Molecule Details

LYN-UNI-0d9431a4-6 View Submission
O=c1cc(C2CCCCC2)oc2ccccc12
Molecular Properties
SMILES:
O=c1cc(C2CCCCC2)oc2ccccc12
MW: 228.12
Fraction sp3: 0.4
HBA: 2
HBD: 0
Rotatable Bonds: 1
TPSA: 30.21
cLogP: 3.84
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(C2CCCCC2)oc2ccc(Br)cc12

LYN-UNI-aac70ff6-1
0.559

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O=c1cc(C2CCCCC2)oc2ccc(O)cc12

LYN-UNI-7bb260d6-4
0.559

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O=c1cc(C2CCCCC2)oc2cc(F)ccc12

LYN-UNI-c2dd631d-3
0.559

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

LYN-UNI-0d9431a4-5
0.556

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COc1ccc2c(=O)cc(C3CCCCC3)oc2c1

LYN-UNI-b265e4fd-8
0.532

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COc1ccc2oc(C3CCCCC3)cc(=O)c2c1

LYN-UNI-c2dd631d-4
0.532

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O=c1cc(C2CCCC2)oc2ccc(Br)cc12

LYN-UNI-0d9431a4-1
0.500

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

LYN-UNI-0d9431a4-4
0.500

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O=c1cc(C2CCCCC2)oc2cc(N3CCCCC3)ccc12

LYN-UNI-c2dd631d-9
0.493

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COc1ccc2oc(C3CCCC3)cc(=O)c2c1

LYN-UNI-0d9431a4-2
0.476

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O=c1cc(C2CCCCC2)oc2cc(N3CCOCC3)ccc12

LYN-UNI-b265e4fd-4
0.471

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O=c1cc(C2CCCCC2)oc2ccc(N3CCOCC3)cc12

LYN-UNI-0d9431a4-3
0.471

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O=c1cc(C2CCCCC2)oc2cc(N3CCOC3)ccc12

LYN-UNI-c2dd631d-5
0.465

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O=c1cc(C2CC2)oc2ccc(Br)cc12

LYN-UNI-c2dd631d-11
0.410

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COc1ccc2oc(C3CC3)cc(=O)c2c1

LYN-UNI-c2dd631d-10
0.391

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

MAR-UNI-c84db004-9
0.295

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O=C(c1cc(=O)c2ccccc2o1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-48
0.287

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O=c1cc(CC2CCCCC2)oc2ccc(O)cc12

LYN-UNI-c2dd631d-2
0.278

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

MAR-UNI-c84db004-5
0.271

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COc1ccc2c(=O)cc(CC3CCCCC3)oc2c1

LYN-UNI-7bb260d6-6
0.260

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O=C(CC1CCCCC1)Nc1cccnc1-c1cc2ccccc2o1

MED-UNK-e6e8ef8a-8
0.236

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O=c1cc(-c2ccccc2)oc2cc(N3CCCCC3)ccc12

LYN-UNI-7bb260d6-14
0.235

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CCOC(=O)C(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O

GER-UNI-9e096ee1-1
0.233

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Cc1ccc(C(=O)Nc2c(-c3cc(=O)oc4cc5c(cc34)CCC5)oc3ccccc23)cc1

TER-UNK-b9d4d16f-1
0.232

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COc1ccc2c(=O)cc(-c3ccccc3)oc2c1

LYN-UNI-7bb260d6-3
0.230

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O=c1c(-c2cncc3ccccc23)cc(C2CCCCC2)cn1-c1cccc(Cl)c1

DAR-DIA-5d6f1b43-22
0.227

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Cc1c(C2CCCCC2)cc(-c2cncc3ccccc23)c(=O)n1-c1cccc(Cl)c1

DAR-DIA-5d6f1b43-21
0.224

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O=c1cc(CC2CC=CC2)oc2ccc(Br)cc12

LYN-UNI-c2dd631d-14
0.224

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

LYN-UNI-7bb260d6-5
0.219

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

LYN-UNI-7bb260d6-7
0.219

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

LYN-UNI-c2dd631d-12
0.217

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O=C1C(c2cccc(Cl)c2)N(CC2CCCCC2)C(=O)N1c1cncc2ccccc12

VLA-UCB-1dbca3b4-12
0.216

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COc1ccc2oc(-c3ccccc3)cc(=O)c2c1

