Molecule Details

MAR-TRE-423310b6-52 View Submission
N#CCN(c1c[nH]nc1CCl)S(=O)(=O)c1ccc2ccccc2c1
Molecular Properties
SMILES:
N#CCN(c1c[nH]nc1CCl)S(=O)(=O)c1ccc2ccccc2c1
MW: 360.04
Fraction sp3: 0.12
HBA: 4
HBD: 1
Rotatable Bonds: 5
TPSA: 89.85
cLogP: 3.02
Covalent Warhead: ✗
Covalent Fragment: ✗

Filter6_benzyl_halide

N-C-Hal or cyano methyl

cyanamide

Hetero_hetero

Alkyl Halide

Cc1ccc(S(=O)(=O)N(CC(=O)O)c2c[nH]nc2CCl)cc1

MAR-TRE-423310b6-79
0.420

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O=C(O)CN(Cc1ccccc1)c1c[nH]nc1CCl

MAR-TRE-423310b6-70
0.313

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1

MAK-UNK-7c9d1431-3
0.310

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1

DRR-IMP-dff87f5e-2
0.310

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CN(c1c[nH]nc1CCl)C(CC(=O)O)C(=O)O

MAR-TRE-423310b6-20
0.293

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O=S(=O)(O)N(c1c[nH]nc1CCl)C1CCCCC1

MAR-TRE-423310b6-63
0.286

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O=C(Cc1ccccc1)NCCN(O)c1c[nH]nc1CCl

MAR-TRE-423310b6-10
0.283

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ON(Cc1ccccn1)c1c[nH]nc1CCl

MAR-TRE-423310b6-84
0.282

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CN(CC(=O)O)c1c[nH]nc1CCl

MAR-TRE-423310b6-76
0.282

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COC(CN(C)c1c[nH]nc1CCl)OC

MAR-TRE-423310b6-37
0.278

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CCOC(=O)Cc1csc(N(C=O)c2c[nH]nc2CCl)n1

MAR-TRE-423310b6-78
0.278

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CCOC(=O)CN(C)c1c[nH]nc1CCl

MAR-TRE-423310b6-80
0.277

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CN(c1c[nH]nc1CCl)C(C)(C)C(=O)O

MAR-TRE-423310b6-58
0.275

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CCOC(=O)C(C(=O)OCC)N(C=O)c1c[nH]nc1CCl

MAR-TRE-423310b6-75
0.267

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ON(Cc1cccnc1)c1c[nH]nc1CCl

MAR-TRE-423310b6-43
0.264

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CCOC(=O)C(c1csc(N)n1)N(O)c1c[nH]nc1CCl

MAR-TRE-423310b6-44
0.263

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COc1cc(C(O)CN(C)c2c[nH]nc2CCl)ccc1O

MAR-TRE-423310b6-74
0.260

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O=CN(Cn1nnc2ccccc21)c1c[nH]nc1CCl

MAR-TRE-423310b6-6
0.260

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O=S(=O)(Nc1nsc2ccccc12)c1ccc2ccccc2c1

JAR-KUA-672ec752-6
0.255

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O=C(Nc1cccnc1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1

KEI-TRE-d5e2018a-73
0.255

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O=C(O)CNCCN(CC(=O)O)c1c[nH]nc1CCl

MAR-TRE-423310b6-13
0.253

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COC(=O)CN(c1c[nH]nc1CCl)C(SC)SC

MAR-TRE-423310b6-64
0.250

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CC(O)C(NS(=O)(=O)c1ccc2ccccc2c1)C(=O)Nc1cccnc1

MAR-TRE-2fd8122f-56
0.250

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CN(CCCCC(N)C(=O)O)c1c[nH]nc1CCl

MAR-TRE-423310b6-92
0.239

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Cc1ccc(S(=O)(=O)N(CC(=O)O)c2cnc(CCl)[nH]2)cc1

MAR-TRE-87acfbcc-77
0.239

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CCCCN(c1cnc(CCl)[nH]1)S(=O)(=O)c1cccc(N)c1

MAR-TRE-87acfbcc-40
0.235

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O=C(O)C(CS(=O)(=O)O)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-82
0.233

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C#C[C@]1(CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O[C@H](c2ccc3ccccc3c2)[C@@](F)(C#N)[C@@H]1C#N

ASH-IND-65ab4b99-5
0.232

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NS(=O)(=O)c1ccc(CCNc2c[nH]nc2CCl)cc1

