Molecule Details

LYN-UNI-7bb260d6-14 View Submission
O=c1cc(-c2ccccc2)oc2cc(N3CCCCC3)ccc12
Molecular Properties
SMILES:
O=c1cc(-c2ccccc2)oc2cc(N3CCCCC3)ccc12
MW: 305.14
Fraction sp3: 0.25
HBA: 3
HBD: 0
Rotatable Bonds: 2
TPSA: 33.45
cLogP: 4.45
Covalent Warhead: ✗
Covalent Fragment: ✗

Filter14_thio_oxopyrylium_salt

O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9

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OCC1CN(Cc2ccccc2)CCO1

AAR-POS-0daf6b7e-30

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O=c1cc(-c2ccco2)oc2cc(N3CCCCC3)ccc12

LYN-UNI-c2dd631d-12
0.614

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O=c1cc(-c2ccc(Cl)cc2)oc2cc(N3CCOCC3)ccc12

LYN-UNI-7bb260d6-10
0.533

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CN1CCN(c2ccc3c(=O)cc(-c4ccc(C(F)(F)F)cc4)oc3c2)CC1

LYN-UNI-c2dd631d-6
0.519

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O=c1cc(-c2ccccc2)oc2cc(F)ccc12

LYN-UNI-7bb260d6-5
0.507

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O=c1cc(C2CCCCC2)oc2cc(N3CCCCC3)ccc12

LYN-UNI-c2dd631d-9
0.493

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COc1ccc2c(=O)cc(-c3ccccc3)oc2c1

LYN-UNI-7bb260d6-3
0.493

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O=c1cc(-c2ccccc2)oc2ccc(Br)cc12

LYN-UNI-7bb260d6-7
0.403

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COc1ccc2oc(-c3ccccc3)cc(=O)c2c1

LYN-UNI-c2dd631d-15
0.387

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O=c1cc(C2CCCCC2)oc2cc(N3CCOCC3)ccc12

LYN-UNI-b265e4fd-4
0.369

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O=c1cc(-c2ccc(F)cc2)oc2cc(F)ccc12

LYN-UNI-b265e4fd-5
0.356

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O=c1cc(C2CCCCC2)oc2cc(N3CCOC3)ccc12

LYN-UNI-c2dd631d-5
0.349

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COc1ccc2c(=O)cc(-c3ccc(OCc4ccccc4)cc3)oc2c1

MAR-UNI-c84db004-7
0.341

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O=c1cc(-c2ccc(Cl)cc2)oc2cc(F)ccc12

LYN-UNI-7bb260d6-2
0.338

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O=c1cc(-c2cccc(Cl)c2)oc2cc(F)ccc12

LYN-UNI-b265e4fd-1
0.338

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O=c1cc(-c2ccc(C(F)(F)F)cc2)oc2cc(F)ccc12

LYN-UNI-b265e4fd-10
0.333

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COc1ccc2c(=O)cc(-c3ccc(F)cc3)oc2c1

LYN-UNI-b265e4fd-2
0.329

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O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12

MAR-TRE-ebcc4ad6-48
0.325

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COc1ccc2c(=O)cc(-c3ccc(C(F)(F)F)cc3)oc2c1

LYN-UNI-b265e4fd-6
0.317

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C=Cc1ccc2c(=O)cc(-c3ccc(C(F)(F)F)cc3)oc2c1

LYN-UNI-c2dd631d-13
0.313

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O=c1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)oc2cc(F)ccc12

LYN-UNI-b265e4fd-3
0.312

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CC(=O)N1CCN(Cc2cccc(N3CCCCC3)c2)CC1

PAT-UNK-b2d83456-3
0.309

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O=c1cc(-c2ccc(OCc3ccccc3)cc2)oc2ccccc12

MAR-UNI-c84db004-9
0.299

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CN1CCN(c2ccc3oc(C4CCCCC4)cc(=O)c3c2)CC1

LYN-UNI-0d9431a4-4
0.281

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O=c1cc(C2CCCCC2)oc2ccc(-c3ccccc3)cc12

LYN-UNI-0d9431a4-5
0.279

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Cc1ccc2oc(-c3ccc(Cl)cc3)cc(=O)c2c1

LYN-UNI-7bb260d6-8
0.272

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O=c1cc(C2CCCCC2)oc2ccc(N3CCOCC3)cc12

LYN-UNI-0d9431a4-3
0.264

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O=C1Nc2cc(N3CCCC3)ccc2C1=O

LOR-NOR-30067bb9-1
0.263

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COc1ccc2c(=O)cc(-c3cc(OCc4ccccc4)ccc3OC)oc2c1

MAR-UNI-c84db004-2
0.255

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COc1ccc2oc(-c3ccc(Cl)cc3)cc(=O)c2c1

LYN-UNI-7bb260d6-11
0.247

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O=c1cc(-c2ccc(C(F)(F)F)cc2)oc2ccc(Br)cc12

LYN-UNI-b265e4fd-9
0.247

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COc1ccc2oc(-c3ccc(C(F)(F)F)cc3)cc(=O)c2c1

