[2-(azetidin-1-yl)-4-chloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol;[2,4-bis[methoxy(methyl)amino]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-(3-ethylazetidin-1-yl)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-(3-methylazetidin-1-yl)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[5-(trifluoromethyl)-2-pyridinyl]methanol

C136H121Cl4F9N28O6 — CID 157375050

IUPAC[2-(azetidin-1-yl)-4-chloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol;[2,4-bis[methoxy(methyl)amino]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-(3-ethylazetidin-1-yl)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-(3-methylazetidin-1-yl)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[5-(trifluoromethyl)-2-pyridinyl]methanol
SMILESCC1CN(c2nc3ccc(C(O)(c4ccc(C(F)(F)F)cn4)c4cncn4C)cc3c(Cl)c2Cc2ccc(-n3cccn3)cc2)C1.CCC1CN(c2nc3ccc(C(O)(c4ccc(C(F)(F)F)nc4)c4cncn4C)cc3c(Cl)c2Cc2ccc(-n3cccn3)cc2)C1.CON(C)c1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(N(C)OC)c1Cc1ccc(-n2cccn2)cc1.Cn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2nc(N3CCC3)c(Cc3ccc(-n4cccn4)cc3)c(Cl)c2c1
InChIInChI=1S/C35H31ClF3N7O.C34H29ClF3N7O.C34H33F3N8O3.C33H28Cl2N6O/c1-3-22-19-45(20-22)33-28(15-23-5-9-26(10-6-23)46-14-4-13-42-46)32(36)27-16-24(7-11-29(27)43-33)34(47,31-18-40-21-44(31)2)25-8-12-30(41-17-25)35(37,38)39;1-21-18-44(19-21)32-27(14-22-4-8-25(9-5-22)45-13-3-12-41-45)31(35)26-15-23(6-10-28(26)42-32)33(46,30-17-39-20-43(30)2)29-11-7-24(16-40-29)34(36,37)38;1-42-21-38-20-30(42)33(46,24-10-14-29(39-19-24)34(35,36)37)23-9-13-28-26(18-23)31(43(2)47-4)27(32(41-28)44(3)48-5)17-22-7-11-25(12-8-22)45-16-6-15-40-45;1-39-21-36-20-30(39)33(42,23-6-9-25(34)10-7-23)24-8-13-29-27(19-24)31(35)28(32(38-29)40-15-3-16-40)18-22-4-11-26(12-5-22)41-17-2-14-37-41/h4-14,16-18,21-22,47H,3,15,19-20H2,1-2H3;3-13,15-17,20-21,46H,14,18-19H2,1-2H3;6-16,18-21,46H,17H2,1-5H3;2,4-14,17,19-21,42H,3,15-16,18H2,1H3
InChIKeyBKFNEUNSFDJDDR-UHFFFAOYSA-N
MW2556.45 g/mol
LogP25.48
Rot. Bonds32

About [2-(azetidin-1-yl)-4-chloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol;[2,4-bis[methoxy(methyl)amino]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-(3-ethylazetidin-1-yl)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-(3-methylazetidin-1-yl)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[5-(trifluoromethyl)-2-pyridinyl]methanol

[2-(azetidin-1-yl)-4-chloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol;[2,4-bis[methoxy(methyl)amino]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-(3-ethylazetidin-1-yl)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-(3-methylazetidin-1-yl)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[5-(trifluoromethyl)-2-pyridinyl]methanol (PubChem CID 157375050) has the molecular formula C136H121Cl4F9N28O6 and a molecular weight of 2556.45 g/mol. Its IUPAC name is [2-(azetidin-1-yl)-4-chloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol;[2,4-bis[methoxy(methyl)amino]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-(3-ethylazetidin-1-yl)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-(3-methylazetidin-1-yl)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[5-(trifluoromethyl)-2-pyridinyl]methanol.

