1-(benzenesulfonyl)-N-[(3R,4R)-4-cyclopropylpyrrolidin-3-yl]-5-isocyanopyrrolo[2,3-b]pyridin-4-amine;(3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-cyclopropyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;benzyl (3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-cyclopropylpyrrolidine-1-carboxylate;(3R,4R)-3-cyclopropyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;molecular hydrogen

C92H164F6N22O10S3 — CID 165102248

IUPAC1-(benzenesulfonyl)-N-[(3R,4R)-4-cyclopropylpyrrolidin-3-yl]-5-isocyanopyrrolo[2,3-b]pyridin-4-amine;(3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-cyclopropyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;benzyl (3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-cyclopropylpyrrolidine-1-carboxylate;(3R,4R)-3-cyclopropyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;molecular hydrogen
SMILES[C-]#[N+]c1cnc2[nH]ccc2c1N[C@H]1CN(C(=O)NCC(F)(F)F)C[C@H]1C1CC1.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N[C@H]1CN(C(=O)NCC(F)(F)F)C[C@H]1C1CC1.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1C1CC1.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N[C@H]1CNC[C@H]1C1CC1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C29H27N5O4S.C24H23F3N6O3S.C21H21N5O2S.C18H19F3N6O.37H2/c1-30-25-16-31-28-23(14-15-34(28)39(36,37)22-10-6-3-7-11-22)27(25)32-26-18-33(17-24(26)21-12-13-21)29(35)38-19-20-8-4-2-5-9-20;1-28-19-11-29-22-17(9-10-33(22)37(35,36)16-5-3-2-4-6-16)21(19)31-20-13-32(12-18(20)15-7-8-15)23(34)30-14-24(25,26)27;1-22-19-13-24-21-16(20(19)25-18-12-23-11-17(18)14-7-8-14)9-10-26(21)29(27,28)15-5-3-2-4-6-15;1-22-13-6-24-16-11(4-5-23-16)15(13)26-14-8-27(7-12(14)10-2-3-10)17(28)25-9-18(19,20)21;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h2-11,14-16,21,24,26H,12-13,17-19H2,(H,31,32);2-6,9-11,15,18,20H,7-8,12-14H2,(H,29,31)(H,30,34);2-6,9-10,13-14,17-18,23H,7-8,11-12H2,(H,24,25);4-6,10,12,14H,2-3,7-9H2,(H,25,28)(H2,23,24,26);37*1H/t24-,26-;18-,20-;17-,18-;12-,14-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m0000...................................../s1
InChIKeyYNJSSLZEMKBTHY-CVDIZUSTSA-N
MW1948.66 g/mol
LogP25.35
Rot. Bonds22

About 1-(benzenesulfonyl)-N-[(3R,4R)-4-cyclopropylpyrrolidin-3-yl]-5-isocyanopyrrolo[2,3-b]pyridin-4-amine;(3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-cyclopropyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;benzyl (3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-cyclopropylpyrrolidine-1-carboxylate;(3R,4R)-3-cyclopropyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;molecular hydrogen

1-(benzenesulfonyl)-N-[(3R,4R)-4-cyclopropylpyrrolidin-3-yl]-5-isocyanopyrrolo[2,3-b]pyridin-4-amine;(3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-cyclopropyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;benzyl (3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-cyclopropylpyrrolidine-1-carboxylate;(3R,4R)-3-cyclopropyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;molecular hydrogen (PubChem CID 165102248) has the molecular formula C92H164F6N22O10S3 and a molecular weight of 1948.66 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-N-[(3R,4R)-4-cyclopropylpyrrolidin-3-yl]-5-isocyanopyrrolo[2,3-b]pyridin-4-amine;(3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-cyclopropyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;benzyl (3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-cyclopropylpyrrolidine-1-carboxylate;(3R,4R)-3-cyclopropyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;molecular hydrogen.

