MonarchInit/C3PO huggingface dataset:
Compound: ajaconine
SMILES: [H][C@@]12C[C@H]3OC4N(CCO)C[C@]1(C)CCC[C@@]24[C@]1([H])C[C@@H]2CC[C@]31[C@H](O)C2=C
Compound: 1-methoxy-N-nitrosodiethylamine
SMILES: CCN(N=O)C(C)OC
Compound: ajmalicine
SMILES: [H][C@]12CN3CCC4=C(NC5=C4C=CC=C5)[C@]3([H])C[C@]1([H])C(=CO[C@H]2C)C(=O)OC
Compound: methyl (+)-7-isojasmonate
SMILES: CC\C=C/C[C@H]1[C@H](CCC1=O)CC(=O)OC
Compound: methyl methanesulfonate
SMILES: COS(C)(=O)=O
Compound: Ajugarin I
SMILES: C[C@@H]1C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@H](CCC[C@]22CO2)[C@@]1(C)CCC1=CC(=O)OC1
Compound: Ajugasterone C
SMILES: CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3[C@H](O)C[C@]12C
Compound: Aknadicine
SMILES: COc1ccc2CC[C@]34NCC[C@]3(CC(=O)C(OC)=C4OC)c2c1O
Compound: methylenedinitramine
SMILES: [O-][N+](=O)NCN[N+]([O-])=O
Compound: Akuammidine
SMILES: COC(=O)C1(CO)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H]3C[C@H]1\C(CN23)=C/C
Compound: 3-methylmalic acid
SMILES: CC(C(O)C(O)=O)C(O)=O
Compound: Akuammine
SMILES: COC(=O)C12CO[C@]34[C@@H]5C[C@@H]1\C(CN5CC[C@]23c1cc(O)ccc1N4C)=C/C
Compound: alachlor
SMILES: CCc1cccc(CC)c1N(COC)C(=O)CCl
Compound: alosetron
SMILES: Cc1[nH]cnc1CN1CCc2c(C1=O)c1ccccc1n2C
Compound: alamarine
SMILES: COc1cc2CCn3c(cc4c(cncc4c3=O)[C@@H](C)O)-c2cc1O
Compound: methylsilanetriol
SMILES: C[Si](O)(O)O
Compound: alangicine
SMILES: [H][C@]1(CC2=NCCc3cc(O)c(OC)cc23)C[C@]2([H])N(CCc3c(O)c(OC)c(OC)cc23)C[C@@H]1CC
Compound: alangimarckine
SMILES: CC[C@H]1CN2CCc3c(O)c(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2c1[nH]c1ccccc21
Compound: alangimarine
SMILES: COc1cc2CCn3c(cc4c(C=C)cncc4c3=O)-c2cc1O
Compound: molybdic acid
SMILES: [H]O[Mo](=O)(=O)O[H]
Compound: alangiside
SMILES: [H][C@]12C[C@@]3([H])N(CCc4cc(OC)c(O)cc34)C(=O)C1=CO[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2C=C
Compound: alantolactone
SMILES: [H][C@@]12C[C@@]3(C)CCC[C@H](C)C3=C[C@]1([H])C(=C)C(=O)O2
Compound: alatolide
SMILES: [H][C@]12OC(=O)C(=C)[C@]1([H])[C@H](C\C(CO)=C\CC\C(CO)=C\2)OC(=O)C(C)C
Compound: mugineic acid
SMILES: O[C@@H](CN1CC[C@H]1C(O)=O)[C@H](NCC[C@H](O)C(O)=O)C(O)=O
Compound: albafuran A
SMILES: CC(C)=CCC\C(C)=C\Cc1c(O)cc(O)cc1-c1cc2ccc(O)cc2o1
Compound: bis(2-chloroethyl) sulfide
SMILES: ClCCSCCCl
Compound: albanol A
SMILES: CC1=C[C@@H]2[C@@H]3[C@@H](C1)c1ccc(O)cc1O[C@@]3(Oc1cc(cc(O)c21)-c1cc2ccc(O)cc2o1)c1ccc(O)cc1O
Compound: 7,12-dimethyltetraphene
SMILES: Cc1c2ccccc2c(C)c2c1ccc1ccccc21
Compound: myrtenic acid
SMILES: C12CC(C1(C)C)CC=C2C(O)=O
Compound: myxothiazol
SMILES: CO[C@@H](\C=C\C1=CSC(=N1)C1=CSC(=N1)[C@@H](C)\C=C\C=C\C(C)C)[C@@H](C)C(\OC)=C/C(N)=O
Compound: Albine
SMILES: C=CC[C@H]1NC[C@H]2C[C@H]1[C@H]1CC(=O)C=CN1C2
Compound: naphthalene-1,6-disulfonate(2-)
SMILES: [O-]S(=O)(=O)c1ccc2c(cccc2c1)S([O-])(=O)=O
Compound: naphthalene-1-sulfonate
SMILES: [O-]S(=O)(=O)c1cccc2ccccc12
Compound: naphthalene-2,6-disulfonate(2-)
SMILES: [O-]S(=O)(=O)c1ccc2cc(ccc2c1)S([O-])(=O)=O
Compound: naphthalene-2-sulfonate
SMILES: [O-]S(=O)(=O)c1ccc2ccccc2c1
Compound: Albomaculine
SMILES: COc1cc2[C@H]3[C@@H]4N(C)CCC4=CC[C@H]3OC(=O)c2c(OC)c1OC
Compound: albuterol
SMILES: CC(C)(C)NCC(O)c1ccc(O)c(CO)c1
Compound: neo-inositol
SMILES: O[C@H]1[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
Compound: albuterol sulfate
SMILES: C=1(C=C(C(O)=CC1)CO)C(CNC(C)(C)C)O.S(O)(O)(=O)=O.C=1(C=C(C(=CC1)O)CO)C(CNC(C)(C)C)O
Compound: neoxanthin
SMILES: [H]C(=CC([H])=C(C)C([H])=CC([H])=C(C)C([H])=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)C=C(C)C=C([H])C=C(C)C=C([H])[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C
Compound: neuraminate
SMILES: N[C@H]([C@@H](O)CC(=O)C([O-])=O)[C@@H](O)[C@H](O)[C@H](O)CO
Compound: Alchorneine
SMILES: CON1[C@@H](CN2C=CC(C)(C)N=C12)C(C)=C
Compound: Alchornine
SMILES: CC(=C)C1CN2C(NC(C)(C)CC2=O)=N1
Compound: nicotianamine
SMILES: NC(CCNC(CCN1CCC1C(O)=O)C(O)=O)C(O)=O
Compound: nitrilotriacetate(3-)
SMILES: [O-]C(=O)CN(CC([O-])=O)CC([O-])=O
Compound: aldicarb
SMILES: [H]C(=NOC(=O)NC)C(C)(C)SC
Compound: Aldophosphamide
SMILES: NP(=O)(OCCC=O)N(CCCl)CCCl
Compound: 2-hydroxylaminobenzoic acid
SMILES: ONc1ccccc1C(O)=O
Compound: 2-nitrobenzoate
SMILES: [O-]C(=O)c1ccccc1[N+]([O-])=O
Compound: 2-nitrobenzoic acid
SMILES: OC(=O)c1ccccc1[N+]([O-])=O
Compound: octadecanoate
SMILES: C(CCCCCCCCCC)CCCCCCC(=O)[O-]
Compound: aldrin
SMILES: ClC1=C(Cl)[C@]2(Cl)[C@@H]3[C@@H]4C[C@@H](C=C4)[C@@H]3[C@@]1(Cl)C2(Cl)Cl
Compound: octamethylcyclotetrasiloxane
SMILES: C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1
Compound: octanoate
SMILES: C(CCCCCC)C(=O)[O-]
Compound: Alectrol
SMILES: CC1=C[C@H](O\C=C2/[C@H]3C=C4CCCC(C)(C)C4(O)[C@H]3OC2=O)OC1=O
Compound: alendronate sodium trihydrate
SMILES: O.O.O.[Na+].NCCCC(O)(P(O)(O)=O)P(O)([O-])=O
Compound: alendronic acid
SMILES: NCCCC(O)(P(O)(O)=O)P(O)(O)=O
Compound: Alexine
SMILES: OC[C@@H]1[C@@H](O)[C@H](O)[C@@H]2[C@@H](O)CCN12
Compound: N(omega),N'(omega)-dimethyl-L-arginine
SMILES: CN\C(NCCC[C@H](N)C(O)=O)=N\C
Compound: alfentanil
SMILES: CCC(=O)N(c1ccccc1)C1(CCN(CCn2nnn(CC)c2=O)CC1)COC
Compound: orotidine
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1c(cc(=O)[nH]c1=O)C(O)=O
Compound: Alizarin 2-methyl ether
SMILES: COc1ccc2C(=O)c3ccccc3C(=O)c2c1O
Compound: Alkannin
SMILES: CC(C)=CC[C@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O
Compound: Alkannin beta,beta-dimethylacrylate
SMILES: CC(C)=CC[C@H](OC(=O)C=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O
Compound: 4-(2-aminoethyl)-N,N-bis(2-chloroethyl)aniline
SMILES: NCCc1ccc(cc1)N(CCCl)CCCl
Compound: p-cumate
SMILES: CC(C)c1ccc(cc1)C([O-])=O
Compound: p-menthane
SMILES: CC1CCC(CC1)C(C)C
Compound: practolol
SMILES: CC(C)NCC(O)COc1ccc(NC(C)=O)cc1
Compound: 1,7-dimethylxanthine