MAR-TRE-423310b6-30
0.231

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NCc1ccc(CNc2c[nH]nc2CCl)cc1

MAR-TRE-423310b6-28
0.226

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O=S(=O)(O)CCCNc1c[nH]nc1CCl

MAR-TRE-423310b6-91
0.224

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O=C(Nc1ccc2ccccc2c1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-50d01569-1
0.223

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C#CCN(CC#N)S(=O)(=O)c1ccccc1

MAK-UNK-be3f299e-4
0.222

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NS(=O)(=O)c1cccc(C2(Cc3ccc4ccccc4c3)CCCCC2)c1

WAR-XCH-b0339bbe-5
0.220

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NS(=O)(=O)c1cccc(C2(c3ccc4ccccc4c3)CCCCC2)c1

WAR-XCH-b0339bbe-4
0.219

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OCc1ccccc1Sc1ccccc1CNc1c[nH]nc1CCl

MAR-TRE-423310b6-25
0.219

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O=C(NCS(=O)(=O)c1ccccc1)c1conc1CCl

MAR-TRE-a78003aa-78
0.217

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N#CCCS(=O)(=O)c1ccc(Cl)c(Cl)c1

MAR-TRE-0fda4e82-55
0.212

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CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)CCl)c1

MAT-POS-fa06b69f-5
0.212

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CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)CCl)c1

TAT-ENA-80bfd3e5-36
0.212

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COc1ccc(C2CC(c3ccc4ccccc4c3)=NN2C(=O)CCl)cc1

TAT-ENA-80bfd3e5-17
0.212

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COc1ccc(C2CC(c3ccc4ccccc4c3)=NN2C(=O)CCl)cc1

NIM-UNI-13494739-7
0.212

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O=C(CCl)N1CCN(C(=O)c2ccc3ccccc3c2)CC1

DRR-IMP-db50bf6e-2
0.211

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O=[N+]([O-])c1ccc(-n2nc(-c3ccc4ccccc4c3)cc2-c2ccc(Cl)cc2)c([N+](=O)[O-])c1

DRV-DNY-3e405af9-7
0.211

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c1ccc2cc(Cc3cc(CCc4cn[nH]c4)ccn3)ccc2c1

WAR-XCH-bdd24732-33
0.210

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NCCC(=O)CNc1c[nH]nc1CCl

MAR-TRE-423310b6-69
0.209

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O=[N+]([O-])c1ccc(-n2nc(-c3ccc4ccccc4c3)cc2-c2ccc(F)cc2)c([N+](=O)[O-])c1

DRV-DNY-3e405af9-2
0.209

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O=C(CCl)N1N=C(c2ccc3ccccc3c2)CC1c1ccccc1

TAT-ENA-80bfd3e5-5
0.208

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COC(=O)CC(NC(=O)c1cncnc1)c1ccc2ccccc2c1

MAR-TRE-92684b97-2
0.208

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O=C1CN(c2c[nH]nc2CCl)C(=O)N1

MAR-TRE-423310b6-51
0.207

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CCC(C)C(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-83
0.207

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O=C(O)CC(Nc1c[nH]nc1CCl)c1ccccc1

MAR-TRE-423310b6-62
0.207

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N=C(Nc1c[nH]nc1CCl)SCCCS(=O)(=O)O

MAR-TRE-423310b6-67
0.207

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O=C(O)C(CCl)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-42
0.205

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O=C(O)CCNc1c[nH]nc1CCl

MAR-TRE-423310b6-89
0.205

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ClCc1n[nH]cc1NCc1cccnc1

MAR-TRE-423310b6-46
0.205

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O=C1COc2cccnc2N1c1c[nH]nc1CCl

MAR-TRE-423310b6-38
0.204

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CC(C)N(CC#N)C(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-ba1ac7b9-6
0.203

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COC(=O)C(Nc1c[nH]nc1CCl)C(=O)OC

MAR-TRE-423310b6-26
0.202

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CN(c1cnc(C#N)nc1)c1cccs1

MAK-UNK-ed378e62-36
0.202

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CN(Cc1cc(CN(C)C(=O)CCl)nc(C#N)n1)C(=O)CCl

MAK-UNK-72659d64-16
0.202

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O=C(O)CCCCCNc1c[nH]nc1CCl

MAR-TRE-423310b6-94
0.202

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O=C(O)C(Nc1c[nH]nc1CCl)c1ccccc1F

MAR-TRE-423310b6-68
0.202

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NS(=O)(=O)c1ccc2ccc(C3CN(C(=O)CCl)Cc4ccccc43)cc2c1

