MonarchInit/C3PO huggingface dataset:
Compound: zinc phthalocyanine
SMILES: c1ccc2c(c1)C1=Nc3n4c(N=C5c6ccccc6C6=[N]5[Zn]44[N]1=C2N=c1n4c(=N6)c2ccccc12)c1ccccc31
Compound: Fluperlapine
SMILES: CN1CCN(CC1)C1=Nc2cc(F)ccc2Cc2ccccc12
Compound: zinc tetramesitylporphyrin
SMILES: Cc1cc(C)c(c(C)c1)C1=C2C=CC3=[N]2[Zn]24n5c1ccc5C(c1c(C)cc(C)cc1C)=C1C=CC(C(c5c(C)cc(C)cc5C)=c5ccc(=C3c3c(C)cc(C)cc3C)n25)=[N]41
Compound: zinc tetraphenylporphyrin
SMILES: c1ccc(cc1)C1=C2C=CC3=[N]2[Zn]24n5c1ccc5C(c1ccccc1)=C1C=CC(C(c5ccccc5)=c5ccc(=C3c3ccccc3)n25)=[N]41
Compound: YoYo-3
SMILES: [I-].[I-].[I-].[I-].[H]C(=CC([H])=C1Oc2ccccc2N1C)c1cc[n+](CCC(CCCC(CC[n+]2ccc(C([H])=CC([H])=C3Oc4ccccc4N3C)c3ccccc23)=[N+](C)C)=[N+](C)C)c2ccccc12
Compound: 2-methylalanyl-D-tryptophan
SMILES: CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(O)=O
Compound: YoYo-1
SMILES: [I-].[I-].[I-].[I-].[H]C(=C1Oc2ccccc2N1C)c1cc[n+](CCC[N+](C)(C)CCC[N+](C)(C)CCC[n+]2ccc(C([H])=C3Oc4ccccc4N3C)c3ccccc23)c2ccccc12
Compound: Yo-Pro-1
SMILES: [I-].[I-].[H]C(=C1Oc2ccccc2N1C)c1cc[n+](CCC[N+](C)(C)C)c2ccccc12
Compound: epicocconone
SMILES: C\C=C\C=C\C=C\C(=O)\C=C(O)\C1=C2C=C3C[C@@H](CO)OC=C3C(=O)[C@@]2(C)OC1=O
Compound: magnesium octaethylporphyrin
SMILES: C1=C2C(=C(C=3N2[Mg]N4C(C=C5N=C(C3)C(=C5CC)CC)=C(C(=C4C=C6N=C1C(=C6CC)CC)CC)CC)CC)CC
Compound: magnesium tetraphenylporphyrin
SMILES: C1=2N3C(C(=C4N=C(C(=C5N(C(=C(C6=NC(=C1C7=CC=CC=C7)C=C6)C8=CC=CC=C8)C=C5)[Mg]3)C=9C=CC=CC9)C=C4)C=%10C=CC=CC%10)=CC2
Compound: magnesium phthalocyanine
SMILES: c1ccc2c(c1)C1=Nc3n4c(N=C5c6ccccc6C6=[N]5[Mg]44[N]1=C2N=c1n4c(=N6)c2ccccc12)c1ccccc31
Compound: fluphenazine
SMILES: OCCN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1
Compound: bimatoprost
SMILES: CCNC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCc1ccccc1
Compound: DAPI
SMILES: NC(=N)c1ccc(cc1)-c1cc2ccc(cc2[nH]1)C(N)=N
Compound: 2'-(4-ethoxyphenyl)-5-(4-methylpiperazin-1-yl)-2,5'-bibenzimidazole
SMILES: CCOc1ccc(cc1)-c1nc2ccc(cc2[nH]1)-c1nc2ccc(cc2[nH]1)N1CCN(C)CC1
Compound: carfenazine
SMILES: CCC(=O)C1=CC2=C(SC3=C(C=CC=C3)N2CCCN2CCN(CCO)CC2)C=C1
Compound: phenylmagnesium bromide
SMILES: Br[Mg]c1ccccc1
Compound: ethylmagnesium chloride
SMILES: CC[Mg]Cl
Compound: fluphenazine decanoate
SMILES: C=12N(C3=C(C=CC(=C3)C(F)(F)F)SC1C=CC=C2)CCCN4CCN(CCOC(=O)CCCCCCCCC)CC4
Compound: propidium iodide
SMILES: [I-].[I-].CC[N+](C)(CC)CCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc12
Compound: carphenazine maleate
SMILES: OC(=O)\C=C/C(O)=O.OC(=O)\C=C/C(O)=O.CCC(=O)C1=CC2=C(SC3=C(C=CC=C3)N2CCCN2CCN(CCO)CC2)C=C1
Compound: propidium
SMILES: CC[N+](C)(CC)CCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc12
Compound: texas red
SMILES: [O-]S(=O)(=O)c1cc(ccc1C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34)S(Cl)(=O)=O
Compound: Alexa Fluor 594 meta-isomer
SMILES: CN1c2cc3Oc4cc5=[N+](C)C(C)(C)C=C(CS([O-])(=O)=O)c5cc4=C(c3cc2C(CS(O)(=O)=O)=CC1(C)C)c1ccc(cc1C(O)=O)C(=O)ON1C(=O)CCC1=O
Compound: Fluphenazine enanthate
SMILES: CCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1
Compound: Alexa Fluor 594 para-isomer
SMILES: CN1c2cc3Oc4cc5=[N+](C)C(C)(C)C=C(CS([O-])(=O)=O)c5cc4=C(c3cc2C(CS(O)(=O)=O)=CC1(C)C)c1cc(ccc1C(O)=O)C(=O)ON1C(=O)CCC1=O
Compound: 5,11,17,23,29,35-hexa-tert-butylcalix[6]arene-37,38,39,40,41,42-hexol
SMILES: CC(C)(C)c1cc2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc6cc(cc(Cc7cc(cc(Cc(c1)c2O)c7O)C(C)(C)C)c6O)C(C)(C)C)c5O)C(C)(C)C)c4O)C(C)(C)C)c3O)C(C)(C)C
Compound: calix[6]arene
SMILES: C1c2cccc(Cc3cccc(Cc4cccc(Cc5cccc(Cc6cccc(Cc7cccc1c7)c6)c5)c4)c3)c2
Compound: amoxicillin trihydrate
SMILES: O.O.O.CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(O)=O
Compound: amoxicillin sodium
SMILES: [Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccc(O)cc1)C([O-])=O
Compound: amoxicillin(1-)
SMILES: [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccc(O)cc1)C([O-])=O
Compound: 6alpha-[(R)-1-hydroxyethyl]-2-[(R)-tetrahydrofuran-2-yl]pen-2-em-3-carboxylic acid
SMILES: [H][C@@]1(CCCO1)C1=C(N2C(=O)[C@]([H])([C@@H](C)O)[C@@]2([H])S1)C(O)=O
Compound: 1,2,3-triazoline
SMILES: C1CN=NN1
Compound: 1,2,4-triazoline
SMILES: C1NNC=N1
Compound: Fluphenazine hydrochloride
SMILES: C=12N(C3=C(SC1C=CC=C2)C=CC(=C3)C(F)(F)F)CCCN4CCN(CCO)CC4.Cl.Cl
Compound: 1,2,3-triazolidine
SMILES: C1CNNN1
Compound: 1,2,4-triazolidine
SMILES: C1NCNN1
Compound: Flurandrenolide
SMILES: C[C@]12CCC(=O)C=C1[C@H](C[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3C[C@@H]5[C@]4(OC(O5)(C)C)C(=O)CO)C)O)F
Compound: flurazepam
SMILES: C(CN(CC)CC)N1C=2C(C(=NCC1=O)C3=CC=CC=C3F)=CC(=CC2)Cl
Compound: S-methyl thioacetate
SMILES: CSC(C)=O
Compound: O-methyl ethanethioate
SMILES: COC(C)=S
Compound: 2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid
SMILES: CC(=O)[C@@H](O)[C@H](O)C[C@H](N)C(O)=O
Compound: hydroxypyruvaldehyde phosphate
SMILES: [H]C(=O)C(=O)COP(O)(O)=O
Compound: 1-deoxy-D-threo-hexo-2,5-diulose 6-phosphate
SMILES: CC(=O)[C@@H](O)[C@H](O)C(=O)COP(O)(O)=O
Compound: tetracene-5,12-dione
SMILES: O=C1c2ccccc2C(=O)c2cc3ccccc3cc12
Compound: tetracene-1,4-dione
SMILES: O=C1C=CC(=O)c2cc3cc4ccccc4cc3cc12
Compound: Flurazepam hydrochloride
SMILES: Cl.C1(=NCC(N(C=2C1=CC(=CC2)Cl)CCN(CC)CC)=O)C=3C=CC=CC3F.Cl
Compound: anthracene-2,3-dialdehyde
SMILES: [H]C(=O)c1cc2cc3ccccc3cc2cc1C([H])=O
Compound: anthracene-9,10-dialdehyde
SMILES: [H]C(=O)c1c2ccccc2c(C([H])=O)c2ccccc12
Compound: 1,3,4,6-tetrachlorocyclohexa-1,4-diene
SMILES: ClC1C=C(Cl)C(Cl)C=C1Cl
Compound: flurbiprofen
SMILES: CC(C(O)=O)c1ccc(c(F)c1)-c1ccccc1
Compound: anthracene-2,3-dinitrile
SMILES: N#Cc1cc2cc3ccccc3cc2cc1C#N
Compound: anthracene-9,10-dinitrile
SMILES: N#Cc1c2ccccc2c(C#N)c2ccccc12
Compound: anthracene-9,10-diol diacetate
SMILES: CC(=O)Oc1c2ccccc2c(OC(C)=O)c2ccccc12
Compound: N(2)-succinyl-L-citrulline
SMILES: NC(=O)NCCC[C@H](NC(=O)CCC(O)=O)C(O)=O
Compound: flurochloridone
SMILES: C1(C(CCl)CN(C=2C=C(C(F)(F)F)C=CC2)C1=O)Cl
Compound: futalosine
SMILES: O[C@@H]1[C@@H](CCC(=O)c2cccc(c2)C(O)=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O
Compound: dehypoxanthine futalosine