SMILES: Cn1cnc2[nH]c(=O)n(C)c(=O)c12
Compound: pelargonidin
SMILES: Oc1ccc(cc1)-c1[o+]c2cc(O)cc(O)c2cc1O
Compound: pentaerythritol dinitrate
SMILES: OCC(CO)(CO[N+]([O-])=O)CO[N+]([O-])=O
Compound: pentaerythritol tetranitrate
SMILES: [O-][N+](=O)OCC(CO[N+]([O-])=O)(CO[N+]([O-])=O)CO[N+]([O-])=O
Compound: dihydrotricetin
SMILES: Oc1cc(O)c2C(=O)CC(Oc2c1)c1cc(O)c(O)c(O)c1
Compound: Allamandin
SMILES: COC(=O)[C@H]1[C@H]2C=C[C@@]34OC(=O)\C(=C\C)[C@@H]3O[C@@H](O[C@@H]1O)[C@@H]24
Compound: permanganate
SMILES: [O-][Mn](=O)(=O)=O
Compound: peroxynitrous acid
SMILES: [H]OON=O
Compound: 3,4-phenanthrenediyl bissulfate
SMILES: [O-]S(=O)(=O)Oc1ccc2ccc3ccccc3c2c1OS([O-])(=O)=O
Compound: 3,4-epoxy-3,4-dihydrophenanthrene
SMILES: O1C2C=Cc3ccc4ccccc4c3C12
Compound: 9,10-phenanthrenediyl bissulfate
SMILES: [O-]S(=O)(=O)Oc1c(OS([O-])(=O)=O)c2ccccc2c2ccccc12
Compound: 9,10-epoxy-9,10-dihydrophenanthrene
SMILES: O1C2C1c1ccccc1-c1ccccc21
Compound: alliin
SMILES: [S@@](C[C@@H](C(O)=O)N)(CC=C)=O
Compound: phenylacetonitrile
SMILES: N#CCc1ccccc1
Compound: Allogibberic acid
SMILES: Cc1cccc2[C@H]3CC[C@]4(O)C[C@]3(CC4=C)[C@@H](C(O)=O)c12
Compound: Alloimperatorin
SMILES: CC(C)=CCc1c2ccoc2c(O)c2oc(=O)ccc12
Compound: 3-phenyllactic acid
SMILES: OC(Cc1ccccc1)C(O)=O
Compound: (+)-iridodial lactol
SMILES: [H][C@]12CC[C@H](C)[C@@]1([H])[C@H](O)OC=C2C
Compound: methylcarbamoylcarbamate
SMILES: COC(=O)NC(N)=O
Compound: Alnusiin
SMILES: OC1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3Oc3c(O)cc4c(c3O)c3c(cc(O)c(O)c3oc4=O)C(=O)O[C@H]2[C@@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@@H]12
Compound: Aloe emodin
SMILES: OCc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1
Compound: phosphoric acid
SMILES: [H]OP(=O)(O[H])O[H]
Compound: Aloesin
SMILES: CC(=O)Cc1cc(=O)c2c(C)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2o1
Compound: Aloperine
SMILES: C1CCN2C[C@@H]3C[C@H](C=C4CCCN[C@@H]34)[C@H]2C1
Compound: Alpinine
SMILES: CO[C@H]1O[C@@H]2[C@H](N(C)CCc3cc(OC)c(OC)cc23)c2ccc(OC)c(OC)c12
Compound: alprazolam
SMILES: Cc1nnc2CN=C(c3ccccc3)c3cc(Cl)ccc3-n12
Compound: phytochromobilin
SMILES: C(\C=1C(=C(\C(\N1)=C\C=2NC(=C(C2CCC(O)=O)C)/C=C/3\NC([C@@H](C3=C(C)[H])C)=O)CCC(=O)O)C)=C/4\NC(C(=C4C)C=C)=O
Compound: phytoene
SMILES: [H]C(=CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
Compound: alstonine
SMILES: C=1C=CC2=C(C1)C=3C=C[N+]4=C(C3[N-]2)C[C@]5([C@]([C@@H](OC=C5C(OC)=O)C)(C4)[H])[H]
Compound: phytofluene
SMILES: CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC=CC=C(C)C=CC=C(C)CCC=C(C)CCC=C(C)C
Compound: Altanserin
SMILES: Fc1ccc(cc1)C(=O)C1CCN(CCn2c(=S)[nH]c3ccccc3c2=O)CC1
Compound: pinocarveol
SMILES: CC1(C)C2CC(O)C(=C)C1C2
Compound: Alteichin
SMILES: O[C@H]1CC(=O)c2c(O)ccc3-c4ccc(O)c5C(=O)C=C[C@@](O)([C@H]1c23)c45
Compound: Altersolanol A
SMILES: COc1cc(O)c2C(=O)C3=C([C@@H](O)[C@](C)(O)[C@H](O)[C@H]3O)C(=O)c2c1
Compound: bismuth subsalicylate
SMILES: O[Bi]1OC(=O)c2ccccc2O1
Compound: amabiline
SMILES: CC(C)[C@](O)([C@H](C)O)C(=O)OCC1=CCN2CCC[C@@H]12
Compound: amantadine
SMILES: NC12CC3CC(CC(C3)C1)C2
Compound: amantadine hydrochloride
SMILES: [Cl-].[NH3+]C12CC3CC(CC(C3)C1)C2
Compound: amaralin
SMILES: CC1CC2OC(=O)C(=C)C2CC2(C)C(O)C3OC3C12
Compound: amaranthin
SMILES: OC[C@H]1O[C@@H](Oc2cc3C[C@@H](C([O-])=O)\[N+](=C/C=C4\C[C@H](NC(=C4)C(O)=O)C(O)=O)c3cc2O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@@H](O)[C@@H]1O
Compound: poriferastane
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@H](CC)C(C)C
Compound: porphyrinogen
SMILES: C1c2ccc(Cc3ccc(Cc4ccc(Cc5ccc1[nH]5)[nH]4)[nH]3)[nH]2
Compound: amarogentin
SMILES: [H][C@@]12CCOC(=O)C1=CO[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(=O)c1c(O)cc(O)cc1-c1cccc(O)c1)[C@@H]2C=C
Compound: amaryllisine
SMILES: CO[C@@H]1C[C@@H]2[N@]3CC[C@]2(C=C1)c1cc(O)c(OC)c(OC)c1C3
Compound: 4-nitrobenzoic acid
SMILES: OC(=O)c1ccc(cc1)[N+]([O-])=O
Compound: amastatin
SMILES: CC(C)C[C@@H](N)[C@H](O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(O)=O
Compound: amataine
SMILES: [H][C@]12C[C@]34CCO[C@@]3([H])CCN3CC[C@@]5(c6cccc(OC)c6N6C[C@@]7(C1)[C@@]([H])(O[C@]256)N1CC[C@@]25C(Nc6ccccc26)=C(C[C@@]2(CCO[C@@]72[H])[C@]15[H])C(=O)OC)[C@]43[H]
Compound: Ambelline
SMILES: CO[C@@H]1C[C@H]2N3C[C@H](O)[C@]2(C=C1)c1cc2OCOc2c(OC)c1C3
Compound: ambenonium
SMILES: CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl
Compound: proline
SMILES: OC(=O)C1CCCN1
Compound: prometryn
SMILES: CSc1nc(NC(C)C)nc(NC(C)C)n1
Compound: ambenonium chloride
SMILES: [Cl-].[Cl-].CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl
Compound: Ambrosin
SMILES: C[C@H]1CC[C@@H]2[C@@H](OC(=O)C2=C)[C@@]2(C)[C@H]1C=CC2=O
Compound: hydramethylnon
SMILES: [H]C(=C([H])C(=NN=C1NCC(C)(C)CN1)C([H])=C([H])c1ccc(cc1)C(F)(F)F)c1ccc(cc1)C(F)(F)F
Compound: amentoflavone
SMILES: Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)c(-c3cc(ccc3O)-c3cc(=O)c4c(O)cc(O)cc4o3)c2o1
Compound: Americine
SMILES: CN[C@@H](C(C)C)C(=O)N[C@H]1[C@@H](Oc2ccc(cc2)\C=C/NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O)C(C)C
Compound: Amidosulfuron
SMILES: COc1cc(OC)nc(NC(=O)NS(=O)(=O)N(C)S(C)(=O)=O)n1
Compound: heme b
SMILES: CC1=C(CCC(O)=O)C2=[N]3C1=Cc1c(C)c(C=C)c4C=C5C(C)=C(C=C)C6=[N]5[Fe]3(n14)n1c(=C6)c(C)c(CCC(O)=O)c1=C2
Compound: amifostine
SMILES: NCCCNCCSP(O)(O)=O
Compound: amikacin
SMILES: NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
Compound: 4-{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino}benzoate
SMILES: NC1=NC2=C(N=C(CNC3=CC=C(C=C3)C([O-])=O)C=N2)C(O)=N1
Compound: amikacin disulfate
SMILES: OS(O)(=O)=O.OS(O)(=O)=O.NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
Compound: p-menth-4(8)-en-3-one
SMILES: CC1CCC(C(=O)C1)=C(C)C
Compound: amiloride
SMILES: NC(=N)NC(=O)c1nc(Cl)c(N)nc1N
Compound: amiloride hydrochloride dihydrate
