1-[7-methyl-1-[3-(3-pentyl-8-azabicyclo[3.2.1]octan-8-yl)propyl]indol-3-yl]ethanone;1-[7-methyl-1-[3-[4-(2-phenoxyethyl)piperazin-1-yl]propyl]indol-3-yl]ethanone;1-[7-methyl-1-[3-[3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone;1-[7-methyl-1-[3-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propyl]indol-3-yl]ethanone

C107H136N12O6 — CID 158581578

IUPAC1-[7-methyl-1-[3-(3-pentyl-8-azabicyclo[3.2.1]octan-8-yl)propyl]indol-3-yl]ethanone;1-[7-methyl-1-[3-[4-(2-phenoxyethyl)piperazin-1-yl]propyl]indol-3-yl]ethanone;1-[7-methyl-1-[3-[3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone;1-[7-methyl-1-[3-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propyl]indol-3-yl]ethanone
SMILESCC(=O)c1cn(CCCN2C3CCC2CC(CCc2ccccc2)C3)c2c(C)cccc12.CC(=O)c1cn(CCCN2CCC(c3nc(-c4cccnc4)no3)CC2)c2c(C)cccc12.CC(=O)c1cn(CCCN2CCN(CCOc3ccccc3)CC2)c2c(C)cccc12.CCCCCC1CC2CCC(C1)N2CCCn1cc(C(C)=O)c2cccc(C)c21
InChIInChI=1S/C29H36N2O.C26H29N5O2.C26H33N3O2.C26H38N2O/c1-21-8-6-11-27-28(22(2)32)20-30(29(21)27)16-7-17-31-25-14-15-26(31)19-24(18-25)13-12-23-9-4-3-5-10-23;1-18-6-3-8-22-23(19(2)32)17-31(24(18)22)13-5-12-30-14-9-20(10-15-30)26-28-25(29-33-26)21-7-4-11-27-16-21;1-21-8-6-11-24-25(22(2)30)20-29(26(21)24)13-7-12-27-14-16-28(17-15-27)18-19-31-23-9-4-3-5-10-23;1-4-5-6-10-21-16-22-12-13-23(17-21)28(22)15-8-14-27-18-25(20(3)29)24-11-7-9-19(2)26(24)27/h3-6,8-11,20,24-26H,7,12-19H2,1-2H3;3-4,6-8,11,16-17,20H,5,9-10,12-15H2,1-2H3;3-6,8-11,20H,7,12-19H2,1-2H3;7,9,11,18,21-23H,4-6,8,10,12-17H2,1-3H3
InChIKeyHTHWCJFCDDECJI-UHFFFAOYSA-N
MW1686.34 g/mol
LogP21.89
Rot. Bonds33

About 1-[7-methyl-1-[3-(3-pentyl-8-azabicyclo[3.2.1]octan-8-yl)propyl]indol-3-yl]ethanone;1-[7-methyl-1-[3-[4-(2-phenoxyethyl)piperazin-1-yl]propyl]indol-3-yl]ethanone;1-[7-methyl-1-[3-[3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone;1-[7-methyl-1-[3-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propyl]indol-3-yl]ethanone

1-[7-methyl-1-[3-(3-pentyl-8-azabicyclo[3.2.1]octan-8-yl)propyl]indol-3-yl]ethanone;1-[7-methyl-1-[3-[4-(2-phenoxyethyl)piperazin-1-yl]propyl]indol-3-yl]ethanone;1-[7-methyl-1-[3-[3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone;1-[7-methyl-1-[3-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propyl]indol-3-yl]ethanone (PubChem CID 158581578) has the molecular formula C107H136N12O6 and a molecular weight of 1686.34 g/mol. Its IUPAC name is 1-[7-methyl-1-[3-(3-pentyl-8-azabicyclo[3.2.1]octan-8-yl)propyl]indol-3-yl]ethanone;1-[7-methyl-1-[3-[4-(2-phenoxyethyl)piperazin-1-yl]propyl]indol-3-yl]ethanone;1-[7-methyl-1-[3-[3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone;1-[7-methyl-1-[3-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propyl]indol-3-yl]ethanone.