SMILES: OC1O[C@H](CCC(=O)c2cccc(c2)C(O)=O)[C@@H](O)[C@H]1O
Compound: 1-vinylaziridine
SMILES: C=CN1CC1
Compound: 2-vinylaziridine
SMILES: C=CC1CN1
Compound: flutamide
SMILES: CC(C)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O
Compound: 2-vinylnaphthalene
SMILES: C=Cc1ccc2ccccc2c1
Compound: 1-vinylnaphthalene
SMILES: C=Cc1cccc2ccccc12
Compound: esoxybutynin
SMILES: C1(CCCCC1)[C@](C2=CC=CC=C2)(C(OCC#CCN(CC)CC)=O)O
Compound: fluthiacet-methyl
SMILES: C1CCN2N(C1)C(SC2=NC3=C(C=C(C(=C3)SCC(=O)OC)Cl)F)=O
Compound: esoxybutynin chloride
SMILES: [H+].[Cl-].C1(CCCCC1)[C@@](C(OCC#CCN(CC)CC)=O)(C2=CC=CC=C2)O
Compound: fluticasone
SMILES: [H][C@@]12C[C@@H](C)[C@](O)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
Compound: pristanic acid
SMILES: CC(C)CCCC(C)CCCC(C)CCCC(C)C(O)=O
Compound: pristanoyl-CoA
SMILES: CC(C)CCCC(C)CCCC(C)CCCC(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: ampicillin potassium
SMILES: [K+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C([O-])=O
Compound: ampicillin benzathine
SMILES: [H][N+]([H])(CC[N+]([H])([H])Cc1ccccc1)Cc1ccccc1.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C([O-])=O.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C([O-])=O
Compound: benzathine
SMILES: C(CNCc1ccccc1)NCc1ccccc1
Compound: benzathine(2+)
SMILES: [H][N+]([H])(CC[N+]([H])([H])Cc1ccccc1)Cc1ccccc1
Compound: benzathine(1+)
SMILES: [H]N(CC[N+]([H])([H])Cc1ccccc1)Cc1ccccc1
Compound: tetraphene
SMILES: c1ccc2cc3c(ccc4ccccc34)cc2c1
Compound: fluvalinate
SMILES: CC(C)C(Nc1ccc(cc1Cl)C(F)(F)F)C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1
Compound: cloxacillin(1-)
SMILES: [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1ccccc1Cl)C([O-])=O
Compound: cloxacillin benzathine
SMILES: [H][N+]([H])(CC[N+]([H])([H])Cc1ccccc1)Cc1ccccc1.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1ccccc1Cl)C([O-])=O.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1ccccc1Cl)C([O-])=O
Compound: benzylpenicillin benzathine
SMILES: [H][N+]([H])(CC[N+]([H])([H])Cc1ccccc1)Cc1ccccc1.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)Cc1ccccc1)C([O-])=O.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)Cc1ccccc1)C([O-])=O
Compound: benzylpenicillin(1-)
SMILES: [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)Cc1ccccc1)C([O-])=O
Compound: phenoxymethylpenicillin(1-)
SMILES: [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COc1ccccc1)C([O-])=O
Compound: cloxacillin sodium
SMILES: [Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1ccccc1Cl)C([O-])=O
Compound: (3S,5R)-fluvastatin
SMILES: CC(C)n1c(\C=C\[C@H](O)C[C@H](O)CC(O)=O)c(-c2ccc(F)cc2)c2ccccc12
Compound: 1-isopropylaziridine-2-carbaldehyde
SMILES: [H]C(=O)C1CN1C(C)C
Compound: zuclopenthixol
SMILES: OCCN1CCN(CC\C=C2\c3ccccc3Sc3ccc(Cl)cc23)CC1
Compound: lofexidine
SMILES: CC(Oc1c(Cl)cccc1Cl)C1=NCCN1
Compound: triplet methanediyl
SMILES: [H][C][H]
Compound: 1,3-dimethylimidazol-2-ylidene
SMILES: CN1[C]N(C)C=C1
Compound: imidazol-2-ylidene
SMILES: [C]1NC=CN1
Compound: fluvoxamine
SMILES: COCCCC\C(=N/OCCN)C1=CC=C(C=C1)C(F)(F)F
Compound: doxylamine
SMILES: CN(C)CCOC(C)(c1ccccc1)c1ccccn1
Compound: D-ascorbic acid
SMILES: [H][C@]1(OC(=O)C(O)=C1O)[C@H](O)CO
Compound: circumcircumcoronene
SMILES: c1cc2cc3cc4ccc5cc6cc7ccc8cc9cc%10ccc%11cc%12cc%13ccc%14cc%15cc%16ccc%17cc%18cc1c1c2c2c3c3c4c5c4c6c5c7c8c6c9c7c%10c%11c8c%12c9c%13c%14c%10c%15c%11c%16c%17c%12c%18c1c1c2c2c3c4c3c5c6c4c7c8c5c9c%10c6c%11c%12c1c1c2c3c4c5c61
Compound: circumcoronene
SMILES: c1cc2cc3ccc4cc5ccc6cc7ccc8cc9ccc%10cc%11ccc%12cc1c1c2c2c3c4c3c5c6c4c7c8c5c9c%10c6c%11c%12c1c1c2c3c4c5c61
Compound: Fluvoxamine maleate
SMILES: C(=C\C(O)=O)\C(O)=O.C1(=CC=C(C=C1)/C(/CCCCOC)=N/OCCN)C(F)(F)F
Compound: meso-decamethylcalix[5]pyrrole
SMILES: CC1(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc1[nH]2
Compound: calix[6]pyrrole
SMILES: C1c2ccc(Cc3ccc(Cc4ccc(Cc5ccc(Cc6ccc(Cc7ccc1[nH]7)[nH]6)[nH]5)[nH]4)[nH]3)[nH]2
Compound: meso-dodecamethylcalix[6]pyrrole
SMILES: CC1(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc1[nH]2
Compound: beta-decafluoro-meso-decamethylcalix[5]pyrrole
SMILES: CC1(C)c2[nH]c(c(F)c2F)C(C)(C)c2[nH]c(c(F)c2F)C(C)(C)c2[nH]c(c(F)c2F)C(C)(C)c2[nH]c(c(F)c2F)C(C)(C)c2[nH]c1c(F)c2F
Compound: calix[5]pyrrole
SMILES: C1c2ccc(Cc3ccc(Cc4ccc(Cc5ccc(Cc6ccc1[nH]6)[nH]5)[nH]4)[nH]3)[nH]2
Compound: 1,3-dinitrobenzene
SMILES: [O-][N+](=O)c1cccc(c1)[N+]([O-])=O
Compound: 1,4-dinitrobenzene
SMILES: [O-][N+](=O)c1ccc(cc1)[N+]([O-])=O
Compound: circumcircumpyrene
SMILES: c1cc2cc3cc4ccc5cc6cc7ccc8cc9ccc%10cc%11cc%12ccc%13cc%14cc%15ccc%16cc1c1c2c2c3c3c4c5c4c6c5c7c8c6c9c%10c7c%11c8c%12c%13c9c%14c%10c%15c%16c1c1c2c2c3c4c3c5c6c7c4c8c9c(c%101)c2c34
Compound: 1,3,5-trihydroxyxanthone
SMILES: Oc1cc(O)c2c(c1)oc1c(O)cccc1c2=O
Compound: circumovalene
SMILES: c1cc2cc3ccc4cc5cc6ccc7cc8ccc9cc%10ccc%11cc%12cc%13ccc%14cc1c1c2c2c3c4c3c5c4c6c7c5c8c9c6c%10c%11c7c%12c8c%13c%14c1c1c2c3c2c4c5c6c7c2c81
Compound: circumpyrene
SMILES: c1cc2cc3ccc4cc5ccc6ccc7cc8ccc9cc%10ccc1c1c2c2c3c4c3c5c6c7c4c8c9c(c%101)c2c34
Compound: 1,4-phenylenediamine
SMILES: Nc1ccc(N)cc1
Compound: calix[5]furan
SMILES: C1c2ccc(Cc3ccc(Cc4ccc(Cc5ccc(Cc6ccc1o6)o5)o4)o3)o2
Compound: calix[4]furan
SMILES: C1c2ccc(Cc3ccc(Cc4ccc(Cc5ccc1o5)o4)o3)o2
Compound: beta-decaethylcalix[5]furan
SMILES: CCc1c2Cc3oc(Cc4oc(Cc5oc(Cc6oc(Cc(o2)c1CC)c(CC)c6CC)c(CC)c5CC)c(CC)c4CC)c(CC)c3CC
Compound: fomepizole
SMILES: Cc1cn[nH]c1
Compound: quaterrylene
SMILES: c1cc2cccc3c4ccc5c6ccc7c8cccc9cccc(c%10ccc(c%11ccc(c(c1)c23)c4c5%11)c6c7%10)c89
Compound: circumbiphenyl
SMILES: c1cc2ccc3c4ccc5ccc6ccc7ccc8c9ccc%10ccc1c1c2c3c(c9c%101)c1c4c5c6c7c81
Compound: circumanthracene
SMILES: c1cc2ccc3cc4cc5ccc6ccc7ccc8cc9cc%10ccc1c1c2c3c2c4c3c5c6c7c8c3c9c2c%101
Compound: circumtrindene
SMILES: c1cc2c3ccc4ccc5c6ccc7ccc8c9ccc1c1c2c2c(c91)c1c8c7c6c1c1c5c4c3c21
Compound: hexacyclopentacoronene
SMILES: c1cc2c3ccc4c5ccc6c7ccc8c9ccc%10c%11ccc%12c1c2c1c(c%11%12)c(c9%10)c(c78)c(c56)c1c34
Compound: calixresorc[4]arene
SMILES: Oc1cc(O)c2Cc3cc(Cc4cc(Cc5cc(Cc1c2)c(O)cc5O)c(O)cc4O)c(O)cc3O
Compound: calixresorc[6]arene
