Molecule Details

GIA-UNK-995df016-12 View Submission
O=C(SCF)C1CCN(C(=O)c2cccs2)CC1
Molecular Properties
SMILES:
O=C(SCF)C1CCN(C(=O)c2cccs2)CC1
MW: 287.381
Fraction sp3: 0.5
HBA: 4
HBD: 0
Rotatable Bonds: 3
TPSA: 37.38
cLogP: 2.7871
Covalent Warhead: ✗
Covalent Fragment: ✔️

alpha_halo_heteroatom

thioester

thioester

Thiocarboxylic acids and their derivatives

Filter29_thioester

thioester

reactive_carbonyls

O=C(CCl)N1CCN(Cc2ccc(Cl)s2)CC1

AAR-POS-0daf6b7e-2

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O=C(SCF)C1CCN(C(=O)c2ccccc2)CC1

GIA-UNK-995df016-10
0.557

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O=C(SCF)C1CCN(C(=O)c2ccc(F)cc2)CC1

GIA-UNK-995df016-16
0.548

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O=C(SCF)C1CCN(C(=O)c2ccc[nH]2)CC1

GIA-UNK-995df016-17
0.540

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O=C(SCF)C1CCN(C(=O)c2ccco2)CC1

GIA-UNK-995df016-11
0.540

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O=C(SCF)C1CCN(C(=O)c2ccccc2F)CC1

GIA-UNK-995df016-14
0.523

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O=C(SCF)C1CCN(C(=O)c2cccc(F)c2)CC1

GIA-UNK-995df016-15
0.515

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CC(=O)N1CCC(C(=O)SCF)CC1

GIA-UNK-995df016-6
0.491

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CCC(=O)N1CCC(C(=O)SCF)CC1

GIA-UNK-995df016-7
0.483

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O=C(SCF)C1CCN(C(=O)C2CC2)CC1

GIA-UNK-995df016-3
0.466

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O=C(CCl)N1CCN(C(=O)c2cccs2)CC1

AAR-POS-0daf6b7e-16
0.452

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O=C(SCF)C1CCN(C(=O)C2CCC2)CC1

GIA-UNK-995df016-4
0.450

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CC(C)C(=O)N1CCC(C(=O)SCF)CC1

GIA-UNK-995df016-1
0.450

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CC(C)(C)C(=O)N1CCC(C(=O)SCF)CC1

GIA-UNK-995df016-8
0.450

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C=CC(=O)N1CCN(C(=O)c2cccs2)CC1

MAK-UNK-6ca90168-21
0.435

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O=C(SCF)C1CCN(C(=O)C2CCCC2)CC1

GIA-UNK-995df016-13
0.435

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CCC(C)C(=O)N1CCC(C(=O)SCF)CC1

GIA-UNK-995df016-9
0.429

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CCC(CC)C(=O)N1CCC(C(=O)SCF)CC1

GIA-UNK-995df016-2
0.429

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O=C(SCF)C1CCN(C(=O)C2CCCCC2)CC1

GIA-UNK-995df016-5
0.422

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N#Cc1cnn(C(=O)c2cccs2)c1C1CC1

LON-WEI-4d77710c-70
0.316

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N#Cc1cnn(C(=O)c2cccs2)c1C1CC1

LON-WEI-5e7d1b3e-70
0.316

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O=C(CCl)N1CC2CC1CN2C(=O)c1cccs1

MAK-UNK-3f402c2b-25
0.315

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O=C(CCl)C1CCN(S(=O)(=O)c2cccs2)CC1

BEN-DND-76ad4ac9-1
0.288

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Nc1cccn([C@@H](CC2CC2)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)C(=O)N2CCN(C(=O)c3cccs3)CC2)c1=O

DAV-SYG-f22c749d-10
0.283

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O=C(CCl)N1CCC(S(=O)(=O)c2cccs2)CC1

MAK-UNK-987948f6-15
0.280

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O=C(S)C1CCN(C(=O)c2ccccc2)CC1

GIA-UNK-5ec6c2b8-1
0.279

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NC(=O)C1CCN(C(=O)c2ccccc2O)CC1

CLI-UNI-032f7715-3
0.268

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O=C(CCl)N1CCC(C(=O)N2CCCN(S(=O)(=O)c3cccs3)CC2)CC1