Molecular Properties

Compound Name1-(benzenesulfonyl)-N-[(3R,4R)-4-cyclopropylpyrrolidin-3-yl]-5-isocyanopyrrolo[2,3-b]pyridin-4-amine;(3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-cyclopropyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;benzyl (3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-cyclopropylpyrrolidine-1-carboxylate;(3R,4R)-3-cyclopropyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;molecular hydrogen
PubChem CID165102248
Molecular FormulaC92H164F6N22O10S3
Molecular Weight1948.66 g/mol
Exact Mass1947.21
IUPAC Name1-(benzenesulfonyl)-N-[(3R,4R)-4-cyclopropylpyrrolidin-3-yl]-5-isocyanopyrrolo[2,3-b]pyridin-4-amine;(3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-cyclopropyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;benzyl (3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-cyclopropylpyrrolidine-1-carboxylate;(3R,4R)-3-cyclopropyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;molecular hydrogen
SMILES[C-]#[N+]c1cnc2[nH]ccc2c1N[C@H]1CN(C(=O)NCC(F)(F)F)C[C@H]1C1CC1.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N[C@H]1CN(C(=O)NCC(F)(F)F)C[C@H]1C1CC1.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1C1CC1.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N[C@H]1CNC[C@H]1C1CC1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C29H27N5O4S.C24H23F3N6O3S.C21H21N5O2S.C18H19F3N6O.37H2/c1-30-25-16-31-28-23(14-15-34(28)39(36,37)22-10-6-3-7-11-22)27(25)32-26-18-33(17-24(26)21-12-13-21)29(35)38-19-20-8-4-2-5-9-20;1-28-19-11-29-22-17(9-10-33(22)37(35,36)16-5-3-2-4-6-16)21(19)31-20-13-32(12-18(20)15-7-8-15)23(34)30-14-24(25,26)27;1-22-19-13-24-21-16(20(19)25-18-12-23-11-17(18)14-7-8-14)9-10-26(21)29(27,28)15-5-3-2-4-6-15;1-22-13-6-24-16-11(4-5-23-16)15(13)26-14-8-27(7-12(14)10-2-3-10)17(28)25-9-18(19,20)21;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h2-11,14-16,21,24,26H,12-13,17-19H2,(H,31,32);2-6,9-11,15,18,20H,7-8,12-14H2,(H,29,31)(H,30,34);2-6,9-10,13-14,17-18,23H,7-8,11-12H2,(H,24,25);4-6,10,12,14H,2-3,7-9H2,(H,25,28)(H2,23,24,26);37*1H/t24-,26-;18-,20-;17-,18-;12-,14-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m0000...................................../s1
InChIKeyYNJSSLZEMKBTHY-CVDIZUSTSA-N
XLogP25.35
TPSA356.37 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds22
Heavy Atoms133
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001948.66
LogP ≤ 525.35
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Analyze 1-(benzenesulfonyl)-N-[(3R,4R)-4-cyclopropylpyrrolidin-3-yl]-5-isocyanopyrrolo[2,3-b]pyridin-4-amine;(3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-cyclopropyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;benzyl (3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-cyclopropylpyrrolidine-1-carboxylate;(3R,4R)-3-cyclopropyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-N-[(3R,4R)-4-cyclopropylpyrrolidin-3-yl]-5-isocyanopyrrolo[2,3-b]pyridin-4-amine;(3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-cyclopropyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;benzyl (3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-cyclopropylpyrrolidine-1-carboxylate;(3R,4R)-3-cyclopropyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;molecular hydrogen?
The IUPAC name of 1-(benzenesulfonyl)-N-[(3R,4R)-4-cyclopropylpyrrolidin-3-yl]-5-isocyanopyrrolo[2,3-b]pyridin-4-amine;(3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-cyclopropyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;benzyl (3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-cyclopropylpyrrolidine-1-carboxylate;(3R,4R)-3-cyclopropyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;molecular hydrogen (CID 165102248) is 1-(benzenesulfonyl)-N-[(3R,4R)-4-cyclopropylpyrrolidin-3-yl]-5-isocyanopyrrolo[2,3-b]pyridin-4-amine;(3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-cyclopropyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;benzyl (3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-cyclopropylpyrrolidine-1-carboxylate;(3R,4R)-3-cyclopropyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;molecular hydrogen.
