1-(benzenesulfonyl)-4-N-[(3R)-1-benzylpiperidin-3-yl]pyrrolo[2,3-b]pyridine-4,5-diamine;2-[10-(benzenesulfonyl)-3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol;ethane;ethyl 10-(benzenesulfonyl)-3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxylate

C88H103N15O9S3 — CID 161342728

IUPAC1-(benzenesulfonyl)-4-N-[(3R)-1-benzylpiperidin-3-yl]pyrrolo[2,3-b]pyridine-4,5-diamine;2-[10-(benzenesulfonyl)-3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol;ethane;ethyl 10-(benzenesulfonyl)-3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxylate
SMILESCC.CC.CC.CCOC(=O)c1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1[C@@H]1CCCN(Cc2ccccc2)C1.Nc1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N[C@@H]1CCCN(Cc2ccccc2)C1.O=S(=O)(c1ccccc1)n1ccc2c1ncc1nc(CCO)n([C@@H]3CCCN(Cc4ccccc4)C3)c12
InChIInChI=1S/C29H29N5O4S.C28H29N5O3S.C25H27N5O2S.3C2H6/c1-2-38-29(35)28-31-25-18-30-27-24(15-17-33(27)39(36,37)23-13-7-4-8-14-23)26(25)34(28)22-12-9-16-32(20-22)19-21-10-5-3-6-11-21;34-17-14-26-30-25-18-29-28-24(13-16-32(28)37(35,36)23-11-5-2-6-12-23)27(25)33(26)22-10-7-15-31(20-22)19-21-8-3-1-4-9-21;26-23-16-27-25-22(13-15-30(25)33(31,32)21-11-5-2-6-12-21)24(23)28-20-10-7-14-29(18-20)17-19-8-3-1-4-9-19;3*1-2/h3-8,10-11,13-15,17-18,22H,2,9,12,16,19-20H2,1H3;1-6,8-9,11-13,16,18,22,34H,7,10,14-15,17,19-20H2;1-6,8-9,11-13,15-16,20H,7,10,14,17-18,26H2,(H,27,28);3*1-2H3/t2*22-;20-;;;/m111.../s1
InChIKeyVMWRMPANRDWONM-DYHMITEUSA-N
MW1611.09 g/mol
LogP15.64
Rot. Bonds20

About 1-(benzenesulfonyl)-4-N-[(3R)-1-benzylpiperidin-3-yl]pyrrolo[2,3-b]pyridine-4,5-diamine;2-[10-(benzenesulfonyl)-3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol;ethane;ethyl 10-(benzenesulfonyl)-3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxylate

1-(benzenesulfonyl)-4-N-[(3R)-1-benzylpiperidin-3-yl]pyrrolo[2,3-b]pyridine-4,5-diamine;2-[10-(benzenesulfonyl)-3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol;ethane;ethyl 10-(benzenesulfonyl)-3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxylate (PubChem CID 161342728) has the molecular formula C88H103N15O9S3 and a molecular weight of 1611.09 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-N-[(3R)-1-benzylpiperidin-3-yl]pyrrolo[2,3-b]pyridine-4,5-diamine;2-[10-(benzenesulfonyl)-3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol;ethane;ethyl 10-(benzenesulfonyl)-3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxylate.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-N-[(3R)-1-benzylpiperidin-3-yl]pyrrolo[2,3-b]pyridine-4,5-diamine;2-[10-(benzenesulfonyl)-3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol;ethane;ethyl 10-(benzenesulfonyl)-3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxylate
PubChem CID161342728
Molecular FormulaC88H103N15O9S3
Molecular Weight1611.09 g/mol
Exact Mass1609.72
IUPAC Name1-(benzenesulfonyl)-4-N-[(3R)-1-benzylpiperidin-3-yl]pyrrolo[2,3-b]pyridine-4,5-diamine;2-[10-(benzenesulfonyl)-3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol;ethane;ethyl 10-(benzenesulfonyl)-3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxylate
SMILESCC.CC.CC.CCOC(=O)c1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1[C@@H]1CCCN(Cc2ccccc2)C1.Nc1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N[C@@H]1CCCN(Cc2ccccc2)C1.O=S(=O)(c1ccccc1)n1ccc2c1ncc1nc(CCO)n([C@@H]3CCCN(Cc4ccccc4)C3)c12
InChIInChI=1S/C29H29N5O4S.C28H29N5O3S.C25H27N5O2S.3C2H6/c1-2-38-29(35)28-31-25-18-30-27-24(15-17-33(27)39(36,37)23-13-7-4-8-14-23)26(25)34(28)22-12-9-16-32(20-22)19-21-10-5-3-6-11-21;34-17-14-26-30-25-18-29-28-24(13-16-32(28)37(35,36)23-11-5-2-6-12-23)27(25)33(26)22-10-7-15-31(20-22)19-21-8-3-1-4-9-21;26-23-16-27-25-22(13-15-30(25)33(31,32)21-11-5-2-6-12-21)24(23)28-20-10-7-14-29(18-20)17-19-8-3-1-4-9-19;3*1-2/h3-8,10-11,13-15,17-18,22H,2,9,12,16,19-20H2,1H3;1-6,8-9,11-13,16,18,22,34H,7,10,14-15,17,19-20H2;1-6,8-9,11-13,15-16,20H,7,10,14,17-18,26H2,(H,27,28);3*1-2H3/t2*22-;20-;;;/m111.../s1
InChIKeyVMWRMPANRDWONM-DYHMITEUSA-N
XLogP15.64
TPSA285.82 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds20
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001611.09
LogP ≤ 515.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Analyze 1-(benzenesulfonyl)-4-N-[(3R)-1-benzylpiperidin-3-yl]pyrrolo[2,3-b]pyridine-4,5-diamine;2-[10-(benzenesulfonyl)-3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol;ethane;ethyl 10-(benzenesulfonyl)-3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxylate with MolForge

