Molecule Details

LYN-UNI-0d9431a4-4 View Submission
CN1CCN(c2ccc3oc(C4CCCCC4)cc(=O)c3c2)CC1
Molecular Properties
SMILES:
CN1CCN(c2ccc3oc(C4CCCCC4)cc(=O)c3c2)CC1
MW: 326.2
Fraction sp3: 0.55
HBA: 4
HBD: 0
Rotatable Bonds: 2
TPSA: 36.69
cLogP: 3.59
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(N3CCOCC3)cc12

LYN-UNI-0d9431a4-3
0.746

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O=c1cc(C2CCCCC2)oc2ccc(O)cc12

LYN-UNI-7bb260d6-4
0.559

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O=c1cc(C2CCCCC2)oc2ccc(Br)cc12

LYN-UNI-aac70ff6-1
0.536

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COc1ccc2oc(C3CCCCC3)cc(=O)c2c1

LYN-UNI-c2dd631d-4
0.535

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

LYN-UNI-0d9431a4-5
0.534

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O=c1cc(C2CCCCC2)oc2cc(N3CCCCC3)ccc12

LYN-UNI-c2dd631d-9
0.520

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O=c1cc(C2CCCCC2)oc2cc(N3CCOCC3)ccc12

LYN-UNI-b265e4fd-4
0.500

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O=c1cc(C2CCCCC2)oc2ccccc12

LYN-UNI-0d9431a4-6
0.500

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O=c1cc(C2CCCCC2)oc2cc(N3CCOC3)ccc12

LYN-UNI-c2dd631d-5
0.494

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COc1ccc2oc(C3CCCC3)cc(=O)c2c1

LYN-UNI-0d9431a4-2
0.486

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O=c1cc(C2CCCC2)oc2ccc(Br)cc12

LYN-UNI-0d9431a4-1
0.486

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COc1ccc2c(=O)cc(C3CCCCC3)oc2c1

LYN-UNI-b265e4fd-8
0.416

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O=c1cc(C2CCCCC2)oc2cc(F)ccc12

LYN-UNI-c2dd631d-3
0.413

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COc1ccc2oc(C3CC3)cc(=O)c2c1

LYN-UNI-c2dd631d-10
0.411

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O=c1cc(C2CC2)oc2ccc(Br)cc12

LYN-UNI-c2dd631d-11
0.408

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

LYN-UNI-c2dd631d-6
0.337

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O=c1cc(CC2CCCCC2)oc2ccc(O)cc12

LYN-UNI-c2dd631d-2
0.309

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CN1CCN(c2ccc(CN3CCC(O)CC3)c(O)c2)CC1

MAK-UNK-acefcb18-25
0.289

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

LYN-UNI-7bb260d6-14
0.281

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CN1CCN(c2ccc(CN3CCC(O)CC3)cc2)CC1

MAK-UNK-acefcb18-27
0.272

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

LYN-UNI-c2dd631d-12
0.264

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CN1CCN(c2ccc(CN3CCC(O)CC3)cc2C(=O)OC2COCC2O)CC1

MAK-UNK-acefcb18-26
0.238

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CN1CCN(c2cc(-c3cncc4ccccc34)c(=O)n(-c3cccc(Cl)c3)c2)CC1

DAR-DIA-5d6f1b43-18
0.236

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COc1ccc2c(=O)cc(CC3CCCCC3)oc2c1

LYN-UNI-7bb260d6-6
0.233

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

LYN-UNI-7bb260d6-10
0.232

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Cc1c(N2CCN(C)CC2)cc(-c2cncc3ccccc23)c(=O)n1-c1cccc(Cl)c1

DAR-DIA-5d6f1b43-17
0.229

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CN1CCN(c2ccc(NC(=O)c3cc(=O)[nH]c4ccccc34)cc2)CC1

KRI-MAR-d2e3ef86-15
0.228

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CN1CCN(c2ccc(C3NC(=O)c4ccccc43)cc2S(N)(=O)=O)CC1

DRV-UNK-64047f27-8
0.220

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CN1CCN(c2ccc(C3NC(=O)c4ccccc43)cc2S(N)(=O)=O)CC1

DRV-UNK-dd7f8c68-1
0.220

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CN1CCN(c2ccc(CN3CCC(O)CC3)c[n+]2C2OCC(O)C2O)CC1