SAD-SAT-f2e2579e-8
0.264

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CN(C(=O)C1CCN(C(=O)CCl)CC1)c1ccccc1

LON-WEI-120e5cf5-5
0.263

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O=C(N[C@@H](CC1CC1)C(=O)N[C@@H](Cc1cccnc1)C(=O)C(=O)N1CCN(C(=O)c2cccs2)CC1)c1cc2ccccc2[nH]1

DAV-SYG-f22c749d-2
0.262

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O=C(N[C@@H](CC1CC1)C(=O)N[C@@H](Cc1ccncc1)C(=O)C(=O)N1CCN(C(=O)c2cccs2)CC1)c1cc2ccccc2[nH]1

DAV-SYG-f22c749d-1
0.261

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O=C(N[C@@H](CC1CC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)N1CCN(C(=O)c2cccs2)CC1)c1cc2ccccc2[nH]1

DAV-SYG-f22c749d-6
0.256

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C=CC(=O)NC1CCN(Cc2cccs2)CC1

SAD-SAT-1f400d17-8
0.253

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COC(=O)c1c(C)nn(C(=O)c2cccs2)c1-c1snnc1C

LON-WEI-5e7d1b3e-66
0.253

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COC(=O)c1c(C)nn(C(=O)c2cccs2)c1-c1snnc1C

LON-WEI-4d77710c-66
0.253

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NC(=O)C1CCN(C(=O)c2csc(NCc3ccccc3Cl)n2)CC1

MAR-TRE-fd17a9b8-3
0.253

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O=C(c1ccc(C(F)(F)F)cc1)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-14
0.250

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CC(=O)C1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-15
0.247

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NC(=O)C1CCN(C(=O)c2csc(NCc3ccccc3)n2)CC1

MAR-TRE-fd17a9b8-6
0.244

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O=C(c1cccc(F)c1)C1CCN(C(=O)CCl)CC1

BEN-DND-76ad4ac9-4
0.244

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O=C(CCl)N1CCN(S(=O)(=O)c2cccs2)CC1

MAR-TRE-6a44bbf2-52
0.240

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O=C(CCl)N1CCN(S(=O)(=O)c2cccs2)CC1

AAR-POS-d2a4d1df-22
0.240

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O=C(CCl)N1CCN(S(=O)(=O)c2cccs2)CC1

LON-WEI-8f408cad-3
0.240

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O=C(N[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1)C1CCN(C(=O)CCl)CC1

MAK-UNK-69bf97dd-10
0.240

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CC(=O)N1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-16
0.239

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CC(=O)N1CCN(Cc2cccs2)CC1

MAK-UNK-6435e6c2-2
0.239

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O=C1CC(=O)CC([C@@H](NC(=O)c2cccs2)c2ccc(F)cc2)C1

DEM-REL-172c3d60-2
0.238

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O=C(Cc1cccs1)N1CCN(S(=O)(=O)F)CC1

SAD-SAT-2fd372d1-1
0.237

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CC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1

MAK-UNK-6435e6c2-1
0.236

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O=C1C=CC[C@@H]([C@@H](NC(=O)c2cccs2)c2ccc(F)cc2)N1

DEM-REL-172c3d60-5
0.236

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O=C1C=CC[C@H]([C@@H](NC(=O)c2cccs2)c2ccc(F)cc2)N1

DEM-REL-172c3d60-3
0.236

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O=C1CCC(c2nnc(N3CCCC3)n2CCNC(=O)c2cccs2)N1

KUS-THE-322b9b63-2
0.235

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O=C(CCl)C1CCN(S(=O)(=O)c2cccc(F)c2)CC1

BEN-DND-76ad4ac9-6
0.234

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O=C(CCl)N1CCN(C(=O)c2ccc(Br)s2)CC1

JOH-UNI-27ac80fd-25
0.233

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CC(=O)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-2
0.232

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O=C(CCl)N1CCCN(S(=O)(=O)c2cccs2)CC1

BEN-DND-03406596-5
0.232

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O=C(CCl)N1CCCN(S(=O)(=O)c2cccs2)CC1

BEN-DND-76ad4ac9-13
0.232

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O=C1C=C[C@H]([C@@H](NC(=O)c2cccs2)c2ccc(F)cc2)CN1

DEM-REL-172c3d60-4
0.230

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O=C(S)C1CCN(C(=O)Cc2ccccc2)CC1