LYN-UNI-c2dd631d-15
0.211

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O=C(Nc1cncc2ccccc12)C1CC=Nc2c1[nH]c(Cl)cc2=O

BEN-BAS-c2bc0d80-4
0.211

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O=C(Nc1cncc2ccccc12)C1CCOc2c1[nH]c(Cl)cc2=O

BEN-BAS-c2bc0d80-5
0.206

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N#Cc1cc(C2CCCCC2)ccn1

ABI-SAT-aa268ad7-7
0.203

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

LYN-UNI-b265e4fd-1
0.203

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O=C(CC1CCCCC(Cl)C1O)Nc1cncc2ccccc12

MAK-UNK-c749d764-26
0.200

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O=c1c(-c2ccccc2)coc2ccccc12

KTA-UNK-ec872bc6-2
0.200

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O=C1CCC(CNCC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)N1

EDJ-MED-15e90dfc-6
0.200

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O=C(Nc1cc(=O)[nH]c2ccccc12)N(CCC1CCCCC1)c1ccccc1

MAT-UCB-70f7c0f7-5
0.198

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

LYN-UNI-7bb260d6-8
0.197

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

LYN-UNI-7bb260d6-2
0.197

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O=C1CN(C(=O)C2CCCCC2)[C@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UCB-34f3ed0c-17
0.197

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O=C(Nc1cncc2ccccc12)N(CCC1CCCCC1)c1cc(Cl)ccc1O

ADA-UCB-dc2b944c-3
0.196

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O=C(NC(=O)c1ccccc1)NC1CCCCC1

ZAC-WAB-b0242612-1
0.194

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O=C(CC1NC(=O)c2ccccc21)NC1CCc2nc(C3CCCCC3)[nH]c2C1

COM-UCB-8c7d23dc-17
0.194

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O=c1c(O)c(-c2cc(OCc3ccccc3)ccc2OCc2ccccc2)oc2ccccc12

MAR-UNI-c84db004-18
0.194

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O=C1N(c2cncc3ccccc23)C(=O)[C@@]2(CCOc3ccc(Cl)cc32)N1CC1CCCCC1

VLA-UNK-f702bf1c-6
0.193

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O=C1N(c2cncc3ccccc23)C(=O)[C@@]2(CCOc3ccc(Cl)cc32)N1CC1CCCCC1

VLA-UCB-34f3ed0c-14
0.193

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O=C(NCc1c(Cl)oc2ccccc12)c1cncnc1

MAR-TRE-4f781e27-100
0.193

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

LYN-UNI-b265e4fd-2
0.192

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O=C(Cc1cncc2ccccc12)N(CCC1CCCCC1)Cc1cccs1

ALP-POS-64a710fa-1
0.192

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

LYN-UNI-b265e4fd-5
0.192

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N#CCc1cc(C2CCCCC2)ccn1

ABI-SAT-aa268ad7-8
0.192

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

MAR-UNI-c84db004-7
0.191

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

BRU-UNI-418e22dc-11
0.190

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CCc1nc(SCC#N)c2oc3ccccc3c2n1

MAR-TRE-a3327163-13
0.190

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O=C(CCl)N1CCCC(c2nc3ccccc3o2)C1

IND-SYN-6c8299e8-1
0.190

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N#CCSc1ncnc2c1oc1ccccc12

MAR-TRE-0fda4e82-7
0.190

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

LYN-UNI-7bb260d6-11
0.190

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O=C(Cn1nc2c(cc1=O)CCCCC2)NC1CCCc2c1[nH]c1ccccc21

MAT-POS-b5746674-18
0.189

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N#CCc1nc(-c2cc3ccccc3oc2=O)cs1

MAR-TRE-1c920f6f-77
0.188

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N#C[C@H]1C[C@@H](c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-5ddd54c7-2
0.188

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CSC1CCCC(CC(=O)Nc2cncc3ccccc23)C1O

MAK-UNK-c749d764-4
0.187

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

LYN-UNI-c2dd631d-1
0.187

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O=C1CN(CC2CCCCC2)[C@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

ADA-UCB-dc2b944c-1
0.186

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Cn1cc(NC(=O)N(Cc2ccco2)CC2CCCO2)c2ccccc2c1=O

MAT-POS-b5746674-37
0.186

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Cn1cc(NC(=O)N(Cc2ccco2)CC2CCCO2)c2ccccc2c1=O

LON-WEI-4d77710c-59
0.186

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Cn1cc(NC(=O)N(Cc2ccco2)CC2CCCO2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-59
0.186

