MonarchInit/C3PO huggingface dataset:
Compound: b-AP15
SMILES: [O-][N+](=O)C1=CC=C(\C=C2/CN(C\C(=C/C3=CC=C(C=C3)[N+]([O-])=O)C2=O)C(=O)C=C)C=C1
Compound: ammonium carbonate
SMILES: [NH4+].[NH4+].[O-]C([O-])=O
Compound: Auraptenol
SMILES: O1C=2C(C[C@H](O)C(C)=C)=C(OC)C=CC2C=CC1=O
Compound: 4'-aminoacetanilide
SMILES: CC(=O)NC1=CC=C(N)C=C1
Compound: ethyl L-phenylalaninate
SMILES: CCOC(=O)[C@@H](N)CC1=CC=CC=C1
Compound: 5-methyltryptamine hydrochloride
SMILES: Cl.CC1=CC2=C(NC=C2CCN)C=C1
Compound: N-lauryldiethanolamine
SMILES: CCCCCCCCCCCCN(CCO)CCO
Compound: Tet2-Et
SMILES: [C@@H](N)(C(=O)O)CC=1C=CC(=CC1)C=2N=NC(=NN2)CC
Compound: Tet2-Me
SMILES: OC(=O)[C@H](CC=1C=CC(=CC1)C=2N=NC(=NN2)C)N
Compound: Tet3-Butyl
SMILES: C(=O)([C@H](CC=1C=C(C=CC1)C=2N=NC(=NN2)CCCC)N)O
Compound: S-(alpha-chlorocarboxymethyl)glutathione
SMILES: N[C@@H](CCC(=O)N[C@@H](CSC(C(=O)[O-])Cl)C(=O)NCC(O)=O)C(O)=O
Compound: 5-methyltryptaminium
SMILES: CC1=CC2=C(NC=C2CC[NH3+])C=C1
Compound: zavegepant
SMILES: CN1CCC(CC1)N1CCN(CC1)C(=O)[C@@H](CC1=CC2=C(NN=C2)C(C)=C1)NC(=O)N1CCC(CC1)C1=CC2=C(NC1=O)C=CC=C2
Compound: zavegepant hydrochloride
SMILES: Cl.CN1CCC(CC1)N1CCN(CC1)C(=O)[C@@H](CC1=CC2=C(NN=C2)C(C)=C1)NC(=O)N1CCC(CC1)C1=CC2=C(NC1=O)C=CC=C2
Compound: zavegepant(1+)
SMILES: C[NH+]1CCC(CC1)N1CCN(CC1)C(=O)[C@@H](CC1=CC2=C(NN=C2)C(C)=C1)NC(=O)N1CCC(CC1)C1=CC2=C(NC1=O)C=CC=C2
Compound: gepirone hydrochloride
SMILES: Cl.CC1(C)CC(=O)N(CCCCN2CCN(CC2)C2=NC=CC=N2)C(=O)C1
Compound: gepirone(1+)
SMILES: CC1(C)CC(=O)N(CCCC[NH+]2CCN(CC2)C2=NC=CC=N2)C(=O)C1
Compound: flotufolastat F-18
SMILES: CC(C)(C)[Si]([18F])(C1=CC=C(C=C1)C(=O)NC[C@@H](NC(=O)CC[C@H](N1CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC1)C(O)=O)C(=O)N[C@H](CCCCNC(=O)CCC(=O)NCCC[C@@H](NC(=O)CC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(C)(C)C
Compound: leniolisib
SMILES: CCC(=O)N1CC[C@@H](C1)NC1=C2CN(CCC2=NC=N1)C1=CC(=C(OC)N=C1)C(F)(F)F
Compound: leniolisib phosphate
SMILES: OP(O)(O)=O.CCC(=O)N1CC[C@@H](C1)NC1=C2CN(CCC2=NC=N1)C1=CC(=C(OC)N=C1)C(F)(F)F
Compound: iptacopan
SMILES: [H][C@]1(C[C@H](CCN1CC1=C(OC)C=C(C)C2=C1C=CN2)OCC)C1=CC=C(C=C1)C(O)=O
Compound: iptacopan hydrochloride
SMILES: Cl.[H][C@]1(C[C@H](CCN1CC1=C(OC)C=C(C)C2=C1C=CN2)OCC)C1=CC=C(C=C1)C(O)=O
Compound: iptacopan hydrochloride monohydrate
SMILES: O.Cl.[H][C@]1(C[C@H](CCN1CC1=C(OC)C=C(C)C2=C1C=CN2)OCC)C1=CC=C(C=C1)C(O)=O
Compound: iptacopan(1+)
SMILES: [H][C@]1(C[C@H](CC[NH+]1CC1=C(OC)C=C(C)C2=C1C=CN2)OCC)C1=CC=C(C=C1)C(O)=O
Compound: lotilaner
SMILES: CC1=C(SC(=C1)C1=NO[C@@](C1)(C1=CC(Cl)=C(Cl)C(Cl)=C1)C(F)(F)F)C(=O)NCC(=O)NCC(F)(F)F
Compound: perfluorohexyloctane
SMILES: CCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
Compound: zilucoplan
SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CNC2=C1C=CC=N2)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)N(C)C(=O)[C@@H]1CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N1)C(C)(C)C)C1CCCCC1)C(O)=O)C(O)=O
Compound: butylstannane
SMILES: [H][Sn]([H])([H])CCCC
Compound: zilucoplan sodium
SMILES: [Na+].[Na+].[Na+].[Na+].[Na+].CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCC([O-])=O)NC(=O)[C@H](CC1=CNC2=C1C=CC=N2)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@H](CC([O-])=O)N(C)C(=O)[C@@H]1CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC([O-])=O)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N1)C(C)(C)C)C1CCCCC1)C([O-])=O)C([O-])=O
Compound: omaveloxolone
SMILES: [H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)[C@]2([H])C(=O)C=C2[C@@]1(C)CC[C@@]1([H])C(C)(C)C(=O)C(=C[C@]21C)C#N)NC(=O)C(C)(F)F
Compound: (2E)-3-methylpent-2-enoate 5-phosphate(3-)
SMILES: C/C(/CCOP(=O)([O-])[O-])=C\C(=O)[O-]
Compound: geranylgeranyl acetate
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC(C)=O
Compound: 3-aminoavenalumate
SMILES: C(\C=C\C(=O)[O-])=C/C=1C=C(C(O)=CC1)N
Compound: 3-diazoavenalumate
SMILES: C(\C=C\C(=O)[O-])=C/C=1C=CC(C(C1)=[N+]=N)=O
Compound: zilucoplan(4-)
SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCC([O-])=O)NC(=O)[C@H](CC1=CNC2=C1C=CC=N2)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@H](CC([O-])=O)N(C)C(=O)[C@@H]1CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC([O-])=O)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N1)C(C)(C)C)C1CCCCC1)C([O-])=O)C([O-])=O
Compound: (E)-3-aminocoumarate
SMILES: C([O-])(=O)/C=C/C=1C=C(C(O)=CC1)N
Compound: (E)-3-diazocoumarate
SMILES: C([O-])(=O)/C=C/C=1C=CC(C(C1)=[N+]=N)=O
Compound: 3-diazo-4-hydroxybenzoate
SMILES: C=1C(=CC(C(C1)=O)=[N+]=N)C(=O)[O-]
Compound: flotufolastat F-18 gallium
SMILES: [H+].[H+].[H+].[H+].[H+].[H+].[Ga+3].CC(C)(C)[Si]([18F])(C1=CC=C(C=C1)C(=O)NC[C@@H](NC(=O)CC[C@H](N1CCN(CC([O-])=O)CCN(CC([O-])=O)CCN(CC([O-])=O)CC1)C([O-])=O)C(=O)N[C@H](CCCCNC(=O)CCC(=O)NCCC[C@@H](NC(=O)CC[C@H](NC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C(C)(C)C
Compound: flotufolastat F-18(9-)
SMILES: CC(C)(C)[Si]([18F])(C1=CC=C(C=C1)C(=O)NC[C@@H](NC(=O)CC[C@H](N1CCN(CC([O-])=O)CCN(CC([O-])=O)CCN(CC([O-])=O)CC1)C([O-])=O)C(=O)N[C@H](CCCCNC(=O)CCC(=O)NCCC[C@@H](NC(=O)CC[C@H](NC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C(C)(C)C
Compound: rezafungin
SMILES: [H][C@@]12C[C@@H](O)CN1C(=O)[C@@H](NC(=O)[C@H](C[C@@H](O)[C@H](NC(=O)[C@]1([H])[C@@H](O)[C@@H](C)CN1C(=O)[C@@H](NC(=O)[C@@H](NC2=O)[C@H](O)[C@@H](O)C1=CC=C(O)C=C1)[C@@H](C)O)OCC[N+](C)(C)C)NC(=O)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CC=C(OCCCCC)C=C1)[C@@H](C)O
Compound: GDP-alpha-D-lincosamide(1-)
SMILES: C[C@@H](O)[C@@H]([NH3+])[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@@H](OP(OP(=O)([O-])OC[C@H]2O[C@@H](N3C=4N=C(N)NC(=O)C4N=C3)[C@H](O)[C@@H]2O)(=O)[O-])O1
Compound: ergothioneyl-alpha-D-lincosamide(+1)
SMILES: C[C@@H](O)[C@@H]([NH3+])[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@@H](SC=2NC=C(C[C@@H](C(=O)[O-])[N+](C)(C)C)N2)O1
Compound: S-methyl-trans-thiourocanate(1-)
SMILES: C(\C=1N=C(NC1)SC)=C/C(=O)[O-]
Compound: S-methyl-thiohydantoin-5-propanoate
SMILES: C(C=1N=C(NC1O)SC)CC(=O)[O-]
Compound: lynenic acid anion
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC([O-])=O
Compound: pentostatin(1+)
SMILES: OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1[NH+]=CNC[C@H]2O
Compound: chenodeoxycholic acid-3-O-beta-D-glucoside
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](C)CCC(O)=O
Compound: (E)-thiourocanate thione form
SMILES: C1=C(NC(=S)N1)/C=C/C(=O)[O-]
Compound: (9Z)-pentadecenoate
SMILES: CCCCC\C=C/CCCCCCCC([O-])=O
Compound: (9Z)-18-hydroxyoctadec-9-enoic acid 18-O-sophoroside
