MonarchInit/C3PO huggingface dataset:
Compound: monodansylcadaverine
SMILES: C=12C=CC=C(C1C=CC=C2N(C)C)S(NCCCCCN)(=O)=O
Compound: dapoxyl (2-aminoethyl)sulfonamide
SMILES: CN(C)c1ccc(cc1)-c1cnc(o1)-c1ccc(cc1)S(=O)(=O)NCCN
Compound: chlorphenamine
SMILES: CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1
Compound: 4-(dicyanomethylene)-2-methyl-6-(4-(dimethylamino)styryl)-4H-pyran
SMILES: [H]C(=C([H])c1ccc(cc1)N(C)C)C1=CC(C=C(C)O1)=C(C#N)C#N
Compound: 1,3-dichloro-7-hydroxy-9,9-dimethyl-9H-acridin-2-one
SMILES: CC1(C)c2cc(O)ccc2N=C2C=C(Cl)C(=O)C(Cl)=C12
Compound: levochlorpheniramine
SMILES: CN(C)CC[C@H](c1ccc(Cl)cc1)c1ccccn1
Compound: di-8-ANEPPS dye
SMILES: [H]C(=C([H])c1cccc2c(cccc12)N(CCCCCCCC)CCCCCCCC)c1cc[n+](CCCS([O-])(=O)=O)cc1
Compound: carindacillin
SMILES: [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C(=O)Oc1ccc2CCCc2c1)c1ccccc1)C(O)=O
Compound: carindacillin(1-)
SMILES: [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C(=O)Oc1ccc2CCCc2c1)c1ccccc1)C([O-])=O
Compound: dicloxacillin(1-)
SMILES: [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1c(Cl)cccc1Cl)C([O-])=O
Compound: tetracarbonylbis(hexamethylphosphorous triamide)molybdenum
SMILES: CN(C)[P-](N(C)C)(N(C)C)[Mo++](C#[O])(C#[O])(C#[O])(C#[O])[P-](N(C)C)(N(C)C)N(C)C
Compound: dicloxacillin sodium monohydrate
SMILES: [Na+].[H]O[H].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1c(Cl)cccc1Cl)C([O-])=O
Compound: fustin
SMILES: OC1C(OC2=C(C=CC(O)=C2)C1=O)C1=CC=C(O)C(O)=C1
Compound: 6-decylubiquinone
SMILES: CCCCCCCCCCC1=C(C)C(=O)C(OC)=C(OC)C1=O
Compound: 6-decylubiquinol
SMILES: CCCCCCCCCCc1c(C)c(O)c(OC)c(OC)c1O
Compound: taurohyocholic acid
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=O)NCCS(O)(=O)=O
Compound: hyodeoxycholic acid
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O
Compound: 4-(4-dihexadecylaminostyryl)-N-methylpyridium iodide
SMILES: [I-].[H]C(=C([H])c1cc[n+](C)cc1)c1ccc(cc1)N(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC
Compound: amorpha-4,11-diene
SMILES: [H][C@@]12CCC(C)=C[C@]1([H])[C@@H](CC[C@H]2C)C(C)=C
Compound: dilC18(5) dye
SMILES: [O-]Cl(=O)(=O)=O.[H]C(=C([H])C([H])=C1N(CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C)C([H])=C([H])C1=[N+](CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C
Compound: dilC18(3) dye
SMILES: [O-]Cl(=O)(=O)=O.[H]C(=C([H])C1=[N+](CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C)C([H])=C1N(CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C
Compound: Futoquinol
SMILES: COC1=CC(=O)C(CC=C)=CC1(OC)C(\C)=C\c1ccc2OCOc2c1
Compound: murideoxycholic acid
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O
Compound: glycochenodeoxycholic acid 7-sulfate
SMILES: [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@@H](C2)OS(O)(=O)=O)[C@H](C)CCC(=O)NCC(O)=O
Compound: diOC18(3) dye
SMILES: [O-]Cl(=O)(=O)=O.[H]C(=C([H])c1oc2ccccc2[n+]1CCCCCCCCCCCCCCCCCC)C([H])=C1Oc2ccccc2N1CCCCCCCCCCCCCCCCCC
Compound: diIC18(7) dye
SMILES: [I-].[H]C(=C([H])C([H])=C([H])C1=[N+](CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C)C([H])=C([H])C([H])=C1N(CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C
Compound: DRAQ5 dye
SMILES: CN(C)CCNc1ccc(O)c2C(=O)c3c(NCCN(C)C)ccc(O)c3C(=O)c12
Compound: flucloxacillin(1-)
SMILES: [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1c(F)cccc1Cl)C([O-])=O
Compound: DY-480XL
SMILES: [H]C(=C([H])c1cc2ccc(cc2oc1=O)N(CC)CC)c1ccc(c[n+]1CCCCCC(O)=O)S([O-])(=O)=O
Compound: DY-485XL
SMILES: CCN(CCCCCC(O)=O)c1ccc2cc(-c3cc[n+](CCCS([O-])(=O)=O)cc3)c(=O)oc2c1
Compound: flucloxacillin sodium monohydrate
SMILES: [Na+].[H]O[H].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1c(F)cccc1Cl)C([O-])=O
Compound: DY-520XL
SMILES: [H]C(=C([H])c1cc2ccc(cc2oc1=O)N(CC)CC)c1cc[n+](CCCCCC(O)=O)cc1S([O-])(=O)=O
Compound: 2-(5'-chloro-2'-phosphoryloxyphenyl)-6-chloro-4-(3H)-quinazolinone
SMILES: OP(O)(=O)Oc1ccc(Cl)cc1-c1nc(=O)c2cc(Cl)ccc2[nH]1
Compound: 7-methyl-3-oxooct-6-enoyl-CoA
SMILES: CC(C)=CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: 1L-1-O-(indol-3-yl)acetyl-myo-inositol
SMILES: O[C@H]1[C@H](O)[C@H](O)[C@H](OC(=O)Cc2c[nH]c3ccccc23)[C@@H](O)[C@@H]1O
Compound: 2-oxo-1,2-dihydroquinoline-4-carboxylic acid
SMILES: OC(=O)c1cc(=O)[nH]c2ccccc12
Compound: 7-methyl-3-oxooct-6-enoic acid
SMILES: CC(C)=CCCC(=O)CC(O)=O
Compound: 2,4',7-trihydroxyisoflavanone
SMILES: OC1Oc2cc(O)ccc2C(=O)C1c1ccc(O)cc1
Compound: 2,3,5,6-tetrachlorophenol
SMILES: Oc1c(Cl)c(Cl)cc(Cl)c1Cl
Compound: (24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-CoA
SMILES: [H][C@@](C)(CC[C@@H](O)[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C
Compound: benzyl acetate
SMILES: CC(=O)OCC1=CC=CC=C1
Compound: phenylacetone
SMILES: CC(=O)Cc1ccccc1
Compound: elephantin
SMILES: CC(C)=CC(=O)O[C@H]1CC2=C[C@@H](C[C@@]3(C)O[C@@H]3[C@H]3OC(=O)C(=C)[C@H]13)OC2=O
Compound: eosin YS dye
SMILES: [Na+].[Na+].[O-]C(=O)c1ccccc1-c1c2cc(Br)c([O-])c(Br)c2oc2c(Br)c(=O)c(Br)cc12
Compound: ER-Tracke Blue-White DPX dye
SMILES: CN(C)c1ccc(cc1)-c1cnc(o1)-c1ccc(cc1)S(=O)(=O)NCCNC(=O)c1c(F)c(F)c(F)c(F)c1F
Compound: ethidium homodimer
SMILES: [H+].[H+].[Cl-].[Cl-].[Cl-].[Cl-].Cc1[n+](CCCNCCNCCC[n+]2c(-c3ccccc3)c3cc(N)ccc3c3ccc(N)cc23)c2cc(N)ccc2c2ccc(N)cc12
Compound: N-acetylphosphinothricin
SMILES: CC(=O)NC(CCP(C)(O)=O)C(O)=O
Compound: hetacillin(1-)
SMILES: [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2N1C(=O)[C@H](NC1(C)C)c1ccccc1)C([O-])=O
Compound: GA
SMILES: Cc1cccc(C)c1NC(=O)c1ccc(NC(=O)CN)cc1
Compound: metampicillin
SMILES: [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N=C)c1ccccc1)C(O)=O
Compound: metampicillin(1-)
SMILES: [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N=C)c1ccccc1)C([O-])=O
Compound: metampicillin sodium
SMILES: [Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N=C)c1ccccc1)C([O-])=O
Compound: methicillin(1-)
SMILES: [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(OC)cccc1OC)C([O-])=O
Compound: methicillin sodium
