[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(dimethylamino)-4-pyridinyl]methanone;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-phenylethanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-phenylethanone;bis(1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-phenylpropan-1-one);1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-phenylpropan-1-one

C135H158N20O24S6 — CID 158330666

IUPAC[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(dimethylamino)-4-pyridinyl]methanone;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-phenylethanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-phenylethanone;bis(1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-phenylpropan-1-one);1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-phenylpropan-1-one
SMILESCN(C)c1cc(C(=O)N2CCC[C@H](COc3cccc4c3C(N)=NS(=O)(=O)C4)C2)ccn1.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCCN3C(=O)CCc3ccccc3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCCN3C(=O)CCc3ccccc3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCCN3C(=O)Cc3ccccc3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)CCc4ccccc4)C3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)Cc4ccccc4)C3)c21
InChIInChI=1S/3C23H27N3O4S.C22H27N5O4S.2C22H25N3O4S/c24-23-22-19(16-31(28,29)25-23)9-4-10-20(22)30-15-18-8-5-13-26(14-18)21(27)12-11-17-6-2-1-3-7-17;2*24-23-22-18(16-31(28,29)25-23)9-6-11-20(22)30-15-19-10-4-5-14-26(19)21(27)13-12-17-7-2-1-3-8-17;1-26(2)19-11-16(8-9-24-19)22(28)27-10-4-5-15(12-27)13-31-18-7-3-6-17-14-32(29,30)25-21(23)20(17)18;23-22-21-18(15-30(27,28)24-22)9-4-10-19(21)29-14-17-8-5-11-25(13-17)20(26)12-16-6-2-1-3-7-16;23-22-21-17(15-30(27,28)24-22)9-6-11-19(21)29-14-18-10-4-5-12-25(18)20(26)13-16-7-2-1-3-8-16/h1-4,6-7,9-10,18H,5,8,11-16H2,(H2,24,25);2*1-3,6-9,11,19H,4-5,10,12-16H2,(H2,24,25);3,6-9,11,15H,4-5,10,12-14H2,1-2H3,(H2,23,25);1-4,6-7,9-10,17H,5,8,11-15H2,(H2,23,24);1-3,6-9,11,18H,4-5,10,12-15H2,(H2,23,24)/t18-;2*19-;15-;17-;18-/m011001/s1
InChIKeyGPYUAPUMOCFYBX-NWFLHRFESA-N
MW2637.27 g/mol
LogP13.70
Rot. Bonds33

About [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(dimethylamino)-4-pyridinyl]methanone;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-phenylethanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-phenylethanone;bis(1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-phenylpropan-1-one);1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-phenylpropan-1-one

[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(dimethylamino)-4-pyridinyl]methanone;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-phenylethanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-phenylethanone;bis(1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-phenylpropan-1-one);1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-phenylpropan-1-one (PubChem CID 158330666) has the molecular formula C135H158N20O24S6 and a molecular weight of 2637.27 g/mol. Its IUPAC name is [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(dimethylamino)-4-pyridinyl]methanone;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-phenylethanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-phenylethanone;bis(1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-phenylpropan-1-one);1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(dimethylamino)-4-pyridinyl]methanone;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-phenylethanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-phenylethanone;bis(1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-phenylpropan-1-one);1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-phenylpropan-1-one
PubChem CID158330666
Molecular FormulaC135H158N20O24S6
Molecular Weight2637.27 g/mol
Exact Mass2635.01
IUPAC Name[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(dimethylamino)-4-pyridinyl]methanone;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-phenylethanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-phenylethanone;bis(1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-phenylpropan-1-one);1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-phenylpropan-1-one
SMILESCN(C)c1cc(C(=O)N2CCC[C@H](COc3cccc4c3C(N)=NS(=O)(=O)C4)C2)ccn1.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCCN3C(=O)CCc3ccccc3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCCN3C(=O)CCc3ccccc3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCCN3C(=O)Cc3ccccc3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)CCc4ccccc4)C3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)Cc4ccccc4)C3)c21
InChIInChI=1S/3C23H27N3O4S.C22H27N5O4S.2C22H25N3O4S/c24-23-22-19(16-31(28,29)25-23)9-4-10-20(22)30-15-18-8-5-13-26(14-18)21(27)12-11-17-6-2-1-3-7-17;2*24-23-22-18(16-31(28,29)25-23)9-6-11-20(22)30-15-19-10-4-5-14-26(19)21(27)13-12-17-7-2-1-3-8-17;1-26(2)19-11-16(8-9-24-19)22(28)27-10-4-5-15(12-27)13-31-18-7-3-6-17-14-32(29,30)25-21(23)20(17)18;23-22-21-18(15-30(27,28)24-22)9-4-10-19(21)29-14-17-8-5-11-25(13-17)20(26)12-16-6-2-1-3-7-16;23-22-21-17(15-30(27,28)24-22)9-6-11-19(21)29-14-18-10-4-5-12-25(18)20(26)13-16-7-2-1-3-8-16/h1-4,6-7,9-10,18H,5,8,11-16H2,(H2,24,25);2*1-3,6-9,11,19H,4-5,10,12-16H2,(H2,24,25);3,6-9,11,15H,4-5,10,12-14H2,1-2H3,(H2,23,25);1-4,6-7,9-10,17H,5,8,11-15H2,(H2,23,24);1-3,6-9,11,18H,4-5,10,12-15H2,(H2,23,24)/t18-;2*19-;15-;17-;18-/m011001/s1
InChIKeyGPYUAPUMOCFYBX-NWFLHRFESA-N
XLogP13.70
TPSA628.49 Ų
H-Bond Donors6
H-Bond Acceptors32
Rotatable Bonds33
Heavy Atoms185
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002637.27
LogP ≤ 513.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1032

