MonarchInit/C3PO huggingface dataset:
Compound: alaninium
SMILES: CC([NH3+])C(O)=O
Compound: L-cysteinate(1-)
SMILES: N[C@@H](CS)C([O-])=O
Compound: L-cysteinate(2-)
SMILES: N[C@@H](C[S-])C([O-])=O
Compound: (methylsulfonyl)acetonitrile
SMILES: CS(=O)(=O)CC#N
Compound: L-cysteinium
SMILES: [NH3+][C@@H](CS)C(O)=O
Compound: all-trans-neoxanthin
SMILES: [C@](=C(\C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@@]12[C@@](C[C@H](CC1(C)C)O)(O2)C)/C)/C)\C)\C)[H])=C3C(C[C@H](O)C[C@@]3(C)O)(C)C
Compound: D-cysteinate(1-)
SMILES: N[C@H](CS)C([O-])=O
Compound: butyl acrylate
SMILES: CCCCOC(=O)C=C
Compound: D-cysteinate(2-)
SMILES: N[C@H](C[S-])C([O-])=O
Compound: D-cysteinium
SMILES: [NH3+][C@H](CS)C(O)=O
Compound: cysteinate(1-)
SMILES: NC(CS)C([O-])=O
Compound: cysteinate(2-)
SMILES: NC(C[S-])C([O-])=O
Compound: cysteinium
SMILES: [NH3+]C(CS)C(O)=O
Compound: Butyro-betaine
SMILES: CCCC(=O)C[N+](C)(C)C
Compound: aldehydo-D-paratose
SMILES: [H]C(=O)[C@H](O)C[C@H](O)[C@@H](C)O
Compound: Butyrylmallotochromene
SMILES: CCCC(=O)c1c(O)c(Cc2c(O)c(C(C)=O)c(O)c(C)c2OC)c(O)c2C=CC(C)(C)Oc12
Compound: L-rhodinose
SMILES: C[C@H](O)[C@@H](O)CCC=O
Compound: L-phenylalaninate
SMILES: N[C@@H](Cc1ccccc1)C([O-])=O
Compound: L-phenylalaninium
SMILES: [NH3+][C@@H](Cc1ccccc1)C(O)=O
Compound: sedoheptulosan
SMILES: OC[C@@]12OC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]2O
Compound: Buxamine E
SMILES: C[C@H](N)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C(CC[C@H](N(C)C)C4(C)C)=CC3=CC[C@]12C
Compound: solatriose
SMILES: C[C@@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
Compound: fumagillol
SMILES: [C@]1([C@]2(O[C@@]2(CC=C(C)C)[H])C)([H])[C@H](OC)[C@@H](CC[C@]13CO3)O
Compound: D-phenylalaninate
SMILES: N[C@H](Cc1ccccc1)C([O-])=O
Compound: D-phenylalaninium
SMILES: [NH3+][C@H](Cc1ccccc1)C(O)=O
Compound: amineptine
SMILES: OC(=O)CCCCCCNC1c2ccccc2CCc2ccccc12
Compound: Byakangelicin
SMILES: COc1c2ccoc2c(OC[C@@H](O)C(C)(C)O)c2oc(=O)ccc12
Compound: phenylalaninate
SMILES: NC(Cc1ccccc1)C([O-])=O
Compound: phenylalaninium
SMILES: [NH3+]C(Cc1ccccc1)C(O)=O
Compound: 4,4'-diaminodiphenylmethane
SMILES: Nc1ccc(Cc2ccc(N)cc2)cc1
Compound: glycinium
SMILES: [NH3+]CC(O)=O
Compound: pirinixic acid
SMILES: Cc1cccc(Nc2cc(Cl)nc(SCC(O)=O)n2)c1C
Compound: Bz-Arg-OEt
SMILES: CCOC(=O)[C@@H](CCCNC(N)=N)NC(=O)c1ccccc1
Compound: L-histidinate(1-)
SMILES: N[C@@H](Cc1c[nH]cn1)C([O-])=O
Compound: L-histidinate(2-)
SMILES: N[C@@H](Cc1c[n-]cn1)C([O-])=O
Compound: L-histidinium(2+)
SMILES: [NH3+][C@@H](Cc1c[nH]c[nH+]1)C(O)=O
Compound: L-histidinium(1+)
SMILES: [NH3+][C@@H](Cc1c[nH]c[nH+]1)C([O-])=O
Compound: streptose
SMILES: [H][C@@](C)(O)[C@](O)(C=O)[C@@]([H])(O)C=O
Compound: C-1027 chromophore
SMILES: [H][C@@]1(O[C@]23C=CC=C2C#CC2=CC#C[C@@]3([H])OC3=C(Cl)C=C(C=C3O)[C@@H](N)CC(=O)OC[C@@H]2OC(=O)C2=CC(OC)=CC3=C2NC(=O)C(=C)O3)OC(C)(C)[C@H]([C@@H](O)[C@H]1O)N(C)C
Compound: D-histidinate(1-)
SMILES: N[C@H](Cc1c[nH]cn1)C([O-])=O
Compound: D-histidinate(2-)
SMILES: N[C@H](Cc1c[n-]cn1)C([O-])=O
Compound: trehalosamine
SMILES: N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: D-histidinium(1+)
SMILES: [NH3+][C@H](Cc1c[nH]c[nH+]1)C([O-])=O
Compound: D-histidinium(2+)
SMILES: [NH3+][C@H](Cc1c[nH]c[nH+]1)C(O)=O
Compound: turanose
SMILES: [H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)CO
Compound: histidinate(1-)
SMILES: NC(Cc1c[nH]cn1)C([O-])=O
Compound: C-Curarine
SMILES: C\C=C1\C[N@+]2(C)CC[C@]34[C@@H]2C[C@@H]1C1=CN2c5ccccc5[C@]56CC[N@@+]7(C)C\C(=C\C)[C@H](C[C@@H]57)C5=CN(c7ccccc37)[C@]41O[C@@]265
Compound: histidinate(2-)
SMILES: NC(Cc1c[n-]cn1)C([O-])=O
Compound: histidinium(1+)
SMILES: [NH3+]C(Cc1c[nH]c[nH+]1)C([O-])=O
Compound: histidinium(2+)
SMILES: [NH3+]C(Cc1c[nH]c[nH+]1)C(O)=O
Compound: acosamine
SMILES: [H]C([H])(C=O)[C@@]([H])(N)[C@]([H])(O)[C@]([H])(C)O
Compound: bacillosamine
SMILES: [H][C@](C)(O)[C@@]([H])(N)[C@]([H])(O)[C@@]([H])(N)C=O
Compound: daunosamine
SMILES: [H]C([H])(C=O)[C@]([H])(N)[C@]([H])(O)[C@]([H])(C)O
Compound: desosamine
SMILES: [H]C([H])([C@@]([H])(C)O)[C@]([H])(N(C)C)[C@@]([H])(O)C=O
Compound: forosamine
SMILES: [H]C([H])(C=O)C([H])([H])[C@]([H])(N(C)C)[C@@]([H])(C)O
Compound: garosamine
SMILES: CN[C@@H]1[C@@H](O)C(O)OC[C@]1(C)O
Compound: kansosamine
SMILES: [H][C@@](C)(O)[C@]([H])(N)[C@@](C)(O)[C@@]([H])(OC)C=O
Compound: nicotinate
SMILES: [O-]C(=O)c1cccnc1
Compound: 4-methylpyridine
SMILES: Cc1ccncc1
Compound: 2,6-dimethylpyridine
SMILES: Cc1cccc(C)n1
Compound: epsilon-carotene
SMILES: CC(\C=C\C=C(C)\C=C\C1C(C)=CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1C(C)=CCCC1(C)C
Compound: L-lysinate
SMILES: NCCCC[C@H](N)C([O-])=O
Compound: L-lysinium(1+)
SMILES: [NH3+]CCCC[C@H]([NH3+])C([O-])=O
Compound: L-lysinium(2+)
SMILES: [NH3+]CCCC[C@H]([NH3+])C(O)=O
Compound: D-lysinate
SMILES: NCCCC[C@@H](N)C([O-])=O
Compound: D-lysinium(1+)
SMILES: [NH3+]CCCC[C@@H]([NH3+])C([O-])=O
Compound: D-lysinium(2+)
SMILES: [NH3+]CCCC[C@@H]([NH3+])C(O)=O
Compound: lysinate
SMILES: NCCCCC(N)C([O-])=O
Compound: lysinium(1+)
SMILES: [NH3+]CCCCC([NH3+])C([O-])=O
Compound: lysinium(2+)
SMILES: [NH3+]CCCCC([NH3+])C(O)=O
Compound: mycaminose
SMILES: [H][C@](C)(O)[C@@]([H])(O)[C@]([H])(N(C)C)[C@@]([H])(O)C=O
Compound: mycosamine
SMILES: [H][C@](C)(O)[C@@]([H])(O)[C@]([H])(N)[C@]([H])(O)C=O
Compound: perosamine
SMILES: [H][C@](C)(O)[C@@]([H])(N)[C@]([H])(O)[C@]([H])(O)C=O
Compound: pneumosamine
SMILES: [H][C@](C)(O)[C@]([H])(O)[C@]([H])(O)[C@]([H])(N)C=O
Compound: purpurosamine C
SMILES: [H]C([H])(C([H])([H])[C@]([H])(O)CN)[C@@]([H])(N)C=O
Compound: D-rhodosamine
SMILES: [H]C([H])(C=O)[C@@]([H])(N(C)C)[C@@]([H])(O)[C@@]([H])(C)O