SMILES: [Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(OC)cccc1OC)C([O-])=O
Compound: mezlocillin(1-)
SMILES: [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(C1=O)S(C)(=O)=O)c1ccccc1)C([O-])=O
Compound: mezlocillin sodium
SMILES: [Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(C1=O)S(C)(=O)=O)c1ccccc1)C([O-])=O
Compound: mezlocillin sodium monohydrate
SMILES: [Na+].[H]O[H].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(C1=O)S(C)(=O)=O)c1ccccc1)C([O-])=O
Compound: 3,5-dihydroxybiphenyl
SMILES: Oc1cc(O)cc(c1)-c1ccccc1
Compound: senecionine N-oxide
SMILES: [H]\C(C)=C1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@]([H])(OC1=O)[C@@]23[H]
Compound: ethyl eosin
SMILES: [K+].CCOC(=O)c1ccccc1-c1c2cc(Br)c([O-])c(Br)c2oc2c(Br)c(=O)c(Br)cc12
Compound: parbenate
SMILES: CCOC(=O)c1ccc(cc1)N(C)C
Compound: EVOblue-30 dye
SMILES: CCN(CCCS([O-])(=O)=O)c1ccc2nc3ccc(cc3oc2c1)=[N+](C)CCC(O)=O
Compound: all-trans-13,14-dihydroretinol
SMILES: CC(CCO)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C
Compound: gibberellin A3 O-beta-D-glucoside
SMILES: [H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C[C@@]21OC3=O
Compound: FM 1-43 dye
SMILES: [Br-].[Br-].[H]C(=Cc1cc[n+](CCC[N+](CC)(CC)CC)cc1)c1ccc(cc1)N(CCCC)CCCC
Compound: FM 4-64 dye
SMILES: [Br-].[Br-].CCCCN(CCCC)c1ccc(C=CC=CC=Cc2cc[n+](CCC[N+](CC)(CC)CC)cc2)cc1
Compound: N-acetyl-D-hexosamine 1-phosphate
SMILES: CC(=O)NC1C(O)C(O)C(CO)OC1OP(O)(O)=O
Compound: fura red
SMILES: [H]C(c1cc2cc(OCCOc3cc(C)ccc3N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)c(cc2o1)N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)=C1NC(=S)NC1=O
Compound: fura-2 dye
SMILES: [K+].[K+].[K+].[K+].[K+].[O-]C(=O)CN(CC([O-])=O)c1ccccc1OCCOc1cc2cc(oc2cc1N(CC([O-])=O)CC([O-])=O)C1=NCC(O1)C([O-])=O
Compound: flufenamate
SMILES: [O-]C(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F
Compound: pibenzimol
SMILES: CN1CCN(CC1)c1ccc2nc([nH]c2c1)-c1ccc2nc([nH]c2c1)-c1ccc(O)cc1
Compound: pyranine
SMILES: [Na+].[Na+].[Na+].Oc1cc(c2ccc3c(cc(c4ccc1c2c34)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O
Compound: Indo-1 dye
SMILES: Cc1ccc(N(CC(O)=O)CC(O)=O)c(OCCOc2cc(ccc2N(CC(O)=O)CC(O)=O)-c2cc3ccc(cc3[nH]2)C(O)=O)c1
Compound: glyceollin III
SMILES: [H][C@@]12Oc3cc(O)ccc3[C@]1(O)COc1cc3O[C@@H](Cc3cc21)C(C)=C
Compound: 3-chloroperbenzoic acid
SMILES: OOC(=O)c1cccc(Cl)c1
Compound: N-methylmorpholine N-oxide
SMILES: [N+]1(CCOCC1)(C)[O-]
Compound: 1,1',3,3'-tetraethyl-5,5',6,6'-tetrachloroimidacarbocyanine iodide
SMILES: [I-].[H]C(=CC([H])=C1N(CC)c2cc(Cl)c(Cl)cc2N1CC)c1n(CC)c2cc(Cl)c(Cl)cc2[n+]1CC
Compound: JOJO-1 dye
SMILES: [I-].[I-].[I-].[I-].[H]C(c1nc2[n+](C)cccc2o1)=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(=C([H])c3nc4[n+](C)cccc4o3)c3ccccc23)c2ccccc12
Compound: almotriptan
SMILES: CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12
Compound: exciton
SMILES: [O-]Cl(=O)(=O)=O.[H]C(C=C([H])c1ccc(cc1)N(C)C)=Cc1sc2ccccc2[n+]1CC
Compound: LDS 751 dye
SMILES: [O-]Cl(=O)(=O)=O.[H]C(C=C([H])c1ccc2cc(ccc2[n+]1CC)N(C)C)=Cc1ccc(cc1)N(C)C
Compound: lissamine rhodamine
SMILES: [Na+].CCN(CC)C1=CC2=[O+]C3=C(C=CC(=C3)N(CC)CC)C(=C2C=C1)C1=C(C=C(C=C1)S([O-])(=O)=O)S([O-])(=O)=O
Compound: biotin-valyl-alanyl-aspartyl-fluoromethyl ketone
SMILES: [H][C@]12CS[C@@H](CCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)CF)[C@@]1([H])NC(=O)N2
Compound: 4-(butylamino)benzoic acid
SMILES: CCCCNc1ccc(cc1)C(O)=O
Compound: LoLo-1 dye
SMILES: [I-].[I-].[I-].[I-].[H]C(c1nc2[n+](C)cc(Br)cc2s1)=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(=C([H])c3nc4[n+](C)cc(Br)cc4s3)c3ccccc23)c2ccccc12
Compound: dutasteride
SMILES: C=1C(N[C@]2([C@@](C1)(C)[C@]3(CC[C@@]4([C@](CC[C@]4([C@]3([H])CC2)[H])(C(=O)NC5=CC(=CC=C5C(F)(F)F)C(F)(F)F)[H])C)[H])[H])=O
Compound: lucifer yellow dye
SMILES: [Li+].[Li+].NNC(=O)N1C(=O)c2cc(cc3c(N)c(cc(C1=O)c23)S([O-])(=O)=O)S([O-])(=O)=O
Compound: (R)-fenfluramine
SMILES: CCN[C@H](C)Cc1cccc(c1)C(F)(F)F
Compound: lucifer yellow carbohydrazide dye
SMILES: [Li+].[Li+].NNC(=O)NN1C(=O)c2cc(cc3c(N)c(cc(C1=O)c23)S([O-])(=O)=O)S([O-])(=O)=O
Compound: fluorescein bis-arsenide
SMILES: OC(=O)c1ccccc1-c1c2ccc(O)c([As]3SCCS3)c2oc2c([As]3SCCS3)c(=O)ccc12
Compound: resorufin bis-arsenide
SMILES: Oc1ccc2nc3ccc(=O)c([As]4SCCS4)c3oc2c1[As]1SCCS1
Compound: DND-167 dye
SMILES: C1CN(CCO1)Cc1c2ccccc2c(CN2CCOCC2)c2ccccc12
Compound: DND-192 dye
SMILES: CN(C)Cc1c2ccccc2c(CN(C)C)c2ccccc12
Compound: DND-153 dye
SMILES: CN(C)CCNc1ccc2c3nc4ccccc4n3c(=O)c3cccc1c23
Compound: DND-160 dye
SMILES: CN(C)CCNC(=O)COc1ccc(cc1)-c1ncc(o1)-c1ccncc1
Compound: N,N'-Bis(2-(dimethylamino)ethyl)-9,10-anthracenebis(methylamine)
SMILES: CN(C)CCNCc1c2ccccc2c(CNCCN(C)C)c2ccccc12
Compound: DND-22 dye
SMILES: Cl.Cl.Cl.Cl.CN(C)CCNCc1c2ccccc2c(CNCCN(C)C)c2ccccc12
Compound: DND-26 dye
SMILES: CN(C)CCNC(=O)CCC1=[N+]2C(C=C1)=Cc1c(C)cc(C)n1[B-]2(F)F
Compound: DND-99 dye
SMILES: CN(C)CCNC(=O)CCC1=[N+]2C(C=C1)=Cc1ccc(-c3ccc[nH]3)n1[B-]2(F)F
Compound: HCK-123 dye
SMILES: CN(C)CCNC(=O)CCCCCNc1ccc([N+]([O-])=O)c2nonc12
Compound: 3-(benzothiazol-2-yl)-7-(diethylamino)-2-oxo-2H-1-benzopyran-4-carbonitrile
SMILES: CCN(CC)c1ccc2c(C#N)c(-c3nc4ccccc4s3)c(=O)oc2c1
Compound: 3-(5-chlorobenzoxazol-2-yl)-7-diethylaminocoumarin
SMILES: CCN(CC)c1ccc2cc(-c3nc4cc(Cl)ccc4o3)c(=O)oc2c1
Compound: magnesium green
SMILES: [K+].[K+].[K+].[K+].[K+].[O-]C(=O)COc1cc(NC(=O)c2ccc3c(c2)C(=O)OC32c3cc(Cl)c([O-])cc3Oc3cc([O-])c(Cl)cc23)ccc1N(CC([O-])=O)CC([O-])=O
Compound: malachite green isothiocyanate
SMILES: [O-]Cl(=O)(=O)=O.CN(C)c1ccc(cc1)C(c1ccc(cc1)N=C=S)=C1C=CC(C=C1)=[N+](C)C
Compound: digitoxigenin 3-O-[beta-D-glucosyl-(1->4)-alpha-L-acofrioside]
SMILES: [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OC)[C@H]1O
Compound: (6,8-difluoro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetic acid
SMILES: Cc1c(CC(O)=O)c(=O)oc2c(F)c(O)c(F)cc12
Compound: marina blue dye
SMILES: Cc1c(CC(=O)NN)c(=O)oc2c(F)c(O)c(F)cc12