GIA-UNK-5ec6c2b8-5
0.230

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NC(=O)C1CCN(C(=O)Nc2ccccc2)CC1

AAR-POS-0daf6b7e-32
0.230

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O=C(c1cnccn1)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-11
0.229

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COc1ccc(C(=O)N2CCC(C(=O)N3CCC(Cc4ccccc4)CC3)CC2)cc1

AAR-POS-fca48359-4
0.228

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C=CC(=O)N1CCOC(c2cccs2)C1

SAD-SAT-f0a2747f-10
0.228

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CC(=O)N1CCC(C(=O)N2CCC(Cc3ccccc3)CC2)CC1

AAR-POS-fca48359-5
0.228

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O=C(CCl)N1CCN(Cc2cccs2)CC1

LON-WEI-8f408cad-5
0.227

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O=C(CCl)N1CCN(Cc2cccs2)CC1

AAR-POS-0daf6b7e-17
0.227

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C=CC(=O)N1CCN(Cc2cccs2)CC1

MAK-UNK-10dfa458-2
0.227

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Nc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccs2)cn1

MAR-TRE-4b834d9a-65
0.226

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O=C(Oc1ccc(Cl)cc1)c1cccs1

MAR-LAB-ca4662a6-1
0.225

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O=C(Nc1ccccc1O)C1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-15
0.225

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O=C(Nc1ccccc1O)C1CCN(C(=O)CCl)CC1

AAR-POS-0daf6b7e-6
0.225

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CCC(=O)N1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-35
0.224

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C=CC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1

BEN-DND-03ad4429-7
0.224

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C=CC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1

MAK-UNK-10dfa458-4
0.224

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N#CC(=O)N1CCN(Cc2cccs2)CC1

MAK-UNK-10dfa458-21
0.224

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O=C(C1CCN(c2ccncc2)CC1)N1CCCCC1

GIA-UNK-30c7cb75-1
0.224

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O=C(CO)N1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-34
0.224

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O=C(NC(NCCc1ccccc1)c1ccccc1)c1cccs1

MAK-UNK-194150d3-7
0.224

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Cc1cc(C)c(C#N)c(SCC(=O)c2cccs2)n1

MAR-TRE-1c920f6f-53
0.224

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O=C(Nc1nnc(-c2ccc(Br)s2)s1)C1CCN(C(=O)c2ccccc2)CC1

DRA-CSI-3ab97369-13
0.223

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O=C(Nc1nnc(-c2ccc(Br)s2)s1)C1CCN(C(=O)c2ccccc2)CC1

DRA-CSI-13f611db-1
0.223

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O=C(c1cc[nH]c1)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-10
0.222

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C#CC(=O)N1CCC(C(=O)Nc2ccccc2)CC1

JAG-SYN-9c2cd0bd-4
0.221

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O=C(CO)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-33
0.221

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CCC(=O)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-19
0.221

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O=C(CCl)N1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-32
0.221

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N#CC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1

MAK-UNK-10dfa458-26
0.221

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CNC(=O)C1CCN(C(=O)CF)CC1

VIK-SYN-bf9c9ac8-3
0.221

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CC(=O)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-14
0.219

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CC(=O)C1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-17
0.219

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NC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-23
0.219

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C=CC(=O)N1CCN(C(=O)c2ccc(Br)s2)CC1

JOH-UNI-27ac80fd-26
0.219

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CCN(C(=O)C1CCN(C(=O)CCl)CC1)C(CF)c1ccccc1

YOI-UNK-a533afbc-6
0.218

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CCN(C(=O)C1CCN(C(=O)CCl)CC1)C(CF)c1ccccc1

YOI-UNK-12211982-6
0.218

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O=C(CCl)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-13
0.218

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C#CC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-22
0.218

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O=C(Nc1ccccc1)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-15
0.218

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O=C(Nc1ccccc1)C1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-86
0.218

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O=C(C1CCN(c2ccncc2)CC1)N1CCS(=O)(=O)CC1

GIA-UNK-30c7cb75-3
0.218

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COc1ccc(C2CN=C(c3cccs3)N2C(=O)CCl)cc1OC

JOH-MR_-42fa5481-14
0.217

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COc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1

DRA-CSI-47e38074-13
0.217

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Discussion:

Contributor: Gianfranco Lopopolo - Sat, 21 Mar 2020 19:34:02 +0000