SMILES: Oc1cc(O)c2Cc3cc(Cc4cc(Cc5cc(Cc6cc(Cc7cc(Cc1c2)c(O)cc7O)c(O)cc6O)c(O)cc5O)c(O)cc4O)c(O)cc3O
Compound: 2,8,14,20-tetrapentylcalixresorc[4]arene
SMILES: CCCCCC1c2cc(C(CCCCC)c3cc(C(CCCCC)c4cc(C(CCCCC)c5cc1c(O)cc5O)c(O)cc4O)c(O)cc3O)c(O)cc2O
Compound: cucurbit[6]uril
SMILES: [H][C@@]12N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N%13CN(C3=O)[C@]1([H])N1CN3C(=O)N(CN%14C(=O)N(CN%15C(=O)N(CN%16C(=O)N(CN%17C(=O)N(CN2C1=O)[C@]4([H])[C@@]5%17[H])[C@]6([H])[C@@]7%16[H])[C@]8([H])[C@@]9%15[H])[C@]%10([H])[C@@]%11%14[H])[C@]%12([H])[C@@]%133[H]
Compound: cucurbit[8]uril
SMILES: [H][C@@]12N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N%13CN%14C(=O)N%15CN%16C(=O)N%17CN(C3=O)[C@]1([H])N1CN3C(=O)N(CN%18C(=O)N(CN%19C(=O)N(CN%20C(=O)N(CN%21C(=O)N(CN%22C(=O)N(CN%23C(=O)N(CN2C1=O)[C@]4([H])[C@@]5%23[H])[C@]6([H])[C@@]7%22[H])[C@]8([H])[C@@]9%21[H])[C@]%10([H])[C@@]%11%20[H])[C@]%12([H])[C@@]%13%19[H])[C@]%14([H])[C@@]%15%18[H])[C@]%16([H])[C@@]%173[H]
Compound: cucurbit[7]uril
SMILES: [H][C@@]12N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N%13CN%14C(=O)N%15CN(C3=O)[C@]1([H])N1CN3C(=O)N(CN%16C(=O)N(CN%17C(=O)N(CN%18C(=O)N(CN%19C(=O)N(CN%20C(=O)N(CN2C1=O)[C@]4([H])[C@@]5%20[H])[C@]6([H])[C@@]7%19[H])[C@]8([H])[C@@]9%18[H])[C@]%10([H])[C@@]%11%17[H])[C@]%12([H])[C@@]%13%16[H])[C@]%14([H])[C@@]%153[H]
Compound: cucurbit[5]uril
SMILES: [H][C@@]12N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN(C3=O)[C@]1([H])N1CN3C(=O)N(CN%12C(=O)N(CN%13C(=O)N(CN%14C(=O)N(CN2C1=O)[C@]4([H])[C@@]5%14[H])[C@]6([H])[C@@]7%13[H])[C@]8([H])[C@@]9%12[H])[C@]%10([H])[C@@]%113[H]
Compound: cucurbit[7]uril--oxaliplatin
SMILES: [H][N]1([H])[C@@H]2CCCC[C@H]2[N]([H])([H])[Pt]11OC(=O)C(=O)O1.[H][C@@]12N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N%13CN%14C(=O)N%15CN(C3=O)[C@]1([H])N1CN3C(=O)N(CN%16C(=O)N(CN%17C(=O)N(CN%18C(=O)N(CN%19C(=O)N(CN%20C(=O)N(CN2C1=O)[C@]4([H])[C@@]5%20[H])[C@]6([H])[C@@]7%19[H])[C@]8([H])[C@@]9%18[H])[C@]%10([H])[C@@]%11%17[H])[C@]%12([H])[C@@]%13%16[H])[C@]%14([H])[C@@]%153[H]
Compound: D-isoascorbic acid
SMILES: [H][C@@]1(OC(=O)C(O)=C1O)[C@H](O)CO
Compound: cucurbit[10]uril
SMILES: [H][C@@]12N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N%13CN%14C(=O)N%15CN%16C(=O)N%17CN%18C(=O)N%19CN%20C(=O)N%21CN(C3=O)[C@]1([H])N1CN3C(=O)N(CN%22C(=O)N(CN%23C(=O)N(CN%24C(=O)N(CN%25C(=O)N(CN%26C(=O)N(CN%27C(=O)N(CN%28C(=O)N(CN%29C(=O)N(CN2C1=O)[C@]4([H])[C@@]5%29[H])[C@]6([H])[C@@]7%28[H])[C@]8([H])[C@@]9%27[H])[C@]%10([H])[C@@]%11%26[H])[C@]%12([H])[C@@]%13%25[H])[C@]%14([H])[C@@]%15%24[H])[C@]%16([H])[C@@]%17%23[H])[C@]%18([H])[C@@]%19%22[H])[C@]%20([H])[C@@]%213[H]
Compound: L-isoascorbic acid
SMILES: [H][C@]1(OC(=O)C(O)=C1O)[C@@H](O)CO
Compound: cucurbit[5]uril--cucurbit[10]uril
SMILES: [H][C@@]12N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN(C3=O)[C@]1([H])N1CN3C(=O)N(CN%12C(=O)N(CN%13C(=O)N(CN%14C(=O)N(CN2C1=O)[C@]4([H])[C@@]5%14[H])[C@]6([H])[C@@]7%13[H])[C@]8([H])[C@@]9%12[H])[C@]%10([H])[C@@]%113[H].[H][C@@]12N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N%13CN%14C(=O)N%15CN%16C(=O)N%17CN%18C(=O)N%19CN%20C(=O)N%21CN(C3=O)[C@]1([H])N1CN3C(=O)N(CN%22C(=O)N(CN%23C(=O)N(CN%24C(=O)N(CN%25C(=O)N(CN%26C(=O)N(CN%27C(=O)N(CN%28C(=O)N(CN%29C(=O)N(CN2C1=O)[C@]4([H])[C@@]5%29[H])[C@]6([H])[C@@]7%28[H])[C@]8([H])[C@@]9%27[H])[C@]%10([H])[C@@]%11%26[H])[C@]%12([H])[C@@]%13%25[H])[C@]%14([H])[C@@]%15%24[H])[C@]%16([H])[C@@]%17%23[H])[C@]%18([H])[C@@]%19%22[H])[C@]%20([H])[C@@]%213[H]
Compound: perhydroxycucurbit[6]uril
SMILES: O[C@]12N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N%13CN(C3=O)[C@@]1(O)N1CN3C(=O)N(CN%14C(=O)N(CN%15C(=O)N(CN%16C(=O)N(CN%17C(=O)N(CN2C1=O)[C@@]4(O)[C@]5%17O)[C@@]6(O)[C@]7%16O)[C@@]8(O)[C@]9%15O)[C@@]%10(O)[C@]%11%14O)[C@@]%12(O)[C@]%133O
Compound: bosentan
SMILES: COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(cc2)C(C)(C)C)nc(nc1OCCO)-c1ncccn1
Compound: (S)-carnitinium
SMILES: C[N+](C)(C)C[C@@H](O)CC(O)=O
Compound: cyclopropanecarboxamide
SMILES: NC(=O)C1CC1
Compound: (+)-epi-isozizaene
SMILES: C[C@H]1CCC2=C(C)C(C)(C)[C@H]3CC[C@@]12C3
Compound: N,N-dimethylcyclopropanecarboxamide
SMILES: CN(C)C(=O)C1CC1
Compound: albaflavenone
SMILES: C[C@H]1CC(=O)C2=C(C)C(C)(C)[C@H]3CC[C@@]12C3
Compound: SYBR Green I
SMILES: C1=CC=CC=2SC(=[N+](C12)C)/C=C/3\C=C(N(C4=CC=CC=C34)C=5C=CC=CC5)N(CCCN(C)C)CCC
Compound: PicoGreen
SMILES: C1=CC=CC=2SC(=[N+](C12)C)C(=C3C=C(N(C4=CC=CC=C34)C=5C=CC=CC5)N(CCCN(C)C)CCCN(C)C)[H]
Compound: phenyllithium
SMILES: [Li]c1ccccc1
Compound: 9H-fluoren-9-yllithium
SMILES: [Li]C1c2ccccc2-c2ccccc12
Compound: prop-1-ynyllithium
SMILES: [Li]C#CC
Compound: FUN-1
SMILES: [I-].[H]C(=C1C=C(Cl)N(c2ccccc2)c2ccccc12)c1sc2ccccc2[n+]1C
Compound: albaflavenol
SMILES: C[C@H]1CC(O)C2=C(C)C(C)(C)[C@H]3CC[C@@]12C3
Compound: (5R)-albaflavenol
SMILES: C[C@H]1C[C@@H](O)C2=C(C)C(C)(C)[C@H]3CC[C@@]12C3
Compound: (5S)-albaflavenol
SMILES: C[C@H]1C[C@H](O)C2=C(C)C(C)(C)[C@H]3CC[C@@]12C3
Compound: trifluorovinyllithium
SMILES: [Li]C(F)=C(F)F
Compound: (1-fluorovinyl)lithium
SMILES: [H]C([H])=C([Li])F
Compound: Alexa Fluor 430
SMILES: CC[NH+](CC)CC.CC1(C)C=C(CS([O-])(=O)=O)c2cc3c(cc(=O)oc3cc2N1CCCCCC(=O)ON1C(=O)CCC1=O)C(F)(F)F
Compound: isopropenyllithium
SMILES: [Li]C(C)=C
Compound: phenylmagnesium chloride
SMILES: Cl[Mg]c1ccccc1
Compound: cascade yellow
SMILES: COc1ccc(cc1S([O-])(=O)=O)-c1cnc(o1)-c1cc[n+](Cc2cccc(c2)C(=O)ON2C(=O)CCC2=O)cc1
Compound: methylmagnesium chloride
SMILES: C[Mg]Cl
Compound: diethylzinc
SMILES: CC[Zn]CC
Compound: dimethylzinc
SMILES: C[Zn]C
Compound: (CS)2Ir(mu-Cl)2Ir(CS)2
SMILES: CN(C)c1ccc2c3c(C4=[N](c5ccccc5S4)[Ir]3345[Cl][Ir]678([Cl]3)c3c(C9=[N]6c6ccccc6S9)c(=O)oc6cc(ccc36)N(C)C)c(=O)oc2c1.CN(C)c1ccc2c4c(C3=[N]5c4ccccc4S3)c(=O)oc2c1.CN(C)c1ccc2c7c(C3=[N]8c4ccccc4S3)c(=O)oc2c1
Compound: diphenylzinc
SMILES: [Zn](c1ccccc1)c1ccccc1
Compound: cryptocyanin
SMILES: [I-].[H]C(=C([H])c1cc[n+](CC)c2ccccc12)C([H])=C1C=CN(CC)c2ccccc12
Compound: (eta(5)-cyclopentadienyl)methylzinc
SMILES: C[Zn]1234C5C1C2C3C45
Compound: chloro(diphenylmethylidene)bis[tris(isopropyl)phosphane]rhodium