Compound: (-)-glyceollin II
SMILES: [H][C@@]12Oc3cc(O)ccc3[C@]1(O)COc1cc3OC(C)(C)C=Cc3cc21
Compound: merocyanine 540
SMILES: [Na+].[H]C(=CC([H])=C1Oc2ccccc2N1CCCS([O-])(=O)=O)C([H])=C1C(=O)N(CCCC)C(=S)N(CCCC)C1=O
Compound: mitoTracker Deep Red 633
SMILES: [Cl-].[H]C(C=C([H])C1=[N+](C)c2ccccc2C1(C)C)=CC([H])=C1N(Cc2ccc(CCl)cc2)c2ccccc2C1(C)C
Compound: oxacillin(1-)
SMILES: [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1ccccc1)C([O-])=O
Compound: mitoTracker Green FM
SMILES: [Cl-].[H]C(=Cc1n(-c2ccc(CCl)cc2)c2cc(Cl)c(Cl)cc2[n+]1-c1ccc(CCl)cc1)C([H])=C1Oc2ccccc2N1C
Compound: oxacillin sodium
SMILES: [Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1ccccc1)C([O-])=O
Compound: 4-O-phosphohygromycin B
SMILES: CN[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@@]4(O[C@H](C(N)CO)[C@H](O)[C@H](O)[C@H]4O)O[C@H]23)[C@@H]1OP(O)(O)=O
Compound: benzylpenicillin clemizole
SMILES: Clc1ccc(Cn2c(C[NH+]3CCCC3)nc3ccccc23)cc1.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)Cc1ccccc1)C([O-])=O
Compound: (R)-nomifensine
SMILES: CN1C[C@H](c2ccccc2)c2cccc(N)c2C1
Compound: 3,5-di-O-caffeoyl-muco-quinic acid
SMILES: O[C@H]1[C@@H](C[C@@](O)(C[C@@H]1OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O)OC(=O)\C=C\c1ccc(O)c(O)c1
Compound: clemizole
SMILES: Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc23)cc1
Compound: squaric acid
SMILES: Oc1c(O)c(=O)c1=O
Compound: pyrrolidinium ion
SMILES: C1CC[NH2+]C1
Compound: clemizole(1+)
SMILES: Clc1ccc(Cn2c(C[NH+]3CCCC3)nc3ccccc23)cc1
Compound: benethamine
SMILES: C(Cc1ccccc1)NCc1ccccc1
Compound: benethamine(1+)
SMILES: [H][N+]([H])(CCc1ccccc1)Cc1ccccc1
Compound: benzylpenicillin benethamine
SMILES: [H][N+]([H])(CCc1ccccc1)Cc1ccccc1.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)Cc1ccccc1)C([O-])=O
Compound: 2-diethylaminoethanol
SMILES: CCN(CC)CCO
Compound: benzylpenicillin procaine
SMILES: [H+].CCN(CC)CCOC(=O)c1ccc(N)cc1.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)Cc1ccccc1)C([O-])=O
Compound: mitoTracker Orange
SMILES: [Cl-].CN(C)c1ccc2c(-c3ccc(CCl)cc3)c3ccc(cc3oc2c1)=[N+](C)C
Compound: mitoTracker Red
SMILES: [Cl-].ClCc1ccc(cc1)C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34
Compound: monochlorobimane
SMILES: Cc1c(C)c(=O)n2n1c(CCl)c(C)c2=O
Compound: N,N-bis(2,4,6-trimethylphenyl)-3,4:9,10-perylenebis(dicarboximide)
SMILES: Cc1cc(C)c(c(C)c1)-n1c(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)c1=O)c46)c(=O)n(-c1c(C)cc(C)cc1C)c5=O
Compound: procaine(1+)
SMILES: [H+].CCN(CC)CCOC(=O)c1ccc(N)cc1
Compound: 7-nitrobenzoxadiazole-6-aminohexanoic acid
SMILES: OC(=O)CCCCCNc1ccc([N+]([O-])=O)c2nonc12
Compound: nile blue A
SMILES: [Cl-].CCN(CC)c1ccc2nc3c(cc(N)c4ccccc34)[o+]c2c1
Compound: nile blue perchlorate
SMILES: [O-]Cl(=O)(=O)=O.CCN(CC)c1ccc2nc3c(cc(N)c4ccccc34)[o+]c2c1
Compound: hydrabamine
SMILES: [H][C@@]12CCc3cc(ccc3[C@@]1(C)CCC[C@@]2(C)CNCCNC[C@]1(C)CCC[C@]2(C)c3ccc(cc3CC[C@@]12[H])C(C)C)C(C)C
Compound: hydrabamine dihydrochloride
SMILES: Cl.Cl.[H][C@@]12CCc3cc(ccc3[C@@]1(C)CCC[C@@]2(C)CNCCNC[C@]1(C)CCC[C@]2(C)c3ccc(cc3CC[C@@]12[H])C(C)C)C(C)C
Compound: nile blue(1+)
SMILES: CCN(CC)c1ccc2nc3c(cc(N)c4ccccc34)[o+]c2c1
Compound: nile red
SMILES: C=12C=CC(=CC1OC=3C(=N2)C4=C(C(C3)=O)C=CC=C4)N(CC)CC
Compound: hydrabamine(1+)
SMILES: [H][N+]([H])(CCNC[C@]1(C)CCC[C@]2(C)c3ccc(cc3CC[C@@]12[H])C(C)C)C[C@]1(C)CCC[C@]2(C)c3ccc(cc3CC[C@@]12[H])C(C)C
Compound: hydrabamine(2+)
SMILES: [H][N+]([H])(CC[N+]([H])([H])C[C@]1(C)CCC[C@]2(C)c3ccc(cc3CC[C@@]12[H])C(C)C)C[C@]1(C)CCC[C@]2(C)c3ccc(cc3CC[C@@]12[H])C(C)C
Compound: nilotinib
SMILES: Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)cc(c1)C(F)(F)F
Compound: phenoxymethylpenicillin hydrabamine
SMILES: [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COc1ccccc1)C([O-])=O.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COc1ccccc1)C([O-])=O.[H][N+]([H])(CC[N+]([H])([H])C[C@]1(C)CCC[C@]2(C)c3ccc(cc3CC[C@@]12[H])C(C)C)C[C@]1(C)CCC[C@]2(C)c3ccc(cc3CC[C@@]12[H])C(C)C
Compound: NIR-1 dye
SMILES: [K+].[K+].[H]C(=CC([H])=CC([H])=C1N(CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O)C=C([H])C1=[N+](CC)c2ccc3c(cc(cc3c2C1(C)C)S([O-])(=O)=O)S([O-])(=O)=O
Compound: NIR-2 dye
SMILES: [K+].[K+].[H]C(C=C([H])C1=[N+](CC)c2ccc3c(cc(cc3c2C1(C)C)S([O-])(=O)=O)S([O-])(=O)=O)=CC([H])=C1N(CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O
Compound: NIR-3 dye
SMILES: [K+].[K+].[H]C(=CC([H])=CC([H])=C1N(CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O)C=C([H])C1=[N+](CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O
Compound: NIR-4 dye
SMILES: [K+].[K+].[H]C(C=C([H])C1=[N+](CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O)=CC([H])=C1N(CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O
Compound: octaethylporphyrin
SMILES: CCc1c(CC)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC)c5CC)c(CC)c4CC)c(CC)c3CC
Compound: 2-bromoporphyrin
SMILES: Brc1cc2cc3ccc(cc4ccc(cc5ccc(cc1[nH]2)n5)[nH]4)n3
Compound: oxazine-750
SMILES: CCNc1cc2[o+]c3c4CCCN5CCCc(cc3nc2c2ccccc12)c45
Compound: oxazine-1
SMILES: CCN(CC)c1ccc2nc3ccc(cc3[o+]c2c1)N(CC)CC
Compound: 10-bromoporphyrin
SMILES: Brc1c2ccc(cc3ccc(cc4ccc(cc5ccc1[nH]5)n4)[nH]3)n2
Compound: oxazine-1 perchlorate
SMILES: [O-]Cl(=O)(=O)=O.CCN(CC)c1ccc2nc3ccc(cc3[o+]c2c1)N(CC)CC
Compound: NIR-820 dye
SMILES: [H+].[H]C(=C([H])C1=[N+](CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O)C1=C(Cl)C(CCC1)=C([H])C([H])=C1N(CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O
Compound: 5,10-diborylporphyrin
SMILES: Bc1c2ccc(n2)c(B)c2ccc(cc3ccc(cc4ccc1[nH]4)n3)[nH]2
Compound: oxazine-170
SMILES: [O-]Cl(=O)(=O)=O.CCNc1cc2[o+]c3cc(N(C)CC)c(C)cc3nc2c2ccccc12
Compound: 5-borylporphyrin
SMILES: Bc1c2ccc(cc3ccc(cc4ccc(cc5ccc1[nH]5)n4)[nH]3)n2
Compound: palladium(II) octaethylporphyrinketone
SMILES: C=1C=2C(=C(C=3N2[Pd]45N=6C(=CC=7N4C(C3)=C(C7CC)CC)C(C(C6C=C8N5C1C(=C8CC)CC)=O)(CC)CC)CC)CC
Compound: palladium(II)-5,10,15,20-tetrakis-(2,3,4,5,6-pentafluorphenyl)-porphyrin