SMILES: O.O.Cl.NC(=N)NC(=O)c1nc(Cl)c(N)nc1N
Compound: Amino acid(Tyr-, Trp-, Phe-, Leu-)
SMILES: CC(C)CC(N)C(O)=O.NC(Cc1ccccc1)C(O)=O.NC(Cc1ccc(O)cc1)C(O)=O.NC(Cc1c[nH]c2ccccc12)C(O)=O
Compound: quinhydrone
SMILES: Oc1ccc(O)cc1.O=C1C=CC(=O)C=C1
Compound: aminocarb
SMILES: CNC(=O)Oc1ccc(N(C)C)c(C)c1
Compound: reticuline
SMILES: COc1ccc(CC2N(C)CCc3cc(OC)c(O)cc23)cc1O
Compound: retinoic acid
SMILES: CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)=O
Compound: aminoglutethimide
SMILES: CCC1(CCC(=O)NC1=O)c1ccc(N)cc1
Compound: aminophylline
SMILES: NCCN.CN1C2=C(NC=N2)C(=O)N(C)C1=O.CN1C2=C(NC=N2)C(=O)N(C)C1=O
Compound: sabinol
SMILES: [H]C12CC1(C[C@@H](O)C2=C)C(C)C
Compound: salutaridinol
SMILES: COC1=C[C@]23CCN(C)[C@H](Cc4ccc(OC)c(O)c24)C3=CC1O
Compound: 4-methoxyphenylethylamine
SMILES: COc1ccc(CCN)cc1
Compound: Aminosalicylate sodium anhydrous
SMILES: [Na+].Nc1ccc(C([O-])=O)c(O)c1
Compound: amiodarone
SMILES: CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1
Compound: selenocystathionine
SMILES: NC(CC[Se]CC(N)C(O)=O)C(O)=O
Compound: selenodiglutathione
SMILES: N[C@@H](CCC(=O)N[C@@H](CS[Se]SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)C(=O)NCC(O)=O)C(O)=O
Compound: Amiodarone hydrochloride
SMILES: Cl.C1=CC=C2C(=C1)C(=C(O2)CCCC)C(C3=CC(=C(C(=C3)I)OCCN(CC)CC)I)=O
Compound: amitraz
SMILES: CN(C=Nc1ccc(C)cc1C)C=Nc1ccc(C)cc1C
Compound: amitriptyline
SMILES: CN(C)CCC=C1c2ccccc2CCc2ccccc12
Compound: shidasterone
SMILES: [H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@]1([H])C[C@@H](O)[C@@H](O)C[C@]21C)[C@@](C)(O)C1CCC(C)(C)O1
Compound: Amitriptyline hydrochloride
SMILES: C1CC=2C(C(C=3C1=CC=CC3)=CCCN(C)C)=CC=CC2.Cl
Compound: silicic acid
SMILES: O[Si](O)(O)O
Compound: amlodipine
SMILES: CCOC(=O)C1=C(COCCN)NC(C)=C(C1c1ccccc1Cl)C(=O)OC
Compound: amlodipine benzenesulfonate
SMILES: OS(=O)(=O)c1ccccc1.CCOC(=O)C1=C(COCCN)NC(C)=C(C1c1ccccc1Cl)C(=O)OC
Compound: ammodendrine
SMILES: [H][C@@]1(CCCCN1)C1=CN(CCC1)C(C)=O
Compound: sodium hydrogensulfite
SMILES: [Na+].OS([O-])=O
Compound: Ammoresinol
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\Cc1c(O)c2ccc(O)cc2oc1=O
Compound: sodium cholate
SMILES: [Na+].[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC([O-])=O
Compound: solanesol
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CO
Compound: Ammothamnine
SMILES: C1[C@]2(CN3[C@@]([C@]4(CCC[N+](CC1)([C@@]24[H])[O-])[H])(CCCC3=O)[H])[H]
Compound: 13-sophorosyloxydocosanoic acid
SMILES: CCCCCCCCCC(CCCCCCCCCCCC(O)=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: amobarbital
SMILES: CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
Compound: amodiaquine
SMILES: CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
Compound: balsalazide
SMILES: OC(=O)CCNC(=O)c1ccc(cc1)\N=N\c1ccc(O)c(c1)C(O)=O
Compound: sphing-4-enine
SMILES: [H]C(CCCCCCCCCCCCC)=C([H])[C@@H](O)[C@@H](N)CO
Compound: spirostan
SMILES: [H][C@]12C[C@@]3([H])[C@]4([H])CCC5CCCC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CCC(C)CO1)O2
Compound: amoxapine
SMILES: Clc1ccc2Oc3ccccc3N=C(N3CCNCC3)c2c1
Compound: stercobilin
SMILES: [H]C(=C1N=C(CC2NC(=O)C(CC)C2C)C(C)=C1CCC(O)=O)c1[nH]c(CC2NC(=O)C(C)C2CC)c(C)c1CCC(O)=O
Compound: sterculynic acid
SMILES: OC(=O)CCCCCCC1=C(CCCCCCCC#C)C1
Compound: amoxicillin
SMILES: [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccc(O)cc1)C(O)=O
Compound: stigmastane
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](CC)C(C)C
Compound: stilbene
SMILES: [H]C(=C([H])c1ccccc1)c1ccccc1
Compound: Amphenone B
SMILES: CC(=O)C(C)(c1ccc(N)cc1)c1ccc(N)cc1
Compound: (1R,2S)-3-ethenylcyclohexa-3,5-diene-1,2-diol
SMILES: O[C@@H]1C=CC=C(C=C)[C@@H]1O
Compound: (9Z,12Z,15Z)-(7S,8S)-Dihydroxyoctadeca-9,12,15-trienoic acid
SMILES: CC\C=C/C\C=C/C\C=C/[C@H](O)[C@H](O)CCCCCC(O)=O
Compound: Amphibine A
SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C)[C@@H](Oc2ccc(cc2)\C=C/NC1=O)C(C)C
Compound: Amphibine B
SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)N(C)C)C(=O)N1CC[C@@H]2Oc3ccc(cc3)\C=C/NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]12
Compound: amphotericin B
SMILES: [H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(O)=O)O2
Compound: sulfolipid I
SMILES: CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)[C@H](O)CCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@H](OC(=O)CCCCCCCCCCCCCCC)[C@@H](OC(=O)[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)[C@H](O)CCCCCCCCCCCCCCC)[C@@H]1O
Compound: N,N''-sulfonyldiurea
SMILES: NC(=O)NS(=O)(=O)NC(N)=O
Compound: sulfuric acid
SMILES: [H]OS(=O)(=O)O[H]
Compound: Amprotropine
SMILES: CCN(CC)CC(C)(C)COC(=O)C(CO)c1ccccc1
Compound: amrinone
SMILES: C1=CN=CC=C1C2=CNC(=O)C(=C2)N
Compound: teasterone
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC(=O)[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C
Compound: amsacrine
SMILES: COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12
Compound: Amurensine
SMILES: COc1cc2C[C@@H]3N(C)C[C@H](c2cc1O)c1cc2OCOc2cc31
Compound: tetrachloro-cis,cis-muconic acid
SMILES: OC(=O)C(\Cl)=C(Cl)/C(Cl)=C(/Cl)C(O)=O
Compound: tetrachlorocatechol
SMILES: Oc1c(O)c(Cl)c(Cl)c(Cl)c1Cl
Compound: Amurine
SMILES: COC1=C[C@]23CCN(C)[C@H](Cc4cc5OCOc5cc24)C3=CC1=O
Compound: (Ac)2-L-Lys-D-Ala
SMILES: C[C@@H](NC(=O)[C@H](CCCCNC(C)=O)NC(C)=O)C(O)=O
Compound: isoamyl nitrite
SMILES: CC(C)CCON=O
Compound: abamine
SMILES: COC(=O)CN(C\C=C\c1ccc(OC)c(OC)c1)Cc1ccc(F)cc1
Compound: anacardic acid
SMILES: CCCCCCCCCCCCCCCC1=CC=CC(O)=C1C(O)=O
Compound: Anacrotine
SMILES: C\C=C1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3C[C@@H](O)[C@@H](OC1=O)[C@@H]23
Compound: Anacyclin
SMILES: CCCC#CC#CCC\C=C\C=C\C(=O)NCC(C)C
Compound: Anagyrine
SMILES: O=c1cccc2[C@H]3C[C@H](Cn12)[C@H]1CCCCN1C3