SMILES: OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OCCCCCCCC\C=C/CCCCCCCC(O)=O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: cephalot-3(4)-ene
SMILES: [H][C@@]12C[C@]3([H])C(C)=CCC[C@@]4(C)CC[C@@](C)([C@H](C)CC1)[C@]2([H])[C@@]34[H]
Compound: 3'-deoxyinosine
SMILES: N1C=NC2=C(C1=O)N=CN2[C@H]3[C@@H](C[C@H](O3)CO)O
Compound: verticilla-3,7,12(13)-triene
SMILES: [H][C@]12CC=C(C)[C@@]([H])(CCC(C)=CCC\C(C)=C\C1)C2(C)C
Compound: (4Z,15Z)-mesobilirubin IXalpha(2-)
SMILES: C=1(/C=C/2\NC(=O)C(=C2CC)C)NC(=C(C1C)CCC(=O)[O-])CC=3NC(/C=C/4\NC(C(=C4C)CC)=O)=C(C3CCC(=O)[O-])C
Compound: N-carbamoyl-L-glutamate(2-)
SMILES: [O-]C(=O)[C@@H](NC(N)=O)CCC([O-])=O
Compound: phomacta-1(15),3,7-triene
SMILES: C[C@@H]1CCC2=C(C)[C@@]1(C)CCC(C)=CCC\C(C)=C\C2
Compound: (4E,15E)-bilirubin-IXalpha  C12-beta-D-glucuronoside(2-)
SMILES: N1/C(/C(=C(C1=O)C=C)C)=C/C=2NC(=C(C2C)CCC(O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C([O-])=O)O)O)O)=O)CC=4NC(=C(C4CCC(=O)[O-])C)/C=C\5/NC(C(=C5C=C)C)=O
Compound: (3R,6Z,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosahexaenoyl-CoA(4-)
SMILES: C([C@H](CC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O)O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: cis-4-hydroxycyclohexane-1-carboxylate
SMILES: [C@H]1(C([O-])=O)CC[C@@H](O)CC1
Compound: 4-oxocyclohex-2-ene-1-carboxylate
SMILES: [O-]C(=O)C1CCC(=O)C=C1
Compound: 4-oxocyclohexa-2,5-diene-1-carboxylate
SMILES: O=C1C=CC(C=C1)C(=O)[O-]
Compound: (4Z,15Z)-bilirubin IXalpha  C8-beta-D-glucuronoside(2-)
SMILES: C=1(/C=C/2\NC(=O)C(=C2C=C)C)NC(=C(C1C)CCC(O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)[O-])O)O)O)=O)CC=4NC(/C=C/5\NC(C(=C5C)C=C)=O)=C(C4CCC(=O)[O-])C
Compound: (4Z,15Z)-bilirubin IXalpha C12-beta-D-glucuronoside(2-)
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@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)C
Compound: (4Z,15Z)-bilirubin IXalpha C8,C12-beta-D-bisglucuronoside(2-)
SMILES: C=1(/C=C/2\NC(=O)C(=C2C=C)C)NC(=C(C1C)CCC(O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)[O-])O)O)O)=O)CC=4NC(/C=C/5\NC(C(=C5C)C=C)=O)=C(C4CCC(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)[O-])O)O)O)C
Compound: oxo-taxadiene-4alpha-ol
SMILES: [C@]12(C[C@H]3[C@](C)(CCC(=C(CC1)C)C2(C)C)CCC4OC[C@@]34O)[H]
Compound: oxo-taxadiene-4alpha,9alpha-diol
SMILES: [C@]12(C[C@H]3[C@](C)(C(CC(=C(CC1)C)C2(C)C)O)CCC4OC[C@@]34O)[H]
Compound: L-alanocholate
SMILES: C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC(N[C@H](C(=O)[O-])C)=O)C)[H])C)O)[H])C
Compound: L-serocholate
SMILES: C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC(N[C@H](C(=O)[O-])CO)=O)C)[H])C)O)[H])C
Compound: L-histidocholate
SMILES: C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC(N[C@H](C(=O)[O-])CC=5N=CNC5)=O)C)[H])C)O)[H])C
Compound: L-arginocholate
SMILES: C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC(N[C@H](C(=O)[O-])CCCNC(=[NH2+])N)=O)C)[H])C)O)[H])C
Compound: L-phenylalanocholate
SMILES: C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC(N[C@H](C(=O)[O-])CC=5C=CC=CC5)=O)C)[H])C)O)[H])C
Compound: 9-pentadecenoic acid
SMILES: [H]C(CCCCC)=C([H])CCCCCCCC(O)=O
Compound: (9Z)-pentadecenoic acid
SMILES: CCCCC\C=C/CCCCCCCC(O)=O
Compound: (9E)-pentadecenoic acid
SMILES: CCCCC\C=C\CCCCCCCC(O)=O
Compound: disuccinimidyl suberate
SMILES: O=C(CCCCCCC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O
Compound: L-arginyl-AMP
SMILES: N[C@@H](CCCNC(N)=N)C(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N
Compound: solasodine 3-beta-D-glucoside
SMILES: [H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CN1)O2)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: S-nitroso-coenzyme A
SMILES: CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSN=O
Compound: camonsertib
SMILES: C[C@@H]1COCCN1C1=CC(=C2C=NN(C3=NNC=C3)C2=N1)[C@@]1(O)C[C@@H]2CC[C@H](C1)O2
Compound: S-(hydroxysulfenamide)glutathione(1-)
SMILES: C(SNO)[C@@H](C(NCC([O-])=O)=O)NC(=O)CC[C@H]([NH3+])C([O-])=O
Compound: herquline A
SMILES: [H][C@@]12C[C@@]3([H])CCC(=O)[C@@]4([H])[C@@]3([H])N1C[C@]([H])(CC1=C[C@@]4([H])C(=O)CC1)N(C)C2
Compound: 3,4-epoxy-1-cyclohexene
SMILES: C1CC2OC2C=C1
Compound: 1,2-epoxy-9-decene
SMILES: C=CCCCCCCC1OC1
Compound: 3,4-dimethoxy-L-phenylalanine zwitterion
SMILES: COC1=CC=C(C[C@H]([NH3+])C([O-])=O)C=C1OC
Compound: 3,4-dimethoxy-(E)-cinnamate
SMILES: COC1=CC=C(\C=C\C([O-])=O)C=C1OC
Compound: herquline C
SMILES: [H][C@]12CN(C)[C@]([H])(CN1)CC1=C[C@@]([H])(C(=O)CC1)[C@@]1([H])C=C(CCC1=O)C2
Compound: herquline C(1+)
SMILES: [H][C@]12CN(C)[C@]([H])(C[NH2+]1)CC1=C[C@@]([H])(C(=O)CC1)[C@@]1([H])C=C(CCC1=O)C2
Compound: 3,4-dimethoxy-L-phenylalanine
SMILES: COC1=CC=C(C[C@H](N)C(O)=O)C=C1OC
Compound: 2-hydroxyhenicosanoate(1-)
SMILES: C(CCCCCCCCCCCC(C(=O)[O-])O)CCCCCCC
Compound: 2-hydroxyheptacosanoate(1-)
SMILES: C(CCCCCCCCCCCC(C(=O)[O-])O)CCCCCCCCCCCCC
Compound: 3-oxoisopentadecanoate(1-)
SMILES: CC(CCCCCCCCCC(CC([O-])=O)=O)C
Compound: 3-oxoisoheptadecanoate(1-)
SMILES: C(CCCCCCCCCCC(CC([O-])=O)=O)C(C)C
Compound: (2E)-isopentadecenoate(1-)
SMILES: CC(CCCCCCCCC/C=C/C([O-])=O)C
Compound: (2E)-isoheptadecenoate(1-)
SMILES: C(CCCCCCCCCC/C=C/C([O-])=O)C(C)C
Compound: bentioflumin
SMILES: COC(=O)C1=C(CNC2=C(F)C=C(Cl)C(SCC(F)(F)F)=C2)C=CC=C1
Compound: tiapyrachlor
SMILES: CCN(C(=O)CCS(C)(=O)=O)C1=C(Cl)N=C(S1)C1=CC=CN=C1
Compound: N(3)-1,2-dicarboxyethyl-diaminobutanoate
SMILES: O=C([O-])[C@@H](N)[C@@H](C)[NH2+]C(CC([O-])=O)C(=O)[O-]
Compound: (2S,3R)-diazaniumylbutanoate zwitterion
SMILES: O=C([O-])[C@@H](N)[C@@H](C)[NH3+]
Compound: (2S,3S)-diazaniumylbutanoate zwitterion
SMILES: O=C([O-])[C@@H](N)[C@H](C)[NH3+]
Compound: 3-oxodocosanoate(1-)
SMILES: C(CCCCCCCCCC(CC([O-])=O)=O)CCCCCCCCC
Compound: 3-oxooctadecanoate(1-)
SMILES: C(CCCCCCCCCC(CC([O-])=O)=O)CCCCC
Compound: 3-oxoicosanoate(1-)
SMILES: C(CCCCCCCCCC(CC([O-])=O)=O)CCCCCCC
Compound: 3-oxotetracosanoate(1-)
SMILES: C(CCCCCCCCCC(CC([O-])=O)=O)CCCCCCCCCCC
Compound: 3-oxohexacosanoate(1-)
SMILES: C(CCCCCCCCCC(CC([O-])=O)=O)CCCCCCCCCCCCC
Compound: 3-oxooctacosanoate(1-)
SMILES: C(CCCCCCCCCC(CC([O-])=O)=O)CCCCCCCCCCCCCCC
Compound: 3-oxotriacontanoate(1-)
SMILES: C(CCCCCCCCCC(CC([O-])=O)=O)CCCCCCCCCCCCCCCCC
Compound: (R)-2-hydroxydocosanoate(1-)
SMILES: C(CCCCCCCCCCCC)CCCCCCC[C@H](C([O-])=O)O
Compound: (S,E)-2,4-dihydroxy-6-(10-hydroxy-6-oxoundec-1-en-1-yl)benzoate
SMILES: C1(=C(C(=CC(=C1)O)O)C([O-])=O)/C=C/CCCC(=O)CCC[C@@H](O)C
Compound: (S,E)-1-(3,5-dihydroxyphenyl)-10-hydroxyundec-1-en-6-one
SMILES: C1(=CC(=CC(=C1)O)O)/C=C/CCCC(=O)CCC[C@@H](O)C