SMILES: Fc1c(F)c(F)c(c(F)c1F)C1=C2C=CC3=[N]2[Pd]24n5c1ccc5C(c1c(F)c(F)c(F)c(F)c1F)=C1C=CC(C(c5c(F)c(F)c(F)c(F)c5F)=c5ccc(=C3c3c(F)c(F)c(F)c(F)c3F)n25)=[N]41
Compound: 2-borylporphyrin
SMILES: Bc1cc2cc3ccc(cc4ccc(cc5ccc(cc1[nH]2)n5)[nH]4)n3
Compound: 5,10,15,20-tetraborylporphyrin
SMILES: Bc1c2ccc(n2)c(B)c2ccc([nH]2)c(B)c2ccc(n2)c(B)c2ccc1[nH]2
Compound: pinacyanol iodide
SMILES: [I-].[H]C(=CC([H])=C1C=Cc2ccccc2N1CC)c1ccc2ccccc2[n+]1CC
Compound: PoPo-1
SMILES: [I-].[I-].[I-].[I-].[H]C(=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(C=C2)=C([H])c2oc3ccccc3[n+]2C)C=C1)c1oc2ccccc2[n+]1C
Compound: PoPo-3
SMILES: [I-].[I-].[I-].[I-].[H]C(=C([H])c1oc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(C=C2)=C([H])C([H])=C([H])c2oc3ccccc3[n+]2C)C=C1
Compound: (2R)-homocitric acid
SMILES: OC(=O)CC[C@@](O)(CC(O)=O)C(O)=O
Compound: UDP-2-acetamido-2,6-dideoxy-beta-L-arabino-hex-4-ulose
SMILES: C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)C1=O
Compound: epi-cedrol
SMILES: [H][C@@]12CC[C@@H](C)[C@@]11CC[C@](C)(O)[C@H](C1)C2(C)C
Compound: (3S)-11-cis-3-hydroxyretinal
SMILES: CC(/C=C\C=C(C)\C=C\C1=C(C)C[C@H](O)CC1(C)C)=C\C=O
Compound: (3R)-all-trans-3-hydroxyretinal
SMILES: [H]C(=O)\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C
Compound: (3S)-all-trans-3-hydroxyretinal
SMILES: [H]C(=O)\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C[C@H](O)CC1(C)C
Compound: POPOP
SMILES: c1ccc(cc1)-c1cnc(o1)-c1ccc(cc1)-c1ncc(o1)-c1ccccc1
Compound: Po-Pro-1
SMILES: [I-].[I-].[H]C(=C1C=CN(CCC[N+](C)(C)C)C=C1)c1oc2ccccc2[n+]1C
Compound: Po-Pro-3
SMILES: [I-].[I-].[H]C(=C([H])c1oc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)C)C=C1
Compound: p-quaterphenyl
SMILES: c1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)-c1ccccc1
Compound: 1,4-diphenylbenzene
SMILES: c1ccc(cc1)-c1ccc(cc1)-c1ccccc1
Compound: platinum(II) octaethylporphyrin
SMILES: CCC1=C(CC)C2=[N]3C1=Cc1c(CC)c(CC)c4C=C5C(CC)=C(CC)C6=[N]5[Pt]3(n14)n1c(=C2)c(CC)c(CC)c1=C6
Compound: phenoxenium
SMILES: [O+]c1ccccc1
Compound: platinum(II) octaethylporphyrin ketone
SMILES: CCC1=C(CC)C2=[N]3C1=Cc1c(CC)c(CC)c4C=C5[N]6=C(C=c7c(CC)c(CC)c(=C2)n7[Pt]36n14)C(=O)C5(CC)CC
Compound: platinum(II) 5,10,15,20-tetrakis-(2,3,4,5,6-pentafluorophenyl)porphyrin
SMILES: Fc1c(F)c(F)c(c(F)c1F)C1=C2C=CC3=[N]2[Pt]24n5c1ccc5C(c1c(F)c(F)c(F)c(F)c1F)=C1C=CC(C(c5c(F)c(F)c(F)c(F)c5F)=c5ccc(=C3c3c(F)c(F)c(F)c(F)c3F)n25)=[N]41
Compound: QPYMe2 fluorescent dye
SMILES: CN(C)c1n2ccc(cc2c2cc(cc[n+]12)-c1cc[n+](C)cc1)-c1cc[n+](C)cc1
Compound: quinine sulfate
SMILES: [H+].[H+].[O-]S([O-])(=O)=O.[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)c1ccnc2ccc(OC)cc12.[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)c1ccnc2ccc(OC)cc12
Compound: quinine sulfate dihydrate
SMILES: [H+].[H+].O.O.[O-]S([O-])(=O)=O.[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)c1ccnc2ccc(OC)cc12.[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)c1ccnc2ccc(OC)cc12
Compound: QSY21 succinimidyl ester
SMILES: [Cl-].O=C1CCC(=O)N1OC(=O)C1CCN(CC1)S(=O)(=O)c1ccccc1C1=c2ccc(cc2Oc2cc(ccc12)N1Cc2ccccc2C1)=[N+]1Cc2ccccc2C1
Compound: QSY35 succinimidyl ester
SMILES: [O-][N+](=O)c1ccc(Nc2ccc(CC(=O)ON3C(=O)CCC3=O)cc2)c2nonc12
Compound: QSY7 succinimidyl ester
SMILES: [Cl-].CN(c1ccccc1)c1ccc2c(-c3ccccc3S(=O)(=O)N3CCC(CC3)C(=O)ON3C(=O)CCC3=O)c3ccc(cc3oc2c1)=[N+](C)c1ccccc1
Compound: QSY9 succinimidyl ester
SMILES: [H+].[H+].[Cl-].CN(c1ccc(cc1)S([O-])(=O)=O)c1ccc2c(-c3ccccc3S(=O)(=O)N3CCC(CC3)C(=O)ON3C(=O)CCC3=O)c3ccc(cc3oc2c1)=[N+](C)c1ccc(cc1)S([O-])(=O)=O
Compound: rhod-2 dye
SMILES: [Br-].CN(C)c1ccc2c(-c3ccc(N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)c(OCCOc4cc(C)ccc4N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)c3)c3ccc(cc3oc2c1)=[N+](C)C
Compound: rose bengal
SMILES: [K+].[K+].[O-]C(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c([O-])c(I)c2oc2c(I)c(=O)c(I)cc12
Compound: sodium-binding benzofuran isophthalate
SMILES: COc1cc2cc(oc2cc1N1CCOCCOCCN(CCOCC1)c1cc2oc(cc2cc1OC)-c1ccc(cc1C(O)=O)C(O)=O)-c1ccc(cc1C(O)=O)C(O)=O
Compound: SNIR1 dye
SMILES: [K+].CC[N+]1=C(/C=C/C=C/C=C2\N(C)c3ccc(NC(=O)CI)cc3C2(C)C)C(C)(C)c2c1ccc1c(cc(cc21)S([O-])(=O)=O)S([O-])(=O)=O
Compound: SNIR2 dye
SMILES: [K+].CC[N+]1=C(/C=C/C=C/C=C/C=C2\N(C)c3ccc(NC(=O)CI)cc3C2(C)C)C(C)(C)c2c1ccc1c(cc(cc21)S([O-])(=O)=O)S([O-])(=O)=O
Compound: SNIR3 dye
SMILES: [K+].[K+].CN1c2ccc(NC(=O)CI)cc2C(C)(C)\C1=C\C=C\C=C\C1=[N+](CCS([O-])(=O)=O)c2ccc3c(cc(cc3c2C1(C)C)S([O-])(=O)=O)S([O-])(=O)=O
Compound: SNIR4 dye
SMILES: [K+].[K+].CN1c2ccc(NC(=O)CI)cc2C(C)(C)\C1=C\C=C\C=C\C=C\C1=[N+](CCS([O-])(=O)=O)c2ccc3c(cc(cc3c2C1(C)C)S([O-])(=O)=O)S([O-])(=O)=O
Compound: N(4)-{alpha-D-mannosyl-(1->6)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)]-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](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]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[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: sodium green
SMILES: C[N+](C)(C)C.C[N+](C)(C)C.C[N+](C)(C)C.C[N+](C)(C)C.COc1cc(N2CCOCCOCCN(CCOCC2)c2cc(OC)c(NC(=O)c3ccc(c(c3)C([O-])=O)-c3c4cc(Cl)c([O-])cc4oc4cc(=O)c(Cl)cc34)cc2OC)c(OC)cc1NC(=O)c1ccc(c(c1)C([O-])=O)-c1c2cc(Cl)c([O-])cc2oc2cc(=O)c(Cl)cc12
Compound: squarylium dye III
SMILES: CN(C)c1ccc(cc1)C1=C([O-])C(C1=O)=C1C=CC(C=C1)=[N+](C)C
Compound: carbocyanin DBTC
SMILES: [Br-].[H]C(=C(C)C([H])=C1Sc2ccc3ccccc3c2N1CC)c1sc2ccc3ccccc3c2[n+]1CC
Compound: sulforhodamine 101
SMILES: OS(=O)(=O)c1cc(ccc1-c1c2cc3CCCN4CCCc(c34)c2[o+]c2c3CCCN4CCCc(cc12)c34)S([O-])(=O)=O
Compound: sulforhodamine G
SMILES: [Na+].CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c3ccc(cc3S([O-])(=O)=O)S([O-])(=O)=O)c2cc1C
Compound: terrylendiimide
SMILES: CC(C)c1cccc(C(C)C)c1-n1c(=O)c2ccc3c4ccc5c6ccc7c8c(ccc(c9ccc(c%10ccc(c2c3%10)c1=O)c4c59)c68)c(=O)n(-c1c(cccc1C(C)C)C(C)C)c7=O
Compound: tetrakis(o-aminophenyl)porphyrin