Compound: L-arcanose
SMILES: [H]C([H])(C=O)[C@@](C)(OC)[C@]([H])(O)[C@]([H])(C)O
Compound: boivinose
SMILES: [H][C@](C)(O)[C@]([H])(O)[C@@]([H])(O)CC=O
Compound: isolevoglucosenone
SMILES: O=C1C=C[C@@H]2OC[C@H]1O2
Compound: CB3717
SMILES: Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Compound: hexaaquacalcium(2+)
SMILES: [H][O]([H])[Ca++]([O]([H])[H])([O]([H])[H])([O]([H])[H])([O]([H])[H])[O]([H])[H]
Compound: calcium sulfate dihydrate
SMILES: [Ca++].[H]O[H].[H]O[H].[O-]S([O-])(=O)=O
Compound: calcium sulfate hemihydrate
SMILES: [Ca++].[Ca++].[H]O[H].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O
Compound: 4-hydroxynon-2-enal
SMILES: [H]C(=CC=O)C(O)CCCCC
Compound: sodium sulfate decahydrate
SMILES: [Na+].[Na+].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[O-]S([O-])(=O)=O
Compound: 2-hydroxybenzoyl-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)c1ccccc1O
Compound: potassium chloride
SMILES: [Cl-].[K+]
Compound: CCCP
SMILES: Clc1cccc(NN=C(C#N)C#N)c1
Compound: barium dihydroxide
SMILES: [OH-].[OH-].[Ba++]
Compound: calcium hydrogenphosphate
SMILES: [Ca++].[H]OP([O-])([O-])=O
Compound: calcium diphosphate
SMILES: [Ca++].[Ca++].[O-]P([O-])(=O)OP([O-])([O-])=O
Compound: magnesium sulfate
SMILES: [Mg++].[O-]S([O-])(=O)=O
Compound: tetracene
SMILES: c1ccc2cc3cc4ccccc4cc3cc2c1
Compound: diaquabis(L-histidine)copper(2+)
SMILES: [H]N([H])[C@@H](Cc1cn([H])c[n+]1[H])C(=O)O[Cu](OC(=O)[C@H](Cc1cn([H])c[n+]1[H])N([H])[H])([O]([H])[H])[O]([H])[H]
Compound: L-isoleucinate
SMILES: CC[C@H](C)[C@H](N)C([O-])=O
Compound: L-isoleucinium
SMILES: CC[C@H](C)[C@H]([NH3+])C(O)=O
Compound: D-isoleucinate
SMILES: CC[C@@H](C)[C@@H](N)C([O-])=O
Compound: D-isoleucinium
SMILES: CC[C@@H](C)[C@@H]([NH3+])C(O)=O
Compound: (+)-aplasmomycin
SMILES: [Na+].[H][C@]12C[C@]([H])(OC(=O)[C@]3([H])O[B-]45O[C@@]([H])(C(=O)O[C@@]6([H])C[C@]([H])(O[C@@H]6C)\C=C\C[C@@H](O)C(C)(C)[C@]6([H])CC[C@@H](C)[C@]3(O6)O4)[C@@]3(O[C@@]([H])(CC[C@H]3C)C(C)(C)[C@H](O)C\C=C\1)O5)[C@@H](C)O2
Compound: L-leucinate
SMILES: CC(C)C[C@H](N)C([O-])=O
Compound: L-leucinium
SMILES: CC(C)C[C@H]([NH3+])C(O)=O
Compound: D-leucinate
SMILES: CC(C)C[C@@H](N)C([O-])=O
Compound: D-leucinium
SMILES: CC(C)C[C@@H]([NH3+])C(O)=O
Compound: 1,4-butanediammonium
SMILES: [NH3+]CCCC[NH3+]
Compound: leucinate
SMILES: CC(C)CC(N)C([O-])=O
Compound: leucinium
SMILES: CC(C)CC([NH3+])C(O)=O
Compound: L-methioninate
SMILES: CSCC[C@H](N)C([O-])=O
Compound: L-methioninium
SMILES: CSCC[C@H]([NH3+])C(O)=O
Compound: paracetamol sulfate
SMILES: CC(=O)Nc1ccc(OS(O)(=O)=O)cc1
Compound: acetaminophen O-beta-D-glucosiduronic acid
SMILES: CC(=O)Nc1ccc(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)cc1
Compound: D-methioninate
SMILES: CSCC[C@@H](N)C([O-])=O
Compound: D-methioninium
SMILES: CSCC[C@@H]([NH3+])C(O)=O
Compound: acetaminophen glutathione conjugate
SMILES: CC(=O)Nc1ccc(O)c(SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)c1
Compound: 5-acetamido-6-formamido-3-methyluracil
SMILES: CC(=O)Nc1c(NC=O)[nH]c(=O)n(C)c1=O
Compound: methioninate
SMILES: CSCCC(N)C([O-])=O
Compound: dextrorphan O-glucosiduronic acid
SMILES: [H][C@]12CCCC[C@]11CCN(C)[C@H]2Cc2ccc(OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)cc12
Compound: methioninium
SMILES: CSCCC([NH3+])C(O)=O
Compound: N-hydroxy-4-aminobiphenyl O-glucuronide
SMILES: O[C@@H]1[C@@H](O)[C@H](ONc2ccc(cc2)-c2ccccc2)O[C@@H]([C@H]1O)C(O)=O
Compound: L-asparaginate
SMILES: N[C@@H](CC(N)=O)C([O-])=O
Compound: L-asparaginium
SMILES: NC(=O)C[C@H]([NH3+])C(O)=O
Compound: D-asparaginate
SMILES: N[C@H](CC(N)=O)C([O-])=O
Compound: D-asparaginium
SMILES: NC(=O)C[C@@H]([NH3+])C(O)=O
Compound: asparaginate
SMILES: NC(CC(N)=O)C([O-])=O
Compound: asparaginium
SMILES: NC(=O)CC([NH3+])C(O)=O
Compound: tamoxifen N-beta-D-glucosiduronic acid
SMILES: CC\C(c1ccccc1)=C(/c1ccccc1)c1ccc(OCC[N+](C)(C)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)cc1
Compound: L-glutaminate
SMILES: N[C@@H](CCC(N)=O)C([O-])=O
Compound: L-glutaminium
SMILES: NC(=O)CC[C@H]([NH3+])C(O)=O
Compound: iminodimethanethiolate
SMILES: [S-]CNC[S-]
Compound: D-glutaminate
SMILES: N[C@H](CCC(N)=O)C([O-])=O
Compound: D-glutaminium
SMILES: NC(=O)CC[C@@H]([NH3+])C(O)=O
Compound: glutaminate
SMILES: NC(CCC(N)=O)C([O-])=O
Compound: glutaminium
SMILES: NC(=O)CCC([NH3+])C(O)=O
Compound: L-argininate
SMILES: N[C@@H](CCCNC(N)=N)C([O-])=O
Compound: L-argininium(1+)
SMILES: NC(=[NH2+])NCCC[C@H]([NH3+])C([O-])=O
Compound: L-argininium(2+)
SMILES: NC(=[NH2+])NCCC[C@H]([NH3+])C(O)=O
Compound: piperonyl butoxide
SMILES: CCCCOCCOCCOCc1cc2OCOc2cc1CCC
Compound: D-argininate
SMILES: N[C@H](CCCNC(N)=N)C([O-])=O
Compound: D-argininium(1+)
SMILES: NC(=[NH2+])NCCC[C@@H]([NH3+])C([O-])=O
Compound: D-argininium(2+)
SMILES: NC(=[NH2+])NCCC[C@@H]([NH3+])C(O)=O
Compound: 4-(N-nitrosomethylamino)-1-(3-pyridyl)butan-1-one
SMILES: CN(CCCC(=O)c1cccnc1)N=O
Compound: argininate
SMILES: NC(CCCNC(N)=N)C([O-])=O
Compound: argininium(1+)
SMILES: NC(=[NH2+])NCCCC([NH3+])C([O-])=O
Compound: argininium(2+)
SMILES: NC(=[NH2+])NCCCC([NH3+])C(O)=O
Compound: N-hydroxy-4-aminobiphenyl O-sulfate
SMILES: OS(=O)(=O)ONc1ccc(cc1)-c1ccccc1
Compound: L-tryptophanate
SMILES: N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=O
Compound: L-tryptophanium
SMILES: [NH3+][C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Compound: 6-dehydrotestosterone 17-glucosiduronic acid
SMILES: [H][C@@]12CC[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@]12C
Compound: 4-hydroxynonenal glutathione conjugate
SMILES: CCCCCC1OC(O)CC1SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O
Compound: azetidin-2-one
SMILES: O=C1CCN1