Molecular Properties

Compound Name1-[7-methyl-1-[3-(3-pentyl-8-azabicyclo[3.2.1]octan-8-yl)propyl]indol-3-yl]ethanone;1-[7-methyl-1-[3-[4-(2-phenoxyethyl)piperazin-1-yl]propyl]indol-3-yl]ethanone;1-[7-methyl-1-[3-[3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone;1-[7-methyl-1-[3-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propyl]indol-3-yl]ethanone
PubChem CID158581578
Molecular FormulaC107H136N12O6
Molecular Weight1686.34 g/mol
Exact Mass1685.07
IUPAC Name1-[7-methyl-1-[3-(3-pentyl-8-azabicyclo[3.2.1]octan-8-yl)propyl]indol-3-yl]ethanone;1-[7-methyl-1-[3-[4-(2-phenoxyethyl)piperazin-1-yl]propyl]indol-3-yl]ethanone;1-[7-methyl-1-[3-[3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone;1-[7-methyl-1-[3-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propyl]indol-3-yl]ethanone
SMILESCC(=O)c1cn(CCCN2C3CCC2CC(CCc2ccccc2)C3)c2c(C)cccc12.CC(=O)c1cn(CCCN2CCC(c3nc(-c4cccnc4)no3)CC2)c2c(C)cccc12.CC(=O)c1cn(CCCN2CCN(CCOc3ccccc3)CC2)c2c(C)cccc12.CCCCCC1CC2CCC(C1)N2CCCn1cc(C(C)=O)c2cccc(C)c21
InChIInChI=1S/C29H36N2O.C26H29N5O2.C26H33N3O2.C26H38N2O/c1-21-8-6-11-27-28(22(2)32)20-30(29(21)27)16-7-17-31-25-14-15-26(31)19-24(18-25)13-12-23-9-4-3-5-10-23;1-18-6-3-8-22-23(19(2)32)17-31(24(18)22)13-5-12-30-14-9-20(10-15-30)26-28-25(29-33-26)21-7-4-11-27-16-21;1-21-8-6-11-24-25(22(2)30)20-29(26(21)24)13-7-12-27-14-16-28(17-15-27)18-19-31-23-9-4-3-5-10-23;1-4-5-6-10-21-16-22-12-13-23(17-21)28(22)15-8-14-27-18-25(20(3)29)24-11-7-9-19(2)26(24)27/h3-6,8-11,20,24-26H,7,12-19H2,1-2H3;3-4,6-8,11,16-17,20H,5,9-10,12-15H2,1-2H3;3-6,8-11,20H,7,12-19H2,1-2H3;7,9,11,18,21-23H,4-6,8,10,12-17H2,1-3H3
InChIKeyHTHWCJFCDDECJI-UHFFFAOYSA-N
XLogP21.89
TPSA165.24 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds33
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001686.34
LogP ≤ 521.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[7-methyl-1-[3-(3-pentyl-8-azabicyclo[3.2.1]octan-8-yl)propyl]indol-3-yl]ethanone;1-[7-methyl-1-[3-[4-(2-phenoxyethyl)piperazin-1-yl]propyl]indol-3-yl]ethanone;1-[7-methyl-1-[3-[3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone;1-[7-methyl-1-[3-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propyl]indol-3-yl]ethanone with MolForge