Analyze [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(dimethylamino)-4-pyridinyl]methanone;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-phenylethanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-phenylethanone;bis(1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-phenylpropan-1-one);1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-phenylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(dimethylamino)-4-pyridinyl]methanone;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-phenylethanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-phenylethanone;bis(1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-phenylpropan-1-one);1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(dimethylamino)-4-pyridinyl]methanone;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-phenylethanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-phenylethanone;bis(1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-phenylpropan-1-one);1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-phenylpropan-1-one (CID 158330666) is [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(dimethylamino)-4-pyridinyl]methanone;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-phenylethanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-phenylethanone;bis(1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-phenylpropan-1-one);1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(dimethylamino)-4-pyridinyl]methanone;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-phenylethanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-phenylethanone;bis(1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-phenylpropan-1-one);1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(dimethylamino)-4-pyridinyl]methanone;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-phenylethanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-phenylethanone;bis(1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-phenylpropan-1-one);1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-phenylpropan-1-one is CN(C)c1cc(C(=O)N2CCC[C@H](COc3cccc4c3C(N)=NS(=O)(=O)C4)C2)ccn1.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCCN3C(=O)CCc3ccccc3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCCN3C(=O)CCc3ccccc3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCCN3C(=O)Cc3ccccc3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)CCc4ccccc4)C3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)Cc4ccccc4)C3)c21.
What is the InChIKey of [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(dimethylamino)-4-pyridinyl]methanone;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-phenylethanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-phenylethanone;bis(1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-phenylpropan-1-one);1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-phenylpropan-1-one?
The InChIKey is GPYUAPUMOCFYBX-NWFLHRFESA-N. The full InChI is InChI=1S/3C23H27N3O4S.C22H27N5O4S.2C22H25N3O4S/c24-23-22-19(16-31(28,29)25-23)9-4-10-20(22)30-15-18-8-5-13-26(14-18)21(27)12-11-17-6-2-1-3-7-17;2*24-23-22-18(16-31(28,29)25-23)9-6-11-20(22)30-15-19-10-4-5-14-26(19)21(27)13-12-17-7-2-1-3-8-17;1-26(2)19-11-16(8-9-24-19)22(28)27-10-4-5-15(12-27)13-31-18-7-3-6-17-14-32(29,30)25-21(23)20(17)18;23-22-21-18(15-30(27,28)24-22)9-4-10-19(21)29-14-17-8-5-11-25(13-17)20(26)12-16-6-2-1-3-7-16;23-22-21-17(15-30(27,28)24-22)9-6-11-19(21)29-14-18-10-4-5-12-25(18)20(26)13-16-7-2-1-3-8-16/h1-4,6-7,9-10,18H,5,8,11-16H2,(H2,24,25);2*1-3,6-9,11,19H,4-5,10,12-16H2,(H2,24,25);3,6-9,11,15H,4-5,10,12-14H2,1-2H3,(H2,23,25);1-4,6-7,9-10,17H,5,8,11-15H2,(H2,23,24);1-3,6-9,11,18H,4-5,10,12-15H2,(H2,23,24)/t18-;2*19-;15-;17-;18-/m011001/s1.
What are the key properties of [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(dimethylamino)-4-pyridinyl]methanone;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-phenylethanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-phenylethanone;bis(1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-phenylpropan-1-one);1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-phenylpropan-1-one?
[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(dimethylamino)-4-pyridinyl]methanone;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-phenylethanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-phenylethanone;bis(1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-phenylpropan-1-one);1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-phenylpropan-1-one has a molecular weight of 2637.27 g/mol, XLogP of 13.70, 33 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(dimethylamino)-4-pyridinyl]methanone;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-phenylethanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-phenylethanone;bis(1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-phenylpropan-1-one);1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 158330666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).