Compound: L-tryptophanyl radical
SMILES: N[C@@H](Cc1c[n]c2ccccc12)C(O)=O
Compound: L-tryptophanyl radical cation
SMILES: N[C@@H](CC1=C[NH+]c2ccccc12)C(O)=O
Compound: D-tryptophanate
SMILES: N[C@H](Cc1c[nH]c2ccccc12)C([O-])=O
Compound: D-tryptophanium
SMILES: [NH3+][C@H](Cc1c[nH]c2ccccc12)C(O)=O
Compound: glycyl radical
SMILES: N[CH]C(O)=O
Compound: D-tryptophanyl radical
SMILES: N[C@H](Cc1c[n]c2ccccc12)C(O)=O
Compound: D-tryptophanyl radical cation
SMILES: N[C@H](CC1=C[NH+]c2ccccc12)C(O)=O
Compound: tryptophanate
SMILES: NC(Cc1c[nH]c2ccccc12)C([O-])=O
Compound: tryptophanium
SMILES: [NH3+]C(Cc1c[nH]c2ccccc12)C(O)=O
Compound: tryptophanyl radical cation
SMILES: NC(CC1=C[NH+]c2ccccc12)C(O)=O
Compound: tryptophanyl radical
SMILES: NC(Cc1c[n]c2ccccc12)C(O)=O
Compound: guanidinium chloride
SMILES: [Cl-].NC(N)=[NH2+]
Compound: L-cysteinyl radical
SMILES: N[C@@H](C[S])C(O)=O
Compound: D-cysteinyl radical
SMILES: N[C@H](C[S])C(O)=O
Compound: cysteinyl radical
SMILES: NC(C[S])C(O)=O
Compound: L-selenocysteinate(1-)
SMILES: N[C@@H](C[SeH])C([O-])=O
Compound: L-selenocysteinate(2-)
SMILES: N[C@@H](C[Se-])C([O-])=O
Compound: L-selenocysteinium
SMILES: [NH3+][C@@H](C[SeH])C(O)=O
Compound: D-selenocysteinate(1-)
SMILES: N[C@H](C[SeH])C([O-])=O
Compound: D-selenocysteinate(2-)
SMILES: N[C@H](C[Se-])C([O-])=O
Compound: D-selenocysteinium
SMILES: [NH3+][C@H](C[SeH])C(O)=O
Compound: selenocysteinate(1-)
SMILES: NC(C[SeH])C([O-])=O
Compound: selenocysteinate(2-)
SMILES: NC(C[Se-])C([O-])=O
Compound: selenocysteinium
SMILES: [NH3+]C(C[SeH])C(O)=O
Compound: L-tyrosinyl radical
SMILES: N[C@@H](Cc1ccc([O])cc1)C(O)=O
Compound: CMP-2-aminoethylphosphonate
SMILES: NCCP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O
Compound: L-tyrosinate(1-)
SMILES: N[C@@H](Cc1ccc(O)cc1)C([O-])=O
Compound: L-tyrosinate(2-)
SMILES: N[C@@H](Cc1ccc([O-])cc1)C([O-])=O
Compound: L-tyrosinium
SMILES: [NH3+][C@@H](Cc1ccc(O)cc1)C(O)=O
Compound: L-tyrosinyl radical cation
SMILES: N[C@@H](Cc1ccc([OH+])cc1)C(O)=O
Compound: 3-fluoro-D-tyrosine
SMILES: N[C@H](Cc1ccc(O)c(F)c1)C(O)=O
Compound: 3-fluorotyrosine
SMILES: NC(Cc1ccc(O)c(F)c1)C(O)=O
Compound: D-tyrosinate(1-)
SMILES: N[C@H](Cc1ccc(O)cc1)C([O-])=O
Compound: D-tyrosinate(2-)
SMILES: N[C@H](Cc1ccc([O-])cc1)C([O-])=O
Compound: D-tyrosinium
SMILES: [NH3+][C@H](Cc1ccc(O)cc1)C(O)=O
Compound: D-tyrosinyl radical cation
SMILES: N[C@H](Cc1ccc([OH+])cc1)C(O)=O
Compound: D-tyrosinyl radical
SMILES: N[C@H](Cc1ccc([O])cc1)C(O)=O
Compound: tyrosinyl radical
SMILES: NC(Cc1ccc([O])cc1)C(O)=O
Compound: tyrosinate(1-)
SMILES: NC(Cc1ccc(O)cc1)C([O-])=O
Compound: tyrosinate(2-)
SMILES: NC(Cc1ccc([O-])cc1)C([O-])=O
Compound: tyrosinium
SMILES: [NH3+]C(Cc1ccc(O)cc1)C(O)=O
Compound: tyrosinyl radical cation
SMILES: NC(Cc1ccc([OH+])cc1)C(O)=O
Compound: (R)-2-hydroxyglutaric acid
SMILES: O[C@H](CCC(O)=O)C(O)=O
Compound: (S)-2-hydroxyglutaric acid
SMILES: O[C@@H](CCC(O)=O)C(O)=O
Compound: 9-cis,11-trans-octadecadienoic acid
SMILES: CCCCCC\C=C\C=C/CCCCCCCC(O)=O
Compound: tyraminium
SMILES: [NH3+]CCc1ccc(O)cc1
Compound: (S)-mandelic acid
SMILES: O[C@H](C(O)=O)c1ccccc1
Compound: (S)-4-hydroxymandelic acid
SMILES: O[C@H](C(O)=O)c1ccc(O)cc1
Compound: (R)-4-hydroxymandelic acid
SMILES: O[C@@H](C(O)=O)c1ccc(O)cc1
Compound: 4-hydroxymandelate
SMILES: OC(C([O-])=O)c1ccc(O)cc1
Compound: cis-aconitic acid
SMILES: OC(=O)C\C(=C\C(O)=O)C(O)=O
Compound: trans-aconitic acid
SMILES: OC(=O)C\C(=C/C(O)=O)C(O)=O
Compound: o-orsellinic acid
SMILES: CC1=C(C(O)=O)C(O)=CC(O)=C1
Compound: (Z)-5-oxohex-2-enedioic acid
SMILES: OC(=O)\C=C/CC(=O)C(O)=O
Compound: 3-hydroxy-L-glutamic acid
SMILES: N[C@@H](C(O)CC(O)=O)C(O)=O
Compound: CMP-2-trimethylaminoethylphosphonate
SMILES: C[N+](C)(C)CCP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O
Compound: 3-hydroxy-L-glutamate(1-)
SMILES: [NH3+][C@@H](C(O)CC([O-])=O)C([O-])=O
Compound: 4-hydroxy-L-glutamic acid
SMILES: N[C@@H](CC(O)C(O)=O)C(O)=O
Compound: 4-hydroxy-L-glutamate(1-)
SMILES: [NH3+][C@@H](CC(O)C([O-])=O)C([O-])=O
Compound: N-amidino-L-aspartate(2-)
SMILES: NC(=N)N[C@@H](CC([O-])=O)C([O-])=O
Compound: N-carbamoyl-L-aspartate(2-)
SMILES: NC(=O)N[C@@H](CC([O-])=O)C([O-])=O
Compound: enol-phenylpyruvic acid
SMILES: OC(=O)C(O)=Cc1ccccc1
Compound: pyruvic acid
SMILES: CC(=O)C(O)=O
Compound: keto-3-deoxy-D-manno-octulosonic acid
SMILES: OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CC(=O)C(O)=O
Compound: p-coumaroylagmatine
SMILES: [H]C(=CC(=O)NCCCCNC(N)=N)C1=CC=C(O)C=C1
Compound: L-2-amino-4-chloropent-4-enoate
SMILES: N[C@@H](CC(Cl)=C)C([O-])=O
Compound: L-threoninate
SMILES: C[C@@H](O)[C@H](N)C([O-])=O
Compound: L-threoninium
SMILES: C[C@@H](O)[C@H]([NH3+])C(O)=O
Compound: D-allothreonine
SMILES: C[C@@H](O)[C@@H](N)C(O)=O
Compound: D-threoninate
SMILES: C[C@H](O)[C@@H](N)C([O-])=O
Compound: D-threoninium
SMILES: C[C@H](O)[C@@H]([NH3+])C(O)=O
Compound: L-serinate
SMILES: N[C@@H](CO)C([O-])=O
Compound: L-serinium
SMILES: [NH3+][C@@H](CO)C(O)=O
Compound: CPT-11 carboxylate form
SMILES: N1(C(OC2=CC3=C(C=4CN5C(=CC([C@](C(=O)[O-])(CC)O)=C(C5=O)CO)C4N=C3C=C2)CC)=O)CCC(CC1)N6CCCCC6
Compound: D-serinate
SMILES: N[C@H](CO)C([O-])=O
Compound: D-serinium
SMILES: [NH3+][C@H](CO)C(O)=O
Compound: N-acetyl-4-O-acetylneuraminic acid
SMILES: [H][C@]1(O[C@@](O)(C[C@H](OC(C)=O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: serinate
SMILES: NC(CO)C([O-])=O
Compound: serinium
SMILES: [NH3+]C(CO)C(O)=O
Compound: TEMPO
SMILES: CC1(C)CCCC(C)(C)N1[O]
Compound: N,N,N',N'-tetramethylethylenediamine
SMILES: CN(C)CCN(C)C
Compound: L-valinate
SMILES: CC(C)[C@H](N)C([O-])=O
Compound: L-valinium
SMILES: CC(C)[C@H]([NH3+])C(O)=O