SMILES: Nc1ccccc1-c1c2ccc(n2)c(-c2ccccc2N)c2ccc([nH]2)c(-c2ccccc2N)c2ccc(n2)c(-c2ccccc2N)c2ccc1[nH]2
Compound: tetramesitylporphyrin
SMILES: Cc1cc(C)c(c(C)c1)-c1c2ccc(n2)c(-c2c(C)cc(C)cc2C)c2ccc([nH]2)c(-c2c(C)cc(C)cc2C)c2ccc(n2)c(-c2c(C)cc(C)cc2C)c2ccc1[nH]2
Compound: tetraphenylporphyrin
SMILES: c1ccc(cc1)-c1c2ccc(n2)c(-c2ccccc2)c2ccc([nH]2)c(-c2ccccc2)c2ccc(n2)c(-c2ccccc2)c2ccc1[nH]2
Compound: isopimara-7,15-diene
SMILES: [H][C@]12CC[C@@](C)(CC1=CC[C@@]1([H])C(C)(C)CCC[C@]21C)C=C
Compound: tetramethylrhodamine chloride
SMILES: [Cl-].CN(C)c1ccc2c(-c3ccccc3C(O)=O)c3ccc(cc3[o+]c2c1)N(C)C
Compound: tetramethylrhodamine
SMILES: CN(C)c1ccc2c(-c3ccccc3C([O-])=O)c3ccc(cc3[o+]c2c1)N(C)C
Compound: 1D-myo-inositol 2-amino-2-deoxy-alpha-D-glucopyranoside
SMILES: N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
Compound: 1D-myo-inositol 2-(L-cysteinylamino)-2-deoxy-alpha-D-glucopyranoside
SMILES: C([C@H](CS)N)(N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H]2[C@@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)O)O)O)CO)O)O)=O
Compound: norbornene
SMILES: C1C[C@@H]2C[C@H]1C=C2
Compound: 1-octadec-9-enoylglycero-3-phosphate
SMILES: [H]C(CCCCCCCC)=C([H])CCCCCCCC(=O)OCC(O)COP(O)(O)=O
Compound: wortmannin
SMILES: [H][C@@]12CCC(=O)[C@@]1(C)C[C@@H](OC(C)=O)C1=C2C(=O)C2=C3C(=CO2)C(=O)O[C@H](COC)[C@]13C
Compound: texas red DHPE
SMILES: CC[NH+](CC)CC.CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCCNS(=O)(=O)c1ccc(c(c1)S([O-])(=O)=O)C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34)OC(=O)CCCCCCCCCCCCCCC
Compound: texas red-X
SMILES: OC(=O)CCCCCNS(=O)(=O)c1ccc(c(c1)S([O-])(=O)=O)C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34
Compound: thiazole orange
SMILES: Cc1ccc(cc1)S([O-])(=O)=O.[H]C(=C1Sc2ccccc2N1C)c1cc[n+](C)c2ccccc12
Compound: thionine acetate
SMILES: CC([O-])=O.Nc1ccc2nc3ccc(N)cc3[s+]c2c1
Compound: thionine
SMILES: [Cl-].Nc1ccc2nc3ccc(N)cc3[s+]c2c1
Compound: To-Pro-1
SMILES: [I-].[I-].[H]C(=C1C=CN(CCC[N+](C)(C)C)c2ccccc12)c1sc2ccccc2[n+]1C
Compound: To-Pro-3
SMILES: [I-].[I-].[H]C(=Cc1sc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)C)c2ccccc12
Compound: ToTo-1
SMILES: [I-].[I-].[I-].[I-].[H]C(=C1Sc2ccccc2N1C)c1cc[n+](CCC[N+](C)(C)CCC[N+](C)(C)CCC[n+]2ccc(C([H])=C3Sc4ccccc4N3C)c3ccccc23)c2ccccc12
Compound: ToTo-3
SMILES: [I-].[I-].[I-].[I-].[H]C(=Cc1cc[n+](CCCC(CCCC(CCC[n+]2ccc(C([H])=CC([H])=C3Sc4ccccc4N3C)c3ccccc23)=[N+](C)C)=[N+](C)C)c2ccccc12)C([H])=C1Sc2ccccc2N1C
Compound: CHOxAsH-bis(1,2-ethanedithiol)
SMILES: Oc1c(Cl)cc2c(oc3c([As]4SCCS4)c(O)c(Cl)cc3c2=O)c1[As]1SCCS1
Compound: HOxAsH-bis(1,2-ethanedithiol)
SMILES: Oc1ccc2c(oc3c([As]4SCCS4)c(O)ccc3c2=O)c1[As]1SCCS1
Compound: Cy2 dye
SMILES: [H]C(=Cc1oc2cc(ccc2[n+]1CCCCCC(O)=O)S([O-])(=O)=O)C([H])=C1Oc2cc(ccc2N1CCCCCC(O)=O)S(O)(=O)=O
Compound: 7-aminoactinomycin D
SMILES: [H][C@@]12CCCN1C(=O)[C@H](NC(=O)[C@@H](NC(=O)c1cc(N)c(C)c3oc4c(C)c(=O)c(N)c(C(=O)N[C@H]5[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@]6([H])CCCN6C(=O)[C@H](NC5=O)C(C)C)c4nc13)[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C2=O)C(C)C
Compound: 7-benzylamino-4-nitrobenz-2-oxa-1,3-diazole
SMILES: [O-][N+](=O)c1ccc(NCc2ccccc2)c2nonc12
Compound: 2',7'-difluorofluorescein
SMILES: OC(=O)c1ccccc1-c1c2cc(F)c(O)cc2oc2cc(=O)c(F)cc12
Compound: OG-514 dye
SMILES: OC(=O)CSc1c(F)c(F)c(C(O)=O)c(c1F)-c1c2cc(F)c(O)cc2oc2cc(=O)c(F)cc12
Compound: 2',7'-difluorofluorescein DHPE
SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCNC(=O)c1ccc(c(c1)C(O)=O)-c1c2cc(F)c(O)cc2oc2cc(=O)c(F)cc12)OC(=O)CCCCCCCCCCCCCCC
Compound: 1-NM-PP1
SMILES: CC(C)(C)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc12
Compound: 1-NA-PP1
SMILES: CC(C)(C)n1nc(-c2cccc3ccccc23)c2c(N)ncnc12
Compound: rhodamine 700 perchlorate
SMILES: [O-]Cl(=O)(=O)=O.FC(F)(F)C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34
Compound: rhodamine 700
SMILES: FC(F)(F)C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34
Compound: tetramethylrhodamine phalloidin
SMILES: [H][C@]12CSc3[nH]c4ccccc4c3C[C@]([H])(NC(=O)[C@H](C)NC(=O)[C@]3([H])C[C@H](O)CN3C1=O)C(=O)N[C@@H](C[C@@](C)(O)CNC(=S)Nc1ccc(c(c1)C([O-])=O)-c1c3ccc(cc3oc3cc(ccc13)=[N+](C)C)N(C)C)C(=O)N[C@@H](C)C(=O)N[C@]([H])([C@H](C)O)C(=O)N2
Compound: rhodamine 101
SMILES: [O-]C(=O)c1ccccc1C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34
Compound: rhodamine 110
SMILES: [Cl-].Nc1ccc2c(-c3ccccc3C(O)=O)c3ccc(N)cc3[o+]c2c1
Compound: cordycepin triphosphate
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)C[C@H]1O
Compound: thalianol
SMILES: [H][C@@]12CCC3=C(CC[C@]3(C)[C@H](C)CC\C=C(/C)CCC=C(C)C)[C@@]1(C)CC[C@H](O)C2(C)C
Compound: thalianol epoxide
SMILES: [H][C@@]12CCC3=C(CC[C@]3(C)[C@H](C)CC\C=C(/C)CCC3OC3(C)C)[C@@]1(C)CC[C@H](O)C2(C)C
Compound: 1,2-dioleoylglycerol
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: 3-hydroxyicosanoyl-CoA
SMILES: CCCCCCCCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: 3-hydroxydocosanoyl-CoA
SMILES: CCCCCCCCCCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: 3-hydroxytetracosanoyl-CoA
SMILES: CCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: 3-oxoicosanoyl-CoA
SMILES: CCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: 3-oxodocosanoyl-CoA
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: 3-oxotetracosanoyl-CoA
SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: glycerophosphatidylethanolamine
SMILES: [H]C(O)(CO)COP(O)(=O)OCCN
Compound: 1,2-dioleoyl-sn-glycerol
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: rhodamine B
SMILES: [Cl-].CCN(CC)c1ccc2c(-c3ccccc3C(O)=O)c3ccc(cc3oc2c1)=[N+](CC)CC
Compound: tetramethylrhodamine thiocyanate
SMILES: [Cl-].CN(C)c1ccc2c(-c3ccc(SC#N)cc3C(O)=O)c3ccc(cc3[o+]c2c1)N(C)C
Compound: icosane-1,3-diol
SMILES: CCCCCCCCCCCCCCCCCC(O)CCO
Compound: docosane-1,3-diol
SMILES: CCCCCCCCCCCCCCCCCCCC(O)CCO
Compound: tetracosane-1,3-diol
SMILES: CCCCCCCCCCCCCCCCCCCCCC(O)CCO
Compound: 3-hydroxyicosanoic acid
SMILES: CCCCCCCCCCCCCCCCCC(O)CC(O)=O
Compound: 3-hydroxydocosanoic acid
