Molecule Details

NC(=O)[C@H]1C[C@H](O)C[C@H]1c1csc(-c2ccncc2)c1
Check Availability on Manifold
Molecular Properties
SMILES:
NC(=O)[C@H]1C[C@H](O)C[C@H]1c1csc(-c2ccncc2)c1
MW: 288.372
Fraction sp3: 0.33
HBA: 4
HBD: 2
Rotatable Bonds: 3
TPSA: 76.21
cLogP: 2.1499
Covalent Warhead:
Covalent Fragment:

NC(=O)[C@H]1CCC[C@H]1c1ccsc1

AAR-POS-d2a4d1df-14

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NC(=O)[C@H]1C[C@H](O)C[C@H]1c1csc(-c2ccncn2)c1

MED-UNK-28939ac5-5
0.623

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NC(=O)[C@H]1C[C@H](O)C[C@H]1c1csc(-c2cnccn2)c1

MED-UNK-28939ac5-2
0.577

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NC(=O)[C@H]1C[C@H](O)C[C@H]1c1csc(-c2cccnn2)c1

MED-UNK-28939ac5-3
0.577

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NC(=O)[C@H]1C[C@H](O)C[C@H]1c1csc(-c2csc3ccccc23)c1

MED-UNK-28939ac5-9
0.500

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NC(=O)[C@H]1C[C@H](O)C[C@H]1c1csc(-c2cncc3cc[nH]c23)c1

MED-UNK-28939ac5-13
0.494

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NC(=O)[C@H]1C[C@H](O)C[C@H]1c1csc(-c2cccc3[nH]ccc23)c1

MED-UNK-28939ac5-12
0.488

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NC(=O)[C@H]1C[C@H](O)C[C@H]1c1csc(-c2cccc3cc[nH]c23)c1

MED-UNK-28939ac5-10
0.488

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NC(=O)[C@H]1C[C@H](O)C[C@H]1c1csc(-c2cc3cc[nH]c3cn2)c1

MED-UNK-28939ac5-11
0.482

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NC(=O)[C@H]1C[C@H](O)C[C@H]1c1ccsc1

MED-UNK-28939ac5-1
0.446

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NC(=O)[C@H]1C[C@H](O)C[C@H]1c1ccsc1-c1ccnnc1

MED-UNK-28939ac5-8
0.380

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NC(=O)[C@H]1C[C@H](O)C[C@H]1c1ccsc1-c1ccoc1

MED-UNK-28939ac5-6
0.333

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Cc1ccncc1NC(=O)C[C@@H]1CC[C@H](C(N)=O)[C@@H]1c1ccsc1

PET-SGC-a3e47117-1
0.293

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NC(=O)[C@H]1CN(Cc2ccncc2)C[C@H]1c1ccsc1

ANN-UNI-26382800-7
0.279

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NC(=O)[C@H]1CCC[C@H]1c1ccsc1

AAR-POS-d2a4d1df-14
0.278

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C=CC(=O)NC1CC[C@H](C(N)=O)[C@@H]1c1ccsc1

LON-WEI-af038623-4
0.268

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Cc1ccncc1NC1CC[C@H](C(N)=O)[C@@H]1c1ccsc1

ASH-UNK-40b46b30-16
0.264

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O=C(NCc1cc(F)c(F)cc1-c1ccncc1)C1(c2ccc(Cl)c(Cl)c2)CC1

JUL-TUD-06b2044f-135
0.263

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NC(=O)C1CCC(c2nncs2)C1c1ccsc1

SCO-VAN-260d9628-3
0.256

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NC(=O)C1CC(c2ccnc(Cl)c2NC(=O)CCl)CC1c1ccsc1

NIR-THE-99f25457-4
0.255

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CS(=O)(=O)NCC1CC[C@H](C(N)=O)[C@@H]1c1ccsc1