Compound: fenopyramid
SMILES: CN1C=C(C(=O)NC2=CC=CC=C2OC2=C(C=C(C=C2)C(F)(F)F)C(F)(F)F)C(=N1)C(F)F
Compound: psychosine 3-sulfate zwitterion
SMILES: [C@H]1(O[C@@H]([C@H](O)[C@@H]([C@H]1O)OS([O-])(=O)=O)CO)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)[NH3+]
Compound: piperflanilide
SMILES: CN(C(=O)C1=CC2=C(OC(F)(F)O2)C=C1)C1=CC=CC(C(=O)NC2=C(Br)C=C(C=C2OC(F)F)C(F)(C(F)(F)F)C(F)(F)F)=C1F
Compound: ambiguine H(1+)
SMILES: [H][C@]12CC[C@](C)(C=C)[C@H]([N+]#C)[C@]1([H])C1=C(NC3=CC=CC(=C13)C2(C)C)C(C)(C)C=C
Compound: pyraquinate
SMILES: CCN(CC)C(=O)OC1=C(C(=O)C2=C(C)C3=C(C=C2)N(C)C(=O)N(C2=CC(Cl)=CC=C2)C3=O)C(C)=NN1C
Compound: etherolenate
SMILES: CC\C=C/C=C/O\C=C\C=C/CCCCCCCC([O-])=O
Compound: etheroleate
SMILES: CCCC\C=C\O\C=C\C=C/CCCCCCCC([O-])=O
Compound: flupyroxystrobin
SMILES: CO\C=C(\C(=O)OC)C1=C(OC2=NC=CC(=C2)C(F)(F)F)C=CC=C1
Compound: indazapyroxamet
SMILES: CC1(CC1)NC(=O)C1=CC=CC2=NN(C=C12)C1=CN=CC=C1
Compound: eltanexor
SMILES: NC(=O)C(=C\N1C=NC(=N1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)\C1=CN=CN=C1
Compound: selinexor
SMILES: FC(F)(F)C1=CC(=CC(=C1)C1=NN(\C=C/C(=O)NNC2=NC=CN=C2)C=N1)C(F)(F)F
Compound: XPO1-IN-1
SMILES: CS(=O)(=O)NC1=CC=C(C=C1)C(=C/N1C=NC(=N1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)\C(N)=O
Compound: triafamone
SMILES: COC1=NC(=NC(OC)=N1)C(=O)C1=C(N(C)S(=O)(=O)C(F)F)C(F)=CC=C1
Compound: 11-hydroxystearate(1-)
SMILES: OC(CCCCCCCCCC([O-])=O)CCCCCCC
Compound: 7-hydroxystearate(1-)
SMILES: [O-]C(=O)CCCCCC(CCCCCCCCCCC)O
Compound: 8-hydroxystearate(1-)
SMILES: [O-]C(=O)CCCCCCC(CCCCCCCCCC)O
Compound: iofensulfuron
SMILES: COC1=NC(C)=NC(NC(=O)NS(=O)(=O)C2=CC=CC=C2I)=N1
Compound: iofensulfuron(1-)
SMILES: COC1=NC(C)=NC(NC(=O)[N-]S(=O)(=O)C2=CC=CC=C2I)=N1
Compound: iofensulfuron sodium
SMILES: [Na+].COC1=NC(C)=NC(NC(=O)[N-]S(=O)(=O)C2=CC=CC=C2I)=N1
Compound: 11-hydroxyoleate(1-)
SMILES: C(CCCCCCC/C=C\C(CCCCCCC)O)([O-])=O
Compound: 8-hydroxyoleate(1-)
SMILES: C(CCCCCCC(/C=C\CCCCCCCC)O)([O-])=O
Compound: 4-oxocyclohex-2-ene-1-carboxylic acid
SMILES: OC(=O)C1CCC(=O)C=C1
Compound: N-(3-carboxypropanoyl)-N-hydroxyputrescine zwitterion
SMILES: [O-]C(=O)CCC(=O)N(O)CCCC[NH3+]
Compound: pre-putrebactin zwitterion
SMILES: [NH3+]CCCCN(O)C(=O)CCC(=O)NCCCCN(O)C(=O)CCC([O-])=O
Compound: N-(3-carboxypropanoyl)-N-hydroxycadaverine  zwitterion
SMILES: [O-]C(=O)CCC(N(O)CCCCC[NH3+])=O
Compound: bisucaberin B zwitterion
SMILES: [NH3+]CCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC([O-])=O
Compound: 2S,3R-dihydroxyhexacosanoate(1-)
SMILES: [O-]C([C@H]([C@@H](CCCCCCCCCCCCCCCCCCCCCCC)O)O)=O
Compound: WZB-117
SMILES: OC1=CC=CC(=C1)C(=O)OC1=C(OC(=O)C2=CC(O)=CC=C2)C(F)=CC=C1
Compound: praseodymium(3+)
SMILES: [Pr+3]
Compound: neodymium(3+)
SMILES: [Nd+3]
Compound: 8-iso-prostaglandin F2alpha-glucuronide(2-)
SMILES: C1[C@@H]([C@H]([C@H]([C@@H]1O)/C=C/[C@H](CCCCC)O[C@@H]2O[C@H](C([O-])=O)[C@H]([C@@H]([C@H]2O)O)O)C/C=C\CCCC([O-])=O)O
Compound: 5-epi-5-F2t-IsoP(1-)
SMILES: C1[C@H]([C@@H]([C@@H]([C@H]1O)/C=C/[C@@H](CCCC([O-])=O)O)C/C=C\CCCCC)O
Compound: 5-epi-5-F2t-IsoP-glucuronide(2-)
SMILES: C1[C@@H]([C@H]([C@H]([C@@H]1O)C/C=C\CCCCC)/C=C/[C@@H](CCCC([O-])=O)O[C@@H]2O[C@H](C([O-])=O)[C@H]([C@@H]([C@H]2O)O)O)O
Compound: 1-(2-methoxy-octadecanyl)-sn-glycero-3-phosphoserine
SMILES: P(OC[C@H](O)COCC(OC)CCCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: pe(17:1(9z)/22:2(13z,16z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\CCCCCCC)(OCCN)(O)=O
Compound: 5beta-hydroxybufotalin
SMILES: O[C@@]12[C@H]3[C@@H]([C@@]4([C@](O)(CC3)C[C@@H](O)CC4)C)CC[C@@]1([C@H]([C@@H](OC(=O)C)C2)C=5C=CC(OC5)=O)C
Compound: ps(16:0/22:2(13z,16z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: 1-(2-methoxy-eicosanyl)-sn-glycero-3-phosphoserine
SMILES: P(OC[C@H](O)COCC(OC)CCCCCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: certonardosterol l
SMILES: O[C@H]1[C@H]2[C@H]3[C@@H]([C@@]4([C@@H]([C@@H](O)C3)C(O)[C@@H](O)CC4)C)CC[C@@]2([C@H](C1)[C@H](C)/C=C/C(CCO)C)C
Compound: aurentiacin
SMILES: O(C1=C(C(O)=C(C(OC)=C1)C)C(=O)/C=C/C2=CC=CC=C2)C
Compound: 9-hydroxy-2z,5e,7z,11z,14z-eicosapentaenoic acid
SMILES: OC(C/C=C\C/C=C\CCCCC)\C=C/C=C/C/C=C\C(O)=O
Compound: 6-(2,4-dihydroxyphenyl)-2-{3-[3-(2,4-dihydroxyphenyl)propanoyl]-2,6-dihydroxyphenyl}-5-hydroxy-4-methyl-3-cyclohexene-1-carboxylic acid
SMILES: OC1C(C(C(C=C1C)C=2C(O)=C(C=CC2O)C(=O)CCC3=C(O)C=C(O)C=C3)C(O)=O)C4=C(O)C=C(O)C=C4
Compound: ps(16:0/22:1(11z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: ps(16:1(9z)/22:2(13z,16z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\CCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: onapristone
SMILES: O[C@]1([C@]2([C@H]([C@H]3C([C@H](C2)C4=CC=C(N(C)C)C=C4)=C5C(CC3)=CC(=O)CC5)CC1)C)CCCO
Compound: 10(r)-hydroxy-8z-octadeceneic acid
SMILES: O[C@H](CCCCCCCC)/C=C\CCCCCCC(O)=O
Compound: 3-(4-hydroxy-3,5-dimethoxyphenyl)-1-(2,4,6-trihydroxy-3-methoxyphenyl)-1,2-propanedione
SMILES: O(C1=CC(CC(=O)C(=O)C2=C(O)C(OC)=C(O)C=C2O)=CC(OC)=C1O)C
Compound: propyl hydrogen sulfate
SMILES: S(OCCC)(O)(=O)=O
Compound: 12-hydroxy-5z,8z,10z,14z-eicosatetraenoic acid
SMILES: OC(C/C=C\CCCCC)\C=C/C=C\C/C=C\CCCC(O)=O
Compound: 5z,8z,11z-eicosatrienedioic acid
SMILES: OC(=O)CCCC/C=C\C/C=C\CCCC/C=C\CCCC(O)=O
Compound: tricetamide
SMILES: O=C(N(CC)CC)CNC(=O)C1=CC(OC)=C(OC)C(OC)=C1
Compound: certonardosterol m
SMILES: O[C@]12[C@H]3[C@@]([C@H](C[C@H]3O)[C@@H](CC[C@H]([C@@H](CO)C)C)C)(CC[C@@H]1[C@@]4([C@@H]([C@@H](O)C2)[C@@H](O)[C@@H](O)CC4)C)C
Compound: 6-hydroxyoctadeca-7,9-diynoic acid
SMILES: OC(CCCCC(O)=O)C#CC#CCCCCCCCC
Compound: certonardosterol a
SMILES: O[C@]12[C@H]3[C@@]([C@H](C[C@H]3O)[C@@H](CCC([C@@H](CO)C)=C)C)(CC[C@@H]1[C@@]4([C@@H]([C@@H](O)C2)[C@@H](O)[C@@H](O)CC4)C)C
Compound: metioprim
SMILES: S(C=1C(OC)=CC(CC=2C(=NC(=NC2)N)N)=CC1OC)C
Compound: epiafzelechin 3-o-beta-d-allopyranoside
SMILES: O1[C@@H](O[C@H]2[C@H](OC=3C(C2)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)C(O)C(O)[C@H](O)[C@H]1CO
Compound: (2s)-2-{2-[(1,4'-bipiperidin-1'-ylcarbonyl)oxy]-12-ethyl-8-(hydroxymethyl)-9-oxo-9,11-dihydroindolizino[1,2-b]quinolin-7-yl}-2-hydroxybutanoic acid
SMILES: O(C(=O)N1CCC(N2CCCCC2)CC1)C3=CC=4C(=C5CN6C(C5=NC4C=C3)=CC([C@@](O)(CC)C(O)=O)=C(C6=O)CO)CC
Compound: threo-9,10-dihydroxystearic acid
SMILES: O[C@@H]([C@H](O)CCCCCCCC(O)=O)CCCCCCCC
Compound: (+/-)8(9)-dihet
SMILES: OC(C(O)CC=CCC=CCCCCC)CC=CCCCC(O)=O
Compound: lysope(p-18:1(9z)/0:0)
SMILES: P(OC[C@H](O)CO/C=C\CCCCCC/C=C\CCCCCCCC)(OCCN)(O)=O
Compound: robinetinidol 3-o-gallate