What is the SMILES notation for 1-(benzenesulfonyl)-N-[(3R,4R)-4-cyclopropylpyrrolidin-3-yl]-5-isocyanopyrrolo[2,3-b]pyridin-4-amine;(3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-cyclopropyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;benzyl (3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-cyclopropylpyrrolidine-1-carboxylate;(3R,4R)-3-cyclopropyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;molecular hydrogen?
The canonical SMILES for 1-(benzenesulfonyl)-N-[(3R,4R)-4-cyclopropylpyrrolidin-3-yl]-5-isocyanopyrrolo[2,3-b]pyridin-4-amine;(3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-cyclopropyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;benzyl (3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-cyclopropylpyrrolidine-1-carboxylate;(3R,4R)-3-cyclopropyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;molecular hydrogen is [C-]#[N+]c1cnc2[nH]ccc2c1N[C@H]1CN(C(=O)NCC(F)(F)F)C[C@H]1C1CC1.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N[C@H]1CN(C(=O)NCC(F)(F)F)C[C@H]1C1CC1.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1C1CC1.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N[C@H]1CNC[C@H]1C1CC1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 1-(benzenesulfonyl)-N-[(3R,4R)-4-cyclopropylpyrrolidin-3-yl]-5-isocyanopyrrolo[2,3-b]pyridin-4-amine;(3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-cyclopropyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;benzyl (3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-cyclopropylpyrrolidine-1-carboxylate;(3R,4R)-3-cyclopropyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;molecular hydrogen?
The InChIKey is YNJSSLZEMKBTHY-CVDIZUSTSA-N. The full InChI is InChI=1S/C29H27N5O4S.C24H23F3N6O3S.C21H21N5O2S.C18H19F3N6O.37H2/c1-30-25-16-31-28-23(14-15-34(28)39(36,37)22-10-6-3-7-11-22)27(25)32-26-18-33(17-24(26)21-12-13-21)29(35)38-19-20-8-4-2-5-9-20;1-28-19-11-29-22-17(9-10-33(22)37(35,36)16-5-3-2-4-6-16)21(19)31-20-13-32(12-18(20)15-7-8-15)23(34)30-14-24(25,26)27;1-22-19-13-24-21-16(20(19)25-18-12-23-11-17(18)14-7-8-14)9-10-26(21)29(27,28)15-5-3-2-4-6-15;1-22-13-6-24-16-11(4-5-23-16)15(13)26-14-8-27(7-12(14)10-2-3-10)17(28)25-9-18(19,20)21;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h2-11,14-16,21,24,26H,12-13,17-19H2,(H,31,32);2-6,9-11,15,18,20H,7-8,12-14H2,(H,29,31)(H,30,34);2-6,9-10,13-14,17-18,23H,7-8,11-12H2,(H,24,25);4-6,10,12,14H,2-3,7-9H2,(H,25,28)(H2,23,24,26);37*1H/t24-,26-;18-,20-;17-,18-;12-,14-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m0000...................................../s1.
What are the key properties of 1-(benzenesulfonyl)-N-[(3R,4R)-4-cyclopropylpyrrolidin-3-yl]-5-isocyanopyrrolo[2,3-b]pyridin-4-amine;(3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-cyclopropyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;benzyl (3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-cyclopropylpyrrolidine-1-carboxylate;(3R,4R)-3-cyclopropyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;molecular hydrogen?
1-(benzenesulfonyl)-N-[(3R,4R)-4-cyclopropylpyrrolidin-3-yl]-5-isocyanopyrrolo[2,3-b]pyridin-4-amine;(3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-cyclopropyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;benzyl (3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-cyclopropylpyrrolidine-1-carboxylate;(3R,4R)-3-cyclopropyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;molecular hydrogen has a molecular weight of 1948.66 g/mol, XLogP of 25.35, 22 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-N-[(3R,4R)-4-cyclopropylpyrrolidin-3-yl]-5-isocyanopyrrolo[2,3-b]pyridin-4-amine;(3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-cyclopropyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;benzyl (3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-cyclopropylpyrrolidine-1-carboxylate;(3R,4R)-3-cyclopropyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;molecular hydrogen is sourced from PubChem (CID 165102248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).