SMILES: CC(C)[P-](C(C)C)(C(C)C)[Rh++](Cl)(=C(c1ccccc1)c1ccccc1)[P-](C(C)C)(C(C)C)C(C)C
Compound: benzil
SMILES: O=C(C(=O)c1ccccc1)c1ccccc1
Compound: carbonyl(eta(5)-cyclopentadienyl)(1,3-dimethylimidazolidin-2-ylidene)rhodium
SMILES: CN1CCN(C)C1=[Rh]1234(C#[O])C5C1C2C3C45
Compound: (R)-benzoin
SMILES: O[C@@H](C(=O)c1ccccc1)c1ccccc1
Compound: (S)-benzoin
SMILES: O[C@H](C(=O)c1ccccc1)c1ccccc1
Compound: diiodo(methyl)bis(triphenylphosphane)rhodium
SMILES: C[Rh++](I)(I)([P-](c1ccccc1)(c1ccccc1)c1ccccc1)[P-](c1ccccc1)(c1ccccc1)c1ccccc1
Compound: N-butyrylbenzamide
SMILES: CCCC(=O)NC(=O)c1ccccc1
Compound: N-benzoyl-1-methylpyridin-4(1H)-imine
SMILES: Cn1ccc(cc1)=NC(=O)c1ccccc1
Compound: dicarbonyl(triiodo)ruthenate(1-)
SMILES: I[Ru-](I)(I)(C#[O])C#[O]
Compound: BMY 45778
SMILES: OC(=O)COc1cccc(c1)-c1ocnc1-c1nc(-c2ccccc2)c(o1)-c1ccccc1
Compound: iodo(trioxo)chromate(1-)
SMILES: I[Cr-](=O)(=O)=O
Compound: tetraiodo(oxo)molybdate(1-)
SMILES: I[Mo-](I)(I)(I)=O
Compound: pentabromo(oxo)molybdate(2-)
SMILES: Br[Mo--](Br)(Br)(Br)(Br)=O
Compound: tetrabromo(dioxo)molybdate(2-)
SMILES: Br[Mo--](Br)(Br)(Br)(=O)=O
Compound: 1,2-benzoxazole
SMILES: c1ccc2oncc2c1
Compound: 2,1-benzoxazole
SMILES: c1ccc2nocc2c1
Compound: dicaesium tetrabromochromate
SMILES: [Cs+].[Cs+].Br[Cr--](Br)(Br)Br
Compound: potassium tetrabromoaurate
SMILES: [K+].Br[Au-](Br)(Br)Br
Compound: sodium tetrabromoaurate
SMILES: [Na+].Br[Au-](Br)(Br)Br
Compound: caesium tetrabromoaurate
SMILES: [Cs+].Br[Au-](Br)(Br)Br
Compound: 3-phenyl-2,1-benzoxazole-5-sulfonamide
SMILES: NS(=O)(=O)c1ccc2noc(-c3ccccc3)c2c1
Compound: rubidium tetrabromoaurate
SMILES: [Rb+].Br[Au-](Br)(Br)Br
Compound: caesium tetrachloroaurate
SMILES: [Cs+].Cl[Au-](Cl)(Cl)Cl
Compound: potassium tetrachloroaurate
SMILES: [K+].Cl[Au-](Cl)(Cl)Cl
Compound: sodium tetrachloroaurate
SMILES: [Na+].Cl[Au-](Cl)(Cl)Cl
Compound: rubidium tetrachloroaurate
SMILES: [Rb+].Cl[Au-](Cl)(Cl)Cl
Compound: potassium triiodomercurate
SMILES: [K+].I[Hg-](I)I
Compound: dipotassium tetraiodomercurate
SMILES: [K+].[K+].I[Hg--](I)(I)I
Compound: 2-bromopyridine
SMILES: Brc1ccccn1
Compound: 3-bromopyridine
SMILES: Brc1cccnc1
Compound: 4-bromopyridine
SMILES: Brc1ccncc1
Compound: biphenylacetylene
SMILES: c1ccc(cc1)C#Cc1ccccc1
Compound: Formylmethionyl-leucyl-phenylalanine methyl ester
SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC=O
Compound: benzimidazole-4,7-quinone
SMILES: O=C1C=CC(=O)c2[nH]cnc12
Compound: 5,6-bis[(2-hydroxyethyl)sulfanyl]benzimidazole-4,7-quinone
SMILES: OCCSC1=C(SCCO)C(=O)c2[nH]cnc2C1=O
Compound: 1,4-diphenylbutadiene
SMILES: [H]C(C([H])=C([H])c1ccccc1)=C([H])c1ccccc1
Compound: subphthalocyanine
SMILES: c1ccc2c3nc(nc4[nH]c(nc5[nH]c(n3)c3ccccc53)c3ccccc43)c2c1
Compound: 1,4-diphenylbutadiyne
SMILES: c1ccc(cc1)C#CC#Cc1ccccc1
Compound: Formylpyruvate
SMILES: OC(=O)C(=O)CC=O
Compound: subphthalocyaninate(2-)
SMILES: c1ccc2c3nc(nc4[n-]c(nc5[n-]c(n3)c3ccccc53)c3ccccc43)c2c1
Compound: 3,5-dibromopyridine
SMILES: Brc1cncc(Br)c1
Compound: 1,6-diphenylhexatriene
SMILES: c1ccc(cc1)\C=C\C=C\C=C\c1ccccc1
Compound: chloro(subphthalocyaninato)boron
SMILES: Cl[B-]12n3c4N=C5c6ccccc6C(N=c6n1c(=Nc3c1ccccc41)c1ccccc61)=[N+]25
Compound: 2',7'-dichlorofluorescein
SMILES: Oc1cc2Oc3cc(O)c(Cl)cc3C3(OC(=O)c4ccccc34)c2cc1Cl
Compound: superphthalocyanine
SMILES: c1ccc2c3nc(nc4nc(nc5[nH]c(nc6nc(nc7[nH]c(n3)c3ccccc73)c3ccccc63)c3ccccc53)c3ccccc43)c2c1
Compound: 2,4-diaminopyridine
SMILES: Nc1ccnc(N)c1
Compound: Forsythiaside
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O
Compound: 2-[4-(dimethylamino)styryl]-1-methylpyridinium iodide
SMILES: [I-].CN(C)c1ccc(cc1)\C=C\c1cccc[n+]1C
Compound: 2-dodecylresorufin
SMILES: CCCCCCCCCCCCc1cc2nc3ccc(O)cc3oc2cc1=O
Compound: resorufin
SMILES: Oc1ccc2nc3ccc(=O)cc3oc2c1
Compound: 2-methylbenzoxazole
SMILES: Cc1nc2ccccc2o1
Compound: dioxo(superphthalocyaninato)uranium
SMILES: O=[U]1234(=O)[N]5=C6N=C7c8ccccc8C(N=c8n1c(=NC1=[N]2C(=Nc2n3c(N=C5c3ccccc63)c3ccccc23)c2ccccc12)c1ccccc81)=[N]47
Compound: Yo-Pro-3
SMILES: [I-].[I-].[H]C(=Cc1oc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)C)c2ccccc12
Compound: yakima yellow phosphoramidite
SMILES: CC(C)N(C(C)C)P(OCCO)OCCCCCCNC(=O)CCc1cc2c(Oc3c(C)c(OC(=O)C(C)(C)C)c(Cl)cc3C22OC(=O)c3cc(Cl)c(Cl)cc23)c(Cl)c1OC(=O)C(C)(C)C
Compound: 4-dimethylamino-4'-nitrostilbene
SMILES: [H]C(=C([H])c1ccc(cc1)[N+]([O-])=O)c1ccc(cc1)N(C)C
Compound: 1,2'-dinaphthylmethane
SMILES: C(c1ccc2ccccc2c1)c1cccc2ccccc12
Compound: 5-carboxyfluorescein
SMILES: OC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc12
Compound: Fosfomycin tromethamine
SMILES: [C@H]1([C@@H](O1)C)P(=O)(O)O.C(CO)(CO)(CO)N
Compound: 3H-diazirine
SMILES: C1N=N1
Compound: 1H-diazirine
SMILES: N1C=N1
Compound: 5-chloromethylfluorescein diacetate
SMILES: CC(=O)Oc1ccc2c(Oc3cc(OC(C)=O)ccc3C22OC(=O)c3cc(CCl)ccc23)c1
Compound: indolin-3-one
SMILES: O=C1CNc2ccccc12
Compound: indol-3-one
SMILES: O=C1C=Nc2ccccc12
Compound: fosinopril
SMILES: [H][C@]1(C[C@H](N(C1)C(=O)CP(=O)(CCCCc1ccccc1)OC(OC(=O)CC)C(C)C)C(O)=O)C1CCCCC1
Compound: indol-2-one
SMILES: O=C1C=c2ccccc2=N1
Compound: indol-4-one
SMILES: O=C1C=CC=C2N=CC=C12
Compound: indol-5-one
SMILES: O=C1C=CC2=NC=CC2=C1
Compound: indol-6-one
SMILES: O=C1C=CC2=CC=NC2=C1
Compound: indol-7-one
SMILES: O=C1C=CC=C2C=CN=C12
Compound: indole-4,7-quinone
SMILES: O=C1C=CC(=O)c2[nH]ccc12
Compound: 5-carboxy-X-rhodamine
SMILES: OC(=O)c1ccc(c(c1)C([O-])=O)-c1c2cc3CCCN4CCCc(c34)c2[o+]c2c3CCCN4CCCc(cc12)c34
Compound: 5-carboxy-X-rhodamine triethylammonium salt
SMILES: CC[NH+](CC)CC.[O-]C(=O)c1ccc(c(c1)C([O-])=O)-c1c2cc3CCCN4CCCc(c34)c2[o+]c2c3CCCN4CCCc(cc12)c34
Compound: fosinopril sodium
SMILES: [Na+].[H][C@]1(C[C@H](N(C1)C(=O)CP(=O)(CCCCc1ccccc1)OC(OC(=O)CC)C(C)C)C([O-])=O)C1CCCCC1
Compound: benzeneboronic acid cyclic [(p-tolyloxy)methyl]ethylene ester
SMILES: Cc1ccc(OCC2COB(O2)c2ccccc2)cc1
Compound: benzeneboronic acid cyclic [(m-chlorophenoxy)methyl]ethylene ester
SMILES: Clc1cccc(OCC2COB(O2)c2ccccc2)c1
Compound: benzeneboronic acid cyclic [(p-chlorophenoxy)methyl]ethylene ester
SMILES: Clc1ccc(OCC2COB(O2)c2ccccc2)cc1
