([C@@]3(C(C2=O)(C([C@]4([C@@](C3)([C@@H](C(=C(C4=O)C(N)=O)[O-])[NH+](C)C)[H])O)=O)O)[H])(C)O)O
Compound: iodtetracycline(1-)
SMILES: C1=CC(=C2C(=C1I)[C@@]([C@@]3(C(C2=O)=C([C@]4([C@@](C3)([C@@H](C(=C(C4=O)C(N)=O)[O-])[NH+](C)C)[H])O)O)[H])(C)O)[O-]
Compound: 11a-hydroxy-7-iodotetracycline  zwitterion
SMILES: C1=CC(=C2C(=C1I)[C@@]([C@@]3(C(C2=O)(C([C@]4([C@@](C3)([C@@H](C(=C(C4=O)C(N)=O)[O-])[NH+](C)C)[H])O)=O)O)[H])(C)O)O
Compound: N(2)-(ADP-D-ribosyl)-GDP(5-)
SMILES: [C@H]1([C@H](O[C@H]([C@@H]1O)N2C=NC3=C2N=C(NC3=O)NC4O[C@H](COP(OP(OC[C@H]5O[C@@H](N6C7=C(C(=NC=N7)N)N=C6)[C@@H]([C@@H]5O)O)(=O)[O-])(=O)[O-])[C@H]([C@H]4O)O)COP(OP([O-])(=O)[O-])(=O)[O-])O
Compound: N(2)-(ADP-D-ribosyl)-guanosine(2-)
SMILES: [C@H]1([C@H](O[C@H]([C@@H]1O)N2C=NC3=C2N=C(NC3=O)NC4O[C@H](COP(OP(OC[C@H]5O[C@@H](N6C7=C(C(=NC=N7)N)N=C6)[C@@H]([C@@H]5O)O)(=O)[O-])(=O)[O-])[C@H]([C@H]4O)O)CO)O
Compound: N(2)-(ADP-D-ribosyl)-2'-deoxyguanosine(2-)
SMILES: [C@H]1([C@H](O[C@H](C1)N2C=NC3=C2N=C(NC3=O)NC4O[C@H](COP(OP(OC[C@H]5O[C@@H](N6C7=C(C(=NC=N7)N)N=C6)[C@@H]([C@@H]5O)O)(=O)[O-])(=O)[O-])[C@H]([C@H]4O)O)CO)O
Compound: N(2)-(ADP-D-ribosyl)-guanine(2-)
SMILES: C1=NC2=C(N1)N=C(NC2=O)NC3O[C@H](COP(OP(OC[C@H]4O[C@@H](N5C6=C(C(=NC=N6)N)N=C5)[C@@H]([C@@H]4O)O)(=O)[O-])(=O)[O-])[C@H]([C@H]3O)O
Compound: N(2)-(ADP-D-ribosyl)-GMP(4-)
SMILES: [C@H]1([C@H](O[C@H]([C@@H]1O)N2C=NC3=C2N=C(NC3=O)NC4O[C@H](COP(OP(OC[C@H]5O[C@@H](N6C7=C(C(=NC=N7)N)N=C6)[C@@H]([C@@H]5O)O)(=O)[O-])(=O)[O-])[C@H]([C@H]4O)O)COP([O-])(=O)[O-])O
Compound: N(2)-(ADP-D-ribosyl)-dGMP(4-)
SMILES: [C@H]1([C@H](O[C@H](C1)N2C=NC3=C2N=C(NC3=O)NC4O[C@H](COP(OP(OC[C@H]5O[C@@H](N6C7=C(C(=NC=N7)N)N=C6)[C@@H]([C@@H]5O)O)(=O)[O-])(=O)[O-])[C@H]([C@H]4O)O)COP([O-])(=O)[O-])O
Compound: N(2)-(ADP-D-ribosyl)-GTP(6-)
SMILES: [C@H]1([C@H](O[C@H]([C@@H]1O)N2C=NC3=C2N=C(NC3=O)NC4O[C@H](COP(OP(OC[C@H]5O[C@@H](N6C7=C(C(=NC=N7)N)N=C6)[C@@H]([C@@H]5O)O)(=O)[O-])(=O)[O-])[C@H]([C@H]4O)O)COP(OP(OP([O-])(=O)[O-])(=O)[O-])(=O)[O-])O
Compound: N(2)-(ADP-D-ribosyl)-dGTP(6-)
SMILES: [C@H]1([C@H](O[C@H](C1)N2C=NC3=C2N=C(NC3=O)NC4O[C@H](COP(OP(OC[C@H]5O[C@@H](N6C7=C(C(=NC=N7)N)N=C6)[C@@H]([C@@H]5O)O)(=O)[O-])(=O)[O-])[C@H]([C@H]4O)O)COP(OP(OP([O-])(=O)[O-])(=O)[O-])(=O)[O-])O
Compound: N(2)-(ADP-D-ribosyl)-3',5'-cyclic GMP(3-)
SMILES: [C@@H]12[C@H](O[C@H]([C@@H]1O)N3C=NC4=C3N=C(NC4=O)NC5O[C@H](COP(OP(OC[C@H]6O[C@@H](N7C8=C(C(=NC=N8)N)N=C7)[C@@H]([C@@H]6O)O)(=O)[O-])(=O)[O-])[C@H]([C@H]5O)O)COP([O-])(O2)=O
Compound: 3''-O-acetyl-ADP-D-ribose(2-)
SMILES: O1C(O)[C@H](O)[C@H](OC(C)=O)[C@H]1COP(OP(OC[C@@H]2[C@H]([C@H]([C@H](N3C4=NC=NC(=C4N=C3)N)O2)O)O)(=O)[O-])(=O)[O-]
Compound: 1''-O-acetyl-ADP-D-ribose(2-)
SMILES: O1C(OC(C)=O)[C@H](O)[C@H](O)[C@H]1COP(OP(OC[C@@H]2[C@H]([C@H]([C@H](N3C4=NC=NC(=C4N=C3)N)O2)O)O)(=O)[O-])(=O)[O-]
Compound: UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-L-glutamate(4-)
SMILES: [C@@H]1(OP(=O)(OP(=O)(OC[C@H]2O[C@@H](N3C(NC(C=C3)=O)=O)[C@@H]([C@@H]2O)O)[O-])[O-])[C@H](NC(=O)C)[C@@H](O[C@@H](C(N[C@H](C(N[C@H](C([O-])=O)CCC([O-])=O)=O)C)=O)C)[C@@H]([C@H](O1)CO)O
Compound: rifamycin SV hemiaminal(1-)
SMILES: CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C([O-])=C4C(=O)C(O)(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C=C(O)C4=C3C2=O
Compound: rifamycin SV ortho-naphthoquinone carboxamide(2-)
SMILES: [C@H](C)([C@@H]([C@@H]([C@H](\C=C\O[C@]1(OC=2C(C1=O)=C3C(C(C(C=C3[O-])=O)=O)=C(C2C)[O-])C)OC)C)OC(=O)C)[C@H](O)[C@@H]([C@@H](O)[C@@H](C)/C=C/C=C(/C)\C(N)=O)C
Compound: rifamycin SV para-naphthoquinone carboxamide(2-)
SMILES: [C@H](C)([C@@H]([C@@H]([C@H](\C=C\O[C@]1(OC=2C(C1=O)=C3C(C(C(=CC3=O)[O-])=O)=C(C2C)[O-])C)OC)C)OC(=O)C)[C@H](O)[C@@H]([C@@H](O)[C@@H](C)/C=C/C=C(/C)\C(N)=O)C
Compound: rifampicin hemiaminal(2-)
SMILES: CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C([O-])=C4C(=O)C(O)(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(C)CC1)=C([O-])C4=C3C2=O
Compound: rifampicin ortho-naphthoquinone carboxamide(2-)
SMILES: [C@H](C)([C@@H]([C@@H]([C@H](\C=C\O[C@]1(OC=2C(C1=O)=C3C(C(C(C(=C3[O-])/C=N/N4CCN(CC4)C)=O)=O)=C(C2C)[O-])C)OC)C)OC(=O)C)[C@H](O)[C@@H]([C@@H](O)[C@@H](C)/C=C/C=C(/C)\C(N)=O)C