SMILES: CCCCCCCCCCCCCCCCCCCC(O)CC(O)=O
Compound: 3-hydroxytetracosanoic acid
SMILES: CCCCCCCCCCCCCCCCCCCCCC(O)CC(O)=O
Compound: 3-oxoicosanoic acid
SMILES: CCCCCCCCCCCCCCCCCC(=O)CC(O)=O
Compound: 3-oxodocosanoic acid
SMILES: C(CCCCCCCCCCCC)CCCCCCC(CC(=O)O)=O
Compound: 3-oxotetracosanoic acid
SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)CC(O)=O
Compound: chlorine perchlorate
SMILES: ClOCl(=O)(=O)=O
Compound: dichlorine heptaoxide
SMILES: O=Cl(=O)(=O)OCl(=O)(=O)=O
Compound: tris(2,2'-bipyridine)ruthenium(II) dichloride
SMILES: [Cl-].[Cl-].C1=CC=[N]2C(=C1)C1=CC=CC=[N]1[Ru++]2123[N]4=CC=CC=C4C4=CC=CC=[N]14.C1=CC=[N]2C(=C1)C1=CC=CC=[N]31
Compound: tris(4,4'-diphenyl-2,2'-bipyridine)ruthenium(II) chloride
SMILES: [Cl-].[Cl-].c1ccc(cc1)C1=CC=[N]2C(=C1)C1=CC(=CC=[N]1[Ru++]2123[N]4=CC=C(C=C4C4=CC(=CC=[N]14)c1ccccc1)c1ccccc1)c1ccccc1.c1ccc(cc1)C1=CC=[N]2C(=C1)C1=CC(=CC=[N]31)c1ccccc1
Compound: 1,2-dioleoyl-sn-glycero-3-phosphocholine(1+)
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: 2-acetylnaphthalene
SMILES: CC(=O)c1ccc2ccccc2c1
Compound: 1-naphthaldehyde
SMILES: [H]C(=O)c1cccc2ccccc12
Compound: 2-naphthaldehyde
SMILES: [H]C(=O)c1ccc2ccccc2c1
Compound: N-(2-hydroxytetracosanoyl)sphinganine
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC
Compound: N-(2-hydroxyhexacosanoyl)sphinganine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC
Compound: N-(2-hydroxytetracosanoyl)phytosphingosine
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
Compound: N-(2-hydroxyhexacosanyl)-(4R)-phytosphingosine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
Compound: episteryl oleate
SMILES: [H][C@@]12CC=C3[C@]4([H])CC[C@]([H])([C@H](C)CCC(=C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](C2)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: episteryl palmitoleate
SMILES: [H][C@@]12CC=C3[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(=C)C(C)C)[C@@]1(C)CC[C@@H](C2)OC(=O)CCCCCCC\C=C/CCCCCC
Compound: ergosteryl oleate
SMILES: [H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCC\C=C/CCCCCCCC)[C@H](C)\C=C\[C@H](C)C(C)C
Compound: ergosteryl palmitoleate
SMILES: [H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCC\C=C/CCCCCC)[C@H](C)\C=C\[C@H](C)C(C)C
Compound: fecosteryl oleate
SMILES: [H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(=C)C(C)C)[C@@]1(C)CC[C@@H](C2)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: Gabunamine
SMILES: CC[C@H]1C[C@@H]2CN3CCc4c([nH]c5cc(OC)c(cc45)[C@H]4C[C@@H]5C([C@@H](Cc6c4[nH]c4ccccc64)NC\C5=C\C)C(=O)OC)[C@](C2)([C@H]13)C(=O)OC
Compound: fecosteryl palmitoleate
SMILES: [H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(=C)C(C)C)[C@@]1(C)CC[C@@H](C2)OC(=O)CCCCCCC\C=C/CCCCCC
Compound: hexadec-2-enoyl-CoA
SMILES: [H]C(CCCCCCCCCCCCC)=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: lanosteryl oleate
SMILES: [H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(=O)CCCCCCC\C=C/CCCCCCCC)C(C)(C)[C@]1([H])CC3)[C@H](C)CCC=C(C)C
Compound: lanosteryl palmitoleate
SMILES: [H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(=O)CCCCCCC\C=C/CCCCCC)C(C)(C)[C@]1([H])CC3)[C@H](C)CCC=C(C)C
Compound: zymosteryl oleate
SMILES: [H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@@H](C2)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: zymosteryl palmitoleate
SMILES: [H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@@H](C2)OC(=O)CCCCCCC\C=C/CCCCCC
Compound: zymosterol intermediate 2
SMILES: [H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CCC(=O)C2
Compound: hexanitroplatinate(2-)
SMILES: [O-][N+](=O)[Pt--]([N+]([O-])=O)([N+]([O-])=O)([N+]([O-])=O)([N+]([O-])=O)[N+]([O-])=O
Compound: 4-hydroxymethylzymosterol
SMILES: [H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@H](O)C2CO
Compound: zymosterol intermediate 1c
SMILES: [H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@H](O)C2C(C)=O
Compound: Gabunine
SMILES: CC[C@H]1C[C@@H]2CN3CCc4c([nH]c5cc([C@H]6C[C@@H]7C([C@@H](Cc8c6[nH]c6ccccc86)NC\C7=C\C)C(=O)OC)c(OC)cc45)[C@](C2)([C@H]13)C(=O)OC
Compound: 2-arachidonoylglycerol
SMILES: [H]C(CO)(CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: Gaillardin
SMILES: CC(=O)O[C@H]1C[C@@](C)(O)[C@@H]2C[C@H]3[C@@H](OC(=O)C3=C)C=C(C)[C@@H]12
Compound: 2-methoxyacetophenone
SMILES: COCC(=O)c1ccccc1
Compound: 2-phenoxyacetophenone
SMILES: O=C(COc1ccccc1)c1ccccc1
Compound: 2,5-diamino-6-(5-phosphono)ribitylamino-4(3H)-pyrimidinone
SMILES: Nc1nc(NC[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)c(N)c(=O)[nH]1
Compound: p-quinomethane
SMILES: C=C1C=CC(=O)C=C1
Compound: o-quinomethane
SMILES: C=C1C=CC=CC1=O
Compound: p-quinodimethane
SMILES: C=c1ccc(=C)cc1
Compound: o-quinodimethane
SMILES: C=c1ccccc1=C
Compound: 6-methylenecyclohexa-2,4-dienimine
SMILES: C=C1C=CC=CC1=N
Compound: 4-methylenecyclohexa-2,5-dienimine
SMILES: C=C1C=CC(=N)C=C1
Compound: D-glucosone
SMILES: [H]C(=O)C(=O)[C@@H](O)[C@H](O)[C@H](O)CO
Compound: 3-oxohexacosanoic acid
SMILES: C(CCCCCCC(CC(=O)O)=O)CCCCCCCCCCCCCCCC
Compound: 3-hydroxyhexacosanoic acid
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(O)CC(O)=O
Compound: (S)-3-hydroxyhexacosanoic acid
SMILES: CCCCCCCCCCCCCCCCCCCCCCC[C@H](O)CC(O)=O
Compound: 6-(alpha-D-glucosaminyl)-1D-myo-inositol 1,2-cyclic phosphate
SMILES: N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H]2OP(O)(=O)O[C@@H]12
Compound: phenethicillin
SMILES: [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C)Oc1ccccc1)C(O)=O
Compound: phenethicillin(1-)
SMILES: [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C)Oc1ccccc1)C([O-])=O
Compound: propicillin
SMILES: [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(CC)Oc1ccccc1)C(O)=O
Compound: N-malonylanthranilic acid
SMILES: OC(=O)CC(=O)Nc1ccccc1C(O)=O
Compound: naphthalene 1,2-oxide
SMILES: O1C2C=Cc3ccccc3C12
Compound: (24E)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA
SMILES: [H][C@@](C)(CC\C=C(/C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C