Compound: benzeneboronic acid cyclic [(m-tolyloxy)methyl]ethylene ester
SMILES: Cc1cccc(OCC2COB(O2)c2ccccc2)c1
Compound: Fosphenytoin
SMILES: OP(O)(=O)OCN1C(=O)NC(C1=O)(c1ccccc1)c1ccccc1
Compound: 5-carboxytetramethylrhodamine
SMILES: CN(C)c1ccc2c(-c3ccc(cc3C([O-])=O)C(O)=O)c3ccc(cc3[o+]c2c1)N(C)C
Compound: Frangulanine
SMILES: CC[C@H](C)[C@H](N(C)C)C(=O)N[C@H]1[C@@H](Oc2ccc(cc2)\C=C/NC(=O)[C@H](CC(C)C)NC1=O)C(C)C
Compound: 6,8-difluoro-7-hydroxy-4-methylcoumarin
SMILES: C=12C(=C(C(=CC1C(=CC(O2)=O)C)F)O)F
Compound: 2,3-dihydrofuran
SMILES: C1CC=CO1
Compound: 7-methoxycoumarin-4-acetic acid
SMILES: COc1ccc2c(CC(O)=O)cc(=O)oc2c1
Compound: Frangulin A
SMILES: C[C@@H]1O[C@@H](Oc2cc(O)c3C(=O)c4c(O)cc(C)cc4C(=O)c3c2)[C@H](O)[C@H](O)[C@H]1O
Compound: 8-benzyloxy-5,7-diphenylquinoline
SMILES: C(Oc1c(cc(-c2ccccc2)c2cccnc12)-c1ccccc1)c1ccccc1
Compound: 8-benzyloxy-5,7-diphenylquinoline(1+)
SMILES: C(Oc1c(cc(-c2ccccc2)c2ccc[nH+]c12)-c1ccccc1)c1ccccc1
Compound: 9,10-bis(phenylethynyl)anthracene
SMILES: c1ccc(cc1)C#Cc1c2ccccc2c(C#Cc2ccccc2)c2ccccc12
Compound: 9,10-diphenylanthracene
SMILES: c1ccc(cc1)-c1c2ccccc2c(-c2ccccc2)c2ccccc12
Compound: 5-methyl-2,3-dihydrofuran
SMILES: CC1=CCCO1
Compound: 4-methyl-2,3-dihydrofuran
SMILES: CC1=COCC1
Compound: 3-methyl-2,3-dihydrofuran
SMILES: CC1COC=C1
Compound: Frangulin B
SMILES: Cc1cc(O)c2C(=O)c3c(O)cc(O[C@@H]4OC[C@](O)(CO)[C@H]4O)cc3C(=O)c2c1
Compound: (S)-3-methyl-2,3-dihydrofuran
SMILES: C[C@@H]1COC=C1
Compound: (-)-haematoxylin
SMILES: [H][C@@]12c3cc(O)c(O)cc3C[C@]1(O)COc1c(O)c(O)ccc21
Compound: haematoxylin
SMILES: Oc1cc2CC3(O)COc4c(O)c(O)ccc4C3c2cc1O
Compound: chrysene
SMILES: c1ccc2c(c1)ccc1c3ccccc3ccc21
Compound: fraxetin
SMILES: C12=C(C=C(OC)C(=C1O)O)C=CC(O2)=O
Compound: apalcillin
SMILES: [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(NC(=O)c1cnc2cccnc2c1O)c1ccccc1)C(O)=O
Compound: 4-aminopent-3-en-2-one
SMILES: CC(N)=CC(C)=O
Compound: (Z)-4-aminopent-3-en-2-one
SMILES: CC(=O)\C=C(\C)N
Compound: (E)-4-aminopent-3-en-2-one
SMILES: CC(=O)\C=C(/C)N
Compound: N-(2-benzoyl-1-methylvinyl)acetamide
SMILES: CC(=O)NC(C)=CC(=O)c1ccccc1
Compound: apalcillin sodium
SMILES: [Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(NC(=O)c1cnc2cccnc2c1O)c1ccccc1)C([O-])=O
Compound: N-[(Z)-2-benzoyl-1-methylvinyl]acetamide
SMILES: CC(=O)N\C(C)=C/C(=O)c1ccccc1
Compound: apalcillin(1-)
SMILES: [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(NC(=O)c1cnc2cccnc2c1O)c1ccccc1)C([O-])=O
Compound: fraxin
SMILES: COC1=CC2=C(OC(=O)C=C2)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1O
Compound: apalcillin potassium
SMILES: [K+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(NC(=O)c1cnc2cccnc2c1O)c1ccccc1)C([O-])=O
Compound: meso-octamethylporphyrinogen
SMILES: CC1(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc1[nH]2
Compound: dodecaboride(2-)
SMILES: [B]1234[B]567[B]118[B]229[B]33%10[B]454[B]656[B]711[B]557[B]23([B-]8915)[B-]%10467
Compound: diboron(4+)
SMILES: [B++][B++]
Compound: friedelin
SMILES: [H][C@@]12CCC(=O)[C@H](C)[C@@]1(C)CC[C@@]1([H])[C@@]2(C)CC[C@@]2(C)[C@]3([H])CC(C)(C)CC[C@]3(C)CC[C@]12C
Compound: bufalin
SMILES: [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)c3ccc(=O)oc3)[C@@]1(C)CC[C@H](O)C2
Compound: 4-phenylbut-3-yn-2-one
SMILES: CC(=O)C#Cc1ccccc1
Compound: acridine orange
SMILES: [H+].[Cl-].CN(C)c1ccc2cc3ccc(cc3nc2c1)N(C)C
Compound: ethyl propiolate
SMILES: CCOC(=O)C#C
Compound: acridine yellow
SMILES: [H+].[Cl-].Cc1cc2cc3cc(C)c(N)cc3nc2cc1N
Compound: Alexa Fluor 350
SMILES: Cc1c(CC(=O)ON2C(=O)CCC2=O)c(=O)oc2cc(N)c(cc12)S(O)(=O)=O
Compound: Alexa Fluor 405
SMILES: CC[NH+](CC)CC.CC[NH+](CC)CC.CC[NH+](CC)CC.[O-]S(=O)(=O)c1cc(OCC(=O)N2CCC(CC2)C(=O)ON2C(=O)CCC2=O)c2ccc3c(cc(c4ccc1c2c34)S([O-])(=O)=O)S([O-])(=O)=O
Compound: methyl non-2-ynoate
SMILES: CCCCCCC#CC(=O)OC
Compound: Alexa Fluor 480
SMILES: [Li+].[Li+].[Li+].Nc1ccc2c(-c3cc(ccc3C([O-])=O)C([O-])=O)c3ccc(N)c(c3[o+]c2c1S([O-])(=O)=O)S([O-])(=O)=O
Compound: Alexa Fluor 532
SMILES: [H+].[H+].CC1Nc2c(cc3c(Oc4c(c5=NC(C)C(C)(C)c5cc4=C3c3ccc(cc3)C(=O)ON3C(=O)CCC3=O)S([O-])(=O)=O)c2S([O-])(=O)=O)C1(C)C
Compound: azidocillin
SMILES: [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N=[N+]=[N-])c1ccccc1)C(O)=O
Compound: methacrylamide
SMILES: CC(=C)C(N)=O
Compound: Alexa Fluor 546
SMILES: [H+].[Na+].CC1CC(C)(C)Nc2c1cc1c(Oc3c(c4=NC(C)(C)CC(C)c4cc3=C1c1c(Cl)c(SCC(=O)NCCCCCC(=O)ON3C(=O)CCC3=O)c(Cl)c(Cl)c1C(O)=O)S([O-])(=O)=O)c2S([O-])(=O)=O
Compound: azidocillin sodium
SMILES: [Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N=[N+]=[N-])c1ccccc1)C([O-])=O
Compound: azidocillin(1-)
SMILES: [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N=[N+]=[N-])c1ccccc1)C([O-])=O
Compound: cellocidin
SMILES: NC(=O)C#CC(N)=O
Compound: benzylpenicillin sodium
SMILES: [Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)Cc1ccccc1)C([O-])=O
Compound: Alexa Fluor 568 para-isomer
SMILES: CC1(C)Nc2cc3Oc4cc5=[NH+]C(C)(C)C=C(CS([O-])(=O)=O)c5cc4=C(c3cc2C(CS(O)(=O)=O)=C1)c1cc(ccc1C(O)=O)C(=O)ON1C(=O)CCC1=O
Compound: Alexa Fluor 568 ortho-isomer
SMILES: CC1(C)Nc2cc3Oc4cc5=[NH+]C(C)(C)C=C(CS([O-])(=O)=O)c5cc4=C(c3cc2C(CS(O)(=O)=O)=C1)c1ccc(cc1C(O)=O)C(=O)ON1C(=O)CCC1=O
Compound: Frullanolide
SMILES: CC1=C2[C@@H]3OC(=O)C(=C)[C@@H]3CC[C@@]2(C)CCC1
Compound: sultamicillin
SMILES: [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@@]2([H])S(=O)(=O)C1(C)C
Compound: coumarin 120
SMILES: Cc1cc(=O)oc2cc(N)ccc12
Compound: 7-amino-4-(trifluoromethyl)coumarin
SMILES: Nc1ccc2c(cc(=O)oc2c1)C(F)(F)F
Compound: coumarin 153
SMILES: FC(F)(F)c1cc(=O)oc2c3CCCN4CCCc(cc12)c34
Compound: coumarin 480
SMILES: Cc1cc(=O)oc2c3CCCN4CCCc(cc12)c34
Compound: coumarin 152
SMILES: CN(C)c1ccc2c(cc(=O)oc2c1)C(F)(F)F
Compound: coumarin 500
SMILES: CCNc1ccc2c(cc(=O)oc2c1)C(F)(F)F
Compound: coumarin 481
SMILES: CCN(CC)c1ccc2c(cc(=O)oc2c1)C(F)(F)F
Compound: coumarin 522
SMILES: CN1CCCc2cc3c(cc(=O)oc3cc12)C(F)(F)F
Compound: Fruticosonine
SMILES: C[C@@H]1CC[C@H](CC1=O)C(C)(C)NCCc1c[nH]c2ccccc12
Compound: hex-2-en-4-ynal
SMILES: [H]C(=O)C([H])=CC#CC
Compound: (E)-hex-2-en-4-ynal
SMILES: [H]C(=O)\C=C\C#CC
