1-[4-[4-[(4-acetylpiperazin-1-yl)-(4-chlorophenyl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;[5-(2-chloro-5-methoxy-4-pyridinyl)-2-(1H-imidazol-2-yl)thiophen-3-yl]-(4-chlorophenyl)methanol;N-[4-[4-[(4-chlorophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]acetamide;methyl N-[4-[4-[(4-chlorophenyl)-hydroxymethyl]-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]-2-pyridinyl]carbamate;(2-methylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol

C115H101Cl5N22O10S5 — CID 161892146

IUPAC1-[4-[4-[(4-acetylpiperazin-1-yl)-(4-chlorophenyl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;[5-(2-chloro-5-methoxy-4-pyridinyl)-2-(1H-imidazol-2-yl)thiophen-3-yl]-(4-chlorophenyl)methanol;N-[4-[4-[(4-chlorophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]acetamide;methyl N-[4-[4-[(4-chlorophenyl)-hydroxymethyl]-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]-2-pyridinyl]carbamate;(2-methylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol
SMILESCC1=CC=CC=C1C(C2=C(SC(=C2)C3=CC=NC=C3)C4=NN=CC4)O.CC(=O)CC1=NC=CC(=C1)C2=CC(=C(S2)C3=NC=NN3)C(C4=CC=C(C=C4)Cl)N5CCN(CC5)C(=O)C.CC(=O)NC1=NC=CC(=C1)C2=CC(=C(S2)C3=NC=CN3)C(C4=CC=C(C=C4)Cl)N5CCC[C@H]5CO.COC1=CN=C(C=C1C2=CC(=C(S2)C3=NC=CN3)C(C4=CC=C(C=C4)Cl)O)Cl.COC(=O)NC1=NC=CC(=C1)C2=C(C(=C(S2)C3=NC=CN3)C(C4=CC=C(C=C4)Cl)O)[N+]#[C-]
InChIInChI=1S/C27H27ClN6O2S.C26H26ClN5O2S.C22H16ClN5O3S.C20H15Cl2N3O2S.C20H17N3OS/c1-17(35)13-22-14-20(7-8-29-22)24-15-23(26(37-24)27-30-16-31-32-27)25(19-3-5-21(28)6-4-19)34-11-9-33(10-12-34)18(2)36;1-16(34)31-23-13-18(8-9-28-23)22-14-21(25(35-22)26-29-10-11-30-26)24(17-4-6-19(27)7-5-17)32-12-2-3-20(32)15-33;1-24-17-16(18(29)12-3-5-14(23)6-4-12)20(21-26-9-10-27-21)32-19(17)13-7-8-25-15(11-13)28-22(30)31-2;1-27-15-10-25-17(22)9-13(15)16-8-14(19(28-16)20-23-6-7-24-20)18(26)11-2-4-12(21)5-3-11;1-13-4-2-3-5-15(13)19(24)16-12-18(14-6-9-21-10-7-14)25-20(16)17-8-11-22-23-17/h3-8,14-16,25H,9-13H2,1-2H3,(H,30,31,32);4-11,13-14,20,24,33H,2-3,12,15H2,1H3,(H,29,30)(H,28,31,34);3-11,18,29H,2H3,(H,26,27)(H,25,28,30);2-10,18,26H,1H3,(H,23,24);2-7,9-12,19,24H,8H2,1H3/t;20-,24?;;;/m.0.../s1
InChIKeyYEGSDLOWFWBUGM-IPFXXUSESA-N
MW2288.80 g/mol
LogP—
Rot. Bonds29

About 1-[4-[4-[(4-acetylpiperazin-1-yl)-(4-chlorophenyl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;[5-(2-chloro-5-methoxy-4-pyridinyl)-2-(1H-imidazol-2-yl)thiophen-3-yl]-(4-chlorophenyl)methanol;N-[4-[4-[(4-chlorophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]acetamide;methyl N-[4-[4-[(4-chlorophenyl)-hydroxymethyl]-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]-2-pyridinyl]carbamate;(2-methylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol

1-[4-[4-[(4-acetylpiperazin-1-yl)-(4-chlorophenyl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;[5-(2-chloro-5-methoxy-4-pyridinyl)-2-(1H-imidazol-2-yl)thiophen-3-yl]-(4-chlorophenyl)methanol;N-[4-[4-[(4-chlorophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]acetamide;methyl N-[4-[4-[(4-chlorophenyl)-hydroxymethyl]-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]-2-pyridinyl]carbamate;(2-methylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol (PubChem CID 161892146) has the molecular formula C115H101Cl5N22O10S5 and a molecular weight of 2288.80 g/mol. Its IUPAC name is 1-[4-[4-[(4-acetylpiperazin-1-yl)-(4-chlorophenyl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;[5-(2-chloro-5-methoxy-4-pyridinyl)-2-(1H-imidazol-2-yl)thiophen-3-yl]-(4-chlorophenyl)methanol;N-[4-[4-[(4-chlorophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]acetamide;methyl N-[4-[4-[(4-chlorophenyl)-hydroxymethyl]-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]-2-pyridinyl]carbamate;(2-methylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol.

Molecular Properties

Compound Name1-[4-[4-[(4-acetylpiperazin-1-yl)-(4-chlorophenyl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;[5-(2-chloro-5-methoxy-4-pyridinyl)-2-(1H-imidazol-2-yl)thiophen-3-yl]-(4-chlorophenyl)methanol;N-[4-[4-[(4-chlorophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]acetamide;methyl N-[4-[4-[(4-chlorophenyl)-hydroxymethyl]-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]-2-pyridinyl]carbamate;(2-methylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol
PubChem CID161892146
Molecular FormulaC115H101Cl5N22O10S5
Molecular Weight2288.80 g/mol
Exact Mass2287.51
IUPAC Name1-[4-[4-[(4-acetylpiperazin-1-yl)-(4-chlorophenyl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;[5-(2-chloro-5-methoxy-4-pyridinyl)-2-(1H-imidazol-2-yl)thiophen-3-yl]-(4-chlorophenyl)methanol;N-[4-[4-[(4-chlorophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]acetamide;methyl N-[4-[4-[(4-chlorophenyl)-hydroxymethyl]-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]-2-pyridinyl]carbamate;(2-methylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol
SMILESCC1=CC=CC=C1C(C2=C(SC(=C2)C3=CC=NC=C3)C4=NN=CC4)O.CC(=O)CC1=NC=CC(=C1)C2=CC(=C(S2)C3=NC=NN3)C(C4=CC=C(C=C4)Cl)N5CCN(CC5)C(=O)C.CC(=O)NC1=NC=CC(=C1)C2=CC(=C(S2)C3=NC=CN3)C(C4=CC=C(C=C4)Cl)N5CCC[C@H]5CO.COC1=CN=C(C=C1C2=CC(=C(S2)C3=NC=CN3)C(C4=CC=C(C=C4)Cl)O)Cl.COC(=O)NC1=NC=CC(=C1)C2=C(C(=C(S2)C3=NC=CN3)C(C4=CC=C(C=C4)Cl)O)[N+]#[C-]
InChIInChI=1S/C27H27ClN6O2S.C26H26ClN5O2S.C22H16ClN5O3S.C20H15Cl2N3O2S.C20H17N3OS/c1-17(35)13-22-14-20(7-8-29-22)24-15-23(26(37-24)27-30-16-31-32-27)25(19-3-5-21(28)6-4-19)34-11-9-33(10-12-34)18(2)36;1-16(34)31-23-13-18(8-9-28-23)22-14-21(25(35-22)26-29-10-11-30-26)24(17-4-6-19(27)7-5-17)32-12-2-3-20(32)15-33;1-24-17-16(18(29)12-3-5-14(23)6-4-12)20(21-26-9-10-27-21)32-19(17)13-7-8-25-15(11-13)28-22(30)31-2;1-27-15-10-25-17(22)9-13(15)16-8-14(19(28-16)20-23-6-7-24-20)18(26)11-2-4-12(21)5-3-11;1-13-4-2-3-5-15(13)19(24)16-12-18(14-6-9-21-10-7-14)25-20(16)17-8-11-22-23-17/h3-8,14-16,25H,9-13H2,1-2H3,(H,30,31,32);4-11,13-14,20,24,33H,2-3,12,15H2,1H3,(H,29,30)(H,28,31,34);3-11,18,29H,2H3,(H,26,27)(H,25,28,30);2-10,18,26H,1H3,(H,23,24);2-7,9-12,19,24H,8H2,1H3/t;20-,24?;;;/m.0.../s1
InChIKeyYEGSDLOWFWBUGM-IPFXXUSESA-N
XLogP—
TPSA564.00 Ų
H-Bond Donors10
H-Bond Acceptors30
Rotatable Bonds29
Heavy Atoms157
Complexity3230