MAK-UNK-acefcb18-28
0.218

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

LYN-UNI-c2dd631d-14
0.216

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C[C@@H](CC(=O)N1CCN(C)CC1)OCC1CCCCC1

JOH-IMS-cc7b4c67-3
0.216

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CN1CCN(c2nc3c(c(=O)[nH]2)CCN(Cc2ccc(Br)o2)CC3)CC1

MAT-POS-ea426761-44
0.216

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C[C@H]1COc2c(cc(Cl)cc2N2CCN(C)CC2)[C@@H]1C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-22
0.212

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CN1CCN(c2ccc(F)cc2C(=O)N2CCC(C3CCNC3)CC2)CC1

LON-WEI-b2874fec-10
0.210

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NS(=O)(=O)c1ccc(N2CCC(NC3CCCCC3)CC2)cc1

WAR-XCH-b6889685-24
0.209

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NS(=O)(=O)c1ccc(N2CCC(NCC3CCCCC3)CC2)cc1

WAR-XCH-b6889685-43
0.209

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CN(C1CCCCC1)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-55
0.207

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

LYN-UNI-7bb260d6-8
0.207

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COc1ccc2oc(-c3ccccc3)cc(=O)c2c1

LYN-UNI-c2dd631d-15
0.205

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CN1CCN(c2ccncc2NC(=O)C2CCOc3ccc(Cl)cc32)CC1

NAU-LAT-b7d8c353-6
0.204

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

VLA-UCB-1dbca3b4-12
0.200

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CCOC(=O)CN1CCN(Cc2cc(=O)oc3ccc(CC)cc23)CC1

MAT-POS-b5746674-114
0.200

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

DAR-DIA-5d6f1b43-22
0.198

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

MAT-POS-b5746674-115
0.198

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

LYN-UNI-7bb260d6-7
0.198

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NS(=O)(=O)c1ccc(N2CCC(c3ccco3)CC2)cc1

WAR-XCH-b72a1bbc-7
0.198

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CC1CCN(c2ccsc2)CC1

MAK-UNK-acefcb18-12
0.197

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CN1CCN(Cc2ccn(-c3cncc4ccccc34)c(=O)c2-c2cccc(Cl)c2)CC1

DAR-DIA-5d6f1b43-7
0.197

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

DAR-DIA-5d6f1b43-21
0.196

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NS(=O)(=O)c1ccc(N2CCC(CSC3CCCCC3)CC2)cc1

WAR-XCH-b72a1bbc-33
0.196

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C[C@H](OCC1CCCCC1)C(=O)N1CCN(C)CC1

JOH-IMS-cc7b4c67-7
0.195

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CC(=O)N(C)c1cccc(N2CCCC2=O)c1

MAK-UNK-7a704a63-11
0.195

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CC(=O)N(C)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-2
0.195

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O=C1Nc2cc(N3CCCC3)ccc2C1=O

LOR-NOR-30067bb9-1
0.195

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CC1=CN=CC1CN(CC(=O)N1CCN(C)CC1)C(O)N1CCN(c2ccccc2N([O])O)CC1

MAT-CRI-9411f3da-1
0.195

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c1nc(N2CCC(Cc3nc(C4CCCCC4)no3)CC2)c2cc[nH]c2n1

COM-UCB-1ef4e90e-9
0.194

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CCN(C)CC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b72a1bbc-49
0.193

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

TER-UNK-b9d4d16f-1
0.193

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

UNK-UNK-2ede4078-69
0.192

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Cc1ccc(NCC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)cc1

WAR-XCH-b72a1bbc-43
0.191

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CN1CCN(S(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CC1

LUO-POS-ed2cfb03-1
0.190

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O=c1cc(CCCCCBr)oc2ccc(O)cc12

LYN-UNI-b265e4fd-7
0.189

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2nnc(C3CCCCC3)o2)c1

CHO-MSK-6e55470f-7
0.189

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COCC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b72a1bbc-23
0.188

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CC(C)NC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-23
0.188

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C[C@H]1C[C@H](C(=O)Nc2ccc(N3CCCC3=O)cn2)CCN1

MAR-TRE-7f7bb9f0-31
0.188

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CN1CCN(C(=O)COCSCC2OC(c3ccsc3)C(O)C2O)CC1