ASH-UNK-40b46b30-2
0.253

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(-c3ccncc3)s2)CC1

NIM-UNI-310206f0-69
0.250

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NC(=O)C1CC(c2ccnc(Cl)c2NC(=O)CCl)CC1c1ccccc1

MED-COV-4280ac29-20
0.250

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N=C(N)CC[C@H]1CC[C@H](C(N)=O)[C@@H]1c1ccsc1

LIZ-THE-60ec5b32-1
0.247

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NC(=O)[C@H]1CCC[C@H]1c1csc2cc(S(N)(=O)=O)ccc12

PET-SGC-481b48b7-2
0.236

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Cc1ccncc1NC(=O)C1(CN2CCC(O)CC2)CCSC1

ASH-UNK-40b46b30-8
0.235

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O=C(CCl)N1CCN(c2c(F)cc(-c3ccncc3)cc2F)CC1

NIM-UNI-310206f0-1
0.233

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CC(=O)NCc1cscc1C1CCCC1C(N)=O

WIL-LEE-1f71e281-2
0.233

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NC(=O)[C@H]1CC(Cc2cccnc2)=C[C@H]1c1cccc(C(F)(F)F)c1

DAR-DIA-43a5904b-4
0.224

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COCCCO[C@H]1C[C@H](C(N)=O)[C@H](c2ccsc2)C1

MED-UNK-28939ac5-7
0.222

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NC(=O)[C@@H]1CN(Cc2cccnc2)C[C@H]1c1ccccc1

DUN-NEW-d8381160-1
0.222

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NC(=O)[C@H]1CC(Cc2cccnc2)=C[C@H]1c1cccc(I)c1

DAR-DIA-43a5904b-3
0.221

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NC(=O)[C@H]1CC(Cc2cccnc2)=C[C@H]1c1cccc(Br)c1

DAR-DIA-43a5904b-2
0.219

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NC(=O)[C@H]1CC(Cc2cccnc2)=C[C@H]1c1cccc(Cl)c1

DAR-DIA-43a5904b-1
0.219

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CS(=O)(=O)NCC1CCC(C(N)=O)C1c1ccccc1

SCO-VAN-260d9628-2
0.214

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NC(=O)c1cc(S(=O)(=O)Nc2ccon2)cs1

MAR-TRE-fd17a9b8-86
0.214

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CC1CC(O)CC(NC(=O)Nc2cncc(CCCC(N)=O)c2)C1

JAN-LUN-3e0f9c09-3
0.214

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O=C(CCl)N1CCN(C(=O)Cc2ccc3cccc(-c4ccncc4)c3n2)CC1

IAN-BAS-44680fdf-1
0.214

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NC(=O)C1CCCC1c1ccccc1CNC(=O)CCl

NIR-THE-99f25457-3
0.213

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O=C(CCl)N1CCN(S(=O)(=O)c2ccncc2)CC1

PEI-IMP-ca0b2813-2
0.210

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NC(=O)[C@H]1[C@@H](c2cccc(Cl)c2)C=C(Cc2cccnc2)[C@@H]1O

DAR-DIA-43a5904b-6
0.208

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NC(=O)[C@H]1CC(Cc2cncs2)=C[C@H]1c1cccc(Cl)c1

DAR-DIA-43a5904b-8
0.208

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NC(=O)[C@H]1C(O)C(Cc2cccnc2)=C[C@H]1c1cccc(Cl)c1

DAR-DIA-43a5904b-5
0.208

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C=CC(=O)NC1CC[C@@H](c2ccsc2)[C@H]1C(N)=O

LON-WEI-af038623-5
0.207

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CCNc1ncc(C#N)cc1[C@@H]1CCC[C@@H]1C(N)=O

PET-SGC-34dcf0dc-1
0.207

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Cc1ccncc1NC(=O)CC(c1csc(C#N)c1)N1CCC(O)CC1

TRY-UNI-9f475305-2
0.206

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O=C(Nc1cccc2cnccc12)C1CC1c1ccccc1