Molecular Properties

Compound Name[2-(azetidin-1-yl)-4-chloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol;[2,4-bis[methoxy(methyl)amino]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-(3-ethylazetidin-1-yl)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-(3-methylazetidin-1-yl)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[5-(trifluoromethyl)-2-pyridinyl]methanol
PubChem CID157375050
Molecular FormulaC136H121Cl4F9N28O6
Molecular Weight2556.45 g/mol
Exact Mass2552.86
IUPAC Name[2-(azetidin-1-yl)-4-chloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol;[2,4-bis[methoxy(methyl)amino]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-(3-ethylazetidin-1-yl)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-(3-methylazetidin-1-yl)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[5-(trifluoromethyl)-2-pyridinyl]methanol
SMILESCC1CN(c2nc3ccc(C(O)(c4ccc(C(F)(F)F)cn4)c4cncn4C)cc3c(Cl)c2Cc2ccc(-n3cccn3)cc2)C1.CCC1CN(c2nc3ccc(C(O)(c4ccc(C(F)(F)F)nc4)c4cncn4C)cc3c(Cl)c2Cc2ccc(-n3cccn3)cc2)C1.CON(C)c1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(N(C)OC)c1Cc1ccc(-n2cccn2)cc1.Cn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2nc(N3CCC3)c(Cc3ccc(-n4cccn4)cc3)c(Cl)c2c1
InChIInChI=1S/C35H31ClF3N7O.C34H29ClF3N7O.C34H33F3N8O3.C33H28Cl2N6O/c1-3-22-19-45(20-22)33-28(15-23-5-9-26(10-6-23)46-14-4-13-42-46)32(36)27-16-24(7-11-29(27)43-33)34(47,31-18-40-21-44(31)2)25-8-12-30(41-17-25)35(37,38)39;1-21-18-44(19-21)32-27(14-22-4-8-25(9-5-22)45-13-3-12-41-45)31(35)26-15-23(6-10-28(26)42-32)33(46,30-17-39-20-43(30)2)29-11-7-24(16-40-29)34(36,37)38;1-42-21-38-20-30(42)33(46,24-10-14-29(39-19-24)34(35,36)37)23-9-13-28-26(18-23)31(43(2)47-4)27(32(41-28)44(3)48-5)17-22-7-11-25(12-8-22)45-16-6-15-40-45;1-39-21-36-20-30(39)33(42,23-6-9-25(34)10-7-23)24-8-13-29-27(19-24)31(35)28(32(38-29)40-15-3-16-40)18-22-4-11-26(12-5-22)41-17-2-14-37-41/h4-14,16-18,21-22,47H,3,15,19-20H2,1-2H3;3-13,15-17,20-21,46H,14,18-19H2,1-2H3;6-16,18-21,46H,17H2,1-5H3;2,4-14,17,19-21,42H,3,15-16,18H2,1H3
InChIKeyBKFNEUNSFDJDDR-UHFFFAOYSA-N
XLogP25.48
TPSA348.37 Ų
H-Bond Donors4
H-Bond Acceptors34
Rotatable Bonds32
Heavy Atoms183
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002556.45
LogP ≤ 525.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-(azetidin-1-yl)-4-chloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol;[2,4-bis[methoxy(methyl)amino]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-(3-ethylazetidin-1-yl)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-(3-methylazetidin-1-yl)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[5-(trifluoromethyl)-2-pyridinyl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(azetidin-1-yl)-4-chloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol;[2,4-bis[methoxy(methyl)amino]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-(3-ethylazetidin-1-yl)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-(3-methylazetidin-1-yl)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[5-(trifluoromethyl)-2-pyridinyl]methanol?
The IUPAC name of [2-(azetidin-1-yl)-4-chloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol;[2,4-bis[methoxy(methyl)amino]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-(3-ethylazetidin-1-yl)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-(3-methylazetidin-1-yl)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[5-(trifluoromethyl)-2-pyridinyl]methanol (CID 157375050) is [2-(azetidin-1-yl)-4-chloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol;[2,4-bis[methoxy(methyl)amino]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-(3-ethylazetidin-1-yl)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-(3-methylazetidin-1-yl)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[5-(trifluoromethyl)-2-pyridinyl]methanol.