Compound: piperacillin(1-)
SMILES: [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(CC)C(=O)C1=O)c1ccccc1)C([O-])=O
Compound: temocillin disodium
SMILES: [Na+].[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@]2(NC(=O)C([H])(C([O-])=O)c1ccsc1)OC)C([O-])=O
Compound: propicillin(1-)
SMILES: [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(CC)Oc1ccccc1)C([O-])=O
Compound: sulbenicillin(2-)
SMILES: [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(c1ccccc1)S([O-])(=O)=O)C([O-])=O
Compound: temocillin(2-)
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: cefmetazole(1-)
SMILES: [H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@]2(NC(=O)CSCC#N)OC)C([O-])=O
Compound: cefonicid(2-)
SMILES: [H][C@]12SCC(CSc3nnnn3CS([O-])(=O)=O)=C(N1C(=O)[C@H]2NC(=O)[C@H](O)c1ccccc1)C([O-])=O
Compound: 1D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
Compound: 1D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside 3-phosphate
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H]1O
Compound: tetrathiafulvalene
SMILES: S1C=CSC1=C1SC=CS1
Compound: tetracyanoquinodimethane
SMILES: N#CC(C#N)=C1C=CC(C=C1)=C(C#N)C#N
Compound: tetrahydrodictyopterin
SMILES: C[C@@H](O)[C@H](O)C1CNc2nc(N)[nH]c(=O)c2N1
Compound: 5-oxo-ETE
SMILES: CCCCC\C=C/C\C=C/C\C=C/C=C/C(=O)CCCC(O)=O
Compound: 2-O-acetyl-1-O-octadecyl-sn-glycero-3-phosphocholine
SMILES: P(OC[C@@H](COCCCCCCCCCCCCCCCCCC)OC(C)=O)(=O)(OCC[N+](C)(C)C)[O-]
Compound: elisabethatriene
SMILES: [H][C@@]1(CC[C@H](C)[C@@]2([H])CCC(=C)C=C12)[C@@H](C)CCC=C(C)C
Compound: fusicocca-2,10(14)-diene
SMILES: [H][C@@]12CCC(C)=C1C[C@@]1(C)CCC(C(C)C)=C1CC[C@@H]2C
Compound: (C5Me5)2U[=N-2,6-(i-Pr)2C6H3](TePh)
SMILES: CC(C)c1cccc(C(C)C)c1N=[U]123456789([Te]c%10ccccc%10)C%10(C)C1(C)C2(C)C3(C)C4%10C.CC51C6(C)C7(C)C8(C)C91C
Compound: precorrin-1
SMILES: C[C@]1(CC(O)=O)[C@H](CCC(O)=O)C2=N/C1=C\c1[nH]c(Cc3[nH]c(Cc4[nH]c(C2)c(CC(O)=O)c4CCC(O)=O)c(CC(O)=O)c3CCC(O)=O)c(CCC(O)=O)c1CC(O)=O
Compound: alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-D-GlcpNAc
SMILES: [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: sodium phenolate
SMILES: [Na+].[O-]c1ccccc1
Compound: phenyl acetimidate
SMILES: CC(=N)Oc1ccccc1
Compound: phenyl methylsulfonylmethanimidate
SMILES: CS(=O)(=O)C(=N)Oc1ccccc1
Compound: levopimaradienol
SMILES: [H][C@]12CC=C(C=C1CC[C@@]1([H])[C@](C)(CO)CCC[C@]21C)C(C)C
Compound: levopimaradienal
SMILES: [H]C(=O)[C@]1(C)CCC[C@]2(C)[C@@]3([H])CC=C(C=C3CC[C@@]12[H])C(C)C
Compound: isopimara-7,15-dienol
SMILES: [H][C@]12CC[C@@](C)(CC1=CC[C@@]1([H])[C@](C)(CO)CCC[C@]21C)C=C
Compound: isopimara-7,15-dienal
SMILES: [H]C(=O)[C@]1(C)CCC[C@]2(C)[C@@]3([H])CC[C@@](C)(CC3=CC[C@@]12[H])C=C
Compound: dehydroabietadienol
SMILES: [H][C@@]12CCc3cc(ccc3[C@@]1(C)CCC[C@@]2(C)CO)C(C)C
Compound: dehydroabietadienal
SMILES: [H]C(=O)[C@]1(C)CCC[C@]2(C)c3ccc(cc3CC[C@@]12[H])C(C)C
Compound: cobalt-precorrin-5A
SMILES: CC1OC(=O)C[C@@]2(C)[C@H](CCC(O)=O)C3=CC4=[N+]5C(C[C@]6(C)N7C(=CC8=[N+]9C(=C(CC(O)=O)[C@@]8(C)CCC(O)=O)C12N3[Co--]579)C(CCC(O)=O)=C6CC(O)=O)=C(CCC(O)=O)[C@]4(C)CC(O)=O
Compound: cobalt-precorrin-5B
SMILES: C[C@@]1(CCC(O)=O)[C@@H](CC(O)=O)C2=C3N4C(=CC5=[N+]6C(C[C@]7(C)N8C(=CC1=[N+]2[Co--]468)C(CCC(O)=O)=C7CC(O)=O)=C(CCC(O)=O)[C@]5(C)CC(O)=O)[C@@H](CCC(O)=O)[C@]3(C)CC(O)=O
Compound: cobalt-precorrin-7
SMILES: [H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)C3=[N+]1[Co--]14N5C(=CC6=[N+]1C(C[C@@]1(C)C(C)=C(CCC(O)=O)C(C3C)=[N+]41)=C(CCC(O)=O)[C@]6(C)CC(O)=O)[C@@H](CCC(O)=O)[C@](C)(CC(O)=O)[C@]25C
Compound: cobalt-sirohydrochlorin
SMILES: C[C@]1(CC(O)=O)[C@H](CCC(O)=O)C2=CC3=[N+]4C(=Cc5c(CCC(O)=O)c(CC(O)=O)c6C=C7[N+]8=C(C=C1N2[Co--]48n56)[C@@H](CCC(O)=O)[C@]7(C)CC(O)=O)C(CCC(O)=O)=C3CC(O)=O
Compound: phenylcarbamic acid
SMILES: OC(=O)Nc1ccccc1
Compound: zineb
SMILES: [Zn++].[S-]C(=S)NCCNC([S-])=S
Compound: cob(II)yrinic acid
SMILES: [H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)\C(N1[Co+])=C(C)\C1=N\C(=C/C3=N/C(=C(C)\C4=N[C@]2(C)[C@@](C)(CC(O)=O)[C@@H]4CCC(O)=O)[C@@](C)(CC(O)=O)[C@@H]3CCC(O)=O)C(C)(C)[C@@H]1CCC(O)=O
Compound: (5S)-5-methyl-L-arginine
SMILES: C[C@@H](CC[C@H](N)C(O)=O)NC(N)=N
Compound: (5R)-5-methyl-L-arginine
SMILES: C[C@H](CC[C@H](N)C(O)=O)NC(N)=N
Compound: 3-bromopyran-4-one
SMILES: Brc1coccc1=O
Compound: 1-chloroindole
SMILES: Cln1ccc2ccccc12
Compound: olivomycin A
SMILES: [H][C@]1(Cc2cc3cc(O[C@H]4C[C@@H](O[C@@H]5C[C@@H](O)[C@@H](OC)[C@@H](C)O5)[C@@H](OC(C)=O)[C@@H](C)O4)cc(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@@H](OC(=O)C(C)C)[C@H](C)O3)[C@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1)[C@H](OC)C(=O)[C@@H](O)[C@@H](C)O
Compound: olivin
SMILES: [H][C@]1(Cc2cc3cc(O)cc(O)c3c(O)c2C(=O)[C@H]1O)[C@H](OC)C(=O)[C@@H](O)[C@@H](C)O
Compound: 1-bromoindole
SMILES: Brn1ccc2ccccc12
Compound: 5-methyltryptophan
SMILES: Cc1ccc2[nH]cc(CC(N)C(O)=O)c2c1
Compound: 5-methyl-D-tryptophan
SMILES: Cc1ccc2[nH]cc(C[C@@H](N)C(O)=O)c2c1
Compound: 5-methyl-L-tryptophan
SMILES: Cc1ccc2[nH]cc(C[C@H](N)C(O)=O)c2c1
Compound: 5-chloroporphyrin
SMILES: Clc1c2ccc(cc3ccc(cc4ccc(cc5ccc1[nH]5)n4)[nH]3)n2
Compound: 2,2'-biporphyrin
SMILES: c1cc2cc3cc(-c4cc5cc6ccc(cc7ccc(cc8ccc(cc4[nH]5)n8)[nH]7)n6)c(cc4ccc(cc5ccc(cc1n2)[nH]5)n4)[nH]3
Compound: 2,5'-biporphyrin
SMILES: c1cc2cc3ccc([nH]3)c(-c3cc4cc5ccc(cc6ccc(cc7ccc(cc3[nH]4)n7)[nH]6)n5)c3ccc(cc4ccc(cc1n2)[nH]4)n3
Compound: 5,5'-biporphyrin
SMILES: c1cc2cc3ccc([nH]3)c(-c3c4ccc(cc5ccc(cc6ccc(cc7ccc3[nH]7)n6)[nH]5)n4)c3ccc(cc4ccc(cc1n2)[nH]4)n3
Compound: 5,10,15-trihydroxyporphyrin
SMILES: Oc1c2ccc(n2)c(O)c2ccc([nH]2)c(O)c2ccc(cc3ccc1[nH]3)n2
Compound: cembra-2,7,11-triene-4,6-diol
SMILES: CC(C)[C@@H]1CC\C(C)=C\CC\C(C)=C\[C@H](O)C[C@](C)(O)\C=C\1
Compound: 5,15-dihydroxyporphyrin
SMILES: Oc1c2ccc(cc3ccc([nH]3)c(O)c3ccc(cc4ccc1[nH]4)n3)n2
Compound: 5-formylporphyrin
SMILES: O=Cc1c2ccc(cc3ccc(cc4ccc(cc5ccc1[nH]5)n4)[nH]3)n2
Compound: sordarin