MAK-UNK-acefcb18-14
0.187

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

LYN-UNI-7bb260d6-11
0.187

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Cc1cccc(N2CCN(C(=O)c3cc4c([nH]c3=O)CCC4)CC2)c1

UNK-UNK-2ede4078-42
0.186

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

WAR-XCH-b72a1bbc-14
0.185

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NS(=O)(=O)c1ccc(N2CCC(CNc3cccc(F)c3)CC2)cc1

WAR-XCH-b72a1bbc-47
0.184

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CCc1cc(OC2CCCCC2)c2c(c1)c(CN(C)C)cn2CCN1CCN(C)CC1

DAR-DIA-eace69ff-4
0.183

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O=C(Nc1cncc2ccc(N3CCNCC3)cc12)C1CCOc2ccc(Cl)cc21

MAK-UNK-8be7dca9-4
0.183

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CCc1ccc2oc(=O)cc(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)c2c1

MAT-POS-b5746674-116
0.183

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NS(=O)(=O)c1ccc(N2CCC(CN3CCCC(c4cccs4)C3)CC2)cc1

WAR-XCH-b72a1bbc-32
0.183

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N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(C2)C(=O)N(c2cncc4ccccc24)CC3CC2CCCCC2)CC1

MIC-UNK-c85ea37c-1
0.182

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CN1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

MAT-POS-fb82b63d-3
0.182

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CC(=O)Nc1cccc(N2CCC(O)C2)c1

MAK-UNK-c8c8f7e2-27
0.182

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NS(=O)(=O)c1ccc(N2CCC(c3ccsc3)CC2)cc1

WAR-XCH-b72a1bbc-16
0.182

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Cc1cccc(NCC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)c1

WAR-XCH-b72a1bbc-45
0.182

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CN1CCN(S(=O)(=O)N2CCc3ccc(Cl)cc3C2C(=O)Nc2cncc3ccccc23)CC1

EDJ-MED-487c5e9f-10
0.182

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NS(=O)(=O)c1ccc(N2CCC(CN3CCCC(c4ccsc4)C3)CC2)cc1

WAR-XCH-b72a1bbc-29
0.181

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

LYN-UNI-7bb260d6-1
0.181

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COc1ccc2c(=O)cc(-c3ccccc3)oc2c1

LYN-UNI-7bb260d6-3
0.180

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NS(=O)(=O)c1ccc(N2CCC([C@@H]3CCCO3)CC2)cc1

WAR-XCH-b72a1bbc-18
0.180

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

WAR-XCH-b72a1bbc-20
0.180

View
NS(=O)(=O)c1ccc(N2CCC(CSc3ccsc3)CC2)cc1

WAR-XCH-b72a1bbc-37
0.179

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NS(=O)(=O)c1ccc(N2CCC(COc3ccsc3)CC2)cc1

WAR-XCH-b6889685-19
0.179

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CN1CCC(C(=O)NC2CCCCC2NC(=O)C2CCCCC2)CC1

GIA-UNK-d2defdc3-3
0.179

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

WAR-XCH-b6889685-53
0.179

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

WAR-XCH-b72a1bbc-19
0.178

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COc1c(NC(C)=O)cccc1N1CCCC1=O

MAK-UNK-7a704a63-21
0.178

View
COc1c(NC(C)=O)cccc1N1CCCC1=O

MAK-UNK-c8c8f7e2-37
0.178

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CN1CCC(Oc2ccc3cncc(N4CCC5(CN(S(=O)(=O)CC6(C#N)CC6)Cc6ccc(Cl)cc65)C4=O)c3c2)CC1

LUO-POS-d1147590-1
0.177

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Cn1ccc(=O)cc1C(=O)N1CCN(c2cccc(Cl)c2)CC1

PET-UNK-82544c07-1
0.177

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CN1CCN(C(=O)Cc2c[nH]c3ncc(CNC(=O)NC4CCCCC4)cc23)CC1

NIC-UNI-f08e2453-2
0.177

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CN1C(=S)N(c2cncc3ccccc23)C(=O)C12CN(S(=O)(=O)CC1(C#N)CC1)Cc1ccc(Cl)cc12

MAT-POS-c2d406ed-4
0.177

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C[C@H](OCC1CCCCC1)c1cccc(CN2CCOCC2)c1

JOH-ILL-da934517-2
0.176

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CCN(C)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-54
0.176

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Discussion:

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