What is the SMILES notation for [2-(azetidin-1-yl)-4-chloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol;[2,4-bis[methoxy(methyl)amino]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-(3-ethylazetidin-1-yl)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-(3-methylazetidin-1-yl)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[5-(trifluoromethyl)-2-pyridinyl]methanol?
The canonical SMILES for [2-(azetidin-1-yl)-4-chloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol;[2,4-bis[methoxy(methyl)amino]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-(3-ethylazetidin-1-yl)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-(3-methylazetidin-1-yl)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[5-(trifluoromethyl)-2-pyridinyl]methanol is CC1CN(c2nc3ccc(C(O)(c4ccc(C(F)(F)F)cn4)c4cncn4C)cc3c(Cl)c2Cc2ccc(-n3cccn3)cc2)C1.CCC1CN(c2nc3ccc(C(O)(c4ccc(C(F)(F)F)nc4)c4cncn4C)cc3c(Cl)c2Cc2ccc(-n3cccn3)cc2)C1.CON(C)c1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(N(C)OC)c1Cc1ccc(-n2cccn2)cc1.Cn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2nc(N3CCC3)c(Cc3ccc(-n4cccn4)cc3)c(Cl)c2c1.
What is the InChIKey of [2-(azetidin-1-yl)-4-chloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol;[2,4-bis[methoxy(methyl)amino]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-(3-ethylazetidin-1-yl)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-(3-methylazetidin-1-yl)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[5-(trifluoromethyl)-2-pyridinyl]methanol?
The InChIKey is BKFNEUNSFDJDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31ClF3N7O.C34H29ClF3N7O.C34H33F3N8O3.C33H28Cl2N6O/c1-3-22-19-45(20-22)33-28(15-23-5-9-26(10-6-23)46-14-4-13-42-46)32(36)27-16-24(7-11-29(27)43-33)34(47,31-18-40-21-44(31)2)25-8-12-30(41-17-25)35(37,38)39;1-21-18-44(19-21)32-27(14-22-4-8-25(9-5-22)45-13-3-12-41-45)31(35)26-15-23(6-10-28(26)42-32)33(46,30-17-39-20-43(30)2)29-11-7-24(16-40-29)34(36,37)38;1-42-21-38-20-30(42)33(46,24-10-14-29(39-19-24)34(35,36)37)23-9-13-28-26(18-23)31(43(2)47-4)27(32(41-28)44(3)48-5)17-22-7-11-25(12-8-22)45-16-6-15-40-45;1-39-21-36-20-30(39)33(42,23-6-9-25(34)10-7-23)24-8-13-29-27(19-24)31(35)28(32(38-29)40-15-3-16-40)18-22-4-11-26(12-5-22)41-17-2-14-37-41/h4-14,16-18,21-22,47H,3,15,19-20H2,1-2H3;3-13,15-17,20-21,46H,14,18-19H2,1-2H3;6-16,18-21,46H,17H2,1-5H3;2,4-14,17,19-21,42H,3,15-16,18H2,1H3.
What are the key properties of [2-(azetidin-1-yl)-4-chloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol;[2,4-bis[methoxy(methyl)amino]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-(3-ethylazetidin-1-yl)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-(3-methylazetidin-1-yl)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[5-(trifluoromethyl)-2-pyridinyl]methanol?
[2-(azetidin-1-yl)-4-chloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol;[2,4-bis[methoxy(methyl)amino]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-(3-ethylazetidin-1-yl)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-(3-methylazetidin-1-yl)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[5-(trifluoromethyl)-2-pyridinyl]methanol has a molecular weight of 2556.45 g/mol, XLogP of 25.48, 32 rotatable bonds, 4 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azetidin-1-yl)-4-chloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol;[2,4-bis[methoxy(methyl)amino]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-(3-ethylazetidin-1-yl)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-(3-methylazetidin-1-yl)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[5-(trifluoromethyl)-2-pyridinyl]methanol is sourced from PubChem (CID 157375050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).