LYN-UNI-7bb260d6-1
0.239

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O=C(Cc1nnn2ccccc12)N(Cc1ccccc1)c1ccc(N2CCCCC2)cc1

ALP-POS-a3de0cb1-9
0.238

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O=C(Cc1nnn2ccccc12)N(Cc1ccccc1)c1ccc(N2CCCCC2)cc1

ALP-POS-8ed8d9ec-13
0.238

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O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1

AAR-UNI-c25c2f1e-87
0.235

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O=c1cc(C2CCCCC2)oc2ccccc12

LYN-UNI-0d9431a4-6
0.235

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COc1ccc2c(=O)cc(C3CCCCC3)oc2c1

LYN-UNI-b265e4fd-8
0.230

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COc1ccc2c(=O)cc(CC3CCCCC3)oc2c1

LYN-UNI-7bb260d6-6
0.225

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O=c1cc(C2CCCCC2)oc2cc(F)ccc12

LYN-UNI-c2dd631d-3
0.224

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O=C(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)c1ccco1

MAT-POS-ea426761-17
0.223

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Cn1ccc(CN(C(=O)Nn2cnc3ccccc32)c2ccc(N3CCCCC3)cc2)c1

ALP-POS-8ed8d9ec-9
0.221

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NS(=O)(=O)c1ccc(N2CCC(N3CCC(c4ccc(-c5ccccc5)cc4)CC3)CC2)cc1

WAR-XCH-b6889685-51
0.219

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O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12

MAR-TRE-fffca54f-56
0.217

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O=C(O)CCC(=O)Nc1ccc(N2CCCCC2)c(C(=O)O)c1

WEI-UNI-64684f14-3
0.213

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O=C(c1ccccc1O)N1CCCCC1

CLI-UNI-032f7715-1
0.213

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Cn1cc(CN(C(=O)Nc2nnc3ccccn23)c2ccc(N3CCCCC3)cc2)cn1

ALP-POS-a3de0cb1-4
0.212

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COc1ccc(OCc2ccccc2)cc1-c1cc(=O)c2ccccc2o1

MAR-UNI-c84db004-5
0.212

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O=C(Cc1cncnc1)Nc1cccc(N2CCC2)c1

SAD-SAT-24589cd1-2
0.211

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Cn1ccc(CN(C(=O)Nn2nnc3ccccc32)c2ccc(N3CCCCC3)cc2)c1

ALP-POS-bad7201a-12
0.211

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O=C(Nc1ccccc1N1CCCCC1)c1cc(=O)[nH]c2ccccc12

KRI-MAR-d2e3ef86-12
0.210

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NS(=O)(=O)c1ccc(N2CCC(CN3CCCCC3)CC2)cc1

WAR-XCH-b72a1bbc-19
0.209

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CCOC(=O)Nc1ccc2c(CSc3n[nH]c(=O)n3CCc3ccccc3)cc(=O)oc2c1

KRI-MAR-d2e3ef86-10
0.207

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O=C(CCl)N1CCN(C(c2ccccc2)c2cc(-c3ccccc3)on2)CC1

GIA-UNK-7337c2f3-14
0.206

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O=c1cc(-c2ccc(O)c(O)c2)oc2c1ccc1ccccc12

BRU-UNI-418e22dc-11
0.204

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NS(=O)(=O)c1ccc(N2CCC(c3nc4c(-c5ccccc5)cccc4s3)CC2)cc1

WAR-XCH-b6889685-50
0.204

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O=c1cc(C(F)(F)F)oc2cc(F)ccc12

LYN-UNI-7bb260d6-13
0.203

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CCC(CC)c1cc(=O)c2ccc(OC)cc2o1

LYN-UNI-c2dd631d-1
0.202

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O=C(c1n[nH]c(=O)c2ccccc12)N1CCN(c2ccc(Cl)c(Cl)c2)CC1

UNK-UNK-2ede4078-92
0.202

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Cc1cc2oc(=O)cc(CN3CCN(c4cccc(Cl)c4)CC3)c2cc1C

MAT-POS-b5746674-115
0.202

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O=C(c1cc(=O)cc[nH]1)N1CCN(c2cccc(Cl)c2)CC1

MAT-POS-8fd29122-2
0.200

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O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(O)c(O)c12

MAR-TRE-ebcc4ad6-17
0.200

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O=c1c(-c2ccccc2)coc2ccccc12

KTA-UNK-ec872bc6-2
0.200

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O=C(O)c1ccc(-c2c3cc(F)c(=O)cc-3oc3cc(O)c(F)cc23)c(C(=O)O)c1

MAR-UCB-195bc32d-59
0.198

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O=C(CC(=O)N1CCOCC1)NCc1ccccc1

GIA-UNK-3f36037a-6
0.198

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NS(=O)(=O)c1ccc(N2CCC(CN3CCCCCC3)CC2)cc1

WAR-XCH-b72a1bbc-20
0.198

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O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(N2CCCCC2)cc1

ALP-POS-6d04362c-3
0.196

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Cn1cc(CN(C(=O)Cn2nnc3ccccc32)c2ccc(N3CCCCC3)cc2)cn1

