(6aS,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-7-ethyl-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-(6-cyclopropyl-3-pyridinyl)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7R,10aS)-7-ethyl-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-[6-(2-methylsulfonylethyl)-3-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one

C121H108F4N16O6S — CID 159234574

IUPAC(6aS,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-7-ethyl-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-(6-cyclopropyl-3-pyridinyl)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7R,10aS)-7-ethyl-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-[6-(2-methylsulfonylethyl)-3-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
SMILES[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccc(C5CC5)nc4)nc(-c4ccccc4F)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccc(CCS(C)(=O)=O)nc4)nc(-c4ccccc4F)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccnc(C5CC5)c4)nc(-c4ccccc4F)c3CC[C@@H]2[C@@](C)(CC)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccnc5ccccc45)nc(-c4ccccc4F)c3CC[C@@H]2[C@@](C)(CC)C1=O
InChIInChI=1S/C32H27FN4O.C31H29FN4O.C29H27FN4O3S.C29H25FN4O/c1-5-31(2)26-15-14-22-27(21-11-6-8-12-23(21)33)36-30(20-16-17-35-24-13-9-7-10-19(20)24)37-28(22)32(26,3)18-25(34-4)29(31)38;1-5-30(2)25-13-12-21-26(20-8-6-7-9-22(20)32)35-29(19-14-15-34-23(16-19)18-10-11-18)36-27(21)31(25,3)17-24(33-4)28(30)37;1-17-22-12-11-21-25(20-7-5-6-8-23(20)30)33-28(18-9-10-19(32-16-18)13-14-38(4,36)37)34-27(21)29(22,2)15-24(31-3)26(17)35;1-16-21-12-11-20-25(19-6-4-5-7-22(19)30)33-28(18-10-13-23(32-15-18)17-8-9-17)34-27(20)29(21,2)14-24(31-3)26(16)35/h6-13,16-18,26H,5,14-15H2,1-3H3;6-9,14-18,25H,5,10-13H2,1-3H3;5-10,15-17,22H,11-14H2,1-2,4H3;4-7,10,13-17,21H,8-9,11-12H2,1-2H3/t26-,31-,32-;25-,30-,31-;17-,22-,29-;16-,21-,29-/m1111/s1
InChIKeyKTHUGUDHEDKWFV-SWXFVMFCSA-N
MW1990.36 g/mol
LogP24.80
Rot. Bonds15

About (6aS,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-7-ethyl-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-(6-cyclopropyl-3-pyridinyl)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7R,10aS)-7-ethyl-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-[6-(2-methylsulfonylethyl)-3-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one

(6aS,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-7-ethyl-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-(6-cyclopropyl-3-pyridinyl)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7R,10aS)-7-ethyl-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-[6-(2-methylsulfonylethyl)-3-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one (PubChem CID 159234574) has the molecular formula C121H108F4N16O6S and a molecular weight of 1990.36 g/mol. Its IUPAC name is (6aS,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-7-ethyl-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-(6-cyclopropyl-3-pyridinyl)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7R,10aS)-7-ethyl-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-[6-(2-methylsulfonylethyl)-3-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one.