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002288.80
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 1-[4-[4-[(4-acetylpiperazin-1-yl)-(4-chlorophenyl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;[5-(2-chloro-5-methoxy-4-pyridinyl)-2-(1H-imidazol-2-yl)thiophen-3-yl]-(4-chlorophenyl)methanol;N-[4-[4-[(4-chlorophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]acetamide;methyl N-[4-[4-[(4-chlorophenyl)-hydroxymethyl]-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]-2-pyridinyl]carbamate;(2-methylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(4-acetylpiperazin-1-yl)-(4-chlorophenyl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;[5-(2-chloro-5-methoxy-4-pyridinyl)-2-(1H-imidazol-2-yl)thiophen-3-yl]-(4-chlorophenyl)methanol;N-[4-[4-[(4-chlorophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]acetamide;methyl N-[4-[4-[(4-chlorophenyl)-hydroxymethyl]-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]-2-pyridinyl]carbamate;(2-methylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol?
The IUPAC name of 1-[4-[4-[(4-acetylpiperazin-1-yl)-(4-chlorophenyl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;[5-(2-chloro-5-methoxy-4-pyridinyl)-2-(1H-imidazol-2-yl)thiophen-3-yl]-(4-chlorophenyl)methanol;N-[4-[4-[(4-chlorophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]acetamide;methyl N-[4-[4-[(4-chlorophenyl)-hydroxymethyl]-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]-2-pyridinyl]carbamate;(2-methylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol (CID 161892146) is 1-[4-[4-[(4-acetylpiperazin-1-yl)-(4-chlorophenyl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;[5-(2-chloro-5-methoxy-4-pyridinyl)-2-(1H-imidazol-2-yl)thiophen-3-yl]-(4-chlorophenyl)methanol;N-[4-[4-[(4-chlorophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]acetamide;methyl N-[4-[4-[(4-chlorophenyl)-hydroxymethyl]-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]-2-pyridinyl]carbamate;(2-methylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol.
What is the SMILES notation for 1-[4-[4-[(4-acetylpiperazin-1-yl)-(4-chlorophenyl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;[5-(2-chloro-5-methoxy-4-pyridinyl)-2-(1H-imidazol-2-yl)thiophen-3-yl]-(4-chlorophenyl)methanol;N-[4-[4-[(4-chlorophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]acetamide;methyl N-[4-[4-[(4-chlorophenyl)-hydroxymethyl]-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]-2-pyridinyl]carbamate;(2-methylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol?
The canonical SMILES for 1-[4-[4-[(4-acetylpiperazin-1-yl)-(4-chlorophenyl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;[5-(2-chloro-5-methoxy-4-pyridinyl)-2-(1H-imidazol-2-yl)thiophen-3-yl]-(4-chlorophenyl)methanol;N-[4-[4-[(4-chlorophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]acetamide;methyl N-[4-[4-[(4-chlorophenyl)-hydroxymethyl]-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]-2-pyridinyl]carbamate;(2-methylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol is CC1=CC=CC=C1C(C2=C(SC(=C2)C3=CC=NC=C3)C4=NN=CC4)O.CC(=O)CC1=NC=CC(=C1)C2=CC(=C(S2)C3=NC=NN3)C(C4=CC=C(C=C4)Cl)N5CCN(CC5)C(=O)C.CC(=O)NC1=NC=CC(=C1)C2=CC(=C(S2)C3=NC=CN3)C(C4=CC=C(C=C4)Cl)N5CCC[C@H]5CO.COC1=CN=C(C=C1C2=CC(=C(S2)C3=NC=CN3)C(C4=CC=C(C=C4)Cl)O)Cl.COC(=O)NC1=NC=CC(=C1)C2=C(C(=C(S2)C3=NC=CN3)C(C4=CC=C(C=C4)Cl)O)[N+]#[C-].