NIR-THE-c331be7a-5
0.202

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NS(=O)(=O)c1ccc2ccc(C3CN(C(=O)CCl)Cc4ccccc43)cc2c1

MIH-UNI-e573136b-12
0.202

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NS(=O)(=O)c1ccc2ccc(C3CN(C(=O)CCl)Cc4ccccc43)cc2c1

TAM-UNI-d1c3dd9f-3
0.202

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O=c1ccc(-c2ccc3ccccc3c2)c2n1C[C@H]1C[C@@H]2CN(Cc2ccc(F)cc2)C1

BRU-UNI-418e22dc-1
0.202

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N#CCN(C(=O)CCN(C(=O)C1COc2ccc(Cl)cc21)c1cncc2ccccc12)S(=O)(=O)c1ccccc1

JOH-UNI-21fd6073-2
0.201

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CN(CC#N)S(=O)(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

EDJ-MED-487c5e9f-2
0.200

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N#CC1(c2ccc(S(=O)(=O)NCCOc3c[nH]nc3C(F)(F)F)cc2)CC1

VIJ-CYC-1a381570-9
0.200

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ClCc1n[nH]cc1NCc1nc2ccccc2[nH]1

MAR-TRE-423310b6-61
0.200

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COc1ccc(S(=O)(=O)NCC#N)cc1

MAR-TRE-0fda4e82-41
0.200

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O=C(O)CCCCCCNc1c[nH]nc1CCl

MAR-TRE-423310b6-60
0.200

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CC(C)C(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-54
0.200

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O=[N+]([O-])c1ccc(-n2nc(-c3ccc4ccccc4c3)cc2-c2ccc(Br)cc2)c([N+](=O)[O-])c1

DRV-DNY-3e405af9-8
0.198

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N#CNN(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

PET-UNK-a692de38-1
0.198

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O=C(O)CCCCCCCNc1c[nH]nc1CCl

MAR-TRE-423310b6-32
0.198

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COC(=O)C(CO)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-57
0.198

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CC(O)C(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-49
0.198

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CN(CC#N)S(=O)(=O)N1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1

ALP-POS-ecbed2ba-17
0.197

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COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccc(C)cc2)cc1Cl

KEI-TRE-d5e2018a-50
0.196

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N#Cc1nccc(-c2cccc(CN3CCN(C(=O)CCl)CC3)c2)n1

MAK-UNK-849bee6c-6
0.196

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COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccc(C)cc2)cc1

MAR-TRE-74c6519b-56
0.196

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COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccc(C)cc2)cc1

KEI-TRE-d5e2018a-88
0.196

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N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccc2ccccc2c1

MAR-TRE-e86a56b5-77
0.196

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N#CCSc1nc(S(=O)(=O)c2ccccc2)c(Cl)s1

MAR-TRE-1c920f6f-2
0.196

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O=C(O)CC(O)CNc1c[nH]nc1CCl

MAR-TRE-423310b6-71
0.195

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COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2cc(Cl)ccc2OC)cc1OC

KEI-TRE-d5e2018a-39
0.195

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COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccc(F)cc2)cc1

MAR-TRE-d0525fbf-92
0.194

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COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccc(F)cc2)cc1

KEI-TRE-d5e2018a-95
0.194

View
N#CCCNC(=O)CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

CHO-MSK-5891c1ff-11
0.194

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ClCc1n[nH]cc1NCc1ccco1

MAR-TRE-423310b6-65
0.193

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O=C(O)CCC(=O)CNc1c[nH]nc1CCl

MAR-TRE-423310b6-40
0.193

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COC(CNc1c[nH]nc1CCl)OC

MAR-TRE-423310b6-55
0.193

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CN(C)S(=O)(=O)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

MAT-POS-90fd5f68-36
0.193

View
CN(C)S(=O)(=O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-90fd5f68-18
0.193

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O=S(=O)(N[C@H]1CO[C@@H]2[C@@H](n3nnnc3Oc3cccc(N4CCOCC4)c3)CO[C@H]12)c1ccc2ccccc2c1

BRU-UNI-248b30bc-9
0.193

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O=C(O)[C@H](Cc1ccc(O)cc1)/N=C/c1ccc2ccccc2c1

MAR-TRE-e86a56b5-25
0.192

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N#CC(Cc1cccc(O)c1)C(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-84
0.192

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COc1ccnc(NC(=O)Cc2ccc3ccccc3c2)c1

ALV-UNI-7ff1a6f9-47
0.192

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Thu, 30 Jul 2020 12:48:18 +0000