Compound: (Ac)2-L-Lys-D-Ala-D-Ala
SMILES: C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(C)=O)NC(C)=O)C(O)=O
Compound: anandamide
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCO
Compound: Anantine
SMILES: Cn1cnc(c1)[C@H]1CNC(=O)\C1=C\c1ccccc1
Compound: desmethyl tocotrienol
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@]1(C)CCc2cc(O)ccc2O1
Compound: Anapheline
SMILES: O=C(C[C@@H]1CCCCN1)C[C@@H]1CCCCN1
Compound: toluene-4-sulfonate
SMILES: Cc1ccc(cc1)S([O-])(=O)=O
Compound: cis,trans-muconate
SMILES: [O-]C(=O)\C=C\C=C/C([O-])=O
Compound: trans,trans-muconate
SMILES: [O-]C(=O)\C=C\C=C\C([O-])=O
Compound: trans,trans-muconic acid
SMILES: OC(=O)\C=C\C=C\C(O)=O
Compound: anastrozole
SMILES: CC(C)(C#N)c1cc(Cn2cncn2)cc(c1)C(C)(C)C#N
Compound: trans-2-carboxybenzylidenepyruvate(2-)
SMILES: [O-]C(=O)C(=O)\C=C\c1ccccc1C([O-])=O
Compound: (3S,4S)-3,4-dihydroxy-L-proline
SMILES: O[C@H]1CN[C@@H]([C@@H]1O)C(O)=O
Compound: (2E)-5-isopropyl-2-methylhexa-2,5-dienal
SMILES: CC(C)C(=C)C\C=C(/C)C=O
Compound: Anatabine
SMILES: C1N[C@@H](CC=C1)c1cccnc1
Compound: trans-2,6-dimethyl-5-methylenehept-2-enoic acid
SMILES: CC(C)C(=C)C\C=C(/C)C(O)=O
Compound: trans-4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoate
SMILES: Oc1c(\C=C\C(=O)C([O-])=O)sc2ccccc12
Compound: Anatoxin a
SMILES: CC(=O)C1=CCCC2CCC1N2
Compound: (9R,10R)-9,10-dihydrophenanthrene-9,10-diol
SMILES: O[C@H]1[C@H](O)c2ccccc2-c2ccccc12
Compound: Ancistrocladine
SMILES: COc1cc(O)c(c2C[C@H](C)N[C@@H](C)c12)-c1c(C)cc(OC)c2c(OC)cccc12
Compound: Androcymbine
SMILES: COC1=C[C@@]23CCN(C)[C@@H](CCc4cc(OC)c(O)c(OC)c24)C3=CC1=O
Compound: trehalose
SMILES: OC[C@H]1OC(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: tributylstannane
SMILES: [H][Sn](CCCC)(CCCC)CCCC
Compound: triaziquone
SMILES: O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
Compound: androst-5-ene-3beta,17beta-diol
SMILES: [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C
Compound: trifluoroacetate
SMILES: [O-]C(=O)C(F)(F)F
Compound: trimethylarsine oxide
SMILES: C[As](C)(C)=O
Compound: triphenyltin(1+)
SMILES: c1ccc(cc1)[Sn+](c1ccccc1)c1ccccc1
Compound: N,N-dimethylethanolamine
SMILES: CN(C)CCO
Compound: anethole
SMILES: COc1ccc(C=CC)cc1
Compound: ethyltrimethylammonium
SMILES: CC[N+](C)(C)C
Compound: typhasterol
SMILES: CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: angiotensin I
SMILES: [C@H](NC([C@H](CC(O)=O)N)=O)(CCCNC(N)=N)C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N1[C@@H](CCC1)C(N[C@@H](CC2=CC=CC=C2)C(N[C@@H](CC3=CNC=N3)C(N[C@H](C(O)=O)CC(C)C)=O)=O)=O)=O)CC4=CN=CN4)=O)[C@H](CC)C)=O)CC5=CC=C(C=C5)O)=O)C(C)C)=O
Compound: Ile(5)-angiotensin II
SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O
Compound: (D-Ala(2)-mephe(4)-gly-ol(5))enkephalin
SMILES: C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
Compound: Angoline
SMILES: COC1N(C)c2c(ccc3cc4OCOc4cc23)-c2ccc(OC)c(OC)c12
Compound: Angularine
SMILES: C\C=C1\CC(=C)[C@@](C)(O)C(=O)OC[C@H]2[C@H](O)CN3CC[C@@H](OC1=O)[C@@H]23
Compound: Angustibalin
SMILES: C[C@@H]1C[C@H]2OC(=O)C(=C)[C@H]2[C@H](OC(C)=O)[C@@]2(C)[C@H]1C=CC2=O
Compound: Angustifoline
SMILES: C=CC[C@@H]1NC[C@H]2C[C@H]1CN1[C@@H]2CCCC1=O
Compound: uridin-5-yloxyacetic acid
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(OCC(O)=O)c(=O)[nH]c1=O
Compound: methyl uridin-5-yloxyacetate
SMILES: COC(=O)COc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
Compound: urocanate
SMILES: [H]C(=C([H])c1c[nH]cn1)C([O-])=O
Compound: urocanic acid
SMILES: [H]C(=C([H])c1c[nH]cn1)C(O)=O
Compound: Angustine
SMILES: C=Cc1cncc2c1cc1-c3[nH]c4ccccc4c3CCn1c2=O
Compound: Anhwiedelphinine
SMILES: CO[C@H]1[C@@H]2C[C@@H]3[C@H]1[C@](O)(C[C@@H]2OC)[C@@]1(O)[C@@H](OC)[C@H]2[C@]33C1N=C[C@]2(COC(=O)c1ccccc1N1C(=O)C[C@H](C)C1=O)CC[C@@H]3OC
Compound: valine
SMILES: CC(C)C(N)C(O)=O
Compound: Anhydroglycinol
SMILES: Oc1ccc2-c3oc4cc(O)ccc4c3COc2c1
Compound: vanadic acid
SMILES: [H]O[V](=O)(O[H])O[H]
Compound: Anibine
SMILES: COc1cc(oc(=O)c1)-c1cccnc1
Compound: vinyl carbamate
SMILES: NC(=O)OC=C
Compound: Aniflorine
SMILES: COc1cccc2c1nc1n(CC[C@@]1(O)c1ccccc1N(C)C)c2=O
Compound: Anisessine
SMILES: CCOC(=O)c1ccccc1NC1CCn2c1nc1ccccc1c2=O
Compound: Anisodamine
SMILES: CN1C2C[C@H](O)C1C[C@H](C2)OC(=O)[C@@H](CO)c1ccccc1
Compound: O-hydroxy(phenyl)phosphinoyl ecgonine methyl ester
SMILES: [H][C@]12CC[C@]([H])([C@H]([C@H](C1)OP(O)(=O)c1ccccc1)C(=O)OC)N2C
Compound: zeta-carotene
SMILES: [H]C(=CC=C(C)C([H])=CC=C(C)CCC=C(C)CCC=C(C)C)C=C(C)C=C([H])C=C(C)CCC=C(C)CCC=C(C)C
Compound: (+)-quercitol
SMILES: O[C@@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
Compound: 1D-chiro-inositol
SMILES: O[C@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: pantothenol
SMILES: CC(C)(CO)[C@@H](O)C(=O)NCCCO
Compound: 1L-chiro-inositol
SMILES: O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1O
Compound: vincaleukoblastine
SMILES: [H][C@@]12N3CC[C@@]11c4cc(c(OC)cc4N(C)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@@H]2CN(CCc3c1[nH]c1ccccc31)C[C@](O)(CC)C2)C(=O)OC
Compound: methanesulfonic acid
SMILES: CS(O)(=O)=O
Compound: 3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA
SMILES: [H][C@@](C)(CCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C
Compound: Anisotine
SMILES: CNc1ccc(cc1C(=O)OC)C1CCn2c1nc1ccccc1c2=O
Compound: 2,2',3-trihydroxydiphenyl ether
SMILES: Oc1ccccc1Oc1cccc(O)c1O
Compound: 2-thienylacetonitrile
SMILES: N#CCc1cccs1
Compound: 3-(4-oxo-4,5-dihydro-1H-imidazol-5-yl)propanoic acid
SMILES: OC(=O)CCC1NC=NC1=O
Compound: tetrachloromethane
SMILES: ClC(Cl)(Cl)Cl
Compound: cinnamic acid
SMILES: [H]C(=Cc1ccccc1)C(O)=O
Compound: alpha-D-Galp-(1->6)-alpha-D-Galp-(1->6)-D-Glcp
SMILES: OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3OC(O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