SMILES: O1[C@@H]([C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)CC3=C1C=C(O)C=C3)C4=CC(O)=C(O)C(O)=C4
Compound: fulvinervin b
SMILES: O1C(C=CC=2C1=C(C(O)=C3C2OC(=CC3=O)C4=CC=CC=C4)/C=C/C(C)=C)(C)C
Compound: 19-methyl-5e,9e-eicosadienoic acid
SMILES: OC(=O)CCC\C=C\CC\C=C\CCCCCCCCC(C)C
Compound: lmst01010250
SMILES: O1O[C@]23[C@@]([C@@]14C([C@H]5[C@@]([C@H](CC5)[C@@H](CCCC(C)C)C)(CC4)C)=C[C@@H]2O)(CC[C@H](O)C3)C
Compound: cetofenicol
SMILES: ClC(Cl)C(=O)N[C@@H]([C@H](O)C1=CC=C(C=C1)C(=O)C)CO
Compound: 9-phenyl nonanoic acid
SMILES: OC(=O)CCCCCCCCC1=CC=CC=C1
Compound: pinnasterol
SMILES: O[C@]([C@@H]1[C@@]2(C(CC1)C=3C(CC2)[C@]4(C[C@H](O)[C@@H](O)C=C4C(=O)C3)C)C)([C@@H](O)CCC(C)C)C
Compound: losartan n2-glucuronide
SMILES: ClC=1N=C(N(CC2=CC=C(C=3C(C4=NN(N=N4)[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)=CC=CC3)C=C2)C1CO)CCCC
Compound: lmpk12111648
SMILES: O1C2=C(C(CC1=O)C3=CC=CC=C3)C=4OC(=C(O)C(=O)C4C(O)=C2)C5=CC=CC=C5
Compound: sinapic acid 4-o-sulfate
SMILES: S(OC1=C(OC)C=C(C=C1OC)/C=C/C(O)=O)(O)(=O)=O
Compound: 18:2(5z,9z)(16me)
SMILES: OC(=O)CCC/C=C\CC/C=C\CCCCCC(CC)C
Compound: armatinol a
SMILES: O1[C@@]23[C@@]([C@@H]4[C@H]([C@H]5[C@](CC4)([C@H](CC5)[C@@H](CCC(C(C)C)=C)C)C)C[C@@H]12)(CC[C@H](O)C3)COC(=O)C
Compound: (11s,13s)-3-amino-14-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.1~7,11~.0~1,6~]tetradec-3-ene-5,9,12,13,14-pentol
SMILES: O1C2C3C4(NC(=NC3O)N)C(O)[C@H](OC1(O)[C@H]4O)C2(O)CO
Compound: beta-d-xylopyranosyl-(1->4)-alpha-l-rhamnopyranosyl-(1->2)-d-fucose
SMILES: O1[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](OC2O)C)[C@H](O)[C@H](O)[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H]1C
Compound: torvoside g
SMILES: O1[C@@H]2[C@@H]([C@@]3([C@H]([C@H]4[C@@H]([C@@]5([C@@H](CC4)CC(=O)CC5)C)CC3)C2)C)[C@@H]([C@@]1(OC)CC[C@@H](CO[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)C)C
Compound: (+)-allo-octopine
SMILES: OC(=O)C(NCCC(O)=O)CCCN=C(N)N
Compound: afrormosin 7-o-(6''-malonylglucoside)
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC)C=C3C(OC=C(C3=O)C4=CC=C(OC)C=C4)=C2)COC(=O)CC(O)=O
Compound: 4-[(4'-o-acetyl-alpha-l-rhamnosyloxy)benzyl]isothiocyanate
SMILES: S=C=NCC1=CC=C(O[C@@H]2O[C@H]([C@H](OC(=O)C)[C@@H](O)[C@H]2O)C)C=C1
Compound: 5,14,15-trihydroxy-6,8,10,12-eicosatetraenoic acid
SMILES: OC(CCCCC)C(O)\C=C\C=C\C=C\C=C\C(O)CCCC(O)=O
Compound: 1-{[(6r,7r)-7-{[(2z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(methoxyimino)acetyl]amino}-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}-4-carbamoyl-1-azoniabicyclo[2.2.2]octane
SMILES: S1CC(C[N+]23CCC(CC2)(CC3)C(=O)N)=C(N4[C@H]1[C@H](NC(=O)/C(=N\OC)/C=5N=C(SN5)N)C4=O)C(O)=O
Compound: ximaosteroid c
SMILES: O([C@@H]1C[C@H]2[C@]([C@@H]3[C@H]([C@H]4[C@](CC3)([C@H](CC4)C=C)C)C[C@@H]2CC(=O)C)(C)C=C1)C(=O)C
Compound: delta5-8-neurof
SMILES: O1C(CC(O)C1C/C=C\C/C=C\C/C=C\CC)C(O)/C=C/C(O)CCC(O)=O
Compound: nifurimide
SMILES: O=C1N(/N=C/C=2OC([N+]([O-])=O)=CC2)CC(N1)C
Compound: tyrosocholic acid
SMILES: OC1C2(C(C3C(C4(C(CC3O)CC(O)CC4)C)C1)CCC2C(CCC(=O)NC(CC5=CC=C(O)C=C5)C(O)=O)C)C
Compound: amitenone
SMILES: OC1=C(CC2=C(O)C(=O)C(C\C=C(\CC\C=C(\CC/C=C(/CCC=C(C)C)\C)/C)/C)=C(O)C2=O)C(=O)C(O)=C(C\C=C(\CC\C=C(\CC/C=C(/CCC=C(C)C)\C)/C)/C)C1=O
Compound: celecoxib glucuronide
SMILES: S(=O)(=O)(N)C1=CC=C(N2N=C(C=C2C3=CC=C(C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)=O)C=C3)C(F)(F)F)C=C1
Compound: physalolactone
SMILES: ClC1CC2C3(O)C(C(O)(CC3)C(O)(C4OC(=O)C(=C(C4)C)C)C)(CCC2C5(C1(O)C(O)C=CC5=O)C)C
Compound: tg(16:0/20:0/20:0)[iso3]
SMILES: O([C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCCCCC
Compound: 4-o-methyl-3',4'-methylenedioxymopanan-4alpha-ol
SMILES: O1[C@@H]2[C@H](OC3=C([C@H]2OC)C=CC(O)=C3)C4=C(C1)C=5OCOC5C=C4
Compound: 2,6-dihydroxy-4-(3,5,7-trihydroxy-4-oxo-3,4-dihydro-2h-chromen-2-yl)phenyl hydrogen sulfate
SMILES: S(OC=1C(O)=CC(C2OC=3C(C(=O)C2O)=C(O)C=C(O)C3)=CC1O)(O)(=O)=O
Compound: 3,4,7-trimethyl-2e,6-octadien-1-ol
SMILES: OC\C=C(\C(CC=C(C)C)C)/C
Compound: acorafloxacin
SMILES: FC1=C(N2CCC\C(\C2)=C(/F)\CN)C(OC)=C3N(C4CC4)C=C(C(=O)C3=C1)C(O)=O
Compound: 3,3-dibromo-2-n-hexylacrylic acid
SMILES: BrC(Br)=C(CCCCCC)C(O)=O
Compound: selodenoson
SMILES: O1[C@@H](N2C3=NC=NC(NC4CCCC4)=C3N=C2)[C@H](O)[C@H](O)[C@H]1C(=O)NCC
Compound: c.i. solvent red 80
SMILES: OC1=C(/N=N/C2=C(OC)C=CC(OC)=C2)C=3C(C=C1)=CC=CC3
Compound: certonardosterol j
SMILES: O[C@H]1[C@@H]2[C@@]([C@H](C1)[C@H](C)/C=C(/[C@@H]([C@H](CO)C)C)\C)(CC[C@H]3[C@H]2C[C@H](O)[C@@H]4[C@@]3(CC[C@H](O)C4)C)C
Compound: 3-{[(2,3-dihydroxypropoxy)(hydroxy)phosphoryl]oxy}-2-hydroxypropyl dihydrogen phosphate
SMILES: P(OCC(O)COP(O)(O)=O)(OCC(O)CO)(O)=O
Compound: catechin 7-sulfate
SMILES: S(OC=1C=C2O[C@@H]([C@@H](O)CC2=C(O)C1)C3=CC(O)=C(O)C=C3)(O)(=O)=O
Compound: fosdevirine
SMILES: ClC1=CC=2C([P@@](OC)(=O)C3=CC(=CC(=C3)/C=C/C#N)C)=C(NC2C=C1)C(=O)N
Compound: caffeoylferuloylspermidine
SMILES: O=C(NCCCCNCCCNC(=O)/C=C/C1=CC(O)=C(O)C=C1)/C=C/C2=CC(OC)=C(O)C=C2
Compound: methyl 9-hydroperoxy-10,12-epidioxy-13,15-octadecadienoate
SMILES: O1OC(CC1C(OO)CCCCCCCC(OC)=O)/C=C/C=C/CC
Compound: tricetin 3'-sulfate
SMILES: S(OC1=CC(C=2OC=3C(C(=O)C2)=C(O)C=C(O)C3)=CC(O)=C1O)(O)(=O)=O
Compound: benzoic acid sulfate
SMILES: S(OC(=O)C1=CC=CC=C1)(O)(=O)=O
Compound: lmpk12050091
SMILES: O1C2=C(C(=O)C(C=3C(OC)=CC(OC)=C(OC)C3)=C1)C=CC(OC)=C2
Compound: dichlorodifluoromethane
SMILES: ClC(Cl)(F)F
Compound: vibunazole
SMILES: ClC1=CC=C(OCC(O)(C(C)(C)C)CN2N=CN=C2)C=C1
Compound: fluminorex
SMILES: FC(F)(F)C1=CC=C(C2OC(=NC2)N)C=C1
Compound: n-pentacosanoyl taurine
SMILES: S(O)(=O)(=O)CCNC(=O)CCCCCCCCCCCCCCCCCCCCCCCC
Compound: 1,25-dihydroxy-2,4-dinor-1,3-secovitamin d3 / 1,25-dihydroxy-2,4-dinor-1,3-secocholecalciferol
SMILES: OC(CCC[C@H]([C@@H]1[C@@]2([C@@H](CC1)/C(/CCC2)=C/C=C(/CO)\C(CO)=C)C)C)(C)C
Compound: odoratin
SMILES: O1C=2C(C(=O)C(C3=CC(O)=C(OC)C=C3)=C1)=CC(OC)=C(O)C2
Compound: 1-o-(2r-methoxy-4z,7z,10z,13z,16z-docosapentaenyl)-sn-glycerol
SMILES: O(C[C@H](OC)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)C[C@@H](O)CO
Compound: anadanthoside
SMILES: O([C@@H]1[C@H](OC2=C(C1)C=CC(O)=C2)C3=CC(O)=C(O)C=C3)[C@@H]4OCC(O)[C@@H](O)[C@@H]4O
Compound: uldazepam
SMILES: ClC=1C(C2=NCC(=NC3=C2C=C(Cl)C=C3)NOCC=C)=CC=CC1
Compound: 10-phospho-2e-decenoic acid
SMILES: P(OCCCCCCC/C=C/C(O)=O)(O)(O)=O
Compound: 3-(5-hydroxy-8,8-dimethyl-2-oxo-2h,8h-pyrano[2,3-f]chromen-4-yl)phenyl hydrogen sulfate
SMILES: S(OC=1C=C(C=2C3=C(OC(=O)C2)C4=C(OC(C=C4)(C)C)C=C3O)C=CC1)(O)(=O)=O
Compound: 8r,9s-cis-epoxy-10s-hydroxy-eicosa-11z,14z-dienoic acid.