ALP-POS-7c842ab8-1
0.196

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O=S(=O)(Cc1nc(-c2ccncc2)no1)Nc1ccc(N2CCCCC2)cc1

FRA-BIO-8bf1eac9-12
0.196

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Cc1ccc(N2CCN(C(=O)c3cc4ccccc4oc3=O)CC2)cc1Cl

UNK-UNK-2ede4078-69
0.196

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CC(=O)Nc1ccc2oc(-c3ccccc3)c(O)c(=O)c2c1

NAU-LAT-ec9c7557-1
0.196

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C=CC(=O)N1CCN(c2cccc(C)c2)CC1

AHN-SAT-02ef6d10-3
0.195

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Cn1cc(CN(C(=O)Cc2nnc3ccccn23)c2ccc(N3CCCCC3)cc2)cn1

ALP-POS-7c842ab8-2
0.195

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c1ccc(CN2CCCCCC2)cc1

JOH-IMS-7e73aedd-4
0.194

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O=C(Cc1n[nH]c(=O)c2ccccc12)Nc1cc(Cl)ccc1N1CCCCC1

UNK-UNK-2ede4078-21
0.194

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COc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1

MAR-TRE-ebcc4ad6-36
0.193

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O=C(Nn1nnc2ccccc21)N(Cc1ccoc1)c1ccc(N2CCCCC2)cc1

ALP-POS-bad7201a-2
0.193

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O=C(Cn1nnc2ccccc21)N(Cc1cccc(Cl)c1)c1ccc(N2CCCCC2)cc1

CHO-MSK-00c5269a-5
0.193

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O=C1N(c2ccccc2)CCCCN1c1cccnc1

DAR-DIA-fc970077-10
0.193

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C=CC(=O)Nc1cc(F)cc(N2CCCC2)c1

DAV-IMP-59dd6621-6
0.193

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CC(=O)N1CCOC(CNc2cc(-c3ccccc3)nc3ccnn23)C1

MAR-TRE-dab8f6ea-32
0.193

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Cc1ccncc1NC(=O)Cc1cc(N2CCCCC2)cc(C2(C)CC2)c1

DAR-DIA-0cde14eb-16
0.192

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O=C(O)CCc1cc2c(cc1S(=O)(=O)N1CCN(c3ccccc3)CC1)OCO2

ROD-UFR-87309d29-1
0.192

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COc1ccc(-c2nc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3o2)cc1

DRA-CSI-0a78d9ba-1
0.191

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NS(=O)(=O)c1ccc(N2CCC(N3CCCCC3)CC2)cc1

WAR-XCH-b72a1bbc-10
0.190

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O=C(C1CCN(c2ccncc2)CC1)N1CCCCC1

GIA-UNK-30c7cb75-1
0.190

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O=C(CC(=O)N1CCOCC1)Nc1ccccc1

GIA-UNK-3f36037a-2
0.190

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O=C(c1cncc2ccccc12)C1CCN(c2cccc(Cl)c2)CC1

MIC-UNK-c5a20098-1
0.190

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COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O

SAL-UNI-60119594-8
0.189

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O=C(CCl)NCc1ccccc1S(=O)(=O)N1CCCCC1

MAR-TRE-6a44bbf2-30
0.189

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C=CC(=O)N1CCN(Cc2cnc(-c3ccccc3)nc2)CC1

MAK-UNK-10dfa458-8
0.189

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O=C(CCl)NCc1ccccc1S(=O)(=O)N1CCCCC1

AHN-SAT-de2502ba-2
0.189

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Cn1c2cccc(C(=O)O)c2nc2ccc3c(-c4ccccc4)c(=O)[nH]c(=O)c3c21

BER-UNK-c44c38d5-2
0.189

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O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2ccccc2)CC1

MAT-POS-916a2c5a-4
0.188

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O=[N+]([O-])c1ccc(N2CCN(c3ccccc3)CC2)c2ccncc12

UNK-UNK-2ede4078-12
0.188

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O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2ccccc2)CC1

EDJ-MED-78f964c8-1
0.188

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O=C(S)C1CCN(Cc2ccccc2)CC1

GIA-UNK-5ec6c2b8-3
0.188

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Cc1ccncc1NC(=O)Cc1cc(N2CCCCC2)cc(C2(F)CC2)c1

DAR-DIA-0cde14eb-18
0.187

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Cc1ccncc1NC(=O)C(C)c1cc(N2CCCCC2)cc(C2(C)CC2)c1

DAR-DIA-0cde14eb-25
0.187

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Cc1ccncc1NC(=O)Cc1cc(N2CCCCC2)cc(C2(Cl)CC2)c1

DAR-DIA-0cde14eb-17
0.187

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Cc1ccncc1NC(=O)Cc1cc(N2CCCCC2)cc(C2(I)CC2)c1

DAR-DIA-0cde14eb-19
0.187

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CC(c1ccccc1)N(C)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-62
0.187

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Discussion:

Contributor: Lynda Brown, University of Southampton - Thu, 14 May 2020 20:56:34 +0000