Compound: benzoylacetyl-CoA
SMILES: CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)c1ccccc1
Compound: 3-aminoisobutyric acid
SMILES: CC(CN)C(O)=O
Compound: anisotropine methylbromide
SMILES: [Br-].CCCC(CCC)C(=O)OC1CC2CCC(C1)[N+]2(C)C
Compound: 1-pyrroline-3-hydroxy-5-carboxylic acid
SMILES: OC1CC(N=C1)C(O)=O
Compound: UDP-3-O-(3-hydroxytetradecanoyl)-D-glucosamine
SMILES: CCCCCCCCCCCC(O)CC(=O)O[C@@H]1[C@@H](N)C(O[C@H](CO)[C@H]1O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O
Compound: 3alpha,7alpha-dihydroxy-5beta-cholest-24-enoyl-CoA
SMILES: [H][C@@](C)(CCC=C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C
Compound: D-erythro-3-methylmalic acid
SMILES: C[C@@H]([C@@H](O)C(O)=O)C(O)=O
Compound: 1,2,6-tris-O-galloyl-beta-D-glucose
SMILES: O[C@@H]1[C@@H](COC(=O)c2cc(O)c(O)c(O)c2)O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1O
Compound: imidazole-4-acetaldehyde
SMILES: O=CCc1c[nH]cn1
Compound: deisopropylatrazine
SMILES: CCNc1nc(N)nc(Cl)n1
Compound: ankorine
SMILES: CC[C@H]1CN2CCc3c(O)c(OC)c(OC)cc3[C@@H]2C[C@@H]1CCO
Compound: glycyphyllin
SMILES: C[C@@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)CCc2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O
Compound: 3-oxopentanoic acid
SMILES: CCC(=O)CC(O)=O
Compound: (S)-3-hydroxypalmitoyl-CoA
SMILES: CCCCCCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: 3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl-CoA
SMILES: [H][C@@](C)(CCC(O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C
Compound: 5,6-dihydroxyindole
SMILES: Oc1cc2cc[nH]c2cc1O
Compound: streptidine
SMILES: NC(=N)N[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](NC(N)=N)[C@@H]1O
Compound: indole-5,6-quinone
SMILES: O=C1C=c2cc[nH]c2=CC1=O
Compound: kinetin
SMILES: C(Nc1ncnc2nc[nH]c12)c1ccco1
Compound: avenacin A-1
SMILES: [H][C@@]12CC[C@]3(C)[C@]([H])(C[C@H]4O[C@]44[C@]5([H])C[C@@](C)(C=O)[C@H](C[C@]5(C)[C@@H](O)C[C@@]34C)OC(=O)c3ccccc3NC)[C@@]1(C)CC[C@H](O[C@@H]1OC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]2(C)CO
Compound: manniflavanone
SMILES: O[C@@H]1[C@H](Oc2c([C@H]3[C@@H](Oc4cc(O)cc(O)c4C3=O)c3ccc(O)c(O)c3)c(O)cc(O)c2C1=O)c1ccc(O)c(O)c1
Compound: Annofoline
SMILES: C[C@@H]1C[C@@]23[C@@H]4CCCN2CCC[C@@H]3[C@H](C[C@H]4O)C1=O
Compound: N-methyl-6-pyridone-3-carboxamide
SMILES: Cn1cc(ccc1=O)C(N)=O
Compound: 2-deoxy-D-galactose
SMILES: [H]C([H])(C=O)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)CO
Compound: gentamycin C1
SMILES: CNC(C)[C@@H]1CC[C@@H](N)[C@H](O1)O[C@@H]1[C@@H](N)C[C@@H](N)[C@H](O[C@H]2OC[C@](C)(O)[C@H](NC)[C@H]2O)[C@H]1O
Compound: beta-aminopropionitrile
SMILES: NCCC#N
Compound: (+-)-2-(4'-isobutylphenyl)propionitrile
SMILES: CC(C)Cc1ccc(cc1)C(C)C#N
Compound: p-xylene
SMILES: Cc1ccc(C)cc1
Compound: 1,4-naphthoquinone
SMILES: O=C1C=CC(=O)c2ccccc12
Compound: dehydrodeoxycoformycin
SMILES: OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2C(=O)CNC=Nc12
Compound: Annolobine
SMILES: Oc1ccc-2c(C[C@H]3NCCc4cc5OCOc5c-2c34)c1
Compound: 3-hydroxykynurenamine
SMILES: NCCC(=O)C1=CC=CC(O)=C1N
Compound: (KDO)2-(lauroyl)-lipid IVA
SMILES: [H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO
Compound: 5'-dehydroinosine
SMILES: [H]C(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(O)ncnc12
Compound: 3alpha,7alpha-dihydroxy-5beta-cholestan-26-al
SMILES: [H]C(=O)C(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C
Compound: (+)-gamma-hydroxy-L-homoarginine
SMILES: N[C@@H](C[C@H](O)CCNC(N)=N)C(O)=O
Compound: Annotine
SMILES: CC12C[C@@]34[C@@H]5CCCN3CC=C[C@]4(O)[C@@H]1C[C@H]5OC2=O
Compound: 7-O-methylluteone
SMILES: COc1cc2occ(-c3ccc(O)cc3O)c(=O)c2c(O)c1CC=C(C)C
Compound: alpha-linolenic acid
SMILES: CC\C=C/C\C=C/C\C=C/CCCCCCCC(O)=O
Compound: gibberellin A53
SMILES: [H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@](C)(CCC[C@@]21C)C(O)=O
Compound: o-tolualdehyde
SMILES: Cc1ccccc1C=O
Compound: 1-methylpyrrolinium
SMILES: C[N+]1=CCCC1
Compound: methyltestosterone
SMILES: [H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(C)O
Compound: N-acetylneuraminic acid 9-phosphate
SMILES: [H][C@]1(OC(O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)COP(O)(O)=O
Compound: (KDO)-lipid IVA
SMILES: CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@@H](OP(O)(O)=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP(O)(O)=O
Compound: Annotinine
SMILES: CC1C[C@@]23[C@@H]4CCCN2C[C@H]2O[C@H]2[C@@]13[C@@H]1C[C@H]4OC1=O
Compound: 3-methoxyanthranilic acid
SMILES: COc1cccc(C(O)=O)c1N
Compound: D-prephenyl lactate
SMILES: C[C@@H](O)C(=O)O[C@H]1C=C[C@](CC(=O)C(O)=O)(C=C1)C(O)=O
Compound: beta-D-fucose
SMILES: C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
Compound: but-3-yn-1-ol
SMILES: OCCC#C
Compound: maltohexaose
SMILES: OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C=O
Compound: phenoxymethylpenicillin
SMILES: [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COc1ccccc1)C(O)=O
Compound: lutein 5,6-epoxide
SMILES: CC(\C=C\C=C(C)\C=C\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C
Compound: N-propanoylimidazole
SMILES: CCC(=O)n1ccnc1
Compound: Annuloline
SMILES: COc1ccc(cc1)-c1cnc(\C=C\c2ccc(OC)c(OC)c2)o1
Compound: 4-(4-deoxy-alpha-D-gluc-4-enosyluronic acid)-D-galacturonic acid
SMILES: OC1O[C@@H]([C@H](O[C@H]2OC(=C[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@H]1O)C(O)=O
Compound: N-3,5-dichloro-4-hydroxyphenyl-1,4-benzoquinone imine
SMILES: Oc1c(Cl)cc(cc1Cl)N=C1C=CC(=O)C=C1
Compound: 3-keto-beta-D-galactose
SMILES: OC[C@H]1O[C@@H](O)[C@H](O)C(=O)[C@H]1O
Compound: 1-chloro-2,2-bis(4'-chlorophenyl)ethylene
SMILES: ClC=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
Compound: trichloroacetate
SMILES: [O-]C(=O)C(Cl)(Cl)Cl
