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Cas#: 6342-17-2        Compound CID:  193422

Formula:  C₁₀H₁₄N₂O₂        Molecular Weight: 194.23

IUPAC Name: 1-(4-prop-2-enoylpiperazin-1-yl)prop-2-en-1-one

SMILES: C=CC(=O)N1CCN(CC1)C(=O)C=C

InChIKey: YERHJBPPDGHCRJ-UHFFFAOYSA-N

InChI: InChI=1S/C10H14N2O2/c1-3-9(13)11-5-7-12(8-6-11)10(14)4-2/h3-4H,1-2,5-8H2

Cas#: 96-27-5        Compound CID:  7291

Formula:  C₃H₈O₂S        Molecular Weight: 108.16

IUPAC Name: 3-sulfanylpropane-1,2-diol

SMILES: C(C(CS)O)O

InChIKey: PJUIMOJAAPLTRJ-UHFFFAOYSA-N

InChI: InChI=1S/C3H8O2S/c4-1-3(5)2-6/h3-6H,1-2H2

Cas#: 135-19-3        Compound CID:  8663

Formula:  C₁₀H₈O        Molecular Weight: 144.17

IUPAC Name: naphthalen-2-ol

SMILES: C1=CC=C2C=C(C=CC2=C1)O

InChIKey: JWAZRIHNYRIHIV-UHFFFAOYSA-N

InChI: InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H

Cas#: 69898-45-9        Compound CID:  23662871

Formula:  C₂₀H₁₃N₄NaO₆S₂        Molecular Weight: 492.46

IUPAC Name: sodium;4-[3-pyridin-2-yl-6-(4-sulfophenyl)-1,2,4-triazin-5-yl]benzenesulfonate

SMILES: C1=CC=NC(=C1)C2=NC(=C(N=N2)C3=CC=C(C=C3)S(=O)(=O)O)C4=CC=C(C=C4)S(=O)(=O)[O-].[Na+]

InChIKey: ZGVNYCXXBQPDPQ-UHFFFAOYSA-M

InChI: InChI=1S/C20H14N4O6S2.Na/c25-31(26,27)15-8-4-13(5-9-15)18-19(14-6-10-16(11-7-14)32(28,29)30)23-24-20(22-18)17-3-1-2-12-21-17;/h1-12H,(H,25,26,27)(H,28,29,30);/q;+1/p-1

Cas#: 14933-09-6        Compound CID:  84705

Formula:  CH₃(CH₂)₁₃N+(CH₃)₂CH₂CH₂CH₂SO₃-        Molecular Weight: 363.6

IUPAC Name: 3-[dimethyl(tetradecyl)azaniumyl]propane-1-sulfonate

SMILES: CCCCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-]

InChIKey: BHATUINFZWUDIX-UHFFFAOYSA-N

InChI: InChI=1S/C19H41NO3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-17-20(2,3)18-16-19-24(21,22)23/h4-19H2,1-3H3

Cas#: 29883-15-6        Compound CID:  656516

Formula:  C₂₀H₂₇NO₁₁        Molecular Weight: 457.43

IUPAC Name: (2R)-2-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile

SMILES: OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(C#N)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

InChIKey: XUCIJNAGGSZNQT-JHSLDZJXSA-N

InChI: InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19+,20+/m0/s1

Cas#: 7783-13-3        Compound CID:  56924540

Formula:  H₅NaNO₄P·4H₂O        Molecular Weight: 209.07

IUPAC Name: azanium;sodium;hydrogen phosphate;tetrahydrate

SMILES: [NH4+].O.O.O.O.OP(=O)([O-])[O-].[Na+]

InChIKey: IQTQISLCLWJRPM-UHFFFAOYSA-M

InChI: InChI=1S/H3N.Na.H3O4P.4H2O/c;;1-5(2,3)4;;;;/h1H3;;(H3,1,2,3,4);4*1H2/q;+1;;;;;/p-1

Cas#: 54-62-6        Compound CID:  169371

Formula:  C₁₉H₂₀N₈O₅·xH₂O        Molecular Weight: 440.41(as Anhydrous)

IUPAC Name: (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid

SMILES: C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=NC(=N3)N)N

InChIKey: TVZGACDUOSZQKY-LBPRGKRZSA-N

InChI: InChI=1S/C19H20N8O5/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29/h1-4,8,12,22H,5-7H2,(H,25,30)(H,28,29)(H,31,32)(H4,20,21,23,26,27)/t12-/m0/s1

Cas#: 18497-13-7       

Formula:  H₂PtCl₆·6H₂O        Molecular Weight: 517.92

Cas#: 16009-13-5        Compound CID:  455658

Formula:  C₃₄H₃₂ClN₄O₄Fe        Molecular Weight: 651.96

IUPAC Name: 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoic acid;iron(3+);chloride

SMILES: CC1=C(C2=CC3=C(C(=C([N-]3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1[N-]2)C)C=C)C)C=C)C)CCC(=O)O)CCC(=O)O.[Cl-].[Fe+3]

InChIKey: BTIJJDXEELBZFS-UHFFFAOYSA-K

InChI: InChI=1S/C34H34N4O4.ClH.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);1H;/q;;+3/p-3

Cas#: 107-41-5        Compound CID:  7870

Formula:  C₆H₁₄O₂        Molecular Weight: 118.17

IUPAC Name: 2-methylpentane-2,4-diol

SMILES: CC(CC(C)(C)O)O

InChIKey: SVTBMSDMJJWYQN-UHFFFAOYSA-N

InChI: InChI=1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3