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Related Compounds

6-[2-(methoxymethyl)benzimidazol-1-yl]-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;N-(4-methylsulfonylphenyl)-6-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrazin-2-amine;[1-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]benzimidazol-2-yl]methanol;6-[2-(trifluoromethyl)imidazo[1,2-a]pyrimidin-3-yl]-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;6-[2-(trifluoromethyl)imidazo[1,2-a]pyrimidin-3-yl]-N-[4-(trifluoromethyl)phenyl]pyridin-2-amine
CID 161105801
tert-butyl (4S)-4-[methyl-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]carbamoyl]-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-1-carboxylate;tert-butyl (4S)-4-[methyl-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]carbamoyl]-2-oxoimidazolidine-1-carboxylate;(4S)-N-(7H-cyclopenta[b]pyridin-2-yl)-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carboxamide;(4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoimidazolidine-4-carboxylic acid
CID 167572834
[10-(Benzenesulfonyl)-3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methanol;(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)methanol
CID 67342179
1-[4-[10-(Benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]-4-[4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]hexane-2,5-diol
CID 67344162
Ethyl 10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxylate
CID 67344174
(3R)-3-[10-(benzenesulfonyl)-4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylic acid;1-[3-[(3R)-piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
CID 67380078
Tert-butyl 4-[4-(acetyloxymethyl)-10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate;tert-butyl 4-(4-cyano-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidine-1-carboxylate
CID 87364451
[10-(Benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl acetate;[3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methanol
CID 87364770
ethyl 10-(benzenesulfonyl)-3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxylate
CID 89611613
1-[10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N,N-dimethylmethanamine;[10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methanol;1-[3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N,N-dimethylmethanamine;ethane;N-methylmethanamine
CID 157312664
formic acid;1-[[6-(3-methoxypyrrolidin-1-yl)-3-pyridinyl]sulfonyl]-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[3,2-b]pyridine;1-[6-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone;4-[5-[3-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-2-pyridinyl]morpholine
CID 157368973
2-[4-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]sulfonyl-1,3-dihydroisoindole;1-[4-(1,3-dihydroisoindol-2-ylsulfonyl)phenyl]-N,N-bis(pyridin-2-ylmethyl)methanamine;1-[4-(1,3-dihydroisoindol-2-ylsulfonyl)phenyl]-N-(1H-imidazol-2-ylmethyl)-N-(1H-imidazol-5-ylmethyl)methanamine;4-[[4-(1,3-dihydroisoindol-2-ylsulfonyl)phenyl]methyl]-N,N-dimethylpiperazine-1-sulfonamide;N-[[4-(1,3-dihydroisoindol-2-ylsulfonyl)phenyl]methyl]-1-phenylmethanamine;1-[4-(1,3-dihydroisoindol-2-ylsulfonyl)phenyl]-N-(pyridin-3-ylmethyl)methanamine;1-[4-(1,3-dihydroisoindol-2-ylsulfonyl)phenyl]-N-(pyridin-4-ylmethyl)methanamine;2-[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]sulfonyl-1,3-dihydroisoindole;2-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]sulfonyl-1,3-dihydroisoindole;2-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]sulfonyl-1,3-dihydroisoindole
CID 157667053

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-N-[(3R)-1-benzylpiperidin-3-yl]pyrrolo[2,3-b]pyridine-4,5-diamine;2-[10-(benzenesulfonyl)-3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol;ethane;ethyl 10-(benzenesulfonyl)-3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxylate?
The IUPAC name of 1-(benzenesulfonyl)-4-N-[(3R)-1-benzylpiperidin-3-yl]pyrrolo[2,3-b]pyridine-4,5-diamine;2-[10-(benzenesulfonyl)-3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol;ethane;ethyl 10-(benzenesulfonyl)-3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxylate (CID 161342728) is 1-(benzenesulfonyl)-4-N-[(3R)-1-benzylpiperidin-3-yl]pyrrolo[2,3-b]pyridine-4,5-diamine;2-[10-(benzenesulfonyl)-3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol;ethane;ethyl 10-(benzenesulfonyl)-3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxylate.
What is the SMILES notation for 1-(benzenesulfonyl)-4-N-[(3R)-1-benzylpiperidin-3-yl]pyrrolo[2,3-b]pyridine-4,5-diamine;2-[10-(benzenesulfonyl)-3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol;ethane;ethyl 10-(benzenesulfonyl)-3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxylate?
The canonical SMILES for 1-(benzenesulfonyl)-4-N-[(3R)-1-benzylpiperidin-3-yl]pyrrolo[2,3-b]pyridine-4,5-diamine;2-[10-(benzenesulfonyl)-3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol;ethane;ethyl 10-(benzenesulfonyl)-3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxylate is CC.CC.CC.CCOC(=O)c1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1[C@@H]1CCCN(Cc2ccccc2)C1.Nc1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N[C@@H]1CCCN(Cc2ccccc2)C1.O=S(=O)(c1ccccc1)n1ccc2c1ncc1nc(CCO)n([C@@H]3CCCN(Cc4ccccc4)C3)c12.
What is the InChIKey of 1-(benzenesulfonyl)-4-N-[(3R)-1-benzylpiperidin-3-yl]pyrrolo[2,3-b]pyridine-4,5-diamine;2-[10-(benzenesulfonyl)-3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol;ethane;ethyl 10-(benzenesulfonyl)-3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxylate?
The InChIKey is VMWRMPANRDWONM-DYHMITEUSA-N. The full InChI is InChI=1S/C29H29N5O4S.C28H29N5O3S.C25H27N5O2S.3C2H6/c1-2-38-29(35)28-31-25-18-30-27-24(15-17-33(27)39(36,37)23-13-7-4-8-14-23)26(25)34(28)22-12-9-16-32(20-22)19-21-10-5-3-6-11-21;34-17-14-26-30-25-18-29-28-24(13-16-32(28)37(35,36)23-11-5-2-6-12-23)27(25)33(26)22-10-7-15-31(20-22)19-21-8-3-1-4-9-21;26-23-16-27-25-22(13-15-30(25)33(31,32)21-11-5-2-6-12-21)24(23)28-20-10-7-14-29(18-20)17-19-8-3-1-4-9-19;3*1-2/h3-8,10-11,13-15,17-18,22H,2,9,12,16,19-20H2,1H3;1-6,8-9,11-13,16,18,22,34H,7,10,14-15,17,19-20H2;1-6,8-9,11-13,15-16,20H,7,10,14,17-18,26H2,(H,27,28);3*1-2H3/t2*22-;20-;;;/m111.../s1.
What are the key properties of 1-(benzenesulfonyl)-4-N-[(3R)-1-benzylpiperidin-3-yl]pyrrolo[2,3-b]pyridine-4,5-diamine;2-[10-(benzenesulfonyl)-3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol;ethane;ethyl 10-(benzenesulfonyl)-3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxylate?
1-(benzenesulfonyl)-4-N-[(3R)-1-benzylpiperidin-3-yl]pyrrolo[2,3-b]pyridine-4,5-diamine;2-[10-(benzenesulfonyl)-3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol;ethane;ethyl 10-(benzenesulfonyl)-3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxylate has a molecular weight of 1611.09 g/mol, XLogP of 15.64, 20 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-N-[(3R)-1-benzylpiperidin-3-yl]pyrrolo[2,3-b]pyridine-4,5-diamine;2-[10-(benzenesulfonyl)-3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol;ethane;ethyl 10-(benzenesulfonyl)-3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxylate is sourced from PubChem (CID 161342728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).