Compound: undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-(glycyl)5-L-lysyl-D-alanyl-D-alanine
SMILES: C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C(N)=O)C(O)=O
Compound: 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-CoA
SMILES: [H][C@@](C)(CCC(O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C
Compound: N-glycoloyl-D-glucosamine
SMILES: OC[C@H]1OC(O)[C@H](NC(=O)CO)[C@@H](O)[C@@H]1O
Compound: Anopterine
SMILES: C\C=C(/C)C(=O)O[C@@H]1[C@H]2C3C4N(C)C[C@]5(C)C[C@H](O)C[C@]44[C@H]([C@@H]1OC(=O)C(\C)=C\C)[C@@]3(CC2=C)C[C@H](O)[C@]54O
Compound: (S)-6-O-methylnorlaudanosoline
SMILES: COc1cc2CCN[C@@H](Cc3ccc(O)c(O)c3)c2cc1O
Compound: selenohomocystine
SMILES: [Se](CCC(C(O)=O)N)[Se]CCC(C(O)=O)N
Compound: S(8)-(3-methylbutanoyl)dihydrolipoamide
SMILES: CC(C)CC(=O)SCCC(S)CCCCC(N)=O
Compound: N-acetyl-D-glucosamine 1,6-bisphosphate
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(O)(O)=O)OC1OP(O)(O)=O
Compound: (S)-3-hydroxytetradecanoyl-CoA
SMILES: CCCCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: 4-oxoglutaramate
SMILES: NC(=O)C(=O)CCC([O-])=O
Compound: 5,6-dihydrothymine
SMILES: CC1CNC(=O)NC1=O
Compound: 2-dehydro-D-gluconic acid
SMILES: OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)C(O)=O
Compound: anthemis glycoside A
SMILES: O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](Oc3ccc(\C=C\C(=O)O[C@@H]4CO[C@@H](OC[C@H]5O[C@@H](O[C@H](C#N)c6ccccc6)[C@H](O)[C@@H](O)[C@@H]5O)[C@H](O)[C@H]4O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O
Compound: folic acid
SMILES: Nc1nc2ncc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)nc2c(=O)[nH]1
Compound: glycodeoxycholic acid
SMILES: C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O)[H])[H])(CC[C@@]4([C@@H](CCC(NCC(O)=O)=O)C)[H])[H])C)O)[H])C
Compound: pyrethrin II
SMILES: COC(=O)C(\C)=C\[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(C\C=C/C=C)=C2C)C1(C)C
Compound: cyanidin 3-O-beta-D-galactoside
SMILES: OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@H]1O
Compound: beta-D-ribopyranose
SMILES: O[C@@H]1CO[C@@H](O)[C@H](O)[C@@H]1O
Compound: D-valine
SMILES: CC(C)[C@@H](N)C(O)=O
Compound: deserpidine
SMILES: CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)c1cc(OC)c(OC)c(OC)c1
Compound: 2'-hydroxydaidzein
SMILES: Oc1ccc(c(O)c1)-c1coc2cc(O)ccc2c1=O
Compound: anthemis glycoside B
SMILES: OC[C@H]1O[C@@H](Oc2ccc(\C=C\C(=O)O[C@@H]3CO[C@@H](OC[C@H]4O[C@@H](O[C@H](C#N)c5ccccc5)[C@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@H]3O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
Compound: phenylacetylglycine
SMILES: OC(=O)CNC(=O)Cc1ccccc1
Compound: rhodexin A
SMILES: [H][C@]12CC[C@]3([H])[C@]([H])([C@H](O)C[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)CC3)[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
Compound: (R)-coclaurine
SMILES: COc1cc2CCN[C@H](Cc3ccc(O)cc3)c2cc1O
Compound: betalamic acid
SMILES: OC(=O)[C@@H]1CC(=C/C=O)\C=C(N1)C(O)=O
Compound: uroporphyrin I
SMILES: OC(=O)CCc1c(CC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC(O)=O)c5CCC(O)=O)c(CC(O)=O)c4CCC(O)=O)c(CC(O)=O)c3CCC(O)=O
Compound: prostaglandin J2
SMILES: CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(O)=O)C=CC1=O
Compound: 16,17-didehydropregnenolone
SMILES: [H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=CC[C@@]21[H])C(C)=O
Compound: 3-(imidazol-5-yl)lactic acid
SMILES: C=1N=CNC1CC(C(=O)O)O
Compound: 2-fluorobenzoyl-CoA
SMILES: CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1F
Compound: leukotriene F4
SMILES: C([C@H](NC(CC[C@H](N)C(=O)O)=O)C(O)=O)S[C@H](\C=C\C=C\C=C/C/C=C\CCCCC)[C@@H](O)CCCC(=O)O
Compound: juvenile hormone III
SMILES: COC(=O)\C=C(/C)CC\C=C(/C)CC[C@H]1OC1(C)C
Compound: sophoraisoflavanone A
SMILES: COC1=C(C=CC(O)=C1CC=C(C)C)C1COC2=C(C(O)=CC(O)=C2)C1=O
Compound: inokosterone
SMILES: [H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@]1([H])C[C@@H](O)[C@@H](O)C[C@]21C)[C@@](C)(O)[C@H](O)CC[C@@H](C)CO
Compound: simazine
SMILES: CCNc1nc(Cl)nc(NCC)n1
Compound: dTDP-4-dehydro-3-methyl-2,6-dideoxy-beta-L-glucose
SMILES: C[C@@H]1O[C@@H](C[C@@](C)(O)C1=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O
Compound: Antheridiogen-An
SMILES: C[C@]12[C@H]3[C@H](C(O)=O)C4=C[C@H]5CC[C@@]4([C@@H](O)C5=C)[C@@]3(CC[C@@H]1O)OC2=O
Compound: 4-aminobenzenesulfonic acid
SMILES: Nc1ccc(cc1)S(O)(=O)=O
Compound: quinidine D-gluconate
SMILES: [H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C(O)=O.[H][C@@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@@H](O)c1ccnc2ccc(OC)cc12
Compound: aldehydo-D-mannosamine
SMILES: [H]C(=O)[C@@H](N)[C@@H](O)[C@H](O)[C@H](O)CO
Compound: mitomycin C
SMILES: [H][C@]12CN3C4=C([C@@H](COC(N)=O)[C@@]3(OC)[C@@]1([H])N2)C(=O)C(N)=C(C)C4=O
Compound: 3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA
SMILES: [H][C@@](C)(CCC=C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C
Compound: neoglucobrassicin
SMILES: COn1cc(CC(S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=NOS(O)(=O)=O)c2ccccc12
Compound: D-threose 4-phosphate
SMILES: [H]C(=O)[C@@H](O)[C@H](O)COP(O)(O)=O
Compound: cinchonine
SMILES: [H][C@@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@@H](O)c1ccnc2ccccc12
Compound: umbelliferone
SMILES: C12=CC(=CC=C2C=CC(O1)=O)O
Compound: thevetin B
SMILES: [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OC)[C@@H]1O
Compound: (2R,3R)-2,3-dihydroxy-3-methylpentanoic acid
SMILES: CC[C@@](C)(O)[C@@H](O)C(O)=O
Compound: precorrin-6X
SMILES: C[C@@]12CC3=C(CCC(O)=O)[C@](C)(CC(O)=O)C(/C=C4\N[C@@](C)(C5=C(CC(O)=O)[C@@](C)(CCC(O)=O)C(CC(=N1)C(CCC(O)=O)=C2CC(O)=O)=N5)[C@@](C)(CC(O)=O)[C@@H]4CCC(O)=O)=N3
Compound: genistein 7-O-beta-D-glucoside
SMILES: OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)occ(-c2ccc(O)cc2)c3=O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: beta-D-sedoheptulopyranose