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Related Compounds

5-[2-[3-([1]Benzofuro[3,2-c]carbazol-5-yl)-2-pyridinyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-[[4-[9-[2-[2-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-pyridinyl]-6-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-3-yl]-6-methyl-1,3,5-triazin-2-yl]methyl]-[1]benzofuro[3,2-c]carbazole
CID 156354850
1-[2-[3-[2-(Dimethylamino)ethoxy]anilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[(4,6-dimethyl-2-pyridinyl)amino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[(4-methoxy-2-pyridinyl)amino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[3-(4-propanoylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[3-(4-prop-2-enoylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-(pyridin-2-ylamino)pyrimidin-4-yl]indole-3-carboxamide
CID 157354125
7-methoxy-1-[3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]-N-(2-methylpropyl)indole-3-carboxamide;7-methoxy-N-(2-methylpropyl)-1-[3-[4-(2-phenoxyethyl)piperazin-1-yl]propyl]indole-3-carboxamide;7-methoxy-N-(2-methylpropyl)-1-[3-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propyl]indole-3-carboxamide
CID 157598686
1-benzyl-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;2-(3H-dibenzofuran-3-id-4-yl)-1-(2,6-dimethylphenyl)benzimidazole;2-(3H-dibenzofuran-3-id-4-yl)-1-ethylbenzimidazole;2-(3H-dibenzofuran-3-id-4-yl)-1-phenylbenzimidazole;2-(3H-dibenzofuran-3-id-4-yl)-1-propan-2-ylbenzimidazole;pentakis(iridium);pentakis(trimethyl-(6-phenyl-3-pyridinyl)germane)
CID 157601255
1,6-Dimethyl-9-phenylcarbazole;3,6-dimethyl-9-phenylcarbazole;9-(3,5-dimethylphenyl)carbazole;2,4-dimethyl-6-phenyl-1,3,5-triazine;ethane;8-oxa-3,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-oxa-3,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-oxa-4,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-oxa-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 157681448
2-Carbazol-9-yl-[1]benzofuro[2,3-d]pyrimidine;4-carbazol-9-yl-[1]benzofuro[2,3-d]pyrimidine;2-carbazol-9-yl-4-phenyl-[1]benzofuro[2,3-d]pyrimidine;bis(2-carbazol-9-yl-4-pyridin-4-yl-[1]benzofuro[2,3-d]pyrimidine)
CID 157715922
2-(3-Carbazol-9-ylphenyl)-[1]benzofuro[2,3-d]pyrimidine;2-(4-carbazol-9-ylphenyl)-[1]benzofuro[2,3-d]pyrimidine;4-carbazol-9-yl-2-phenyl-[1]benzofuro[2,3-d]pyrimidine;2,4-di(carbazol-9-yl)-[1]benzofuro[2,3-d]pyrimidine
CID 157814683
Cyclopropyl-[7-methoxy-1-[3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]indol-3-yl]methanone;cyclopropyl-[7-methoxy-1-[3-[4-(2-phenoxyethyl)piperazin-1-yl]propyl]indol-3-yl]methanone;cyclopropyl-[7-methoxy-1-[3-[3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]methanone;cyclopropyl-[7-methoxy-1-[3-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propyl]indol-3-yl]methanone
CID 158106204
2-[2-[3-(1,3-Benzoxazol-2-yl)-2-pyridinyl]-3-pyridinyl]-1,3-benzoxazole;2-[5-[5-(1,3-benzoxazol-2-yl)-3-pyridinyl]-3-pyridinyl]-1,3-benzoxazole;1-phenyl-2-[2-[3-(1-phenylbenzimidazol-2-yl)-2-pyridinyl]-3-pyridinyl]benzimidazole;1-phenyl-2-[5-[5-(1-phenylbenzimidazol-2-yl)-3-pyridinyl]-3-pyridinyl]benzimidazole;2-propan-2-yl-1,3-benzoxazole
CID 158210118
1-[7-methoxy-1-[2-methyl-3-[4-(2-phenylethyl)-1,4-diazepan-1-yl]propyl]indol-3-yl]ethanone;1-[7-methoxy-1-[2-methyl-3-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propyl]indol-3-yl]ethanone;1-[4-methoxy-3-[3-(3-pentyl-8-azabicyclo[3.2.1]octan-8-yl)propyl]-3H-inden-1-yl]ethanone;1-[7-methoxy-1-[3-(2-phenoxyethylamino)propyl]indol-3-yl]-2-phenylethanone
CID 158306173
1-[2-[4-[(4-Acetylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-(4-methoxyanilino)pyrimidin-4-yl]indole-3-carboxamide;1-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[4-(3-pyrrolidin-1-ylpropyl)anilino]pyrimidin-4-yl]indole-3-carboxamide
CID 158532513
Bis(2,4-dimethyl-5-(2,3,5-trimethylphenyl)-[1,3]oxazolo[4,5-b]pyridin-4-ium);1-[2,6-di(propan-2-yl)phenyl]-2-ethyl-5-methyl-4-(2-methylphenyl)imidazo[4,5-c]pyridin-5-ium;methane;4-methyl-2-propan-2-yl-5-(2,3,5-trimethylphenyl)-[1,3]oxazolo[4,5-b]pyridin-4-ium;4-methyl-5-(2,3,5-trimethylphenyl)-[1,3]oxazolo[4,5-b]pyridin-4-ium
CID 158535786