Compound: (Z)-hex-2-en-4-ynal
SMILES: [H]C(=O)\C=C/C#CC
Compound: ATTO 425-2
SMILES: C=12C=C3N(C(CC(C3=CC1C=C(C(O2)=O)C(OCC)=O)C)(C)C)CCCC(O)=O
Compound: ATTO 425-3
SMILES: CCOC(=O)c1cc2cc3C(C)CC(C)(C)N(CCCC(=O)ON4C(=O)CCC4=O)c3cc2oc1=O
Compound: ATTO 425-4
SMILES: C=12C=C3N(C(CC(C3=CC1C=C(C(O2)=O)C(OCC)=O)C)(C)C)CCCC(NCCN4C(C=CC4=O)=O)=O
Compound: ATTO 425-7
SMILES: CCOC(=O)c1cc2cc3C(C)CC(C)(C)N(CCCC(=O)NCCCCCNC(=O)CCCCC4SCC5NC(=O)NC45)c3cc2oc1=O
Compound: ATTO 465-2
SMILES: [O-]Cl(=O)(=O)=O.Nc1ccc2cc3ccc(N)cc3[n+](CCCC(O)=O)c2c1
Compound: faropenem
SMILES: [H][C@@]1(CCCO1)C1=C(N2C(=O)C(C(C)O)[C@@]2([H])S1)C(O)=O
Compound: ATTO 465-3
SMILES: [O-]Cl(=O)(=O)=O.Nc1ccc2cc3ccc(N)cc3[n+](CCCC(=O)ON3C(=O)CCC3=O)c2c1
Compound: Frutinone A
SMILES: O=c1oc2ccccc2c2oc3ccccc3c(=O)c12
Compound: 6beta-[(S)-1-hydroxyethyl]-2-[(R)-tetrahydrofuran-2-yl]pen-2-em-3-carboxylic acid
SMILES: [H][C@@]1(CCCO1)C1=C(N2C(=O)[C@@]([H])([C@H](C)O)[C@@]2([H])S1)C(O)=O
Compound: faropenem(1-)
SMILES: [H][C@@]1(CCCO1)C1=C(N2C(=O)C(C(C)O)[C@@]2([H])S1)C([O-])=O
Compound: 6beta-[(S)-1-hydroxyethyl]-2-[(R)-tetrahydrofuran-2-yl]pen-2-em-3-carboxylate
SMILES: [H][C@@]1(CCCO1)C1=C(N2C(=O)[C@@]([H])([C@H](C)O)[C@@]2([H])S1)C([O-])=O
Compound: (1S,2R)-1-C-(indol-3-yl)glycerol 3-phosphate
SMILES: O[C@H](COP(O)(O)=O)[C@@H](O)c1c[nH]c2ccccc12
Compound: ATTO 465-4
SMILES: [O-]Cl(=O)(=O)=O.Nc1ccc2cc3ccc(N)cc3[n+](CCCC(=O)NCCN3C(=O)C=CC3=O)c2c1
Compound: 6alpha-[(R)-1-hydroxyethyl]-2-[(R)-tetrahydrofuran-2-yl]pen-2-em-3-carboxylate
SMILES: [H][C@@]1(CCCO1)C1=C(N2C(=O)[C@]([H])([C@@H](C)O)[C@@]2([H])S1)C([O-])=O
Compound: 6alpha-[(S)-1-hydroxyethyl]-2-[(R)-tetrahydrofuran-2-yl]pen-2-em-3-carboxylate
SMILES: [H][C@@]1(CCCO1)C1=C(N2C(=O)[C@]([H])([C@H](C)O)[C@@]2([H])S1)C([O-])=O
Compound: imipenem hydrate
SMILES: [H]O[H].[H]C(=N)NCCSC1=C(N2C(=O)[C@]([H])([C@@H](C)O)[C@@]2([H])C1)C(O)=O
Compound: Fucofuroeckol B
SMILES: Oc1cc(O)cc(Oc2c(O)cc(O)c3Oc4cc5oc6cc(O)cc(O)c6c5c(O)c4Oc23)c1
Compound: ATTO 465-7
SMILES: [O-]Cl(=O)(=O)=O.Nc1ccc2cc3ccc(N)cc3[n+](CCCC(=O)NCCCCCNC(=O)CCCCC3SCC4NC(=O)NC34)c2c1
Compound: ATTO 495-2
SMILES: [O-]Cl(=O)(=O)=O.CN(C)c1ccc2cc3ccc(cc3[n+](CCCC(O)=O)c2c1)N(C)C
Compound: 4H-imidazole
SMILES: C1C=NC=N1
Compound: imidocarb
SMILES: O=C(Nc1cccc(c1)C1=NCCN1)Nc1cccc(c1)C1=NCCN1
Compound: imidurea
SMILES: OCN1C(NC(=O)NCNC(=O)NC2N(CO)C(=O)NC2=O)C(=O)NC1=O
Compound: ATTO 495-3
SMILES: [O-]Cl(=O)(=O)=O.CN(C)c1ccc2cc3ccc(cc3[n+](CCCC(=O)ON3C(=O)CCC3=O)c2c1)N(C)C
Compound: ATTO 495-4
SMILES: [O-]Cl(=O)(=O)=O.CN(C)c1ccc2cc3ccc(cc3[n+](CCCC(=O)NCCN3C(=O)C=CC3=O)c2c1)N(C)C
Compound: ATTO 495-7
SMILES: [O-]Cl(=O)(=O)=O.CN(C)c1ccc2cc3ccc(cc3[n+](CCCC(=O)NCCCCCNC(=O)CCCCC3SCC4NC(=O)NC34)c2c1)N(C)C
Compound: ticarcillin(2-)
SMILES: [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(C([O-])=O)c1ccsc1)C([O-])=O
Compound: ATTO 520-2
SMILES: [O-]Cl(=O)(=O)=O.CCNc1cc2oc3cc(=[NH+]CC)c(C)cc3c(CCC(O)=O)c2cc1C
Compound: ATTO 520-3
SMILES: [O-]Cl(=O)(=O)=O.CCNc1cc2oc3cc(=[NH+]CC)c(C)cc3c(CCC(=O)ON3C(=O)CCC3=O)c2cc1C
Compound: ATTO 520-4
SMILES: [O-]Cl(=O)(=O)=O.CCNc1cc2oc3cc(=[NH+]CC)c(C)cc3c(CCC(=O)NCCN3C(=O)C=CC3=O)c2cc1C
Compound: ATTO 520-7
SMILES: [O-]Cl(=O)(=O)=O.CCNc1cc2oc3cc(=[NH+]CC)c(C)cc3c(CCC(=O)NCCCCCNC(=O)CCCCC3SCC4NC(=O)NC34)c2cc1C
Compound: ATTO 565 meta-isomer
SMILES: [O-]Cl(=O)(=O)=O.CCN1CCCc2cc3c(Oc4cc5=[N+](CC)CCCc5cc4=C3c3ccc(cc3C(O)=O)C(O)=O)cc12
Compound: temocillin
SMILES: [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@]2(NC(=O)C([H])(C(O)=O)c1ccsc1)OC)C(O)=O
Compound: ATTO 565 para-isomer
SMILES: [O-]Cl(=O)(=O)=O.CCN1CCCc2cc3c(Oc4cc5=[N+](CC)CCCc5cc4=C3c3cc(ccc3C(O)=O)C(O)=O)cc12
Compound: ATTO 590 meta-isomer
SMILES: [O-]Cl(=O)(=O)=O.CCN1c2cc3Oc4cc5=[N+](CC)C(C)(C)C=C(C)c5cc4=C(c3cc2C(C)=CC1(C)C)c1ccc(cc1C(O)=O)C(O)=O
Compound: 3,7-dideoxy-D-threo-hepto-2,6-diuolosonic acid
SMILES: CC(=O)[C@@H](O)[C@H](O)CC(=O)C(O)=O
Compound: ATTO 590 para-isomer
SMILES: [O-]Cl(=O)(=O)=O.CCN1c2cc3Oc4cc5=[N+](CC)C(C)(C)C=Cc5cc4=C(c3cc2C(C)=CC1(C)C)c1cc(ccc1C(O)=O)C(O)=O
Compound: N-(3-aminopropyl)-4-aminobutanal
SMILES: [H]C(=O)CCCNCCCN
Compound: ATTO 610-2
SMILES: [O-]Cl(=O)(=O)=O.CN(C)c1ccc2C=c3cc4CCC[N+](CCCC(O)=O)=c4cc3C(C)(C)c2c1
Compound: ATTO 610-3
SMILES: [O-]Cl(=O)(=O)=O.CN(C)c1ccc2C=c3cc4CCC[N+](CCCC(=O)ON5C(=O)CCC5=O)=c4cc3C(C)(C)c2c1
Compound: ATTO 610-4
SMILES: [O-]Cl(=O)(=O)=O.CN(C)c1ccc2C=c3cc4CCC[N+](CCCC(=O)NCCN5C(=O)C=CC5=O)=c4cc3C(C)(C)c2c1
Compound: ATTO 610-7
SMILES: [O-]Cl(=O)(=O)=O.CN(C)c1ccc2C=c3cc4CCC[N+](CCCC(=O)NCCCCCNC(=O)CCCCC5SCC6NC(=O)NC56)=c4cc3C(C)(C)c2c1
Compound: ATTO 635-2
SMILES: [O-]Cl(=O)(=O)=O.CN(C)c1ccc2C=c3cc4C(C)=CC(C)(C)[N+](CCCC(O)=O)=c4cc3C(C)(C)c2c1
Compound: ATTO 635-3
SMILES: [O-]Cl(=O)(=O)=O.CN(C)c1ccc2C=c3cc4C(C)=CC(C)(C)[N+](CCCC(=O)ON5C(=O)CCC5=O)=c4cc3C(C)(C)c2c1
Compound: 2,5-dimethylaniline
SMILES: Cc1ccc(C)c(N)c1
Compound: ATTO 635-4
SMILES: [O-]Cl(=O)(=O)=O.CN(C)c1ccc2C=c3cc4C(C)=CC(C)(C)[N+](CCCC(=O)NCCN5C(=O)C=CC5=O)=c4cc3C(C)(C)c2c1
Compound: ATTO 635-7
SMILES: [O-]Cl(=O)(=O)=O.CN(C)c1ccc2C=c3cc4C(C)=CC(C)(C)[N+](CCCC(=O)NCCCCCNC(=O)CCCCC5SCC6NC(=O)NC56)=c4cc3C(C)(C)c2c1
Compound: beta-D-fructofuranosyl alpha-D-mannopyranoside
SMILES: OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
Compound: beta-D-fructofuranosyl alpha-D-mannopyranoside 6(F)-phosphate
SMILES: OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
Compound: microthecin
SMILES: OCC1(O)OCC=CC1=O
Compound: 3,3'-biflaviolin
SMILES: Oc1cc(O)c2C(=O)C(=C(O)C(=O)c2c1)C1=C(O)C(=O)c2cc(O)cc(O)c2C1=O
Compound: 3,8'-biflaviolin
SMILES: Oc1cc(O)c2C(=O)C(=C(O)C(=O)c2c1)c1c(O)cc(O)c2C(=O)C=C(O)C(=O)c12
Compound: alverine
SMILES: CCN(CCCc1ccccc1)CCCc1ccccc1
Compound: 2-chloro-3',4'-dihydroxyacetophenone
SMILES: Oc1ccc(cc1O)C(=O)CCl
Compound: phenacyl bromide
SMILES: BrCC(=O)c1ccccc1
Compound: methyl pyruvate
SMILES: COC(=O)C(C)=O
Compound: benzoyl cyanide
SMILES: O=C(C#N)c1ccccc1
Compound: benzoylacetonitrile
SMILES: O=C(CC#N)c1ccccc1
Compound: methylphenidate(1+)
SMILES: COC(=O)C(C1CCCC[NH2+]1)c1ccccc1
Compound: methyl (S)-phenyl[(S)-piperidin-2-yl]acetate