SMILES: OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@H](O)[C@@H]1O
Compound: rutinose
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
Compound: 3-(6-hydroxyindol-3-yl)lactate
SMILES: OC(Cc1c[nH]c2cc(O)ccc12)C([O-])=O
Compound: 2-fluoroaniline
SMILES: Nc1ccccc1F
Compound: melibiitol
SMILES: OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)COC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
Compound: 1-phenanthrol
SMILES: Oc1cccc2c1ccc1ccccc21
Compound: P(1),P(2)-bis(5'-adenosyl) triphosphate
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(=O)(OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)OP(O)(O)=O)[C@@H](O)[C@H]1O
Compound: 4-hydroxy-2-oxohexanoic acid
SMILES: CCC(O)CC(=O)C(O)=O
Compound: gibberellin A44 diacid
SMILES: [H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@](C)(CCC[C@@]21CO)C(O)=O
Compound: beta-zeacarotene
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C
Compound: 2-formylindan-1-one
SMILES: [H]C(=O)C1Cc2ccccc2C1=O
Compound: trans-oct-2-enoyl-CoA
SMILES: CCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: isatin
SMILES: O=C1Nc2ccccc2C1=O
Compound: hexanoyl-CoA
SMILES: CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: 3',5'-cyclic IMP
SMILES: O[C@@H]1[C@@H]2OP(O)(=O)OC[C@H]2O[C@H]1n1cnc2c(O)ncnc12
Compound: methyl oleate
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OC
Compound: 9H-carbazole
SMILES: c1ccc2c(c1)[nH]c1ccccc21
Compound: 3,5-dibromo-4-hydroxybenzoate
SMILES: Oc1c(Br)cc(cc1Br)C([O-])=O
Compound: 2,5-dichlorohydroquinone
SMILES: Oc1cc(Cl)c(O)cc1Cl
Compound: zeaxanthin
SMILES: CC(\C=C\C=C(C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C
Compound: O(6)-methyl-2'-deoxyguanosine
SMILES: COc1nc(N)nc2n(cnc12)[C@H]1C[C@H](O)[C@@H](CO)O1
Compound: anthragallol
SMILES: Oc1cc2C(=O)c3ccccc3C(=O)c2c(O)c1O
Compound: 3,6-anhydro-D-glucose
SMILES: [H]C(=O)[C@]([H])(O)[C@@]1([H])OC[C@@H](O)[C@H]1O
Compound: 5-methylcytosine
SMILES: Cc1c[nH]c(=O)nc1N
Compound: 4'-methoxy-5,7-dihydroxyflavanone
SMILES: COc1ccc(cc1)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1
Compound: 3'-deoxydihydrostreptomycin 3'alpha,6-bisphosphate
SMILES: CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@@H]1[C@@H](COP(O)(O)=O)[C@H](C)O[C@H]1O[C@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N
Compound: alpha-D-glucosyl-(1->3)-beta-D-mannose
SMILES: OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: prostaglandin C2
SMILES: CCCCC[C@H](O)\C=C\C1=CCC(=O)[C@@H]1C\C=C/CCCC(O)=O
Compound: anthracene-1,8,9-triol
SMILES: Oc1cccc2cc3cccc(O)c3c(O)c12
Compound: 20-hydroxy-20-oxoleukotriene B4
SMILES: O[C@@H](CCCC(O)=O)\C=C/C=C/C=C/[C@H](O)C\C=C/CCCCC(O)=O
Compound: 2-amino-3-methyl-3,7-dihydro-6H-purin-6-one
SMILES: Cn1c(N)nc(=O)c2[nH]cnc12
Compound: 4-aminosalicylic acid
SMILES: Nc1ccc(C(O)=O)c(O)c1
Compound: 6-prenylnaringenin
SMILES: CC(C)=CCc1c(O)cc2O[C@@H](CC(=O)c2c1O)c1ccc(O)cc1
Compound: (R)-2-propylmalic acid
SMILES: CCC[C@@](O)(CC(O)=O)C(O)=O
Compound: histidine
SMILES: NC(Cc1c[nH]cn1)C(O)=O
Compound: 3'-ketolactose
SMILES: OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)C(=O)[C@H]1O
Compound: N(2)-succinyl-L-ornithine
SMILES: NCCC[C@H](NC(=O)CCC(O)=O)C(O)=O
Compound: adenosine 5'-[gamma-thio]triphosphate
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=S)[C@@H](O)[C@H]1O
Compound: 19-hydroxyandrost-4-ene-3,17-dione
SMILES: [H][C@@]12CCC3=CC(=O)CC[C@]3(CO)[C@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H]
Compound: alpha-amino-gamma-cyanobutanoic acid
SMILES: NC(CCC#N)C(O)=O
Compound: 5-ureidoimidazole-4-carboxylic acid
SMILES: NC(=O)Nc1[nH]cnc1C(O)=O
Compound: 7-hydroxy-6-methyl-8-(1-D-ribityl)lumazine
SMILES: CC1=C(O)N(C[C@H](O)[C@H](O)[C@H](O)CO)C2=NC(=O)NC(=O)C2=N1
Compound: 16alpha-hydroxyandrost-4-ene-3,17-dione
SMILES: [H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=O)[C@H](O)C[C@@]21[H]
Compound: aldosterone
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])[C@@H](O)C[C@]12C=O)C(=O)CO
Compound: selenomethionine
SMILES: C[Se]CCC(N)C(O)=O
Compound: beta-L-rhamnopyranose
SMILES: C[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O
Compound: garbanzol
SMILES: O[C@@H]1[C@H](Oc2cc(O)ccc2C1=O)c1ccc(O)cc1
Compound: 4-hydroxycinnamyl alcohol 4-beta-D-glucoside
SMILES: OCC=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
Compound: procyanidin B4
SMILES: O[C@@H]1Cc2c(O)cc(O)c([C@H]3[C@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1
Compound: Anthranoyllycoctonine
SMILES: CCN1C[C@]2(COC(=O)c3ccccc3N)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)C14
Compound: 7-hydroxyflavanone 7-O-beta-D-glucoside
SMILES: OC[C@H]1O[C@@H](Oc2ccc3C(=O)CC(Oc3c2)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
Compound: ectoine
SMILES: CC1=N[C@@H](CCN1)C(O)=O
Compound: 4-(2-amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid
SMILES: NC1=C(O)C=CC=C1C(=O)CC(=O)C(O)=O
Compound: 11-epi-prostaglandin F2alpha
SMILES: CCCCC[C@H](O)\C=C\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O
Compound: N(pros)-methyl-L-histidine
SMILES: Cn1cncc1C[C@H](N)C(O)=O
Compound: 3-(5-hydroxyindol-3-yl)pyruvic acid
SMILES: OC(=O)C(=O)CC1=CNC2=CC=C(O)C=C12
Compound: physcion 8-gentiobioside
SMILES: C1=C(C=2C(C=3C(=CC(=CC3C(C2C=C1OC)=O)C)O)=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O
Compound: 3'-deoxydihydrostreptomycin 3''-phosphate
SMILES: CN[C@@H]1[C@@H](O[C@@H](CO)[C@H](O)[C@H]1OP(O)(O)=O)O[C@@H]1[C@@H](CO)[C@H](C)O[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N
Compound: 3,4,5-trimethoxyphenol
SMILES: COc1cc(O)cc(OC)c1OC
Compound: 4-hydroxyphthalic acid
SMILES: OC(=O)c1ccc(O)cc1C(O)=O
Compound: pteridine
SMILES: c1cnc2ncncc2n1
Compound: 1(F)-alpha-D-galactosylraffinose