SMILES: [C@@]12([C@]3([C@](C[C@@]1([C@]4([H])CC[C@H]([C@]4(C3)[H])C)C=O)(C=C2C(C)C)[H])CO[C@]5([C@H]([C@@H]([C@@H]([C@H](O5)C)OC)O)O)[H])C(O)=O
Compound: theopalauamide
SMILES: C[C@H](O)[C@@H]1NC(=O)[C@@H]2Cc3c[n+](C[C@@H](NC(=O)[C@H](CO)NC(=O)C[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC1=O)[C@@H](O)\C=C(C)\C=C\c1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](O)C(N)=O)C(=O)N[C@@H]([C@@H](C)c1ccc(Br)cc1)C(=O)NC[C@@H](O)C(=O)N[C@@H](CCCC(=O)N2)C([O-])=O)cn3[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
Compound: stichloroside C1
SMILES: [H][C@@]12CC[C@]34C(=O)O[C@@](C)(C[C@H](CC(C)C)OC(C)=O)[C@@]3([H])CC[C@@]4(C)C1=CC[C@@]1([H])C(C)(C)[C@H](CC[C@]21C)O[C@@H]1OC[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O
Compound: 2-formylporphyrin
SMILES: O=Cc1cc2cc3ccc(cc4ccc(cc5ccc(cc1[nH]2)n5)[nH]4)n3
Compound: phlorin
SMILES: C1c2ccc(\C=C3\C=CC(C=c4ccc(=Cc5ccc1[nH]5)[nH]4)=N\3)[nH]2
Compound: 5,5':15',5''-terporphyrin
SMILES: c1cc2cc3ccc([nH]3)c(-c3c4ccc(cc5ccc([nH]5)c(-c5c6ccc(cc7ccc(cc8ccc(cc9ccc5[nH]9)n8)[nH]7)n6)c5ccc(cc6ccc3[nH]6)n5)n4)c3ccc(cc4ccc(cc1n2)[nH]4)n3
Compound: 2-carboxy-4-methyl-5-[(2-phosphonooxy)ethylidene]-2,5-dihydrothiazole
SMILES: CC1=NC(SC1=CCOP(O)(O)=O)C(O)=O
Compound: isobacteriochlorin
SMILES: C1Cc2cc3ccc(cc4ccc(cc5CCc(cc1n2)[nH]5)n4)[nH]3
Compound: N'-formyl-2-hydroxybenzohydrazide
SMILES: [H]C(=O)NNC(=O)c1ccccc1O
Compound: N'-acetyl-2-hydroxybenzohydrazide
SMILES: CC(=O)NNC(=O)c1ccccc1O
Compound: N'-(2-hydroxybenzoyl)biphenyl-4-carbohydrazide
SMILES: Oc1ccccc1C(=O)NNC(=O)c1ccc(cc1)-c1ccccc1
Compound: N'-(3,3-diphenylpropanoyl)-2-hydroxybenzohydrazide
SMILES: Oc1ccccc1C(=O)NNC(=O)CC(c1ccccc1)c1ccccc1
Compound: 2-hydroxy-N'-propionylbenzohydrazide
SMILES: CCC(=O)NNC(=O)c1ccccc1O
Compound: N'-acetyl-2-aminobenzohydrazide
SMILES: CC(=O)NNC(=O)c1ccccc1N
Compound: 2-(2-hydroxybenzoyl)hydrazinecarboxamide
SMILES: NC(=O)NNC(=O)c1ccccc1O
Compound: N'-(2-hydroxybenzoyl)-2,6-dimethoxybenzohydrazide
SMILES: COc1cccc(OC)c1C(=O)NNC(=O)c1ccccc1O
Compound: N,N',N''-tris(3-pyridyl)benzene-1,3,5-tricarboxamide
SMILES: O=C(Nc1cccnc1)c1cc(cc(c1)C(=O)Nc1cccnc1)C(=O)Nc1cccnc1
Compound: N,N',N''-tris(4-pyridylmethyl)benzene-1,3,5-tricarboxamide
SMILES: O=C(NCc1ccncc1)c1cc(cc(c1)C(=O)NCc1ccncc1)C(=O)NCc1ccncc1
Compound: N,N',N''-tris(3-pyridylmethyl)benzene-1,3,5-tricarboxamide
SMILES: O=C(NCc1cccnc1)c1cc(cc(c1)C(=O)NCc1cccnc1)C(=O)NCc1cccnc1
Compound: 4-formylzymosterol
SMILES: [H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@H](O)C2C=O
Compound: N-tetracosanoylisoglobotriaosyl ceramide
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: 7,8-dihydro-8-oxoguanine
SMILES: Nc1nc2[nH]c(=O)[nH]c2c(=O)[nH]1
Compound: galangin
SMILES: Oc1cc(O)c2c(c1)oc(-c1ccccc1)c(O)c2=O
Compound: galangin 3,5,7-trimethyl ether
SMILES: COc1cc(OC)c2c(c1)oc(-c1ccccc1)c(OC)c2=O
Compound: 1-O-hexadecyl-2-O-lauroyl-sn-glycerol
SMILES: CCCCCCCCCCCCCCCCOC[C@H](CO)OC(=O)CCCCCCCCCCC
Compound: 1-O-hexadecyl-2-O-lauroylglycerophosphoethanolamine
SMILES: CCCCCCCCCCCCCCCCOCC(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCC
Compound: 2-O-decyl-1,3-di-O-stearoylglycerol
SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OCCCCCCCCCC
Compound: 1-O-[(E)-hexadecen-1-yl]-sn-glycerol
SMILES: CCCCCCCCCCCCCC\C=C\OC[C@@H](O)CO
Compound: leptomycin B
SMILES: CC\C(\C=C\[C@@H]1OC(=O)C=C[C@@H]1C)=C\[C@H](C)C\C=C\C(\C)=C\[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C\C(C)=C\C(O)=O
Compound: 1-O-oleoyl-sn-glycero-3-phosphoserine
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OC[C@H](N)C(O)=O
Compound: Galegine
SMILES: CC(C)=CCNC(N)=N
Compound: leptomycin A
SMILES: C[C@H](C\C=C\C(\C)=C\[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C\C(C)=C\C(O)=O)\C=C(/C)\C=C\[C@@H]1OC(=O)C=C[C@@H]1C
Compound: 6-carboxyrhodamine 6G
SMILES: [Cl-].CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c3cc(ccc3C(=O)OCC)C(O)=O)c2cc1C
Compound: 6-carboxy-2',4,4',5'7,7'-hexachlorofluorescein succinimidyl ester
SMILES: Oc1c(Cl)cc2c(Oc3c(Cl)c(O)c(Cl)cc3C22OC(=O)c3c(Cl)cc(C(=O)ON4C(=O)CCC4=O)c(Cl)c23)c1Cl
Compound: 6-carboxy-4',5'-dichloro-2',7'-dimethoxyfluorescein
SMILES: COc1cc2c(Oc3c(Cl)c(O)c(OC)cc3C22OC(=O)c3ccc(cc23)C(O)=O)c(Cl)c1O
Compound: 2,3,6,7,12,13,16,17-octahydropyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-18-ium
SMILES: C1CN2CCCc3c2c(C1)cc1cc2cc4CCCN5CCCc(c45)c2[o+]c31
Compound: 6-carboxy-2',4,7,7'-tetrachlorofluorescein succinimiyl ester
SMILES: Oc1cc2Oc3cc(O)c(Cl)cc3C3(OC(=O)c4c(Cl)cc(C(=O)ON5C(=O)CCC5=O)c(Cl)c34)c2cc1Cl
Compound: Galipine
SMILES: COc1ccc(CCc2cnc3ccccc3c2OC)cc1OC
Compound: Alexa Fluor 488 para-isomer
SMILES: [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 488 meta-isomer
SMILES: [Li+].[Li+].Nc1ccc2c(-c3ccc(cc3C([O-])=O)C(O)=O)c3ccc(N)c(c3[o+]c2c1S([O-])(=O)=O)S([O-])(=O)=O
Compound: Alexa Fluor 514 para-isomer
SMILES: CC1CC(C)(C)Nc2c1cc1c(-c3cc(ccc3C(O)=O)C(=O)ON3C(=O)CCC3=O)c3ccc(=[NH2+])c(c3oc1c2S(O)(=O)=O)S([O-])(=O)=O
Compound: Alexa Fluor 514 meta-isomer
SMILES: CC1CC(C)(C)Nc2c1cc1c(-c3ccc(cc3C(O)=O)C(=O)ON3C(=O)CCC3=O)c3ccc(=[NH2+])c(c3oc1c2S(O)(=O)=O)S([O-])(=O)=O
Compound: 1,4-dihydroxy-2-naphthoyl-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)c1cc(O)c2ccccc2c1O
Compound: 2-amino-4,5-dihydroxy-6-oxo-7-(phosphonooxy)heptanoic acid
SMILES: NC(CC(O)C(O)C(=O)COP(O)(O)=O)C(O)=O
Compound: N'-hexanoyl-2-hydroxybenzohydrazide
SMILES: CCCCCC(=O)NNC(=O)c1ccccc1O
Compound: rhodamine 6G
SMILES: [Cl-].CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OCC)c2cc1C
Compound: Alexa Fluor 555
SMILES: Nc1ccc2c(-c3ccc(cc3C(O)=O)C(O)=O)c3ccc(=N)c(c3oc2c1S(O)(=O)=O)S(O)(=O)=O
Compound: Alexa Fluor 610-X
SMILES: CC[NH+](CC)CC.CC[NH+](CC)CC.CN1c2cc3Oc4cc5=[N+](C)C(C)(C)C=C(CS([O-])(=O)=O)c5cc4=C(c3cc2C(CS([O-])(=O)=O)=CC1(C)C)c1c(Cl)c(SCC(=O)NCCCCCC(=O)ON2C(=O)CCC2=O)c(Cl)c(Cl)c1C([O-])=O
Compound: 3-methoxyphenol
SMILES: COc1cccc(O)c1
Compound: 5-(pentadeca-8,11,14-trien-1-yl)resorcinol
SMILES: Oc1cc(O)cc(CCCCCCC\C=C/C\C=C/CC=C)c1