Molecular Properties

Compound Name(6aS,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-7-ethyl-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-(6-cyclopropyl-3-pyridinyl)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7R,10aS)-7-ethyl-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-[6-(2-methylsulfonylethyl)-3-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
PubChem CID159234574
Molecular FormulaC121H108F4N16O6S
Molecular Weight1990.36 g/mol
Exact Mass1988.83
IUPAC Name(6aS,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-7-ethyl-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-(6-cyclopropyl-3-pyridinyl)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7R,10aS)-7-ethyl-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-[6-(2-methylsulfonylethyl)-3-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
SMILES[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccc(C5CC5)nc4)nc(-c4ccccc4F)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccc(CCS(C)(=O)=O)nc4)nc(-c4ccccc4F)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccnc(C5CC5)c4)nc(-c4ccccc4F)c3CC[C@@H]2[C@@](C)(CC)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccnc5ccccc45)nc(-c4ccccc4F)c3CC[C@@H]2[C@@](C)(CC)C1=O
InChIInChI=1S/C32H27FN4O.C31H29FN4O.C29H27FN4O3S.C29H25FN4O/c1-5-31(2)26-15-14-22-27(21-11-6-8-12-23(21)33)36-30(20-16-17-35-24-13-9-7-10-19(20)24)37-28(22)32(26,3)18-25(34-4)29(31)38;1-5-30(2)25-13-12-21-26(20-8-6-7-9-22(20)32)35-29(19-14-15-34-23(16-19)18-10-11-18)36-27(21)31(25,3)17-24(33-4)28(30)37;1-17-22-12-11-21-25(20-7-5-6-8-23(20)30)33-28(18-9-10-19(32-16-18)13-14-38(4,36)37)34-27(21)29(22,2)15-24(31-3)26(17)35;1-16-21-12-11-20-25(19-6-4-5-7-22(19)30)33-28(18-10-13-23(32-15-18)17-8-9-17)34-27(20)29(21,2)14-24(31-3)26(16)35/h6-13,16-18,26H,5,14-15H2,1-3H3;6-9,14-18,25H,5,10-13H2,1-3H3;5-10,15-17,22H,11-14H2,1-2,4H3;4-7,10,13-17,21H,8-9,11-12H2,1-2H3/t26-,31-,32-;25-,30-,31-;17-,22-,29-;16-,21-,29-/m1111/s1
InChIKeyKTHUGUDHEDKWFV-SWXFVMFCSA-N
XLogP24.80
TPSA274.54 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001990.36
LogP ≤ 524.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze (6aS,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-7-ethyl-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-(6-cyclopropyl-3-pyridinyl)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7R,10aS)-7-ethyl-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-[6-(2-methylsulfonylethyl)-3-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aS,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-7-ethyl-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-(6-cyclopropyl-3-pyridinyl)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7R,10aS)-7-ethyl-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-[6-(2-methylsulfonylethyl)-3-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?
The IUPAC name of (6aS,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-7-ethyl-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-(6-cyclopropyl-3-pyridinyl)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7R,10aS)-7-ethyl-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-[6-(2-methylsulfonylethyl)-3-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one (CID 159234574) is (6aS,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-7-ethyl-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-(6-cyclopropyl-3-pyridinyl)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7R,10aS)-7-ethyl-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-[6-(2-methylsulfonylethyl)-3-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one.
What is the SMILES notation for (6aS,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-7-ethyl-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-(6-cyclopropyl-3-pyridinyl)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7R,10aS)-7-ethyl-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-[6-(2-methylsulfonylethyl)-3-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?
The canonical SMILES for (6aS,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-7-ethyl-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-(6-cyclopropyl-3-pyridinyl)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7R,10aS)-7-ethyl-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-[6-(2-methylsulfonylethyl)-3-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one is [C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccc(C5CC5)nc4)nc(-c4ccccc4F)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccc(CCS(C)(=O)=O)nc4)nc(-c4ccccc4F)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccnc(C5CC5)c4)nc(-c4ccccc4F)c3CC[C@@H]2[C@@](C)(CC)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccnc5ccccc45)nc(-c4ccccc4F)c3CC[C@@H]2[C@@](C)(CC)C1=O.
What is the InChIKey of (6aS,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-7-ethyl-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-(6-cyclopropyl-3-pyridinyl)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7R,10aS)-7-ethyl-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-[6-(2-methylsulfonylethyl)-3-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?
The InChIKey is KTHUGUDHEDKWFV-SWXFVMFCSA-N. The full InChI is InChI=1S/C32H27FN4O.C31H29FN4O.C29H27FN4O3S.C29H25FN4O/c1-5-31(2)26-15-14-22-27(21-11-6-8-12-23(21)33)36-30(20-16-17-35-24-13-9-7-10-19(20)24)37-28(22)32(26,3)18-25(34-4)29(31)38;1-5-30(2)25-13-12-21-26(20-8-6-7-9-22(20)32)35-29(19-14-15-34-23(16-19)18-10-11-18)36-27(21)31(25,3)17-24(33-4)28(30)37;1-17-22-12-11-21-25(20-7-5-6-8-23(20)30)33-28(18-9-10-19(32-16-18)13-14-38(4,36)37)34-27(21)29(22,2)15-24(31-3)26(17)35;1-16-21-12-11-20-25(19-6-4-5-7-22(19)30)33-28(18-10-13-23(32-15-18)17-8-9-17)34-27(20)29(21,2)14-24(31-3)26(16)35/h6-13,16-18,26H,5,14-15H2,1-3H3;6-9,14-18,25H,5,10-13H2,1-3H3;5-10,15-17,22H,11-14H2,1-2,4H3;4-7,10,13-17,21H,8-9,11-12H2,1-2H3/t26-,31-,32-;25-,30-,31-;17-,22-,29-;16-,21-,29-/m1111/s1.
What are the key properties of (6aS,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-7-ethyl-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-(6-cyclopropyl-3-pyridinyl)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7R,10aS)-7-ethyl-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-[6-(2-methylsulfonylethyl)-3-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?
(6aS,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-7-ethyl-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-(6-cyclopropyl-3-pyridinyl)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7R,10aS)-7-ethyl-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-[6-(2-methylsulfonylethyl)-3-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one has a molecular weight of 1990.36 g/mol, XLogP of 24.80, 15 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-7-ethyl-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-(6-cyclopropyl-3-pyridinyl)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7R,10aS)-7-ethyl-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-[6-(2-methylsulfonylethyl)-3-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one is sourced from PubChem (CID 159234574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).