SMILES: OC[C@H]1O[C@@](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
Compound: D-psicose
SMILES: OC[C@@H](O)[C@@H](O)[C@@H](O)C(=O)CO
Compound: thymol
SMILES: CC(C)c1ccc(C)cc1O
Compound: coproporphyrin III
SMILES: Cc1c(CCC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(O)=O)c(C)c4CCC(O)=O)c(C)c3CCC(O)=O
Compound: dipotassium bis[mu-tartrato(4-)]diantimonate(2-) trihydrate
SMILES: [K+].[K+].[H]O[H].[H]O[H].[H]O[H].O=C1O[Sb-]23OC1C1O[Sb-]4(OC(C(O2)C(=O)O3)C(=O)O4)OC1=O
Compound: cyclohexa-2,5-diene-1-carbonyl-CoA
SMILES: CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1C=CCC=C1
Compound: hydantoin
SMILES: O=C1CNC(=O)N1
Compound: amygdalin
SMILES: OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(C#N)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: diginatin
SMILES: [H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1
Compound: (2-naphthyl)methanol
SMILES: OCc1ccc2ccccc2c1
Compound: psoralen
SMILES: O=c1ccc2cc3ccoc3cc2o1
Compound: monensin A
SMILES: [H][C@@]1(C[C@H](C)[C@@]([H])(O1)[C@]1(CC)CC[C@@]([H])(O1)[C@]1(C)CC[C@]2(C[C@H](O)[C@@H](C)[C@]([H])(O2)[C@@H](C)[C@@H](OC)[C@H](C)C(O)=O)O1)[C@@]1([H])O[C@@](O)(CO)[C@H](C)C[C@@H]1C
Compound: chalcone
SMILES: [H]C(=C([H])c1ccccc1)C(=O)c1ccccc1
Compound: antimycin A
SMILES: C1([C@H]([C@H](OC([C@@H]([C@H]([C@@H](O1)C)OC(CC(C)C)=O)CCCCCC)=O)C)NC(C2=C(C(=CC=C2)NC(=O)[H])O)=O)=O
Compound: makisterone B
SMILES: [H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@]1([H])C[C@@H](O)[C@@H](O)C[C@]21C)[C@@](C)(O)[C@H](O)C[C@@H](C)C(C)CO
Compound: vanillylmandelate
SMILES: COc1cc(ccc1O)C(O)C([O-])=O
Compound: 4-{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino}benzoic acid
SMILES: NC1=NC2=C(N=C(CNC3=CC=C(C=C3)C(O)=O)C=N2)C(O)=N1
Compound: prostaglandin B1
SMILES: CCCCC[C@H](O)\C=C\C1=C(CCCCCCC(O)=O)C(=O)CC1
Compound: alpha-D-glucosamine 1-phosphate
SMILES: N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP(O)(O)=O
Compound: 3,4-dehydrothiomorpholine-3-carboxylic acid
SMILES: OC(=O)C1=NCCSC1
Compound: 4-isopropylbenzyl alcohol
SMILES: C=1(C=CC(CO)=CC1)C(C)C
Compound: precorrin-5
SMILES: CC(=O)C12N\C(=C/C3=NC(C[C@]4(C)N=C(CC5=NC1=C(CC(O)=O)[C@@]5(C)CCC(O)=O)C(CCC(O)=O)=C4CC(O)=O)=C(CCC(O)=O)[C@]3(C)CC(O)=O)[C@@H](CCC(O)=O)[C@]2(C)CC(O)=O
Compound: 5-hydroxyindoleacetylglycine
SMILES: OC(=O)CNC(=O)CC1=CNC2=CC=C(O)C=C12
Compound: acetophenone
SMILES: CC(=O)c1ccccc1
Compound: 2,6-dichlorohydroquinone
SMILES: Oc1cc(Cl)c(O)c(Cl)c1
Compound: 5,6alpha-epoxy-5alpha-cholestane
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@@H]4O[C@@]44CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C
Compound: 3,4-dihydroxymandelic acid
SMILES: OC(C(O)=O)c1ccc(O)c(O)c1
Compound: (E)-2-benzylidenesuccinyl-CoA
SMILES: CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(\CC(O)=O)=C\c1ccccc1
Compound: Antirhine
SMILES: OC[C@H](C=C)[C@H]1CCN2CCc3c([nH]c4ccccc34)[C@@H]2C1
Compound: hentriacontan-1-ol
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO
Compound: cycloheximide
SMILES: [H][C@]1(C[C@@H](C)C[C@H](C)C1=O)[C@H](O)CC1CC(=O)NC(=O)C1
Compound: methyl tert-butyl ether
SMILES: COC(C)(C)C
Compound: chlortetracycline
SMILES: CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)[C@]2(O)C(=O)C(C(N)=O)=C1O)C(=O)c1c(O)ccc(Cl)c1[C@@]3(C)O
Compound: dTDP-3-dehydro-4,6-dideoxy-alpha-D-glucose
SMILES: C[C@@H]1CC(=O)[C@@H](O)[C@H](O1)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O
Compound: prostaglandin G2
SMILES: CCCCC[C@H](OO)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC(O)=O
Compound: 3-oxohexanoyl-CoA
SMILES: CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: isomaltotriose
SMILES: OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3OC(O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: Antirrhinoside
SMILES: C[C@]12O[C@H]1[C@@H](O)[C@]1(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]21
Compound: 5,6,7,8-tetrahydrofolyl-L-glutamic acid
SMILES: Nc1nc2NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)Nc2c(=O)[nH]1
Compound: 2',3'-cyclic CMP
SMILES: Nc1ccn([C@@H]2O[C@H](CO)[C@H]3OP(O)(=O)O[C@@H]23)c(=O)n1
Compound: davidigenin
SMILES: Oc1ccc(CCC(=O)c2ccc(O)cc2O)cc1
Compound: camptothecin
SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccccc4cc3Cn1c2=O
Compound: N-succinyl-L-glutamic 5-semialdehyde
SMILES: [H]C(=O)CC[C@H](NC(=O)CCC(O)=O)C(O)=O
Compound: aphidicolin
SMILES: [H][C@]12C[C@@H]3C[C@]1(CC[C@]3(O)CO)[C@@]1(C)CC[C@@H](O)[C@@](C)(CO)[C@]1([H])CC2
Compound: pyrrole-2-carboxylate
SMILES: [O-]C(=O)c1ccc[nH]1
Compound: benzquinamide
SMILES: CCN(CC)C(=O)C1CN2CCc3cc(OC)c(OC)cc3C2CC1OC(C)=O
Compound: convallatoxin
SMILES: [H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@H](CC[C@]4(C=O)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C1=CC(=O)OC1
Compound: 2-oxocyclohexane-1-carbonyl-CoA
SMILES: CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1CCCCC1=O
Compound: actinomycin D
SMILES: [H][C@@]12CCCN1C(=O)[C@H](NC(=O)[C@@H](NC(=O)c1ccc(C)c3oc4c(C)c(=O)c(N)c(C(=O)N[C@H]5[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@]6([H])CCCN6C(=O)[C@H](NC5=O)C(C)C)c4nc13)[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C2=O)C(C)C
Compound: beta-D-galactose
SMILES: OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
Compound: (S)-3-hydroxylauroyl-CoA
SMILES: CCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: neoastilbin
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@@H](Oc3cc(O)cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O
Compound: Aphylline
SMILES: O=C1[C@@H]2C[C@H](CN3CCCC[C@@H]23)[C@H]2CCCCN12
Compound: 1,2-bis(3,4-dimethoxyphenyl)propane-1,3-diol
SMILES: COc1ccc(cc1OC)C(O)C(CO)c1ccc(OC)c(OC)c1
Compound: cis,trans-muconic acid
SMILES: OC(=O)\C=C\C=C/C(O)=O