Compound: D-valinate
SMILES: CC(C)[C@@H](N)C([O-])=O
Compound: D-valinium
SMILES: CC(C)[C@@H]([NH3+])C(O)=O
Compound: valinate
SMILES: CC(C)C(N)C([O-])=O
Compound: cabergoline
SMILES: [H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC
Compound: valinium
SMILES: CC(C)C([NH3+])C(O)=O
Compound: L-prolinate
SMILES: [O-]C(=O)[C@@H]1CCCN1
Compound: L-prolinium
SMILES: OC(=O)[C@@H]1CCC[NH2+]1
Compound: D-prolinate
SMILES: [O-]C(=O)[C@H]1CCCN1
Compound: D-prolinium
SMILES: OC(=O)[C@H]1CCC[NH2+]1
Compound: Cabucine
SMILES: COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccc(OC)cc45)[C@@H]3C[C@H]12
Compound: prolinate
SMILES: [O-]C(=O)C1CCCN1
Compound: prolinium
SMILES: OC(=O)C1CCC[NH2+]1
Compound: gamma-hexachlorocyclohexane
SMILES: Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl
Compound: Cadiamine
SMILES: OCC1CC(CN2CCC(O)CC12)C1CCCC(=O)N1
Compound: (2R)-O-phospho-3-sulfolactic acid
SMILES: OC(=O)[C@H](CS(O)(=O)=O)OP(O)(O)=O
Compound: 10-deacetyl-2-debenzoylbaccatin III
SMILES: [H][C@]12[C@H](O)[C@]3(O)C[C@H](O)C(C)=C([C@@H](O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C
Compound: baccatin III
SMILES: [H][C@]12[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](O)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C
Compound: gibberellin A4
SMILES: [H][C@]12CC[C@]3([H])[C@](CC1=C)(C2)[C@@H](C(O)=O)[C@]1([H])[C@@]2(C)[C@@H](O)CC[C@@]31OC2=O
Compound: gibberellin A7
SMILES: [H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)[C@@H](O)C=C[C@@]21OC3=O
Compound: twistane
SMILES: C1CC2CC3CCC2CC13
Compound: hexafluoroethane
SMILES: FC(F)(F)C(F)(F)F
Compound: gibberellin A24
SMILES: [H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@](C)(CCC[C@@]21C=O)C(O)=O
Compound: cafestol
SMILES: [C@]123[C@]([H])([C@@]4(C)[C@@](C5=C(CC4)OC=C5)(CC1)[H])CC[C@H](C2)[C@@](C3)(O)CO
Compound: hexadecane-1-sulfonate
SMILES: CCCCCCCCCCCCCCCCS([O-])(=O)=O
Compound: cetylpyridinium
SMILES: CCCCCCCCCCCCCCCC[n+]1ccccc1
Compound: cetylpyridinium chloride
SMILES: [Cl-].CCCCCCCCCCCCCCCC[n+]1ccccc1
Compound: naphthalene-1,3,6-trisulfonic acid
SMILES: OS(=O)(=O)c1ccc2c(cc(cc2c1)S(O)(=O)=O)S(O)(=O)=O
Compound: 1-naphthaleneacetic acid
SMILES: OC(=O)Cc1cccc2ccccc12
Compound: (1S,2R)-3-phenylcyclohexa-3,5-diene-1,2-diol
SMILES: O[C@H]1C=CC=C([C@H]1O)c1ccccc1
Compound: octadecane
SMILES: CCCCCCCCCCCCCCCCCC
Compound: nonadecane
SMILES: CCCCCCCCCCCCCCCCCCC
Compound: 3-O-beta-D-glucosyl-trans-caffeic acid
SMILES: C1=C(/C=C/C(O)=O)C=CC(O)=C1O[C@@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2O)O)CO
Compound: henicosane
SMILES: CCCCCCCCCCCCCCCCCCCCC
Compound: tricosane
SMILES: CCCCCCCCCCCCCCCCCCCCCCC
Compound: tetracosane
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC
Compound: pentacosane
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC
Compound: hexacosane
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC
Compound: heptacosane
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCC
Compound: octacosane
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCC
Compound: (R)-nonacosan-10-ol
SMILES: CCCCCCCCCCCCCCCCCCC[C@H](O)CCCCCCCCC
Compound: (S)-nonacosan-10-ol
SMILES: CCCCCCCCCCCCCCCCCCC[C@@H](O)CCCCCCCCC
Compound: HEPPSO
SMILES: OCCN1CCN(CC1)CC(O)CS(O)(=O)=O
Compound: sodium acetate
SMILES: [Na+].CC([O-])=O
Compound: epoxytwinol A
SMILES: C[C@H]1O[C@@H]2[C@H]3O[C@H](C)[C@@H]([C@H]1C1=C2[C@H](O)[C@H]2O[C@H]2C1=O)C1=C3[C@H](O)[C@H]2O[C@H]2C1=O
Compound: amidinoproclavaminic acid
SMILES: NC(=N)NCC[C@@H](O)[C@H](N1CCC1=O)C(O)=O
Compound: ornithinate
SMILES: NCCCC(N)C([O-])=O
Compound: beta-D-fructofuranose 1,6-bisphosphate(4-)
SMILES: O[C@H]1[C@H](O)[C@@](O)(COP([O-])([O-])=O)O[C@@H]1COP([O-])([O-])=O
Compound: alpha-D-fructofuranose 1,6-bisphosphate(4-)
SMILES: O[C@H]1[C@H](O)[C@](O)(COP([O-])([O-])=O)O[C@@H]1COP([O-])([O-])=O
Compound: D-lombricine
SMILES: N[C@H](COP(O)(=O)OCCNC(N)=N)C(O)=O
Compound: 2-aminoethanesulfonate
SMILES: NCCS([O-])(=O)=O
Compound: 3,4,6-trichlorocatechol
SMILES: Oc1c(Cl)cc(Cl)c(Cl)c1O
Compound: 2-nitrobenzene-1,3,5-triol
SMILES: Oc1cc(O)c(c(O)c1)[N+]([O-])=O
Compound: (R)-2,3,4,5-tetrahydrodipicolinic acid
SMILES: OC(=O)[C@H]1CCCC(=N1)C(O)=O
Compound: 2,3,4,5-tetrahydrodipicolinic acid
SMILES: OC(=O)C1CCCC(=N1)C(O)=O
Compound: (R)-3-phenyllactic acid
SMILES: O[C@H](Cc1ccccc1)C(O)=O
Compound: (S)-3-phenyllactate
SMILES: O[C@@H](Cc1ccccc1)C([O-])=O
Compound: phloretic acid
SMILES: OC(=O)CCc1ccc(O)cc1
Compound: N(4)-{beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc}-Asn
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H](N)C(O)=O
Compound: N(4)-{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl}-L-asparagine
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](NC(=O)C[C@H](N)C(O)=O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: N(4)-{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->6)]-N-acetyl-beta-D-glucosaminyl}-L-asparagine
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](NC(=O)C[C@H](N)C(O)=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: N(4)-{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-[beta-D-xylosyl-(1->2)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl}-L-asparagine
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H](N)C(O)=O
Compound: kekulene
SMILES: c1cc2cc3ccc4cc5ccc6cc7ccc8cc9ccc%10cc%11ccc%12cc1c1cc%12c%11cc%10c9cc8c7cc6c5cc4c3cc21
Compound: N(omega)-phosphohypotaurocyamine
SMILES: OS(=O)CCNC(=N)NP(O)(O)=O
Compound: Calactin
SMILES: C[C@@H]1C[C@@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C[C@H]3O[C@@H]2O1
Compound: (+)-Neomatatabiol
SMILES: C[C@H]1CC[C@H]2[C@@H]1[C@@H](O)OC[C@H]2C