What is the InChIKey of 1-[4-[4-[(4-acetylpiperazin-1-yl)-(4-chlorophenyl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;[5-(2-chloro-5-methoxy-4-pyridinyl)-2-(1H-imidazol-2-yl)thiophen-3-yl]-(4-chlorophenyl)methanol;N-[4-[4-[(4-chlorophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]acetamide;methyl N-[4-[4-[(4-chlorophenyl)-hydroxymethyl]-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]-2-pyridinyl]carbamate;(2-methylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol?
The InChIKey is YEGSDLOWFWBUGM-IPFXXUSESA-N. The full InChI is InChI=1S/C27H27ClN6O2S.C26H26ClN5O2S.C22H16ClN5O3S.C20H15Cl2N3O2S.C20H17N3OS/c1-17(35)13-22-14-20(7-8-29-22)24-15-23(26(37-24)27-30-16-31-32-27)25(19-3-5-21(28)6-4-19)34-11-9-33(10-12-34)18(2)36;1-16(34)31-23-13-18(8-9-28-23)22-14-21(25(35-22)26-29-10-11-30-26)24(17-4-6-19(27)7-5-17)32-12-2-3-20(32)15-33;1-24-17-16(18(29)12-3-5-14(23)6-4-12)20(21-26-9-10-27-21)32-19(17)13-7-8-25-15(11-13)28-22(30)31-2;1-27-15-10-25-17(22)9-13(15)16-8-14(19(28-16)20-23-6-7-24-20)18(26)11-2-4-12(21)5-3-11;1-13-4-2-3-5-15(13)19(24)16-12-18(14-6-9-21-10-7-14)25-20(16)17-8-11-22-23-17/h3-8,14-16,25H,9-13H2,1-2H3,(H,30,31,32);4-11,13-14,20,24,33H,2-3,12,15H2,1H3,(H,29,30)(H,28,31,34);3-11,18,29H,2H3,(H,26,27)(H,25,28,30);2-10,18,26H,1H3,(H,23,24);2-7,9-12,19,24H,8H2,1H3/t;20-,24?;;;/m.0.../s1.
What are the key properties of 1-[4-[4-[(4-acetylpiperazin-1-yl)-(4-chlorophenyl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;[5-(2-chloro-5-methoxy-4-pyridinyl)-2-(1H-imidazol-2-yl)thiophen-3-yl]-(4-chlorophenyl)methanol;N-[4-[4-[(4-chlorophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]acetamide;methyl N-[4-[4-[(4-chlorophenyl)-hydroxymethyl]-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]-2-pyridinyl]carbamate;(2-methylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol?
1-[4-[4-[(4-acetylpiperazin-1-yl)-(4-chlorophenyl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;[5-(2-chloro-5-methoxy-4-pyridinyl)-2-(1H-imidazol-2-yl)thiophen-3-yl]-(4-chlorophenyl)methanol;N-[4-[4-[(4-chlorophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]acetamide;methyl N-[4-[4-[(4-chlorophenyl)-hydroxymethyl]-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]-2-pyridinyl]carbamate;(2-methylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol has a molecular weight of 2288.80 g/mol, XLogP of not available, 29 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(4-acetylpiperazin-1-yl)-(4-chlorophenyl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;[5-(2-chloro-5-methoxy-4-pyridinyl)-2-(1H-imidazol-2-yl)thiophen-3-yl]-(4-chlorophenyl)methanol;N-[4-[4-[(4-chlorophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]acetamide;methyl N-[4-[4-[(4-chlorophenyl)-hydroxymethyl]-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]-2-pyridinyl]carbamate;(2-methylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol is sourced from PubChem (CID 161892146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).