SMILES: O1[C@@H]([C@@H]1[C@@H](O)/C=C\C/C=C\CCCCC)CCCCCCC(O)=O
Compound: baptigenin
SMILES: O1C2=C(C(=O)C(C3=CC(O)=C(O)C(O)=C3)=C1)C=CC(O)=C2
Compound: 4-(3,5-dihydroxy-8,8-dimethyl-4-oxo-4h,8h-pyrano[2,3-f]chromen-2-yl)phenyl hydrogen sulfate
SMILES: S(OC1=CC=C(C=2OC=3C4=C(OC(C=C4)(C)C)C=C(O)C3C(=O)C2O)C=C1)(O)(=O)=O
Compound: (+)-echinoisoflavanone
SMILES: O1CC(O)(C2=C(OC)C(=C(OC)C=C2)CC=C(C)C)C(=O)C=3C1=CC(O)=CC3O
Compound: 2-hydroxy-3-[3-(3-methylbut-2-en-1-yl)-4-(sulfooxy)phenyl]propanoic acid
SMILES: S(OC1=C(C=C(CC(O)C(O)=O)C=C1)CC=C(C)C)(O)(=O)=O
Compound: benzoylcarnitine
SMILES: O([C@@H](C[N+](C)(C)C)CC([O-])=O)C(=O)C1=CC=CC=C1
Compound: 7-acetoxy-7,8-dihydroiodovulone i
SMILES: IC1=C[C@@](O)([C@@H]([C@@H](OC(=O)C)/C=C\CCCC(OC)=O)C1=O)C/C=C\CCCCC
Compound: 1alpha,25-dihydroxy-26,26,26,27,27,27-hexafluoro-16,17,23,23,24,24-hexadehydro-19-norvitamin d3 / 1alpha,25-dihydroxy-26,26,26,27,27,27-hexafluoro-16,17,23,23,24,24-hexadehydro-19-norcholecalciferol
SMILES: FC(F)(F)C(O)(C#CC[C@H](C=1[C@@]2([C@@H](CC1)/C(/CCC2)=C/C=C/3\C[C@@H](O)C[C@H](O)C3)C)C)C(F)(F)F
Compound: formamidine, n,n-dimethyl-n'-(5-(2-(5-nitro-2-furyl)vinyl)-1,3,4-oxadiazol-2-yl)
SMILES: O1C(=CC=C1[N+]([O-])=O)/C=C/C=2OC(N=CN(C)C)=NN2
Compound: {4-[(1e)-4-chloro-1,2-diphenyl-1-buten-1-yl]phenoxy}acetaldehyde
SMILES: ClCC/C(=C(\C1=CC=C(OCC=O)C=C1)/C2=CC=CC=C2)/C3=CC=CC=C3
Compound: lmpk12120146
SMILES: O1C([C@@H](O)[C@H](O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1OC3=C(O)C(O)=C(C=C3)C(=O)/C=C/C4=CC=C(O)C=C4)CO
Compound: nimazone
SMILES: ClC1=CC=C(N2C(=N)CN(C2=O)CC#N)C=C1
Compound: payzone
SMILES: Cl.O1C(C=CC(=NN=C(N)N)C=CC=2OC([N+]([O-])=O)=CC2)=CC=C1[N+]([O-])=O
Compound: 3-hydroxy-11-methyl-stearic acid
SMILES: OC(CCCCCCCC(CCCCCCC)C)CC(O)=O
Compound: 8-hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate
SMILES: S(OC=1C=C(C=2OC=3C(O[C@@H]4OC([C@@H](O)[C@H](O)C4O)CO)=C(O)C=C(O)C3C(=O)C2)C=CC1OC)(O)(=O)=O
Compound: gisadenafil
SMILES: S(=O)(=O)(N1CCN(CC1)CC)C2=CC(C3=NC4=C(N(N=C4C(=O)N3)CCOC)CC)=C(OCC)N=C2
Compound: dryopterin
SMILES: O1[C@@H]([C@H](O)[C@@H]2C3=C1C=C(O)C=C3OC(=O)C2)C4=CC(O)=C(O)C=C4
Compound: dormantinol
SMILES: O[C@H]([C@H]([C@@H]1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4(C(=CC3)C[C@@H](O)CC4)C)CC2)CC1)C)C)CC[C@@H](CO)C
Compound: 18-methyl-8z,11z,14z-nonadecatrienoic acid
SMILES: OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCC(C)C
Compound: austrobuxusin k
SMILES: O1[C@@H]2[C@]3(O)[C@]([C@]4(OC(=O)[C@](O)(C4)[C@@H](OC)C)[C@H]12)([C@H](O)[C@@H]5OC(=O)[C@H]3[C@@H]5C(C)C)C
Compound: {2-hydroxy-5-[3-(2-hydroxyphenyl)propanoyl]phenyl}oxidanesulfonic acid
SMILES: S(OC=1C=C(C(=O)CCC=2C(O)=CC=CC2)C=CC1O)(O)(=O)=O
Compound: sanguiin h4
SMILES: O1C(C(O)C2OC(=O)C=3C(C=4C(C(OC2C1OC(=O)C5=CC(O)=C(O)C(O)=C5)=O)=CC(O)=C(O)C4O)=C(O)C(O)=C(O)C3)CO
Compound: hydroxycelecoxib
SMILES: S(=O)(=O)(N)C1=CC=C(N2N=C(C=C2C3=CC=C(C=C3)CO)C(F)(F)F)C=C1
Compound: setoperone
SMILES: S1C=2N(C(=O)C(CCN3CCC(CC3)C(=O)C4=CC=C(F)C=C4)=C(N2)C)CC1
Compound: nitrocycline
SMILES: O[C@@]12[C@@H](C[C@H]3C(C1=O)=C(O)C=4C(C3)=C([N+]([O-])=O)C=CC4O)[C@H](N(C)C)C(=O)C(=C2O)C(=O)N
Compound: 6-chloro-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.0~1,10~.0~3,8~]heptadeca-3,5,7-trien-16-one
SMILES: ClC1=CC=2C3C4C(OC2C=C1)(NC(=O)C3)CCN(C4)C
Compound: lmpk12050064
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=CC=3OC=C(C(=O)C3C=C2)C=4C(OC)=CC(OC)=C(OC)C4)CO
Compound: dimethyl 2-galloylgalactarate
SMILES: O(C(C(O)C(O)C(O)C(OC)=O)C(OC)=O)C(=O)C1=CC(O)=C(O)C(O)=C1
Compound: {1-[(1s)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanyl-1,2,5,6-tetrahydro-3-pyridinyl}acetic acid
SMILES: ClC=1C([C@H](N2CCC(S)=C(C2)CC(O)=O)C(OC)=O)=CC=CC1
Compound: camalexin
SMILES: C=1(C=2SC=CN2)C=3C(=CC=CC3)NC1
Compound: malaccol
SMILES: O1C2C(C=3C(OC2)=CC(OC)=C(OC)C3)C(=O)C4=C1C5=C(OC=C5)C=C4O
Compound: alpha-(methoxyimino)-n-methyl-2-[[[1-[3-(trifluoromethyl)phenyl]ethoxy]imino]methyl]benzeneacetamide
SMILES: FC(F)(F)C=1C=C(C(O/N=C/C=2C(=CC=CC2)/C(=N\OC)/C(=O)NC)C)C=CC1
Compound: serlopitant
SMILES: FC1=CC=C([C@H]2[C@H]3[C@H](CC[C@@H]2O[C@@H](C4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F)C)CN(C3)C=5CCC(=O)C5)C=C1
Compound: 4-[(e)-2-{[2-(4-hydroxyphenyl)ethyl]amino}vinyl]-2,3-dihydro-2,6-pyridinedicarboxylic acid
SMILES: OC(=O)C1N=C(C=C(C1)/C=C/NCCC2=CC=C(O)C=C2)C(O)=O
Compound: (10e)-19-(3-carboxylpropyl)vitamin d3 / (10e)-19-(3-carboxylpropyl)cholecalciferol
SMILES: O[C@@H]1C\C(=C\C=C/2\[C@H]3[C@@]([C@H](CC3)[C@@H](CCCC(C)C)C)(CCC2)C)\C(\CC1)=C\CCCC(O)=O
Compound: enterolactone 3'-sulfate
SMILES: S(OC=1C=C(C[C@H]2[C@@H](COC2=O)CC3=CC(O)=CC=C3)C=CC1)(O)(=O)=O
Compound: tak-475
SMILES: ClC1=CC=2[C@H](O[C@H](CC(=O)N3CCC(CC3)CC(O)=O)C(=O)N(CC(COC(=O)C)(C)C)C2C=C1)C4=C(OC)C(OC)=CC=C4
Compound: glyoctamide
SMILES: S(=O)(=O)(NC(=O)NC1CCCCCCC1)C2=CC=C(C=C2)C
Compound: 2-{[hydroxy(1-oxo-1h-isochromen-3-yl)methylidene]amino}acetic acid
SMILES: O1C(=CC=2C(=CC=CC2)C1=O)C(=O)NCC(O)=O
Compound: (1s,3r,5r,6s,8r,10r,11s,15r,16s,20r,21r,22r,23r,24r,25r,26r,27r,28r)-5,10,15,20-tetrakis(hydroxymethyl)-2,4,7,9,12,14,17,19-octaoxapentacyclo[16.2.2.2~3,6~.2~8,11~.2~13,16~]octacosane-21,22,23,24,25,26,27,28-octol
SMILES: O1[C@H]2[C@H](O)[C@@H](O)C(O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)C1O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO
Compound: befloxatone
SMILES: FC(F)(F)[C@H](O)CCOC1=CC=C(N2C[C@@H](OC2=O)COC)C=C1
Compound: n-(2-hydroxyphenyl)acetamide glucuronide
SMILES: O1[C@@H](C(O)[C@H](O)C(O)[C@@H]1OC=2C(NC(O)=O)=CC=CC2)C(O)=O
Compound: mfcd01632327