Compound: Calafatimine
SMILES: COc1cc2CCN=C3Cc4ccc(Oc5c(OC)ccc(C[C@H]6N(C)CCc7cc(OC)c(OC)c(Oc1cc23)c67)c5OC)cc4
Compound: nocardicin F
SMILES: O\N=C(\C(=O)N[C@H]1CN([C@@H](C(O)=O)c2ccc(O)cc2)C1=O)c1ccc(O)cc1
Compound: dodecahedrane
SMILES: C12C3C4C5C1C1C6C2C2C3C3C4C4C5C1C1C6C2C3C41
Compound: cubane
SMILES: C12C3C4C1C1C2C3C41
Compound: 1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione
SMILES: Cln1c(=O)n(Cl)c(=O)n(Cl)c1=O
Compound: L-synephrine
SMILES: CNC[C@@H](O)c1ccc(O)cc1
Compound: diphosphate(1-)
SMILES: OP(O)(=O)OP(O)([O-])=O
Compound: diphosphate(3-)
SMILES: OP([O-])(=O)OP([O-])([O-])=O
Compound: Calaxin
SMILES: CC(=C)C(=O)O[C@@H]1C[C@@]2(C)OC(=CC2=O)\C(C)=C/[C@H]2OC(=O)C(=C)[C@H]12
Compound: kojibiose
SMILES: OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C=O
Compound: prostane
SMILES: [H][C@]1(CCCCCCC)CCC[C@]1([H])CCCCCCCC
Compound: 8beta-prostane
SMILES: [H][C@@]1(CCCCCCC)CCC[C@]1([H])CCCCCCCC
Compound: H4atta
SMILES: OC(=O)CN(CC(O)=O)Cc1cccc(n1)-c1cc(cc(n1)-c1cccc(CN(CC(O)=O)CC(O)=O)n1)-c1c2ccccc2cc2ccccc12
Compound: [Eu(atta)](-)
SMILES: [Eu+3].[O-]C(=O)CN(CC([O-])=O)Cc1cccc(n1)-c1cc(cc(n1)-c1cccc(CN(CC([O-])=O)CC([O-])=O)n1)-c1c2ccccc2cc2ccccc12
Compound: [Eu(ep-atta)](-)
SMILES: [Eu+3].[O-]C(=O)CN(CC([O-])=O)Cc1cccc(n1)-c1cc(cc(n1)-c1cccc(CN(CC([O-])=O)CC([O-])=O)n1)C12OOC(c3ccccc13)c1ccccc21
Compound: atta(4-)
SMILES: [O-]C(=O)CN(CC([O-])=O)Cc1cccc(n1)-c1cc(cc(n1)-c1cccc(CN(CC([O-])=O)CC([O-])=O)n1)-c1c2ccccc2cc2ccccc12
Compound: tetracarbonylchromate(4-)
SMILES: [O]#C[Cr-4](C#[O])(C#[O])C#[O]
Compound: calcein am
SMILES: O(C1=C(C=C2C3(OC(C4=C3C=CC=C4)=O)C=5C(OC2=C1)=CC(=C(C5)CN(CC(OCOC(C)=O)=O)CC(OCOC(C)=O)=O)OC(C)=O)CN(CC(OCOC(C)=O)=O)CC(OCOC(C)=O)=O)C(C)=O
Compound: tetracarbonylchromium
SMILES: [O]#C[Cr](C#[O])(C#[O])C#[O]
Compound: hexacarbonylchromium
SMILES: [O]#C[Cr](C#[O])(C#[O])(C#[O])(C#[O])C#[O]
Compound: pentacarbonylchromate(2-)
SMILES: [O]#C[Cr--](C#[O])(C#[O])(C#[O])C#[O]
Compound: 2-oxopentanoic acid
SMILES: CCCC(=O)C(O)=O
Compound: tetranitrosylchromium
SMILES: O=N[Cr](N=O)(N=O)N=O
Compound: tris(acetylacetonato)chromium
SMILES: CC1=[O][Cr+3]234([O]=C(C)[CH-]1)[O]=C(C)[CH-]C(C)=[O]2.CC([CH-]C(C)=[O]3)=[O]4
Compound: bis(acetylacetonato)chromium
SMILES: CC1=[O][Cr++]2([O]=C(C)[CH-]1)[O]=C(C)[CH-]C(C)=[O]2
Compound: tetrabromochromate(2-)
SMILES: Br[Cr--](Br)(Br)Br
Compound: chromyl dichloride
SMILES: Cl[Cr](Cl)(=O)=O
Compound: pentafluoro(oxo)chromate(1-)
SMILES: F[Cr-](F)(F)(F)(F)=O
Compound: pentafluoro(oxo)chromate(2-)
SMILES: F[Cr--](F)(F)(F)(F)=O
Compound: chromium pentafluoride
SMILES: F[Cr](F)(F)(F)F
Compound: pentafluorochromate(1-)
SMILES: F[Cr-](F)(F)(F)F
Compound: pentafluorochromate(2-)
SMILES: F[Cr--](F)(F)(F)F
Compound: chromium hexafluoride
SMILES: F[Cr](F)(F)(F)(F)F
Compound: hexafluorochromate(3-)
SMILES: F[Cr-3](F)(F)(F)(F)F
Compound: hexafluorochromate(4-)
SMILES: F[Cr-4](F)(F)(F)(F)F
Compound: hexafluorochromate(2-)
SMILES: F[Cr--](F)(F)(F)(F)F
Compound: hexafluorochromate(1-)
SMILES: F[Cr-](F)(F)(F)(F)F
Compound: diamminesilver(1+)
SMILES: [H][N]([H])([H])[Ag+][N]([H])([H])[H]
Compound: Calcimycin
SMILES: CNc1ccc2oc(C[C@@H]3OC4(CC[C@@H]3C)O[C@H](C(C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(O)=O
Compound: dimercury dichloride
SMILES: Cl[Hg][Hg]Cl
Compound: 1H-inden-1-ylidene
SMILES: [C]1C=Cc2ccccc12
Compound: 1H-inden-1-yl
SMILES: [H][C]1C=Cc2ccccc12
Compound: 2H-indene
SMILES: C1C=c2ccccc2=C1
Compound: 4H-indene
SMILES: C1C=CC=C2C=CC=C12
Compound: 5H-indene
SMILES: C1C=CC2=CC=CC2=C1
Compound: s-indacene
SMILES: C1=Cc2cc3=CC=Cc3cc2=C1
Compound: benzene-1,3,5-tricarboxylate(3-)
SMILES: [O-]C(=O)c1cc(cc(c1)C([O-])=O)C([O-])=O
Compound: calcitonin
SMILES: CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(N)=O
Compound: benzene-1,3,5-tricarboxylate(2-)
SMILES: OC(=O)c1cc(cc(c1)C([O-])=O)C([O-])=O
Compound: benzene-1,3,5-tricarboxylate(1-)
SMILES: OC(=O)c1cc(cc(c1)C([O-])=O)C(O)=O
Compound: as-indacene
SMILES: C1=Cc2c3C=CC=c3ccc2=C1
Compound: inositol hexanicotinate
SMILES: O=C(OC1C(OC(=O)c2cccnc2)C(OC(=O)c2cccnc2)C(OC(=O)c2cccnc2)C(OC(=O)c2cccnc2)C1OC(=O)c1cccnc1)c1cccnc1
Compound: 1H-indol-2-amine
SMILES: Nc1cc2ccccc2[nH]1
Compound: 1H-indol-5-amine
SMILES: Nc1ccc2[nH]ccc2c1
Compound: 1H-indol-7-amine
SMILES: Nc1cccc2cc[nH]c12
Compound: indole-3-butyric acid
SMILES: OC(=O)CCCc1c[nH]c2ccccc12
Compound: pentalene
SMILES: C1=CC2=CC=CC2=C1
Compound: D-mannonic acid
SMILES: OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O
Compound: heptalene
SMILES: C1=CC=C2C=CC=CC=C2C=C1
Compound: dichloroarcyriaflavin A
SMILES: Clc1cccc2c1[nH]c1c3[nH]c4c(Cl)cccc4c3c3C(=O)NC(=O)c3c21
Compound: biphenylene
SMILES: c1ccc-2c(c1)-c1ccccc-21
Compound: triphenylene
SMILES: c1ccc2c(c1)c1ccccc1c1ccccc21
Compound: acenaphthylene
SMILES: c1cc2C=Cc3cccc(c1)c23
Compound: phenalene
SMILES: C1C=Cc2cccc3cccc1c23
Compound: fluoranthene
SMILES: c1ccc-2c(c1)-c1cccc3cccc-2c13
Compound: octalene
SMILES: c1cccc2ccccccc2cc1
Compound: acephenanthrylene
SMILES: c1ccc2c(c1)cc1C=Cc3cccc2c13
Compound: aceanthrylene
SMILES: c1ccc2c3C=Cc4cccc(cc2c1)c34
Compound: pleiadene
SMILES: c1ccc2cc3cccc4cccc(cc2c1)c34
Compound: calcium gluconate
SMILES: [Ca++].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O
Compound: picene
SMILES: c1ccc2c(c1)ccc1c2ccc2c3ccccc3ccc12
Compound: ovalene
SMILES: c1cc2ccc3cc4ccc5ccc6ccc7cc8ccc1c1c2c3c2c4c5c6c7c2c81
Compound: (S)-3-aminoisobutyric acid
SMILES: [C@@H](C)(C(=O)O)CN
Compound: rubicene
SMILES: c1ccc2c(c1)c1cccc3c4c5ccccc5c5cccc(c2c13)c45
Compound: 2-nitrotoluene
SMILES: Cc1ccccc1[N+]([O-])=O
Compound: (hydridonitrato)hydroxidocarbon(.)