SMILES: COC(=O)[C@H]([C@@H]1CCCCN1)c1ccccc1
Compound: 2-(4-fluorophenyl)-3-oxobutyronitrile
SMILES: CC(=O)C(C#N)c1ccc(F)cc1
Compound: fucoxanthin
SMILES: [H]C(=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)OC(C)=O)C(\C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C
Compound: dexmethylphenidate
SMILES: COC(=O)[C@@H]([C@H]1CCCCN1)c1ccccc1
Compound: methyl (S)-phenyl[(R)-piperidin-2-yl]acetate
SMILES: COC(=O)[C@H]([C@H]1CCCCN1)c1ccccc1
Compound: methyl (R)-phenyl[(S)-piperidin-2-yl]acetate
SMILES: COC(=O)[C@@H]([C@@H]1CCCCN1)c1ccccc1
Compound: azlocillin(1-)
SMILES: [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(NC(=O)N1CCNC1=O)c1ccccc1)C([O-])=O
Compound: azlocillin sodium
SMILES: [Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(NC(=O)N1CCNC1=O)c1ccccc1)C([O-])=O
Compound: azoxybenzene
SMILES: [O-][N+](=Nc1ccccc1)c1ccccc1
Compound: trans-azoxybenzene
SMILES: [O-]\[N+](c1ccccc1)=N/c1ccccc1
Compound: cis-azoxybenzene
SMILES: [O-]\[N+](c1ccccc1)=N\c1ccccc1
Compound: Fulvine
SMILES: C[C@@H]1C(=O)OCC2=CCN3CC[C@@H](OC(=O)[C@H](C)[C@@]1(C)O)[C@@H]23
Compound: methyl methylsulfamate
SMILES: CNS(=O)(=O)OC
Compound: auramine O free base
SMILES: CN(C)c1ccc(cc1)C(=N)c1ccc(cc1)N(C)C
Compound: p-nitrophenyl dimethylsulfamate
SMILES: CN(C)S(=O)(=O)Oc1ccc(cc1)[N+]([O-])=O
Compound: auramine O
SMILES: Cl.CN(C)c1ccc(cc1)C(=N)c1ccc(cc1)N(C)C
Compound: BoBo-1
SMILES: [I-].[I-].[I-].[I-].[H]C(=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(C=C2)=C([H])c2sc3ccccc3[n+]2C)C=C1)c1sc2ccccc2[n+]1C
Compound: Fulvoplumierin
SMILES: COC(=O)c1coc(=O)c2C(=C\C=C\C)\C=Cc12
Compound: asterriquinone
SMILES: C(C(N1C=C(C2=CC=CC=C21)C3=C(C(C(C4=CN(C5=CC=CC=C45)C(C=C)(C)C)=C(C3=O)O)=O)O)(C)C)=C
Compound: BoBo-3
SMILES: [I-].[I-].[I-].[I-].[H]C(=C([H])c1sc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(C=C2)=C([H])C([H])=C([H])c2sc3ccccc3[n+]2C)C=C1
Compound: asterriquinone dimethyl ether
SMILES: C(C(N1C=C(C2=CC=CC=C21)C3=C(C(C(C4=CN(C5=CC=CC=C45)C(C=C)(C)C)=C(C3=O)OC)=O)OC)(C)C)=C
Compound: tetrahydroasterriquinone
SMILES: C(C(N1C=C(C2=CC=CC=C21)C3=C(C(C(C4=CN(C5=CC=CC=C45)C(CC)(C)C)=C(C3=O)O)=O)O)(C)C)C
Compound: BODIPY 630/650-X
SMILES: [H]C(=C([H])C1=[N+]2C(C=C1)=Cc1ccc(-c3cccs3)n1[B-]2(F)F)c1ccc(OCC(=O)NCCCCCC(=O)ON2C(=O)CCC2=O)cc1
Compound: BODIPY FL
SMILES: Cc1cc(C)n2c1C=C1C=CC(CCC(O)=O)=[N+]1[B-]2(F)F
Compound: BODIPY FL-X
SMILES: Cc1cc(C)n2c1C=C1C=CC(CCC(=O)NCCCCCC(=O)ON3C(=O)CCC3=O)=[N+]1[B-]2(F)F
Compound: cyanoacetic acid
SMILES: OC(=O)CC#N
Compound: BODIPY TMR-X
SMILES: COc1ccc(cc1)-c1ccc2C=C3C(C)=C(CCC(=O)NCCCCCC(=O)ON4C(=O)CCC4=O)C(C)=[N+]3[B-](F)(F)n12
Compound: BODIPY TR-X
SMILES: F[B-]1(F)n2c(ccc2-c2cccs2)C=C2C=CC(c3ccc(OCC(=O)NCCCCCC(=O)ON4C(=O)CCC4=O)cc3)=[N+]12
Compound: BODIPY 650/665-X
SMILES: [H]C(=C([H])C1=[N+]2C(C=C1)=Cc1ccc(-c3ccc[nH]3)n1[B-]2(F)F)c1ccc(OCC(=O)NCCCCCC(=O)ON2C(=O)CCC2=O)cc1
Compound: C3-thiacarbocyanine
SMILES: [I-].[H]C(=Cc1sc2ccccc2[n+]1CC)C([H])=C1Sc2ccccc2N1CC
Compound: C545T
SMILES: CC1(C)CCN2CCC(C)(C)c3c2c1cc1cc(-c2nc4ccccc4s2)c(=O)oc31
Compound: carbenicillin(2-)
SMILES: [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C([O-])=O)c1ccccc1)C([O-])=O
Compound: C5-indocyanine
SMILES: [I-].[H]C(=C([H])C([H])=C1N(CC)c2ccccc2C1(C)C)C([H])=C([H])C1=[N+](CC)c2ccccc2C1(C)C
Compound: C5-oxacyanine
SMILES: [I-].[H]C(=CC([H])=C1Oc2ccccc2N1CC)C([H])=Cc1oc2ccccc2[n+]1CC
Compound: C7-indocyanine
SMILES: [I-].[H]C(=CC([H])=CC([H])=C1N(CC)c2ccccc2C1(C)C)C=C([H])C1=[N+](CC)c2ccccc2C1(C)C
Compound: C7-oxacyanine
SMILES: [I-].[H]C(=CC([H])=CC([H])=C1Oc2ccccc2N1CC)C=C([H])c1oc2ccccc2[n+]1CC
Compound: calcein
SMILES: OC(=O)CN(CC(O)=O)Cc1cc2c(Oc3cc(O)c(CN(CC(O)=O)CC(O)=O)cc3C22OC(=O)c3ccccc23)cc1O
Compound: calcein red-orange
SMILES: CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)C(CCCCNC(=O)CCC1=[N+]2C(C=C1)=Cc1ccc(-c3ccc[nH]3)n1[B-]2(F)F)C(=O)OCOC(C)=O
Compound: carfecillin(1-)
SMILES: [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C(=O)Oc1ccccc1)c1ccccc1)C([O-])=O
Compound: dansyl chloride
SMILES: ClS(C1=CC=CC2=C1C=CC=C2N(C)C)(=O)=O
Compound: 2-propionyl-6-dimethylaminonaphthalene
SMILES: CCC(=O)c1ccc2cc(ccc2c1)N(C)C
Compound: Fumaricine
SMILES: COc1cc2CCN(C)[C@]3(Cc4ccc5OCOc5c4[C@@H]3O)c2cc1OC
Compound: 6-dimethylamino-2-naphthoic acid
SMILES: CN(C)c1ccc2cc(ccc2c1)C(O)=O
Compound: Goe 6976
SMILES: Cn1c2ccccc2c2c3C(=O)NCc3c3c4ccccc4n(CCC#N)c3c12
Compound: nafcillin(1-)
SMILES: [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(OCC)ccc2ccccc12)C([O-])=O
Compound: nafcillin sodium monohydrate
SMILES: [Na+].[H]O[H].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(OCC)ccc2ccccc12)C([O-])=O
Compound: Funebrine
SMILES: C[C@H]1OC(=O)[C@@H](\N=C\c2ccc(CO)n2[C@H]2[C@H](C)[C@@H](C)OC2=O)[C@@H]1C
Compound: (E,E)-7-hydroxy-6-methylhepta-3,5-dienal
SMILES: C\C(CO)=C/C=C/CC=O
Compound: calcium crimson
SMILES: CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccccc1OCCOc1cc(NS(=O)(=O)c2ccc(c(c2)S([O-])(=O)=O)C2=c3cc4CCC[N+]5=c4c(CCC5)c3Oc3c4CCCN5CCCc(cc23)c45)ccc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O
Compound: ethyl 2-cyanoacetoacetate
SMILES: CCOC(=O)C(C#N)C(C)=O
Compound: ethyl 2-cyanopropionate
SMILES: CCOC(=O)C(C)C#N
Compound: ethyl phenylcyanoacetate
SMILES: CCOC(=O)C(C#N)c1ccccc1
Compound: methyl cyanoacetate
SMILES: COC(=O)CC#N
Compound: Funtumine
SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](N)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: cascade blue
SMILES: CCNc1cc(cc2ccccc12)C(c1ccc(cc1)N(CC)CC)=C1C=CC(C=C1)=[N+](CC)CC
Compound: CBQCA reagent
SMILES: [H]C(=O)c1nc2ccccc2cc1C(=O)c1ccc(cc1)C(O)=O
Compound: BODIPY TR methyl ester
SMILES: COC(=O)COc1ccc(cc1)C1=[N+]2C(C=C1)=Cc1ccc(-c3cccs3)n1[B-]2(F)F
Compound: cellTracker violet BMQC
SMILES: BrCc1cc(=O)oc2c3CCCN4CCCc(cc12)c34
Compound: coumarin 460
SMILES: CCN(CC)c1ccc2c(C)cc(=O)oc2c1
Compound: coumarin 30
SMILES: CCN(CC)c1ccc2c(cc(=O)oc2c1)-c1nc2ccccc2n1C
Compound: coumarin 504
SMILES: CCOC(=O)c1cc2cc3CCCN4CCCc(c34)c2oc1=O
Compound: coumarin 343
SMILES: OC(=O)c1cc2cc3CCCN4CCCc(c34)c2oc1=O
Compound: coumarin 6