SMILES: Cl\C=C\CO/N=C(/C1=C(O)CC(CC(SCC)C)CC1=O)\CC
Compound: benzodepa
SMILES: P(=O)(N1CC1)(N2CC2)NC(OCC3=CC=CC=C3)=O
Compound: bromchlorenone
SMILES: BrC=1C=C2OC(=O)NC2=CC1Cl
Compound: ablukast
SMILES: O1C(CCC=2C1=CC(OCCCCCOC3=C(CCC)C(O)=C(C=C3)C(=O)C)=C(C2)C(=O)C)C(O)=O
Compound: bim-1
SMILES: O=C1NC(=O)C(=C1C=2C=3C(N(CCCN(C)C)C2)=CC=CC3)C=4C=5C(NC4)=CC=CC5
Compound: tetranor-pgem-d6
SMILES: O[C@H]1[C@@H]([C@H](C(=O)C1)CCC(O)=O)CCC(=O)CC(C(C(C(O)=O)([2H])[2H])([2H])[2H])([2H])[2H]
Compound: 4-amino-n-(5-methyl-1,3,4-oxadiazol-2-yl)benzenesulfonamide
SMILES: S(=O)(=O)(NC=1OC(=NN1)C)C2=CC=C(N)C=C2
Compound: (6e)-5-hydroxy-4-{[(1r,2s,5s)-2-hydroxy-5-isopropenyl-2-methylcyclopentyl]methyl}-6-[hydroxy(phenyl)methylene]-2,2-bis(3-methyl-2-buten-1-yl)-4-cyclohexene-1,3-dione
SMILES: O[C@@]1([C@@H]([C@H](CC1)C(C)=C)CC=2C(=O)C(C(=O)\C(\C2O)=C(\O)/C3=CC=CC=C3)(CC=C(C)C)CC=C(C)C)C
Compound: farglitazar
SMILES: O(C1=CC=C(C[C@H](NC=2C(=CC=CC2)C(=O)C3=CC=CC=C3)C(O)=O)C=C1)CCC=4N=C(OC4C)C5=CC=CC=C5
Compound: proclonol
SMILES: ClC1=CC=C(C(O)(C2CC2)C3=CC=C(Cl)C=C3)C=C1
Compound: dat(16:0/21:0(2me[s],3oh[s],4me[s],6me[s]))
SMILES: O1[C@H](O[C@H]2OC([C@@H](O)C(O)[C@@H]2O)CO)[C@H](OC(=O)CCCCCCCCCCCCCCC)C(OC(=O)[C@H]([C@@H](O)[C@H](C[C@H](CCCCCCCCCCCCCCC)C)C)C)[C@H](O)C1CO
Compound: gravacridonolchlorine
SMILES: ClC(C1OC2=C(C1)C=3N(C=4C(C(=O)C3C(O)=C2)=CC=CC4)C)(CO)CO
Compound: pifithrin-?
SMILES: Br.S1C2=C(N(CC(=O)C3=CC=C(C=C3)C)C1=N)CCCC2
Compound: diethoxy-[ethoxy(methoxymethyl)phosphinothioyl]oxy-thioxo-$l^{5}-phosphane
SMILES: S=P(OP(=S)(OCC)OCC)(OCC)COC
Compound: {[5-(4-methoxyphenyl)-3-oxopentan-2-yl]oxy}sulfonic acid
SMILES: S(OC(C(=O)CCC1=CC=C(OC)C=C1)C)(O)(=O)=O
Compound: temurtide
SMILES: O1[C@@H]([C@@H](O)[C@H](O[C@@H](C(=O)N[C@@H]([C@H](O)C)C(=O)N[C@H](CCC(O)=O)C(=O)N)C)[C@@H](NC(=O)C)C1O)CO
Compound: corylin
SMILES: O1C(C=CC2=C1C=CC(=C2)C=3C(=O)C4=C(OC3)C=C(O)C=C4)(C)C
Compound: 1-propenyl 1-(1-propenylthio)propyl disulfide
SMILES: S(C(SS/C=C/C)CC)/C=C\C
Compound: [4-(3-oxopentyl)phenyl]oxidanesulfonic acid
SMILES: S(OC1=CC=C(CCC(=O)CC)C=C1)(O)(=O)=O
Compound: bl-p1761
SMILES: S1[C@H]2N([C@H](C1(C)C)C(OCOC)=O)C(=O)[C@H]2N3C(NC(C3=O)C4=CC=CC=C4)(C)C
Compound: N-3-hydroxy-13-methyl-hexadecanoyl glycyl-L-serine
SMILES: N(C(=O)CNC(=O)CC(CCCCCCCCCCCC(C)C)O)[C@@H](CO)C(=O)O
Compound: gracilosulfate A
SMILES: C1[C@@H]([C@@H]([C@]23[C@](C1)([C@@H]4[C@@H](C[C@H]2O3)[C@H]5[C@](CC4)([C@H](CC5)[C@H](C)C[C@H]([C@H](C(C)C)C)O)C)C)O)OS([O-])(=O)=O.[Na+]
Compound: (2beta,3beta,5beta)-2,3-diacetoxy-5,14-dihydroxy-19-oxobufa-20,22-dienolide
SMILES: C1[C@@H]([C@@H](C[C@@]2([C@]1([C@@H]3[C@@H](CC2)[C@]4(CC[C@@H]([C@]4(CC3)C)C5=COC(C=C5)=O)O)C=O)O)OC(=O)C)OC(=O)C
Compound: Daturmeteside A
SMILES: [C@@H]1(C[C@@H](CC2=C[C@H]([C@@H]3[C@H](CC[C@]4([C@H]3CC[C@@H]4[C@@H]([C@@H](CC([C@@](CO)(O)C)=C)O)C)C)[C@@]12C)O)O)O
Compound: Sarcoehrendin I
SMILES: [C@H]1([C@H]([C@H](C[C@H]1OC(C)=O)O)/C=C\CCCCC(OC)=O)/C=C/[C@H](CCCCC)OC(=O)C
Compound: 25-hydroxy-atrotosterone A
SMILES: C1[C@@]2([C@@]3(C([C@]4([C@@]([C@](CC4)([C@@]([C@@H](CC(C(C)(C)O)C)O)(C)O)[H])(C[C@H]3O)C)O)=CC([C@@]2(C[C@H]([C@H]1O)O)[H])=O)[H])C
Compound: GDC-0326
SMILES: CC(C)N1N=CN=C1C1=CN2CCOC3=C(C=CC(O[C@@H](C)C(N)=O)=C3)C2=N1
Compound: sobralene
SMILES: C1CC2C(C(=C1C)CC=C(CCCC(=CC2)C)C)(C)C
Compound: 3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
SMILES: C1(C(C(OC(C1O)O)C(=O)O)O)O
Compound: 2-propylpiperidine
SMILES: CCCC1CCCCN1
Compound: 2-O-(5,8,11,14,17-Eicosapentaenoyl)-1-O-hexadecylglycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC
Compound: lycoperoside D
SMILES: CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)O)O)O)C)C)C)NC1
Compound: (3R, 6'Z)-3,4-Dihydro-8-hydroxy-3-(6-pentadecenyl)-1H-2-benzopyran-1-one
SMILES: CCCCCCCC/C=C/CCCCCC1CC2=C(C(=CC=C2)O)C(=O)O1
Compound: solacauline
SMILES: CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(CO7)OC8C(C(C(CO8)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)O)C)C)C
Compound: CMP-N-beta-acetyl-9-O-acetylneuraminate(2-)
SMILES: [C@@]1([C@@H]([C@@H](COC(C)=O)O)O)([C@H](NC(=O)C)[C@@H](O)C[C@](O1)(C([O-])=O)OP(=O)([O-])OC[C@H]2O[C@@H](N3C(N=C(C=C3)N)=O)[C@@H]([C@@H]2O)O)[H]
Compound: N,N,N-Trimethyl-L-alanyl-L-proline betaine (TMAP)
SMILES: C([C@H](C)[N+](C)(C)C)(=O)N1CCC[C@H]1C([O-])=O
Compound: (24S)-24,25-epoxycucurbitadienol
SMILES: [C@@]12(C)[C@]3([C@]([C@@]4(CC[C@@H](C(C4=CC3)(C)C)O)[H])(CC[C@]2(C)[C@](CC1)([C@@H](CC[C@H]5C(C)(C)O5)C)[H])C)[H]
Compound: (24R)-24,25-dihydroxycucurbitadienol
SMILES: [C@@]12(C)[C@]3([C@]([C@@]4(CC[C@@H](C(C4=CC3)(C)C)O)[H])(CC[C@]2(C)[C@](CC1)([C@@H](CC[C@H](C(C)(C)O)O)C)[H])C)[H]
Compound: mogroside I-A1
SMILES: O[C@H]1[C@@]2([C@]([C@]3([C@@]([C@](CC3)([C@@H](CC[C@@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)C(O)(C)C)C)[H])(C1)C)C)(CC=C5[C@]2(CC[C@H](O)C5(C)C)[H])[H])C
Compound: mogroside IIIX
SMILES: O[C@H]1[C@@]2([C@]([C@]3([C@@]([C@](CC3)([C@@H](CC[C@@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)C(O)(C)C)C)[H])(C1)C)C)(CC=C6[C@]2(CC[C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)CO)C6(C)C)[H])[H])C
Compound: Asp-Lys zwitterion
SMILES: [NH3+]CCCC[C@H](NC(=O)[C@@H]([NH3+])CC([O-])=O)C([O-])=O
Compound: Lys-Ala(1+)
SMILES: C[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C([O-])=O
Compound: Arg-Gly(1+)
SMILES: NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)NCC([O-])=O
Compound: Lys-Lys(2+)
SMILES: [NH3+]CCCC[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C([O-])=O
Compound: His-Gly zwitterion
SMILES: [NH3+][C@@H](CC1=CNC=N1)C(=O)NCC([O-])=O