SMILES: O[C]=N
Compound: calcium acetate
SMILES: [Ca++].CC([O-])=O.CC([O-])=O
Compound: hydridoarsenic(2.) (triplet)
SMILES: [As][H]
Compound: tetraethylarsonium
SMILES: CC[As+](CC)(CC)CC
Compound: trans-diarsene
SMILES: [H]\[As]=[As]\[H]
Compound: cis-diarsene
SMILES: [H]\[As]=[As]/[H]
Compound: calcium carbonate
SMILES: [Ca+2].C(=O)([O-])[O-]
Compound: diarsane
SMILES: [H][As]([H])[As]([H])[H]
Compound: apholate
SMILES: C1CN1P1(=NP(=NP(=N1)(N1CC1)N1CC1)(N1CC1)N1CC1)N1CC1
Compound: lead diacetate trihydrate
SMILES: [H]O[H].[H]O[H].[H]O[H].CC1=[O][Pb]2(O1)OC(C)=[O]2
Compound: tetrathionate(1-)
SMILES: OS(=O)(=O)SSS([O-])(=O)=O
Compound: boric acid
SMILES: [H]OB(O[H])O[H]
Compound: calcium dichloride
SMILES: [Cl-].[Cl-].[Ca++]
Compound: cyclotetraborane
SMILES: [H]B1B([H])B([H])B1[H]
Compound: oxidophosphorus(1+)
SMILES: [O+]#P
Compound: sulfadiazinate
SMILES: Nc1ccc(cc1)S(=O)(=O)[N-]c1ncccn1
Compound: C60 fullerene
SMILES: c12c3c4c5c1c1c6c7c2c2c8c3c3c9c4c4c%10c5c5c1c1c6c6c%11c7c2c2c7c8c3c3c8c9c4c4c9c%10c5c5c1c1c6c6c%11c2c2c7c3c3c8c4c4c9c5c1c1c6c2c3c41
Compound: di-mu-bromidobis(dibromidoaluminium)
SMILES: Br[Al]1(Br)[Br][Al](Br)(Br)[Br]1
Compound: aluminium hydroxide
SMILES: [H]O[Al](O[H])O[H]
Compound: 1H-arsole
SMILES: [AsH]1C=CC=C1
Compound: 1H-phosphole
SMILES: c1cc[pH]c1
Compound: imidazolidine
SMILES: C1CNCN1
Compound: calcium glucoheptonate
SMILES: [Ca++].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C([O-])=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C([O-])=O
Compound: pyrazolium
SMILES: c1c[nH][nH+]c1
Compound: dichromate(2-)
SMILES: [O-][Cr](=O)(=O)O[Cr]([O-])(=O)=O
Compound: hydrogen dichromate
SMILES: [H]O[Cr](=O)(=O)O[Cr]([O-])(=O)=O
Compound: chromic acid
SMILES: [H]O[Cr](=O)(=O)O[H]
Compound: hydrogenchromate
SMILES: [H]O[Cr]([O-])(=O)=O
Compound: vanadyl sulfate
SMILES: O=[V++].[O-]S([O-])(=O)=O
Compound: pentaphene
SMILES: c1ccc2cc3c(ccc4cc5ccccc5cc34)cc2c1
Compound: pentacene
SMILES: c1ccc2cc3cc4cc5ccccc5cc4cc3cc2c1
Compound: tetraphenylene
SMILES: c1ccc-2c(c1)-c1ccccc1-c1ccccc1-c1ccccc-21
Compound: hexahelicene
SMILES: c1ccc2c(c1)ccc1ccc3ccc4ccc5ccccc5c4c3c21
Compound: hexaphene
SMILES: c1ccc2cc3cc4c(ccc5cc6ccccc6cc45)cc3cc2c1
Compound: hexacene
SMILES: c1ccc2cc3cc4cc5cc6ccccc6cc5cc4cc3cc2c1
Compound: heptahelicene
SMILES: c1ccc2c(c1)ccc1ccc3ccc4ccc5ccc6ccccc6c5c4c3c21
Compound: trinaphthylene
SMILES: c1ccc2cc3c(cc2c1)c1cc2ccccc2cc1c1cc2ccccc2cc31
Compound: heptaphene
SMILES: c1ccc2cc3cc4c(ccc5cc6cc7ccccc7cc6cc45)cc3cc2c1
Compound: heptacene
SMILES: c1ccc2cc3cc4cc5cc6cc7ccccc7cc6cc5cc4cc3cc2c1
Compound: hexaphenylene
SMILES: c1ccc-2c(c1)-c1ccccc1-c1ccccc1-c1ccccc1-c1ccccc1-c1ccccc-21
Compound: octahelicene
SMILES: c1ccc2c(c1)ccc1ccc3ccc4ccc5ccc6ccc7ccccc7c6c5c4c3c21
Compound: pyranthrene
SMILES: c1ccc2c(c1)cc1ccc3cc4c5ccccc5cc5ccc6cc2c1c3c6c45
Compound: octaphene
SMILES: c1ccc2cc3cc4cc5c(ccc6cc7cc8ccccc8cc7cc56)cc4cc3cc2c1
Compound: cis-obtusilate
SMILES: CCCCC\C=C/CCC([O-])=O
Compound: dec-9-enoate
SMILES: [O-]C(=O)CCCCCCCC=C
Compound: octacene
SMILES: c1ccc2cc3cc4cc5cc6cc7cc8ccccc8cc7cc6cc5cc4cc3cc2c1
Compound: nonahelicene
SMILES: c1ccc2c(c1)ccc1ccc3ccc4ccc5ccc6ccc7ccc8ccccc8c7c6c5c4c3c21
Compound: nonaphene
SMILES: c1ccc2cc3cc4cc5c(ccc6cc7cc8cc9ccccc9cc8cc7cc56)cc4cc3cc2c1
Compound: atomoxetine hydrochloride
SMILES: Cl.CNCC[C@@H](Oc1ccccc1C)c1ccccc1
Compound: nonacene
SMILES: c1ccc2cc3cc4cc5cc6cc7cc8cc9ccccc9cc8cc7cc6cc5cc4cc3cc2c1
Compound: tetranaphthylene
SMILES: c1ccc2cc-3c(cc2c1)-c1cc2ccccc2cc1-c1cc2ccccc2cc1-c1cc2ccccc2cc-31
Compound: octaphenylene
SMILES: c1ccc-2c(c1)-c1ccccc1-c1ccccc1-c1ccccc1-c1ccccc1-c1ccccc1-c1ccccc1-c1ccccc-21
Compound: benzimidazolide
SMILES: c1ccc2[n-]cnc2c1
Compound: tetrafluoromagnesate(2-)
SMILES: F[Mg--](F)(F)F
Compound: octogen
SMILES: [O-][N+](=O)N1CN(CN(CN(C1)[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O
Compound: 1H-isoindole
SMILES: C1N=Cc2ccccc12
Compound: 2H-isoindole
SMILES: c1ccc2c[nH]cc2c1
Compound: Calebassone
SMILES: C\C=C1\C[N@+]2(C)CC[C@]34[C@@H]2C[C@@H]1[C@@H]1[C@@H]2[C@@H]([C@H]5[C@H]6C[C@H]7[C@@]8(CC[N@@+]7(C)C\C6=C\C)c6ccccc6N2[C@@]58O)N(c2ccccc32)[C@]41O
Compound: oxomalononitrile
SMILES: O=C(C#N)C#N
Compound: iminomalononitrile
SMILES: [H]N=C(C#N)C#N
Compound: hydrazonomalononitrile
SMILES: NN=C(C#N)C#N
Compound: calicheamicin gamma1(I)
SMILES: [H][C@]1(O[C@@H]2O[C@@H](C)[C@@H](NO[C@H]3C[C@H](O)[C@H](SC(=O)c4c(C)c(I)c(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]5O)c(OC)c4OC)[C@@H](C)O3)[C@H](O)[C@H]2O[C@H]2C[C@H](OC)[C@H](CO2)NCC)C#C\C=C/C#C[C@]2(O)CC(=O)C(NC(=O)OC)=C1/C2=C\CSSSC
Compound: 3-oxopropanoate
SMILES: [H]C(=O)CC([O-])=O
Compound: potassium cyanide
SMILES: [C-]#N.[K+]
Compound: sodium cyanide
SMILES: [C-]#N.[Na+]
Compound: 1H-tetrazole
SMILES: c1nnn[nH]1
Compound: 2H-tetrazole
SMILES: c1nn[nH]n1
Compound: C70 fullerene
SMILES: c12c3c4c5c1c1c6c7c2c2c8c3c3c9c4c4c%10c5c5c1c1c6c6c%11c7c2c2c7c8c3c3c8c9c4c4c9c%10c5c5c1c1c6c6c%10c%11c2c2c%11c7c3c3c%11c7c(c%102)c2c6c1c1c5c9c5c6c4c8c3c6c7c2c15
Compound: (3R)-3-hydroxy-L-aspartate(2-)
SMILES: N[C@@H]([C@@H](O)C([O-])=O)C([O-])=O
Compound: (R)-10-hydroxyoctadecanoic acid
SMILES: C(CCCCCCCC[C@@H](CCCCCCCC)O)(O)=O
Compound: D-gluconic acid
SMILES: OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O
Compound: propynoic acid
SMILES: OC(=O)C#C
Compound: 2-thiobarbituric acid
SMILES: O=C1CC(=O)NC(=S)N1
Compound: (Z)-24-ethylidenelophenol
SMILES: C1[C@@]([C@@]2([C@@](C1)(C3=CC[C@@]4([H])[C@H](C)[C@@H](O)CC[C@]4(C)[C@]3(CC2)[H])[H])C)([C@H](C)CC/C(=C/C)/C(C)C)[H]
Compound: ethylmercury(1+)
SMILES: CC[Hg+]
Compound: p-chloromercuribenzenesulfonic acid
SMILES: OS(=O)(=O)c1ccc([Hg]Cl)cc1
Compound: p-chloromercuribenzenesulfonate
SMILES: [O-]S(=O)(=O)c1ccc([Hg]Cl)cc1
Compound: Callicarpone
SMILES: CC(C)(O)[C@]12CC3=C(C(=O)[C@H]1O2)[C@@]1(C)CCCC(C)(C)[C@@H]1CC3=O
Compound: dimercury diacetate
SMILES: CC(=O)O[Hg][Hg]OC(C)=O
Compound: mercury diacetate
SMILES: CC(=O)O[Hg]OC(C)=O
Compound: ethylmercurithiosalicylic acid
SMILES: CC[Hg]Sc1ccccc1C(O)=O
Compound: ethylmercurithiosalicylate