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O=C(Nc1cc(=O)[nH]c2ccccc12)N(CCC1CCCCC1)c1cccc(Cl)c1

MAT-UCB-93f6aed8-2
0.186

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O=C(Nc1cncc2ccccc12)[C@@]1(CCC2CCCCC2)CCOc2ccc(Cl)cc21

VLA-UCB-05e51b3f-13
0.186

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O=C(Nc1cncc2ccccc12)[C@]1(CCC2CCCCC2)CCOc2ccc(Cl)cc21

VLA-UCB-50c39ae8-10
0.186

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O=C(Nc1cncc2ccccc12)C1(CCC2CCCCC2)CCOc2ccc(Cl)cc21

DAR-DIA-6a508060-9
0.186

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O=C1CCC(CN[C@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)N1

EDJ-MED-6d9ff7d0-8
0.186

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

LYN-UNI-7bb260d6-13
0.186

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O=C1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(Cl)c2N1

MAT-POS-f39f51fd-1
0.186

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

LYN-UNI-b265e4fd-6
0.185

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CCC(=O)NC[C@@H]1C[C@H]1c1cccc2ccccc12

ANT-OPE-6a16a9ad-2
0.185

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O=C1C(c2ccc(Cl)c(Cl)c2)CCCN1c1cncc2ccccc12

ALP-POS-e0fe77e5-1
0.185

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O=C1C(c2ccc(Cl)c(Cl)c2)CCCN1c1cncc2ccccc12

ALP-UNI-3735e77e-1
0.185

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O=C(Nc1cncc2ccccc12)C1CCOc2c(OCCN3C(=O)CCC3=O)cc(Cl)cc21

KAD-UNI-877d7bed-16
0.184

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O=C(CC1CCCCC1)Nc1cncc2ncccc12

SID-ELM-2583a2cd-21
0.184

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

LYN-UNI-7bb260d6-10
0.184

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O=C(Cc1cc(Cl)cc(CC2CC(=O)N2)c1)Nc1cncc2ccccc12

EDJ-MED-50011917-1
0.184

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O=C1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2O1

PET-UNK-c0891748-6
0.184

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O=C1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2O1

PET-UNK-c0891748-12
0.184

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COc1ccccc1O[C@H]1CCCC[C@H]1NC(=O)c1cc(=O)[nH]c2ccccc12

ADA-UCB-b1b30a00-2
0.184

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COc1cc(Cl)cc(N(CCC2CCCCC2)C(=O)Nc2cc(=O)[nH]c3ccccc23)c1

MAT-UCB-93f6aed8-1
0.183

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

LYN-UNI-c2dd631d-13
0.183

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Cc1nc(SCC#N)c2oc3ccccc3c2n1

MAR-TRE-0fda4e82-15
0.183

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O=C1N(CCC2CCc3cc(Cl)c(Cl)cc3C2)CCN1c1cncc2ccccc12

JUL-TUD-06b2044f-89
0.183

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O=C1CC(Oc2cc(Cl)cc3c2OCC[C@@]3(CCC2CCCCC2)C(=O)Nc2cncc3ccccc23)N1

VLA-UCB-50c39ae8-9
0.183

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O=C1CC(Oc2cc(Cl)cc3c2OCC[C@]3(CCC2CCCCC2)C(=O)Nc2cncc3ccccc23)N1

VLA-UCB-05e51b3f-12
0.183

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Cn1c2ccccc2c(=O)n2c(=O)c3ccccc3cc12

MAT-POS-b5746674-44
0.182

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O=C(Cc1cncc2ccccc12)N(CCC1CCCCC1)c1cccc(Cl)c1

MAT-POS-173a45da-1
0.182

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O=c1c(-c2cccnc2)coc2ccccc12

KTA-UNK-ec872bc6-5
0.182

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N#C[C@H]1CN[C@@H](c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-194f9da3-1
0.182

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O=C(Nc1cncc2ccccc12)N(CC1CCCCC1)c1cccc(Cl)c1

MIC-UNK-bcd487e9-2
0.182

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CN1C[C@@H]2CC[C@H](C1)N(S(=O)(=O)c1cccc3ccccc13)C2

CLI-SEL-cf46d3af-1
0.182

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Discussion:

Contributor: Lynda Brown, University of Southampton - Thu, 14 May 2020 20:32:55 +0000