Compound: mogroside IVA
SMILES: O[C@H]1[C@@]2([C@]([C@]3([C@@]([C@](CC3)([C@@H](CC[C@@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)C(O)(C)C)C)[H])(C1)C)C)(CC=C6[C@]2(CC[C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)CO[C@@H]8O[C@@H]([C@@H](O)[C@H](O)[C@H]8O)CO)C6(C)C)[H])[H])C
Compound: mogroside V
SMILES: O[C@H]1[C@@]2([C@]([C@]3([C@@]([C@](CC3)([C@@H](CC[C@@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)CO[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)C(O)(C)C)C)[H])(C1)C)C)(CC=C7[C@]2(CC[C@H](O[C@@H]8O[C@@H]([C@@H](O)[C@H](O)[C@H]8O)CO[C@@H]9O[C@@H]([C@@H](O)[C@H](O)[C@H]9O)CO)C7(C)C)[H])[H])C
Compound: mogroside IIA
SMILES: O[C@H]1[C@@]2([C@]([C@]3([C@@]([C@](CC3)([C@@H](CC[C@@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)CO)C(O)(C)C)C)[H])(C1)C)C)(CC=C6[C@]2(CC[C@H](O)C6(C)C)[H])[H])C
Compound: mogroside III-C3(1->6)
SMILES: O[C@H]1[C@@]2([C@]([C@]3([C@@]([C@](CC3)([C@@H](CC[C@@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)C(O)(C)C)C)[H])(C1)C)C)(CC=C5[C@]2(CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)CO)C5(C)C)[H])[H])C
Compound: LDN-212854
SMILES: C1CN(CCN1)C1=CC=C(C=C1)C1=CN2N=CC(=C2N=C1)C1=C2C=CC=NC2=CC=C1
Compound: DMH4
SMILES: C(CN1CCOCC1)OC1=CC=C(C=C1)C1=CN2N=CC(=C2N=C1)C1=CC=CC=C1
Compound: Lys-Asp zwitterion
SMILES: [NH3+]CCCC[C@H]([NH3+])C(=O)N[C@@H](CC([O-])=O)C([O-])=O
Compound: CM-272
SMILES: COC1=C(OCCCN2CCCC2)C=C2N=C(C=C(NC3CCN(C)CC3)C2=C1)C1=CC=C(C)O1
Compound: DC_517
SMILES: CC(C)NCC(O)COC(CN1C2=C(C=CC=C2)C2=C1C=CC=C2)CN1C2=C(C=CC=C2)C2=C1C=CC=C2
Compound: 1-(1Z-octadecenyl)-sn-glycero-3-phosphoethanolamine zwitterion
SMILES: P(OC[C@@H](CO/C=C\CCCCCCCCCCCCCCCC)O)(=O)(OCC[NH3+])[O-]
Compound: 3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoate
SMILES: C=1C(=CC(=C(C1)O)OC)C(CC(=O)[O-])O
Compound: 3-hydroxy-3-(4-O-beta-D-glucosyl-3-methoxyphenyl)propanoate
SMILES: C=1C(=CC(=C(C1)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)OC)C(CC(=O)[O-])O
Compound: 3-hydroxy-3-(4-hydroxyphenyl)propanoate
SMILES: C=1C(=CC=C(C1)O)C(CC(=O)[O-])O
Compound: CMP-N-beta-acetyl-7-O-acetylneuraminate(2-)
SMILES: [C@@]1([C@@H]([C@@H](CO)O)OC(C)=O)([C@H](NC(=O)C)[C@@H](O)C[C@](O1)(C([O-])=O)OP(=O)([O-])OC[C@H]2O[C@@H](N3C(N=C(C=C3)N)=O)[C@@H]([C@@H]2O)O)[H]
Compound: CMP-N-beta-acetyl-8-O-acetylneuraminate(2-)
SMILES: [C@@]1([C@@H]([C@@H](CO)OC(C)=O)O)([C@H](NC(=O)C)[C@@H](O)C[C@](O1)(C([O-])=O)OP(=O)([O-])OC[C@H]2O[C@@H](N3C(N=C(C=C3)N)=O)[C@@H]([C@@H]2O)O)[H]
Compound: cyclosporin A sulfate
SMILES: CC[C@@H]1NC(=O)[C@H]([C@H](OS([O-])(=O)=O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
Compound: 2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E.24E,26E-hexacosadodecaenal
SMILES: C(/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=O)=C\C=C\C=C\C=C\C
Compound: canadine
SMILES: COc1ccc2CC3N(CCc4cc5OCOc5cc34)Cc2c1OC
Compound: L-3-Aminobutyric acid
SMILES: OC(=O)C[C@@H](N)C
Compound: L-beta-Homothreonine
SMILES: O[C@@H]([C@H](N)CC(O)=O)C
Compound: 1,3-Cyclohexanedicarboxylic acid
SMILES: OC(=O)C1CC(CCC1)C(O)=O
Compound: N-(4-Cyanophenyl)glycine
SMILES: OC(=O)CNC1=CC=C(C=C1)C#N
Compound: 5-Hydroxyisophthalic acid
SMILES: OC1=CC(=CC(=C1)C(O)=O)C(O)=O
Compound: 4-Hydroxyisophthalic acid
SMILES: OC1=C(C=C(C=C1)C(O)=O)C(O)=O
Compound: Thiouric acid
SMILES: SC=1NC=2NC(=O)NC2C(=O)N1
Compound: O-Benzyl-D-serine
SMILES: O(C[C@@H](N)C(O)=O)CC1=CC=CC=C1
Compound: (2E)-3-(2,3,4-trihydroxyphenyl)prop-2-enoic acid
SMILES: OC1=C(C=CC(O)=C1O)/C=C/C(O)=O
Compound: 5,6-Isopropylidene-L-ascorbic acid
SMILES: O1[C@]([C@]2(OC(=O)C(O)=C2O)[H])(COC1(C)C)[H]
Compound: (2E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoic acid
SMILES: OC1=CC(=CC(O)=C1O)/C=C/C(O)=O
Compound: Octyl .alpha.-ketoglutarate
SMILES: O(CCCCCCCC)C(=O)C(=O)CCC([O-])=O
Compound: 2',4'-Dihydroxy-4-methoxychalcone
SMILES: O(C1=CC=C(/C=C/C(=O)C2=C(O)C=C(O)C=C2)C=C1)C
Compound: 2,2'-Dihydroxy-4,4'-dimethoxybenzophenone
SMILES: O(C1=CC(O)=C(C(=O)C2=C(O)C=C(OC)C=C2)C=C1)C
Compound: Secoclausenamide
SMILES: OC(C(O)C1=CC=CC=C1)C(=O)N(CCC2=CC=CC=C2)C
Compound: .alpha.-Hydroxyfarnesylphosphonic acid
SMILES: P(O)(O)(=O)CC(O)=C(CCC=C(CCC=C(C)C)C)C
Compound: 2'-Hydroxy-2,3,5'-trimethoxychalcone
SMILES: O(C1=C(/C=C/C(=O)C=2C=C(OC)C=CC2O)C=CC=C1OC)C
Compound: 3,???4-???Dimethyl-???5-???propyl-2-???furanundecanoic acid
SMILES: O1C(CCCCCCCCCCC(O)=O)=C(C(=C1CCC)C)C
Compound: 15(S)-Hydroxyeicosatrienoic acid
SMILES: O[C@H](CCCCCCCC=CC=CC=CC(O)=O)CCCCC
Compound: 8,9-Epoxyeicosa-14(Z)-enoic acid
SMILES: O1C(C1CCCC/C=C\CCCCC)CCCCCCC(O)=O
Compound: (+)-Eudesmin
SMILES: COc1ccc(cc1OC)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc(OC)c(OC)c1
Compound: 8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid
SMILES: OC12C(C3(C(C(CCC3)(C)C(O)=O)CC1)C)CC(=O)C(=C2)C(C)C
Compound: 15-Hydroperoxyeicosa-8Z,11Z,13E-trienoate
SMILES: O(O)C(CCCCC)/C=C/C=C\C/C=C\CCCCCCC(O)=O
Compound: ent-17-Acetoxy-16b-kauran-19-al
SMILES: O(CC1C2CC3(C(C4(C(CC3)C(CCC4)(C)C=O)C)CC2)C1)C(=O)C
Compound: 15(R)-Methylprostaglandin A2
SMILES: OC(CCCCC)(\C=C\[C@@H]1C(C/C=C\CCCC(O)=O)C(=O)C=C1)C
Compound: 4-Androsten-17.beta.-ol-3-one sulfate
SMILES: S(O[C@@H]1[C@@]2(C(C3C([C@@]4(C(CC3)=CC(=O)CC4)C)CC2)CC1)C)(O)(=O)=O
Compound: Resveratrol 4'-O-D-glucuronide
SMILES: O1C(C(O)C(O)C(O)C1OC2=CC=C(C=C2)C=CC3=CC(O)=CC(O)=C3)C(O)=O
Compound: 5.alpha.-Pregnan-3.alpha.,17-diol-20-one 3-sulfate
SMILES: S(O[C@H]1C[C@]2([C@@]([C@@]3([C@]([C@]4([C@](CC3)([C@](O)(CC4)C(=O)C)C)[H])(CC2)[H])[H])(CC1)C)[H])(O)(=O)=O
Compound: 2b,3a,7a,12a-Tetrahydroxy-5b-cholanoic acid