SMILES: CC[Hg]Sc1ccccc1C([O-])=O
Compound: bisphenol A
SMILES: CC(C)(C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
Compound: 3,3',5,5'-tetrabromobisphenol A
SMILES: CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1
Compound: 3,3',5-tribromobisphenol A
SMILES: CC(C)(c1ccc(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1
Compound: 3,3'-dibromobisphenol A
SMILES: CC(C)(c1ccc(O)c(Br)c1)c1ccc(O)c(Br)c1
Compound: Callichiline
SMILES: COC(=O)C1=C2Nc3ccccc3[C@@]22CCN3C[C@]4(C[C@@H]5C[C@]67CCO[C@H]6CCN6CC[C@]44c8cccc(OC)c8N[C@]54[C@H]76)[C@@H]4OCC[C@]4(C1)[C@@H]23
Compound: 3-monobromobisphenol A
SMILES: CC(C)(c1ccc(O)cc1)c1ccc(O)c(Br)c1
Compound: corrin
SMILES: C1C\C2=C\C3=N\C(CC3)=C/C3=N/C(CC3)=C\C3=NC(CC3)C1N2
Compound: corrole
SMILES: c1cc2nc1cc1ccc(cc3ccc(cc4ccc2[nH]4)[nH]3)[nH]1
Compound: chromane
SMILES: C1COc2ccccc2C1
Compound: isochromane
SMILES: C1Cc2ccccc2CO1
Compound: (Z)-cinnamyl alcohol
SMILES: OC\C=C/c1ccccc1
Compound: (E)-cinnamyl alcohol
SMILES: OC\C=C\c1ccccc1
Compound: TOAC
SMILES: CC1(C)CC(N)(CC(C)(C)N1[O])C(O)=O
Compound: Calligonine
SMILES: C[C@H]1NCCc2c1[nH]c1ccccc21
Compound: vitamin D4
SMILES: [H][C@@]1(CC[C@]2([H])[C@]1(C)CCC\C2=C/C=C1/C[C@@H](O)CCC1=C)[C@H](C)CC[C@H](C)C(C)C
Compound: 3-acetoxymercuri-4-aminobenzenesulfonamide
SMILES: CC(=O)O[Hg]c1cc(ccc1N)S(N)(=O)=O
Compound: calophyllin B
SMILES: CC(C)=CCc1ccc2c(oc3cccc(O)c3c2=O)c1O
Compound: alpha-tocotrienol
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1
Compound: beta-tocotrienol
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@]1(C)CCc2c(C)c(O)cc(C)c2O1
Compound: delta-tocotrienol
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@]1(C)CCc2cc(O)cc(C)c2O1
Compound: gamma-tocotrienol
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@]1(C)CCc2cc(O)c(C)c(C)c2O1
Compound: didesmethyl tocotrienol
SMILES: [H][C@@]1(CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)CCc2cc(O)ccc2O1
Compound: vitamin D5
SMILES: [H][C@@]1(CC[C@]2([H])[C@]1(C)CCC\C2=C/C=C1/C[C@@H](O)CCC1=C)[C@H](C)CC[C@@H](CC)C(C)C
Compound: Calophyllolide
SMILES: COc1c2C=CC(C)(C)Oc2c2c(cc(=O)oc2c1C(=O)C(\C)=C\C)\c1ccccc1
Compound: thiamine(1+) chloride
SMILES: [Cl-].Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1
Compound: Calotropin
SMILES: C[C@@H]1C[C@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C[C@H]3O[C@@H]2O1
Compound: Calpeptin
SMILES: CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C=O
Compound: Calpurnine
SMILES: O=C(O[C@H]1CCN2C[C@H]3C[C@@H](CN4[C@@H]3CCCC4=O)[C@@H]2C1)c1ccc[nH]1
Compound: (+)-calycanthidine
SMILES: [H][C@]12Nc3ccccc3[C@]1(CCN2C)[C@]12CCN(C)[C@@]1([H])N(C)c1ccccc21
Compound: calycanthine
SMILES: CN1CC[C@@]23[C@@H]4Nc5ccccc5[C@]2(CCN4C)[C@@H]1Nc1ccccc31
Compound: Calystegin A3
SMILES: O[C@@H]1CC2CCC(O)(N2)[C@@H]1O
Compound: Calystegin B2
SMILES: O[C@H]1C2CCC(O)(N2)[C@H](O)[C@@H]1O
Compound: Camellidin I
SMILES: CC(=O)O[C@@]12CC(C)(C)CC[C@@H]1C(=O)C[C@]1(C)C2=CC[C@@H]2[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)C(O)=O)C(C)(C)[C@@H]3CC[C@@]12C
Compound: L-serine zwitterion
SMILES: [NH3+][C@@H](CO)C([O-])=O
Compound: Camellidin II
SMILES: CC1(C)CC[C@@H]2C(=O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@]2(O)C1
Compound: Cammaconine
SMILES: CCN1C[C@]2(CO)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@H](C[C@H]23)C14
Compound: 3-hydroxypropionic acid
SMILES: OCCC(O)=O
Compound: methylarsonate(1-)
SMILES: C[As](O)([O-])=O
Compound: Camoensine
SMILES: O=c1cccc2[C@@H]3C[C@@H](Cn12)[C@H]1CCCN1C3
Compound: arsonite(1-)
SMILES: [H][As](O)[O-]
Compound: barban
SMILES: ClCC#CCOC(=O)Nc1cccc(Cl)c1
Compound: 3-iodophenol
SMILES: Oc1cccc(I)c1
Compound: Canaliculatol
SMILES: Oc1ccc(cc1)[C@@H]1Oc2cc(O)cc3[C@H]4[C@H]([C@H](c5ccc(O)cc5)c5c(O)cc(O)cc5[C@@H]1c23)c1cc(O)cc(O)c1[C@H]4c1ccc(O)cc1
Compound: (R)-S-adenosyl-L-methionine
SMILES: C[S@+](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Compound: (S)-S-adenosyl-L-methionine
SMILES: C[S@@+](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Compound: orthoperiodate(1-)
SMILES: OI(O)(O)(O)([O-])=O
Compound: orthoperiodate(2-)
SMILES: OI(O)(O)([O-])([O-])=O
Compound: orthoperiodate(3-)
SMILES: OI(O)([O-])([O-])([O-])=O
Compound: orthoperiodate(4-)
SMILES: OI([O-])([O-])([O-])([O-])=O
Compound: Cancentrine
SMILES: COc1ccc2C[C@H]3[C@H]4C[C@]5([C@H]6Oc1c2[C@@]46CCN3C)N1CCc2ccc(OC)c3Oc4c(O)c(OC)ccc4C(C5=O)=C1c23
Compound: phosphonate(1-)
SMILES: [H]P([O-])(O[H])=O
Compound: diphosphonate(1-)
SMILES: [H]P(O)(=O)OP([H])([O-])=O
Compound: candesartan
SMILES: CCOc1nc2cccc(C(O)=O)c2n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1
Compound: diphosphorus(.1+)
SMILES: P#[P+]
Compound: diphosphide(2-)
SMILES: [P-]=[P-]
Compound: Candesartan cilexetil
SMILES: CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1
Compound: diphosphide(.1-)
SMILES: [P]=[P-]
Compound: diphosphooctadecatungstate(6-)
SMILES: [O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O.O=[W]123O[W]45(=O)O[W]6(=O)(O1)O[W]17(=O)O[W]8(=O)(O2)O[W]29(=O)O[W]%10(=O)(O3)O[W]3(=O)(O4)O[W]4(=O)(O5)O[W]5(=O)(O6)O[W]6(=O)(O1)O[W]1%11(=O)O[W](=O)(O8)(O7)O[W](=O)(O2)(O[W]2(=O)(O9)O[W](=O)(O%10)(O3)O[W](=O)(O4)(O5)O[W](=O)(O2)(O6)O1)O%11
Compound: trithionate(1-)
SMILES: [H]OS(=O)(=O)SS([O-])(=O)=O
Compound: dithionate(1-)
SMILES: [H]OS(=O)(=O)S([O-])(=O)=O
Compound: dithionite(1-)
SMILES: OS(=O)S([O-])=O
Compound: candicidin D
SMILES: CC(CC(C)C1OC(=O)CC(=O)CCCC(=O)CC(O)CC(O)CC(O)CC(=O)CC(O)C(C(O)CC(OC2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\C1C)C(O)=O)C(O)CC(=O)c1ccc(N)cc1
Compound: hydrogenselenate
SMILES: [H]O[Se]([O-])(=O)=O
Compound: candicine
SMILES: C[N+](C)(C)CCc1ccc(O)cc1
Compound: glyceric acid
SMILES: OCC(O)C(O)=O
Compound: L-arabinonic acid
SMILES: OC[C@H](O)[C@H](O)[C@@H](O)C(O)=O
Compound: Candletoxin A
SMILES: CCC(C)C(=O)OC[C@]1(C)[C@H]2[C@@H]3C=C(COC(C)=O)C[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]3(O)[C@H](C)C[C@@]12OC(=O)Cc1ccccc1
Compound: hydrogentellurite
SMILES: [H]O[Te]([O-])=O
Compound: hydroxidodioxidoperoxidosulfate(1-)
SMILES: [H]OS(=O)(=O)O[O-]