Frequently Asked Questions

What is the IUPAC name of 1-[7-methyl-1-[3-(3-pentyl-8-azabicyclo[3.2.1]octan-8-yl)propyl]indol-3-yl]ethanone;1-[7-methyl-1-[3-[4-(2-phenoxyethyl)piperazin-1-yl]propyl]indol-3-yl]ethanone;1-[7-methyl-1-[3-[3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone;1-[7-methyl-1-[3-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propyl]indol-3-yl]ethanone?
The IUPAC name of 1-[7-methyl-1-[3-(3-pentyl-8-azabicyclo[3.2.1]octan-8-yl)propyl]indol-3-yl]ethanone;1-[7-methyl-1-[3-[4-(2-phenoxyethyl)piperazin-1-yl]propyl]indol-3-yl]ethanone;1-[7-methyl-1-[3-[3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone;1-[7-methyl-1-[3-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propyl]indol-3-yl]ethanone (CID 158581578) is 1-[7-methyl-1-[3-(3-pentyl-8-azabicyclo[3.2.1]octan-8-yl)propyl]indol-3-yl]ethanone;1-[7-methyl-1-[3-[4-(2-phenoxyethyl)piperazin-1-yl]propyl]indol-3-yl]ethanone;1-[7-methyl-1-[3-[3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone;1-[7-methyl-1-[3-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propyl]indol-3-yl]ethanone.
What is the SMILES notation for 1-[7-methyl-1-[3-(3-pentyl-8-azabicyclo[3.2.1]octan-8-yl)propyl]indol-3-yl]ethanone;1-[7-methyl-1-[3-[4-(2-phenoxyethyl)piperazin-1-yl]propyl]indol-3-yl]ethanone;1-[7-methyl-1-[3-[3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone;1-[7-methyl-1-[3-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propyl]indol-3-yl]ethanone?
The canonical SMILES for 1-[7-methyl-1-[3-(3-pentyl-8-azabicyclo[3.2.1]octan-8-yl)propyl]indol-3-yl]ethanone;1-[7-methyl-1-[3-[4-(2-phenoxyethyl)piperazin-1-yl]propyl]indol-3-yl]ethanone;1-[7-methyl-1-[3-[3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone;1-[7-methyl-1-[3-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propyl]indol-3-yl]ethanone is CC(=O)c1cn(CCCN2C3CCC2CC(CCc2ccccc2)C3)c2c(C)cccc12.CC(=O)c1cn(CCCN2CCC(c3nc(-c4cccnc4)no3)CC2)c2c(C)cccc12.CC(=O)c1cn(CCCN2CCN(CCOc3ccccc3)CC2)c2c(C)cccc12.CCCCCC1CC2CCC(C1)N2CCCn1cc(C(C)=O)c2cccc(C)c21.
What is the InChIKey of 1-[7-methyl-1-[3-(3-pentyl-8-azabicyclo[3.2.1]octan-8-yl)propyl]indol-3-yl]ethanone;1-[7-methyl-1-[3-[4-(2-phenoxyethyl)piperazin-1-yl]propyl]indol-3-yl]ethanone;1-[7-methyl-1-[3-[3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone;1-[7-methyl-1-[3-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propyl]indol-3-yl]ethanone?
The InChIKey is HTHWCJFCDDECJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O.C26H29N5O2.C26H33N3O2.C26H38N2O/c1-21-8-6-11-27-28(22(2)32)20-30(29(21)27)16-7-17-31-25-14-15-26(31)19-24(18-25)13-12-23-9-4-3-5-10-23;1-18-6-3-8-22-23(19(2)32)17-31(24(18)22)13-5-12-30-14-9-20(10-15-30)26-28-25(29-33-26)21-7-4-11-27-16-21;1-21-8-6-11-24-25(22(2)30)20-29(26(21)24)13-7-12-27-14-16-28(17-15-27)18-19-31-23-9-4-3-5-10-23;1-4-5-6-10-21-16-22-12-13-23(17-21)28(22)15-8-14-27-18-25(20(3)29)24-11-7-9-19(2)26(24)27/h3-6,8-11,20,24-26H,7,12-19H2,1-2H3;3-4,6-8,11,16-17,20H,5,9-10,12-15H2,1-2H3;3-6,8-11,20H,7,12-19H2,1-2H3;7,9,11,18,21-23H,4-6,8,10,12-17H2,1-3H3.
What are the key properties of 1-[7-methyl-1-[3-(3-pentyl-8-azabicyclo[3.2.1]octan-8-yl)propyl]indol-3-yl]ethanone;1-[7-methyl-1-[3-[4-(2-phenoxyethyl)piperazin-1-yl]propyl]indol-3-yl]ethanone;1-[7-methyl-1-[3-[3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone;1-[7-methyl-1-[3-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propyl]indol-3-yl]ethanone?
1-[7-methyl-1-[3-(3-pentyl-8-azabicyclo[3.2.1]octan-8-yl)propyl]indol-3-yl]ethanone;1-[7-methyl-1-[3-[4-(2-phenoxyethyl)piperazin-1-yl]propyl]indol-3-yl]ethanone;1-[7-methyl-1-[3-[3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone;1-[7-methyl-1-[3-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propyl]indol-3-yl]ethanone has a molecular weight of 1686.34 g/mol, XLogP of 21.89, 33 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-methyl-1-[3-(3-pentyl-8-azabicyclo[3.2.1]octan-8-yl)propyl]indol-3-yl]ethanone;1-[7-methyl-1-[3-[4-(2-phenoxyethyl)piperazin-1-yl]propyl]indol-3-yl]ethanone;1-[7-methyl-1-[3-[3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone;1-[7-methyl-1-[3-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propyl]indol-3-yl]ethanone is sourced from PubChem (CID 158581578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).