UNK-UNK-2ede4078-32
0.204

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C=CC(=O)N1N=C(c2cccs2)CC1c1ccc(OC)c(OC)c1

JOH-MR_-42fa5481-7
0.204

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Cc1ccncc1NC(=O)CC1(CN2CCC(O)CC2)CSCC1C

DOU-UNK-b5326f8f-18
0.204

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O=C(NCCc1ccncc1)NC1CCCCC1

AAR-POS-d2a4d1df-12
0.202

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O=C(NCc1ccccn1)[C@H]1CCC[C@H]1c1ccsc1

ANT-DIA-045cfdc4-4
0.202

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NC(=O)C1CCC(CC(NC(=O)CCl)c2cccc3ccccc23)C1c1ccsc1

NIR-THE-99f25457-1
0.202

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NS(=O)(=O)c1ccc(-c2ccncc2)cc1

WAR-XCH-b72a1bbc-2
0.200

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O=C(Nc1cccc(CN2CCOCC2)c1)C(=O)c1ccncc1

MAK-UNK-987948f6-11
0.198

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O=C1CC(Oc2cccc(C(=O)NCc3cncnc3)c2)N1

RAL-MED-2de63afb-5
0.198

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Cc1ccncc1NC(=O)CN(C)c1cccc(C#N)c1

GAB-REV-70cc3ca5-19
0.198

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NC(=O)[C@H]1CC(Cc2cnco2)=C[C@H]1c1cccc(Cl)c1

DAR-DIA-43a5904b-9
0.198

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O=C(NCc1cccnc1)[C@H]1CCC[C@H]1c1ccsc1

ANT-DIA-045cfdc4-5
0.198

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Cc1ccncc1NC(=O)C1SCN(CS(C)(=O)=O)C1=O

MAK-UNK-372b0df5-1
0.198

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O[C@@H]1C[C@H](c2ccsc2)C[C@@H](Nc2cccnc2)O1

MIH-UNI-6b9ca91a-8
0.198

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NC(=O)[C@@H]1CN(C2CCOCC2)C[C@H]1c1ccccc1

DUN-NEW-f8ce3686-1
0.198

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Cc1ccncc1NC(=O)C12CC(CO1)C2

MAT-POS-590ac91e-4
0.198

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N#Cc1ccc(C(NC(=O)CN)C(N)=O)cn1

MAK-UNK-9955b1f3-11
0.198

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COc1ccc2nnc(CC(=O)N(CC(=O)N3CCNCC3)c3ccc(-c4ccncc4)cc3)n2c1

ALP-POS-c0c213c9-2
0.197

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Cc1ccncc1NC(=O)CN(C)c1cccc(-c2ccn[nH]2)c1

GAB-REV-70cc3ca5-1
0.196

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O=C(Cc1cncnc1)Nc1cccc([C@H]2NCCNC2=O)c1

ADA-UCB-b1b30a00-3
0.196

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NC(=O)C1CC2(CCCN(C(=O)CCl)C2)CC1c1ccsc1

NIR-THE-99f25457-2
0.196

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Cc1ccncc1CC(=O)Nc1cc(Cl)cc(C(N)=O)c1

NAU-LAT-3f5f3993-7
0.196

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Cc1ccncc1NC(=O)C1(c2cccc(Cl)c2)CC1

EDG-MED-0da5ad92-11
0.196

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O=C(CCl)Nc1cccc(-c2cc3c(s2)CCCC3)c1

WAR-XCH-bdd24732-24
0.196

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Cc1ccncc1NC(=O)C1(c2cccc(Cl)c2)CC1

JAN-GHE-83b26c96-20
0.196

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CC1CC(C)CN(C(=O)c2ccccc2NC(=O)NCc2ccncn2)C1

BAR-COM-4e090d3a-17
0.194

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Cc1ccncc1NC(=O)CC(c1ccsc1)N1CCC(O)CC1

PET-SGC-a8a902d9-1
0.194

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Cc1ccncc1NC(=O)[C@@H]1CC(=O)N(C)[C@@H]1c1cccc(Cl)c1