SMILES: CCN(CC)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1
Compound: cresyl violet perchlorate
SMILES: [O-]Cl(=O)(=O)=O.Nc1ccc2nc3c(cc(N)c4ccccc34)[o+]c2c1
Compound: DY-615
SMILES: [H]C(=C([H])c1cc([o+]c2cc(N)ccc12)C(C)(C)C)C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O
Compound: DY-630
SMILES: [H]C(=C([H])c1cc([o+]c2cc(ccc12)N(CC)CC)C(C)(C)C)C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O
Compound: DY-631
SMILES: [Na+].[H]C(=C([H])c1cc([o+]c2cc(ccc12)N(CC)CC)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O
Compound: DY-632
SMILES: [Na+].[Na+].[H]C(=C([H])c1cc([o+]c2cc(ccc12)N(CC)CCCS([O-])(=O)=O)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O
Compound: DY-633
SMILES: [Na+].[H]C(=C([H])c1cc([o+]c2cc(ccc12)N(CC)CCCS([O-])(=O)=O)C(C)(C)C)C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O
Compound: DY-634
SMILES: [Na+].[Na+].[Na+].[H]C(=C([H])c1cc([o+]c2cc(ccc12)N(CCCS([O-])(=O)=O)CCCS([O-])(=O)=O)C(C)(C)C)C([H])=C1N(CCCC(O)=O)c2ccc(cc2C1(C)CCCS([O-])(=O)=O)S([O-])(=O)=O
Compound: furazolidone
SMILES: [O-][N+](=O)c1ccc(C=NN2CCOC2=O)o1
Compound: N,N'-bis(2,3-dihydroxybenzoyl)-N''-hexanoyltren
SMILES: CCCCCC(=O)NCCN(CCNC(=O)c1cccc(O)c1O)CCNC(=O)c1cccc(O)c1O
Compound: DY-635
SMILES: [H]C(=C([H])c1cc([o+]c2c3CCCN4CCCc(cc12)c34)C(C)(C)C)C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O
Compound: DY-636
SMILES: [Na+].[H]C(=C([H])c1cc([o+]c2c3CCCN4CCCc(cc12)c34)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O
Compound: DY-650
SMILES: [H]C(=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)C(C)(C)C)C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O
Compound: DY-651
SMILES: [Na+].[H]C(=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O
Compound: 2'-O-methylisoliquiritigenin
SMILES: COc1cc(O)ccc1C(=O)\C=C\c1ccc(O)cc1
Compound: DY-652
SMILES: [Na+].[Na+].[H]C(=C([H])c1cc([o+]c2cc3N(CCCS([O-])(=O)=O)C(C)(C)C=C(C)c3cc12)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O
Compound: furcatin
SMILES: OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](Oc3ccc(CC=C)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O
Compound: naftalofos
SMILES: CCOP(=O)(OCC)ON1C(=O)c2cccc3cccc(C1=O)c23
Compound: amidimidosulfurous acid
SMILES: NS(O)=N
Compound: DY-675
SMILES: [H]C(=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)-c1ccccc1)C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O
Compound: DY-676
SMILES: [Na+].[H]C(=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)-c1ccccc1)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O
Compound: DY-677
SMILES: [Na+].[Na+].[H]C(=C([H])c1cc([o+]c2cc3N(CCCS([O-])(=O)=O)C(C)(C)C=C(C)c3cc12)-c1ccccc1)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O
Compound: DY-678
SMILES: [Na+].[Na+].[Na+].[H]C(=C([H])c1cc([o+]c2cc3N(CCCS([O-])(=O)=O)C(C)(C)C=C(CS([O-])(=O)=O)c3cc12)-c1ccccc1)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O
Compound: Furofoline I
SMILES: Cn1c2ccccc2c(=O)c2c(O)cc3occc3c12
Compound: DY-680
SMILES: [H]C(=C([H])c1cc(c2ccc(cc2[o+]1)N(CC)CC)C(C)(C)C)C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O
Compound: DY-681
SMILES: [Na+].[H]C(=C([H])c1cc(c2ccc(cc2[o+]1)N(CC)CC)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O
Compound: DY-682
SMILES: [Na+].[Na+].[H]C(=C([H])c1cc(c2ccc(cc2[o+]1)N(CC)CCCS([O-])(=O)=O)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O
Compound: DY-700
SMILES: [H]C(=C([H])c1[o+]c2cc(ccc2c(-c2ccccc2)c1C)N(CC)CC)C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O
Compound: DY-701
SMILES: [Na+].[H]C(=C([H])c1[o+]c2cc(ccc2c(-c2ccccc2)c1C)N(CC)CC)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O
Compound: DY-730
SMILES: [H]C(=C([H])C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc(ccc12)N(CC)CC)C(C)(C)C
Compound: DY-731
SMILES: [Na+].[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc(ccc12)N(CC)CC)C(C)(C)C
Compound: DY-732
SMILES: [Na+].[Na+].[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc(ccc12)N(CC)CCCS([O-])(=O)=O)C(C)(C)C
Compound: DY-734
SMILES: [Na+].[Na+].[Na+].[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc(ccc12)N(CCCS([O-])(=O)=O)CCCS([O-])(=O)=O)C(C)(C)C
Compound: DY-750
SMILES: [H]C(=C([H])C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)C(C)(C)C
Compound: DY-751
SMILES: [Na+].[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)C(C)(C)C
Compound: alpha-linolenoyl-CoA
SMILES: CC\C=C/C\C=C/C\C=C/CCCCCCCC(=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: DY-776
SMILES: [Na+].[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)-c1ccccc1
Compound: GDP-tetrafluoroaluminate
SMILES: Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)O[Al-](F)(F)(F)F)[C@@H](O)[C@H]1O
Compound: tetrabutylammonium chloride
SMILES: [Cl-].CCCC[N+](CCCC)(CCCC)CCCC
Compound: Fusaric acid
SMILES: CCCCc1ccc(nc1)C(O)=O
Compound: tetrabutylammonium fluoride
SMILES: [F-].CCCC[N+](CCCC)(CCCC)CCCC
Compound: tetrabutylammonium bromide
SMILES: [Br-].CCCC[N+](CCCC)(CCCC)CCCC
Compound: fulvalene
SMILES: C1=CC(C=C1)=C1C=CC=C1
Compound: perchlorofulvalene
SMILES: ClC1=C(Cl)C(C(Cl)=C1Cl)=C1C(Cl)=C(Cl)C(Cl)=C1Cl
Compound: 2,2'-biimidazole
SMILES: C1=NC(N=C1)=C1N=CC=N1
Compound: fulvene
SMILES: C=C1C=CC=C1
Compound: 12-epi-scalarin
SMILES: [H][C@@]12CC[C@]3(C)[C@]([H])(C[C@@H](OC(C)=O)[C@@]4(C)[C@@]3([H])CC=C3C(=O)O[C@@H](O)[C@]43[H])[C@@]1(C)CCCC2(C)C
Compound: 1,3-dicaffeoylquinic acid
SMILES: O[C@@H]1C[C@](C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H]1O)(OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O
Compound: Fusicoccin H
SMILES: CC(C)C1=C2[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](C)[C@@H]3CC[C@H](CO)\C3=C\[C@@]2(C)CC1
Compound: 2,3,4,5-tetramethylfulvene
SMILES: CC1=C(C)C(=C)C(C)=C1C
Compound: 6-dimethylamino-2,5-diazafulvene
SMILES: CN(C)C=C1N=CC=N1
Compound: Cy3B dye NHS ester
SMILES: CC1(C)c2cc(CC(=O)ON3C(=O)CCC3=O)ccc2N2CCC3OC4CC[N+]5=C(C4=CC3=C12)C(C)(C)c1cc(ccc51)S([O-])(=O)=O
Compound: dabcyl SE dye
SMILES: CN(C)c1ccc(cc1)N=Nc1ccc(cc1)C(=O)ON1C(=O)CCC1=O
Compound: DAF-FM dye
SMILES: CNc1ccc(c(C(O)=O)c1N)-c1c2cc(F)c(O)cc2oc2cc(=O)c(F)cc12