SMILES: O[C@@H]1[C@]2(C(C3C([C@@]4([C@](CC3O)(C[C@H](O)[C@@H](O)C4)[H])C)C1)CCC2[C@H](CCC(O)=O)C)C
Compound: Edulisin V
SMILES: O1C(C(OC(=O)C(CC)C)C2=C1C=CC3=C2OC(=O)C=C3)C(OC(=O)/C(/C)=C\C)(C)C
Compound: Garcinone D
SMILES: OC(CCC=1C2=C(OC3=C(C2=O)C(O)=C(C(O)=C3)CC=C(C)C)C=C(O)C1OC)(C)C
Compound: LysoPE 15:1
SMILES: P(OC[C@H](O)COC(=O)CCCCCCC/C=C/CCCCC)(OCCN)(O)=O
Compound: 6beta-Hydroxy-3-oxo-12-oleanen-28-oic acid
SMILES: OC1C2C(C3C(C4(C(C5C(CC4)(CCC(C5)(C)C)C(O)=O)=CC3)C)(C1)C)(CCC(=O)C2(C)C)C
Compound: 4-Amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]pyrimidin-2-one
SMILES: S1[C@H](N2C=CC(=NC2=O)N)CO[C@@H]1CO
Compound: N-benzyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
SMILES: N(C=1N=CN=C2N(N=CC12)C)CC3=CC=CC=C3
Compound: Glycerol glutamate
SMILES: O1C(OC(=O)CC[C@@H](N)C1=O)(O)C(O)CO
Compound: Aminoethylcysteine ketimine
SMILES: SCC(N)(C(N)C)C(=O)N
Compound: 5-Fluoro-2'-deoxycytidine
SMILES: FC1=CN([C@@H]2O[C@@H]([C@@H](O)C2)CO)C(=O)N=C1N
Compound: Ggstop
SMILES: P(OC=1C=C(CC(O)=O)C=CC1)(OC)(=O)CCC(N)C(O)=O
Compound: Glutamic acid glutamate
SMILES: O1OC(=O)[C@H](N)CCC(OOC(=O)CCC(N)C1=O)=O
Compound: 2'-Deoxy-2'-fluorocytidine
SMILES: F[C@@H]1[C@H](O)[C@H](O[C@H]1N2C=CC(=NC2=O)N)CO
Compound: (S)-(-)-N,alpha-Dimethylbenzylamine
SMILES: N([C@H](C1=CC=CC=C1)C)C
Compound: 13-Hydroxyhexadecanoic acid
SMILES: OC(CCCCCCCCCCCC(O)=O)CCC
Compound: 5,6-Dihydro-5'-azacytidine
SMILES: O1[C@@H](N2CCC(=NC2=O)N)[C@H](O)[C@H](O)[C@H]1NO
Compound: Adozelesin
SMILES: O=C1C=2NC=C(C2[C@]34[C@H](C3)CN(C4=C1)C(=O)C=5NC6=C(C5)C=C(NC(=O)C=7OC=8C(C7)=CC=CC8)C=C6)C
Compound: (17R)-17-Hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
SMILES: OC1(C2(C(C3C(C=C2)=C4C(CC3)=CC(=O)CC4)CC1)C)CC=C
Compound: (2R,4S)-1-(Tert-butoxycarbonyl)-4-phenylpyrrolidine-2-carboxylic acid
SMILES: O(C(=O)N1[C@H](C[C@H](C1)C2=CC=CC=C2)C(O)=O)C(C)(C)C
Compound: PS(18:3(6Z,9Z,12Z)/PGF2alpha)
SMILES: P(OC[C@H](OC(=O)CCC\C=C\C[C@@H]1[C@H]([C@H](O)C[C@@H]1O)/C=C/[C@@H](O)CCCCC)COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: Bryo 1
SMILES: O1C2(O)C(C(OC(=O)C)CC1CC(O)CC(OC(CC3OC(O)(C(C=CC4OC(C2)C/C(/C4)=C/C(OC)=O)(C)C)C(OC(=O)/C=C/C=C/CCC)/C(/C3)=C/C(OC)=O)C(O)C)=O)(C)C
Compound: 2-Acetamido-4-(D-alanylamino)-2,4,6-trideoxy-D-mannopyranose
SMILES: O1[C@@H]([C@@H](NC(=O)[C@H](N)C)[C@H](O)[C@H](NC(=O)C)C1O)C
Compound: Oxepin
SMILES: O1C=CC=CC=C1
Compound: Phe-Phe-Pro-Arg
SMILES: O=C(N1C(CCC1)C(=O)NC(CCCN=C(N)N)C(O)=O)C(NC(=O)C(N)CC2=CC=CC=C2)CC3=CC=CC=C3
Compound: Citrusin I
SMILES: O=C1NC(C(CC)C)C(=O)NC(C(=O)NC(C(O)C)C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC1CC(C)C)CC2=CC=CC=C2)C(O)C)C
Compound: Bursopoietin
SMILES: O=C(N[C@@H](CC1N=CN=C1)C(=O)NCC(=O)N)[C@@H](N)CCCCN
Compound: (R)-1-Methylpiperidine-2-carboxylic acid
SMILES: OC(=O)[C@@H]1N(CCCC1)C
Compound: Dextran-70
SMILES: O1C(C(O)C(O)C(O)C1CC)COCC2OC(C(O)C(OC)C2O)COC
Compound: CDP-DG(20:1(11Z)/PGF1alpha)
SMILES: P1(OC[C@H]2O[C@@H](N3C=CC(=NC3=O)N)[C@H]([C@@H](O)C[C@@H](O)[C@@H]([C@H](O)[C@@H]2O)/C=C\[C@@H](O)CCCCC)CCCCCCC(O[C@@H](COP(O1)(O)=O)COC(=O)CCCCCCCCC/C=C\CCCCCCCC)=O)(O)=O
Compound: N-Methylglucosamine
SMILES: O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](NC)C=O
Compound: Cyclosquamosin E
SMILES: O=C1N2C(CCC2)C(=O)NCC(=O)NCC(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC1CC3=CC=C(O)C=C3)CC4=CC=C(O)C=C4)CC5=CC=C(O)C=C5)CO
Compound: Azetirelin
SMILES: O=C(N1[C@@H](CCC1)C(=O)N)[C@@H](NC(=O)[C@H]2NC(=O)C2)CC=3NC=NC3
Compound: CDP-DG(PGJ2/16:0)
SMILES: P1(OC[C@H]2O[C@@H](N3C=CC(=NC3=O)N)[C@@H](CC=CCCCC(OC[C@@H](OC(=O)CCCCCCCCCCCCCCC)COP(O1)(O)=O)=O)C=CC(=O)[C@@H]([C@H](O)[C@@H]2O)C=C[C@@H](O)CCCCC)(O)=O
Compound: Pesticide4_Ivermectin_C48H74O14_22,23-dihydroavermectin B1
SMILES: O1C2(OC3CC(OC(=O)C4C5(O)C(OCC5=CC=CC(C(OC6OC(C(OC7OC(C(O)C(OC)C7)C)C(OC)C6)C)C(=CC3)C)C)C(O)C(=C4)C)C2)CCC(C1C(CC)C)C
Compound: 7,8-Dihydro-2'-deoxyguanosine
SMILES: O1[C@@H](N2CNC3=C2N=C(NC3=O)N)C[C@H](O)[C@H]1CO
Compound: PS(20:5(5Z,8Z,11Z,14Z,17Z)/PGF1alpha)
SMILES: P(OC[C@H](OC(=O)CCCCCC[C@@H]1[C@H]([C@H](O)C[C@@H]1O)/C=C/[C@@H](O)CCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(OC[C@H](N)C(O)=O)(O)=O
Compound: RPR123142
SMILES: O1[C@H]2[C@](OC(=O)C)([C@@H]3[C@@]([C@@H](OC)C2)(C(=O)[C@H](O)C=4C([C@](O)([C@H]3OC(=O)C5=CC=CC=C5)C[C@H](OC(=O)[C@H](O)[C@@H](NC(OC(C)(C)C)=O)C6=CC=CC=C6)C4C)(C)C)C)C1
Compound: isotocin
SMILES: S1SC[C@H](N)C(=O)N[C@H](C(=O)N[C@@H]([C@H](CC)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2[C@@H](CCC2)C(=O)N[C@@H]([C@H](CC)C)C(=O)NCC(=O)N)C1)CC(=O)N)CO)CC3=CC=C(O)C=C3
Compound: PGP(i-12:0/20:4(5Z,8Z,11Z,13E)+=O(15))
SMILES: P(OC[C@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C=C\C(=O)CCCCC)COC(=O)CCCCCCCCC(C)C)(OC[C@@H](O)COP(O)(O)=O)(O)=O
Compound: Histidinohydroxylysinonorleucine
SMILES: O[C@H](CC[C@H](N(N[C@@H](CCCC)C(O)=O)N[C@@H](CC=1NC=NC1)C(O)=O)C(O)=O)CN
Compound: L-Alaninamide,N-[2-[2-(hydroxyamino)-2-oxoethyl]-4-methyl-1-oxopentyl]-3-(2-naphthalenyl)-L-alanyl-N-(2-aminoethyl)-
SMILES: O=C(NC(CC1=CC=2C(C=C1)=CC=CC2)C(=O)NC(C)C(=O)NCCN)C(CC(C)C)CC(=O)NO
Compound: LEVULINIC ACID,  3-BENZYLIDENYL-
SMILES: O=C(\C(\CC(O)=O)=C/C1=CC=CC=C1)C
Compound: Cyclo(aspartylleucylthreonylvalyltyrosylphenylalanylglycyl)
SMILES: O=C1NC(C(C)C)C(=O)NC(C(O)C)C(=O)NC(CC2=CC=C(O)C=C2)C(=O)NC(CC3=CC=CC=C3)C(=O)NCC(=O)NC(C(=O)NC1CC(C)C)CC(O)=O
Compound: Antigonadotropic decapeptide
SMILES: O=C(N1C(CCC1)C(=O)NC(C(O)C)C(=O)NC(C(O)C)C(=O)NC(CCCCN)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2C(CCC2)C(O)=O)CC3=CC=CC=C3)CC4=CC=C(O)C=C4)C(O)C)C(NC(=O)C(N)CO)CC5=CC=CC=C5