Compound: (dioxidanido)trioxidosulfate(1-)
SMILES: [H]OOS([O-])(=O)=O
Compound: candoxatril
SMILES: COCCOC[C@H](CC1(CCCC1)C(=O)N[C@H]1CC[C@H](CC1)C(O)=O)C(=O)Oc1ccc2CCCc2c1
Compound: N,N'-(9-{[4-(dimethylamino)phenyl]amino}acridine-3,6-diyl)bis(3-pyrrolidin-1-ylpropanamide)
SMILES: CN(C)c1ccc(Nc2c3ccc(NC(=O)CCN4CCCC4)cc3nc3cc(NC(=O)CCN4CCCC4)ccc23)cc1
Compound: dihydroxidosulfur
SMILES: [H]OSO[H]
Compound: hydroxidooxidosulfate(1-)
SMILES: [H]OS[O-]
Compound: hydroxidodioxidosulfidosulfate(1-)
SMILES: [H]OS([S-])(=O)=O
Compound: candoxatrilat
SMILES: COCCOC[C@H](CC1(CCCC1)C(=O)N[C@H]1CC[C@H](CC1)C(O)=O)C(O)=O
Compound: trioxidosulfanidosulfate(1-)
SMILES: [H]SS([O-])(=O)=O
Compound: sulfonate
SMILES: [H]S([O-])(=O)=O
Compound: Canellal
SMILES: C[C@H]1CC[C@@]2(C)[C@@H](CC=C(C=O)[C@]2(O)C=O)C1=C
Compound: Canin
SMILES: C[C@@]12O[C@@H]1[C@@H]1O[C@]11[C@H]2[C@H]2OC(=O)C(=C)[C@@H]2CC[C@@]1(C)O
Compound: 2,3-dihydroxybenzenesulfonate
SMILES: Oc1cccc(c1O)S([O-])(=O)=O
Compound: noradrenaline
SMILES: NCC(O)c1ccc(O)c(O)c1
Compound: Cannabichromene
SMILES: CCCCCc1cc(O)c2C=CC(C)(CCC=C(C)C)Oc2c1
Compound: (S)-noradrenaline
SMILES: NC[C@@H](O)c1ccc(O)c(O)c1
Compound: 4-methylthio-2-oxobutanoic acid
SMILES: CSCCC(=O)C(O)=O
Compound: cannabidiolic acid
SMILES: [H][C@]1(C=C(C)CC[C@H]1C(C)=C)c1c(O)cc(CCCCC)c(C(O)=O)c1O
Compound: diborane(6)
SMILES: [H][B]1([H])[H][B]([H])([H])[H]1
Compound: pentaborane(9)
SMILES: [H][B]123[B]456([H])[H][B]141([H])[H][B]211([H])[H][B]351([H])[H]6
Compound: tetraborane(10)
SMILES: [H][B]123([H])[H][B]114([H])[H][B]11([H])([H])[H][B]241([H])[H]3
Compound: hexahydro-closo-hexaborate(2-)
SMILES: [H][B]123[B]45([H])[B]67([H])[B]1([H])([B-]246[H])[B-]357[H]
Compound: dodecahydro-closo-dodecaborate(2-)
SMILES: [H][B]1234[B]567([H])[B]118([H])[B]229([H])[B]33%10([H])[B]454([H])[B]656([H])[B]711([H])[B]557([H])[B]23([H])([B-]8915[H])[B-]%10467[H]
Compound: Cannabinol
SMILES: CCCCCc1cc(O)c-2c(OC(C)(C)c3ccc(C)cc-23)c1
Compound: triborylborane
SMILES: [H]B([H])B(B([H])[H])B([H])[H]
Compound: phenosafranine
SMILES: [Cl-].Nc1ccc2nc3ccc(N)cc3[n+](-c3ccccc3)c2c1
Compound: dihydridoboron(1+)
SMILES: [H][B+][H]
Compound: dihydridoborate(1-)
SMILES: [H][B-][H]
Compound: dihydridoboron(.)
SMILES: [H][B][H]
Compound: Cannabisativine
SMILES: CCCCC[C@@H](O)[C@@H](O)[C@@H]1C=CC[C@H]2CC(=O)NCCCCNCCCN12
Compound: dodecaboron
SMILES: [B]1234[B]567[B]118[B]229[B]33%10[B]454[B]656[B]711[B]822[B]933[B]%1045[B]6123
Compound: 2,2-bis(4-hydroxyphenyl)propan-1-ol
SMILES: CC(CO)(c1ccc(O)cc1)c1ccc(O)cc1
Compound: canthaxanthin
SMILES: CC(\C=C\C=C(C)\C=C\C1=C(C)C(=O)CCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)CCC1(C)C
Compound: dialuminium(1+)
SMILES: [Al]=[Al+]
Compound: canthin-6-one
SMILES: O=c1ccc2nccc3c4ccccc4n1c23
Compound: tetrahedro-tetraaluminium
SMILES: [Al]12[Al]3[Al]1[Al]23
Compound: Canthiumine
SMILES: CN(C)[C@@H](Cc1ccccc1)C(=O)N[C@H]1[C@H](Oc2ccc(cc2)\C=C/NC(=O)[C@@H]2CCCN2C1=O)c1ccccc1
Compound: Cantleyine
SMILES: COC(=O)c1cncc2[C@@H](C)[C@@H](O)Cc12
Compound: cyclobuta-1,3-diene
SMILES: C1=CC=C1
Compound: Capaurine
SMILES: COc1ccc2C[C@@H]3N(CCc4cc(OC)c(OC)c(O)c34)Cc2c1OC
Compound: 1,2-didehydrobenzene
SMILES: C1=CC#CC=C1
Compound: capensinidin
SMILES: COc1cc(cc(OC)c1O)-c1[o+]c2cc(O)cc(OC)c2cc1O
Compound: 7-hydroxycoumarin O(7)-glucosiduronic acid
SMILES: O[C@H]1[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O)Oc1ccc2ccc(=O)oc2c1
Compound: capillarisin
SMILES: COc1c(O)cc2oc(Oc3ccc(O)cc3)cc(=O)c2c1O
Compound: dihelium(1+)
SMILES: [He][He+]
Compound: dihelium(2+)
SMILES: [He+][He+]
Compound: hydridohelium(1+)
SMILES: [He+][H]
Compound: capillin
SMILES: CC#CC#CC(=O)c1ccccc1
Compound: hydridohelium(2+)
SMILES: [He++][H]
Compound: tetra-mu3-sulfido-tetrairon(2+)
SMILES: [S]12[Fe]3[S]4[Fe]1[S]1[Fe+]2[S]3[Fe+]41
Compound: tetra-mu3-sulfido-tetrairon(1+)
SMILES: [S]12[Fe]3[S]4[Fe]1[S]1[Fe]2[S]3[Fe+]41
Compound: tetra-mu3-sulfido-tetrairon(3+)
SMILES: [S]12[Fe]3[S]4[Fe+]1[S]1[Fe+]2[S]3[Fe+]41
Compound: tetra-mu3-sulfido-tetrairon(0)
SMILES: [S]12[Fe]3[S]4[Fe]1[S]1[Fe]2[S]3[Fe]41
Compound: abarelix
SMILES: CC(C)C[C@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
Compound: mu4-sulfido-quadro-tetracopper
SMILES: [Cu]12[Cu]3[Cu]4[Cu]1S234
Compound: di-mu-sulfido-diiron(2+)
SMILES: S1[Fe+]S[Fe+]1
Compound: di-mu-sulfido-diiron(1+)
SMILES: S1[Fe]S[Fe+]1
Compound: di-mu-sulfido-diiron(0)
SMILES: S1[Fe]S[Fe]1
Compound: capsaicin
SMILES: COc1cc(CNC(=O)CCCC\C=C\C(C)C)ccc1O
Compound: tri-mu-sulfido-mu3-sulfido-triferrate(2-)
SMILES: S1[Fe]2[S-][Fe]3[S-][Fe]1[S]23
Compound: capsanthin
SMILES: CC(\C=C\C=C(C)\C=C\C(=O)[C@]1(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: tri-mu-sulfido-mu3-sulfido-triiron(1+)
SMILES: S1[Fe]2S[Fe+]3S[Fe]1[S]23
Compound: Capsicoside A
SMILES: C[C@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H]6O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: capsorubin
SMILES: CC(\C=C\C=C(C)\C=C\C(=O)[C@]1(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=O)[C@]1(C)C[C@@H](O)CC1(C)C
Compound: beryllium dihydride
SMILES: [H][Be][H]
Compound: tetrahydridoberyllate(2-)
SMILES: [H][Be--]([H])([H])[H]
Compound: captopril
SMILES: C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
Compound: 2-amino-2-deoxy-D-gluconate
SMILES: N[C@H]([C@@H](O)[C@H](O)[C@H](O)CO)C([O-])=O
Compound: deuterium hydrogen oxide
SMILES: [H]O[2H]
Compound: (-)-car-3-ene
SMILES: [H][C@]12CC=C(C)C[C@@]1([H])C2(C)C
Compound: ((18)O)water
SMILES: [H][18O][H]
Compound: L-guluronate
SMILES: [H]C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O
Compound: Caracurine V
SMILES: C=1C=CC=2N3[C@]4([C@]5([C@@]6([H])C[C@@]7(N(CC[C@]47C2C1)CC6=CCO[C@]5(N8[C@@]9([C@]%10(C=%11C=CC=CC%118)[C@@]%12(C[C@@]%13([C@]9([C@]3(OCC=C%13CN%12CC%10)[H])[H])[H])[H])[H])[H])[H])[H])[H]
Compound: 1-methoxycyclohexa-1,3-dien-5-yne
SMILES: COC1=CC=CC#C1
Compound: caranine
SMILES: [H][C@]12[C@H](O)CC=C3CCN(Cc4cc5OCOc5cc14)[C@@]23[H]
Compound: 2-methoxycyclohexa-1,3-dien-5-yne
SMILES: COC1=CC#CC=C1
Compound: anthrone
SMILES: O=C1c2ccccc2Cc2ccccc12