MAR-TRE-4b834d9a-26
0.194

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O=C(NCc1cccc(NC(=O)C2CCCC2)c1)c1cncnc1

MAR-TRE-9d18ae8c-34
0.194

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CNC(=O)c1cc(S(=O)(=O)Nc2ccon2)cs1

MAR-TRE-fd17a9b8-53
0.193

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NC(=O)C1CNCC1C(=O)NC(=O)c1cncnc1

MAR-TRE-e82e6c98-94
0.193

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O=C(Nc1cccnc1)Nc1csc(Cl)c1

MAK-UNK-d1e89583-7
0.193

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O=C(CCl)N1CCN(c2c(F)cc(N(C(=O)Nc3ccncc3)c3ncccn3)cc2F)CC1

NIM-UNI-310206f0-22
0.192

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Cc1ccncc1CC(=O)Nc1cc(C#N)cc(OC2CC(=O)N2)c1

TRY-UNI-bbd40bb4-2
0.192

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Cc1ccncc1NC(=O)[C@@H](c1ccsc1)N1CCC(O)CC1

MIH-UNI-6b9ca91a-2
0.192

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C#CC(=O)N1N=C(c2cccs2)CC1c1ccc(OC)c(OC)c1

JOH-MR_-42fa5481-5
0.192

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COc1ccc2c(c1)CC(C)CC2NC(=O)c1cncnc1

MAR-TRE-9d18ae8c-90
0.191

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Cc1cn2c(-c3ccncc3)c(-c3ccc(F)cc3)nc2s1

ALV-UNI-7ff1a6f9-42
0.191

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O=C(CSc1ccncc1)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-40
0.191

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CC(=O)Nc1cnccc1Cc1cccc(CN2CCOCC2)c1

SAD-SAT-7d5528d9-2
0.190

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CON=C1CC(Oc2cccc(NC(=O)Cc3cccnc3)c2)C1

ANT-OPE-6e66bf84-2
0.190

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O=C(NCc1cccc(NC(=O)C2CCCCC2)c1)c1cncnc1

MAR-TRE-9d18ae8c-16
0.190

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C=CC(=O)NC(C(N)=O)c1cccnc1

NIM-UNI-bb9030bf-16
0.190

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Cc1ccncc1NC(=O)C1(c2cccc(Cl)c2)CC(=O)C1

BAR-COM-0f94fc3d-25
0.189

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Cc1ccncc1NC(=O)C12CCC(CO1)C2

MAT-POS-590ac91e-29
0.189

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NC(=O)C1CN(C(=O)CCl)CCN1Cc1cccc(Cl)c1

DAN-LON-a5fc619e-1
0.189

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Cc1ccncc1NC(=O)[C@@H]1C[C@H]1CF

ERI-UCB-5b47150d-6
0.188

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Cc1ccncc1NC(=O)CC(O)C1CC1

MAT-POS-590ac91e-7
0.188

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N#Cc1ccc(-c2ccncc2)nc1SCC(=O)NC1CC1

MAR-TRE-fd17a9b8-23
0.188

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Cc1ccncc1NC(=O)Cc1cc(C#N)ccc1CN1CCC(O)CC1

TRY-UNI-9f475305-1
0.187

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NC(=O)c1cccc(CNC(=O)NCCc2ccc(-n3cccn3)cc2)c1

AAR-UNI-c25c2f1e-7
0.186

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COc1ccc(C2CC(c3cccs3)=NN2C(=O)COC(C)=O)cc1OC

NIM-UNI-13494739-3
0.186

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Cc1ccncc1NC(=O)C1CCC12CCC2

MAT-POS-590ac91e-22
0.186

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Cc1ccncc1NC(=O)C1CC(C2CC2Cl)C1

DAR-DIA-6a508060-12
0.186

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Cc1ccncc1NC(=O)CC1CCCCC1

EDG-MED-0da5ad92-4
0.186

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Discussion: