3-(1,3-benzodioxol-5-yl)-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propan-1-ol;cis-(1R,2S)-2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]cyclopentane-1-carboxamide;3-(3,4-dimethoxyphenyl)-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propan-1-ol;(2R)-2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-2-phenylethanol;2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propan-1-ol

C148H147N21O14S5 — CID 159950044

IUPAC3-(1,3-benzodioxol-5-yl)-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propan-1-ol;cis-(1R,2S)-2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]cyclopentane-1-carboxamide;3-(3,4-dimethoxyphenyl)-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propan-1-ol;(2R)-2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-2-phenylethanol;2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propan-1-ol
SMILESCC(CO)Nc1nc(NCc2ccccc2Sc2ccccc2CO)nc2ccccc12.COc1ccc(C(CCO)Nc2nc(NCc3ccccc3Sc3ccccc3CO)nc3ccccc23)cc1OC.NC(=O)[C@@H]1CCC[C@@H]1Nc1nc(NCc2ccccc2Sc2ccccc2CO)nc2ccccc12.OCCC(Nc1nc(NCc2ccccc2Sc2ccccc2CO)nc2ccccc12)c1ccc2c(c1)OCO2.OCc1ccccc1Sc1ccccc1CNc1nc(N[C@@H](CO)c2ccccc2)c2ccccc2n1
InChIInChI=1S/C33H34N4O4S.C32H30N4O4S.C30H28N4O2S.C28H29N5O2S.C25H26N4O2S/c1-40-28-16-15-22(19-29(28)41-2)26(17-18-38)35-32-25-11-5-6-12-27(25)36-33(37-32)34-20-23-9-3-7-13-30(23)42-31-14-8-4-10-24(31)21-39;37-16-15-25(21-13-14-27-28(17-21)40-20-39-27)34-31-24-9-3-4-10-26(24)35-32(36-31)33-18-22-7-1-5-11-29(22)41-30-12-6-2-8-23(30)19-38;35-19-23-13-5-9-17-28(23)37-27-16-8-4-12-22(27)18-31-30-33-25-15-7-6-14-24(25)29(34-30)32-26(20-36)21-10-2-1-3-11-21;29-26(35)20-11-7-13-22(20)31-27-21-10-3-4-12-23(21)32-28(33-27)30-16-18-8-1-5-14-24(18)36-25-15-6-2-9-19(25)17-34;1-17(15-30)27-24-20-10-4-5-11-21(20)28-25(29-24)26-14-18-8-2-6-12-22(18)32-23-13-7-3-9-19(23)16-31/h3-16,19,26,38-39H,17-18,20-21H2,1-2H3,(H2,34,35,36,37);1-14,17,25,37-38H,15-16,18-20H2,(H2,33,34,35,36);1-17,26,35-36H,18-20H2,(H2,31,32,33,34);1-6,8-10,12,14-15,20,22,34H,7,11,13,16-17H2,(H2,29,35)(H2,30,31,32,33);2-13,17,30-31H,14-16H2,1H3,(H2,26,27,28,29)/t;;26-;20-,22+;/m..01./s1
InChIKeyOBZJIGMVFVFPHK-FGHJLPEUSA-N
MW2604.27 g/mol
LogP28.25
Rot. Bonds52

About 3-(1,3-benzodioxol-5-yl)-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propan-1-ol;cis-(1R,2S)-2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]cyclopentane-1-carboxamide;3-(3,4-dimethoxyphenyl)-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propan-1-ol;(2R)-2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-2-phenylethanol;2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propan-1-ol

3-(1,3-benzodioxol-5-yl)-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propan-1-ol;cis-(1R,2S)-2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]cyclopentane-1-carboxamide;3-(3,4-dimethoxyphenyl)-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propan-1-ol;(2R)-2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-2-phenylethanol;2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propan-1-ol (PubChem CID 159950044) has the molecular formula C148H147N21O14S5 and a molecular weight of 2604.27 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propan-1-ol;cis-(1R,2S)-2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]cyclopentane-1-carboxamide;3-(3,4-dimethoxyphenyl)-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propan-1-ol;(2R)-2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-2-phenylethanol;2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propan-1-ol;cis-(1R,2S)-2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]cyclopentane-1-carboxamide;3-(3,4-dimethoxyphenyl)-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propan-1-ol;(2R)-2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-2-phenylethanol;2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propan-1-ol
PubChem CID159950044
Molecular FormulaC148H147N21O14S5
Molecular Weight2604.27 g/mol
Exact Mass2602.00
IUPAC Name3-(1,3-benzodioxol-5-yl)-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propan-1-ol;cis-(1R,2S)-2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]cyclopentane-1-carboxamide;3-(3,4-dimethoxyphenyl)-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propan-1-ol;(2R)-2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-2-phenylethanol;2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propan-1-ol
SMILESCC(CO)Nc1nc(NCc2ccccc2Sc2ccccc2CO)nc2ccccc12.COc1ccc(C(CCO)Nc2nc(NCc3ccccc3Sc3ccccc3CO)nc3ccccc23)cc1OC.NC(=O)[C@@H]1CCC[C@@H]1Nc1nc(NCc2ccccc2Sc2ccccc2CO)nc2ccccc12.OCCC(Nc1nc(NCc2ccccc2Sc2ccccc2CO)nc2ccccc12)c1ccc2c(c1)OCO2.OCc1ccccc1Sc1ccccc1CNc1nc(N[C@@H](CO)c2ccccc2)c2ccccc2n1
InChIInChI=1S/C33H34N4O4S.C32H30N4O4S.C30H28N4O2S.C28H29N5O2S.C25H26N4O2S/c1-40-28-16-15-22(19-29(28)41-2)26(17-18-38)35-32-25-11-5-6-12-27(25)36-33(37-32)34-20-23-9-3-7-13-30(23)42-31-14-8-4-10-24(31)21-39;37-16-15-25(21-13-14-27-28(17-21)40-20-39-27)34-31-24-9-3-4-10-26(24)35-32(36-31)33-18-22-7-1-5-11-29(22)41-30-12-6-2-8-23(30)19-38;35-19-23-13-5-9-17-28(23)37-27-16-8-4-12-22(27)18-31-30-33-25-15-7-6-14-24(25)29(34-30)32-26(20-36)21-10-2-1-3-11-21;29-26(35)20-11-7-13-22(20)31-27-21-10-3-4-12-23(21)32-28(33-27)30-16-18-8-1-5-14-24(18)36-25-15-6-2-9-19(25)17-34;1-17(15-30)27-24-20-10-4-5-11-21(20)28-25(29-24)26-14-18-8-2-6-12-22(18)32-23-13-7-3-9-19(23)16-31/h3-16,19,26,38-39H,17-18,20-21H2,1-2H3,(H2,34,35,36,37);1-14,17,25,37-38H,15-16,18-20H2,(H2,33,34,35,36);1-17,26,35-36H,18-20H2,(H2,31,32,33,34);1-6,8-10,12,14-15,20,22,34H,7,11,13,16-17H2,(H2,29,35)(H2,30,31,32,33);2-13,17,30-31H,14-16H2,1H3,(H2,26,27,28,29)/t;;26-;20-,22+;/m..01./s1
InChIKeyOBZJIGMVFVFPHK-FGHJLPEUSA-N
XLogP28.25
TPSA511.28 Ų
H-Bond Donors20
H-Bond Acceptors39
Rotatable Bonds52
Heavy Atoms188
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002604.27
LogP ≤ 528.25
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1039

Analyze 3-(1,3-benzodioxol-5-yl)-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propan-1-ol;cis-(1R,2S)-2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]cyclopentane-1-carboxamide;3-(3,4-dimethoxyphenyl)-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propan-1-ol;(2R)-2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-2-phenylethanol;2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propan-1-ol;cis-(1R,2S)-2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]cyclopentane-1-carboxamide;3-(3,4-dimethoxyphenyl)-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propan-1-ol;(2R)-2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-2-phenylethanol;2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propan-1-ol?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propan-1-ol;cis-(1R,2S)-2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]cyclopentane-1-carboxamide;3-(3,4-dimethoxyphenyl)-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propan-1-ol;(2R)-2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-2-phenylethanol;2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propan-1-ol (CID 159950044) is 3-(1,3-benzodioxol-5-yl)-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propan-1-ol;cis-(1R,2S)-2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]cyclopentane-1-carboxamide;3-(3,4-dimethoxyphenyl)-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propan-1-ol;(2R)-2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-2-phenylethanol;2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propan-1-ol.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propan-1-ol;cis-(1R,2S)-2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]cyclopentane-1-carboxamide;3-(3,4-dimethoxyphenyl)-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propan-1-ol;(2R)-2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-2-phenylethanol;2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propan-1-ol?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propan-1-ol;cis-(1R,2S)-2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]cyclopentane-1-carboxamide;3-(3,4-dimethoxyphenyl)-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propan-1-ol;(2R)-2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-2-phenylethanol;2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propan-1-ol is CC(CO)Nc1nc(NCc2ccccc2Sc2ccccc2CO)nc2ccccc12.COc1ccc(C(CCO)Nc2nc(NCc3ccccc3Sc3ccccc3CO)nc3ccccc23)cc1OC.NC(=O)[C@@H]1CCC[C@@H]1Nc1nc(NCc2ccccc2Sc2ccccc2CO)nc2ccccc12.OCCC(Nc1nc(NCc2ccccc2Sc2ccccc2CO)nc2ccccc12)c1ccc2c(c1)OCO2.OCc1ccccc1Sc1ccccc1CNc1nc(N[C@@H](CO)c2ccccc2)c2ccccc2n1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propan-1-ol;cis-(1R,2S)-2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]cyclopentane-1-carboxamide;3-(3,4-dimethoxyphenyl)-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propan-1-ol;(2R)-2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-2-phenylethanol;2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propan-1-ol?
The InChIKey is OBZJIGMVFVFPHK-FGHJLPEUSA-N. The full InChI is InChI=1S/C33H34N4O4S.C32H30N4O4S.C30H28N4O2S.C28H29N5O2S.C25H26N4O2S/c1-40-28-16-15-22(19-29(28)41-2)26(17-18-38)35-32-25-11-5-6-12-27(25)36-33(37-32)34-20-23-9-3-7-13-30(23)42-31-14-8-4-10-24(31)21-39;37-16-15-25(21-13-14-27-28(17-21)40-20-39-27)34-31-24-9-3-4-10-26(24)35-32(36-31)33-18-22-7-1-5-11-29(22)41-30-12-6-2-8-23(30)19-38;35-19-23-13-5-9-17-28(23)37-27-16-8-4-12-22(27)18-31-30-33-25-15-7-6-14-24(25)29(34-30)32-26(20-36)21-10-2-1-3-11-21;29-26(35)20-11-7-13-22(20)31-27-21-10-3-4-12-23(21)32-28(33-27)30-16-18-8-1-5-14-24(18)36-25-15-6-2-9-19(25)17-34;1-17(15-30)27-24-20-10-4-5-11-21(20)28-25(29-24)26-14-18-8-2-6-12-22(18)32-23-13-7-3-9-19(23)16-31/h3-16,19,26,38-39H,17-18,20-21H2,1-2H3,(H2,34,35,36,37);1-14,17,25,37-38H,15-16,18-20H2,(H2,33,34,35,36);1-17,26,35-36H,18-20H2,(H2,31,32,33,34);1-6,8-10,12,14-15,20,22,34H,7,11,13,16-17H2,(H2,29,35)(H2,30,31,32,33);2-13,17,30-31H,14-16H2,1H3,(H2,26,27,28,29)/t;;26-;20-,22+;/m..01./s1.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propan-1-ol;cis-(1R,2S)-2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]cyclopentane-1-carboxamide;3-(3,4-dimethoxyphenyl)-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propan-1-ol;(2R)-2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-2-phenylethanol;2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propan-1-ol?
3-(1,3-benzodioxol-5-yl)-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propan-1-ol;cis-(1R,2S)-2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]cyclopentane-1-carboxamide;3-(3,4-dimethoxyphenyl)-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propan-1-ol;(2R)-2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-2-phenylethanol;2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propan-1-ol has a molecular weight of 2604.27 g/mol, XLogP of 28.25, 52 rotatable bonds, 20 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propan-1-ol;cis-(1R,2S)-2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]cyclopentane-1-carboxamide;3-(3,4-dimethoxyphenyl)-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propan-1-ol;(2R)-2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-2-phenylethanol;2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 159950044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).