Molecule Details

GIA-UNK-995df016-11 View Submission
O=C(SCF)C1CCN(C(=O)c2ccco2)CC1
Molecular Properties
SMILES:
O=C(SCF)C1CCN(C(=O)c2ccco2)CC1
MW: 271.313
Fraction sp3: 0.5
HBA: 4
HBD: 0
Rotatable Bonds: 3
TPSA: 50.52
cLogP: 2.3186
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
0.567

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

GIA-UNK-995df016-17
0.548

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O=C(SCF)C1CCN(C(=O)c2cccs2)CC1

GIA-UNK-995df016-12
0.540

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

GIA-UNK-995df016-16
0.532

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

GIA-UNK-995df016-14
0.531

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

GIA-UNK-995df016-15
0.523

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

GIA-UNK-995df016-3
0.500

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

GIA-UNK-995df016-6
0.500

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

GIA-UNK-995df016-4
0.483

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

GIA-UNK-995df016-1
0.483

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

GIA-UNK-995df016-13
0.467

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

GIA-UNK-995df016-7
0.466

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

GIA-UNK-995df016-2
0.459

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

GIA-UNK-995df016-9
0.459

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

GIA-UNK-995df016-8
0.458

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

GIA-UNK-995df016-5
0.452

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O=C(CCl)N1CCN(C(=O)c2ccco2)CC1

MAR-TRE-6a44bbf2-61
0.443

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O=C(CCl)N1CCN(C(=O)c2ccco2)CC1

AAR-POS-d2a4d1df-29
0.443

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N#CC1CN(C(=O)c2ccco2)CCN1C(=O)CCl

MAK-UNK-987948f6-9
0.351

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N#CCC1CN(C(=O)c2ccco2)CCN1C(=O)CCl

MAK-UNK-987948f6-8
0.329

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O=C(CCl)N1CC2CC1CN2C(=O)c1ccco1

MAK-UNK-3f402c2b-7
0.324

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Cn1cc(NC(=O)N2CCN(C(=O)c3ccco3)CC2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-45
0.310

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Cn1cc(NC(=O)N2CCN(C(=O)c3ccco3)CC2)c2ccccc2c1=O

LON-WEI-4d77710c-45
0.310

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Cn1cc(NC(=O)N2CCN(C(=O)c3ccco3)CC2)c2ccccc2c1=O

MAT-POS-b5746674-36
0.310

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CSCCC(NS(=O)(=O)/C=C/c1ccccc1)C(=O)N1CCN(C(=O)c2ccco2)CC1

TAT-ENA-80bfd3e5-41
0.301

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CCCCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)[nH]c(=O)n2C

MAR-LAB-ff9967db-11
0.289

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

GIA-UNK-5ec6c2b8-1
0.284

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Cc1ccc(Cn2c(=O)c(=O)n(CC(=O)N3CCN(C(=O)c4ccco4)CC3)c3cccnc32)cc1

MAR-TRE-4b834d9a-51
0.283

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

AAR-POS-fca48359-5
0.280

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

AAR-POS-fca48359-4
0.273

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CC(=O)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-2
0.273

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

CLI-UNI-032f7715-3
0.271

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O=C(Cc1cc(Cl)cc(N2CCN(C(=O)c3ccco3)CC2)c1)Nc1cncc2ccccc12

LON-WEI-9739a092-6
0.269

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

DRA-CSI-47e38074-14
0.269

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

GIA-UNK-5ec6c2b8-5
0.268

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O=C(c1cnccn1)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-11
0.263

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

MAR-TRE-fd17a9b8-6
0.261

View
CN1CCN(C(=O)COc2ccc(C3CN(C(=O)c4ccco4)CCN3C(=O)CCl)cc2)CC1

RAF-UNK-9885c2f5-1
0.260

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O=C(Nc1cccnc1)c1cc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)c(Cl)cc1Cl

MAR-TRE-2fd8122f-86
0.260

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

DRA-CSI-47e38074-10
0.256

View
CN(C)C(=O)C1CCN(C(=O)c2cccc(Cc3ccc4c(n3)COC[C@@H]4N)c2)CC1

LUI-IND-a1be81af-3
0.255

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O=C(NCc1cccc(CNC(=O)c2ccco2)c1)c1ccco1

MAR-TRE-fd17a9b8-37
0.254

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

DRA-CSI-47e38074-13
0.250

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

LON-WEI-120e5cf5-5
0.250

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

BEN-DND-76ad4ac9-4
0.247

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C=CC(=O)N1CCC(Cc2cccc(C)c2)CC1

MAK-UNK-10dfa458-10
0.247

View
COC(=O)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-3
0.247

View
CC(C)(C)C(=O)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-12
0.247

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

GIA-UNK-5ec6c2b8-3
0.243

View
C=CC(=O)N1CCN(Cc2cccc(F)c2)CC1

AHN-SAT-02ef6d10-10
0.237

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

DRA-CSI-47e38074-6
0.235

View
O=C(c1ccccc1)N1CCN(C(=O)C2CCOCC2)CC1

GIA-UNK-eaadd1d4-1
0.234

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

AAR-POS-0daf6b7e-32
0.233

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N=C(N)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-5
0.232

View
O=C(Nc1ccccc1)C1CCN(C(=O)C2CO2)CC1

JAG-SYN-9c2cd0bd-7
0.231

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CC(=O)Nc1ccc(-n2cnc(C(=O)N3CCC(C(N)=O)CC3)c2)nc1

MAR-TRE-67513f76-53
0.231

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O=C(OCc1ccccc1)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-4
0.231

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CC(=O)N1CCC(S(=O)(=O)c2ccccc2Cl)CC1

JON-UIO-066ce08b-5
0.230

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O=C(CCl)N1CCN(Cc2ccco2)CC1

MAK-UNK-7c9d1431-28
0.230

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O=C(CSc1ccccn1)N(c1ccco1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-5
0.228

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Cc1cccc(CC2CCN(C(=O)CCl)CC2)c1

MAK-UNK-af83ef51-6
0.228

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

MAR-TRE-6a44bbf2-15
0.228

View
O=C(CCl)N1CCC(S(=O)(=O)c2cccc(F)c2)CC1

BEN-DND-76ad4ac9-7
0.228

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

AAR-POS-0daf6b7e-6
0.228

View
O=C(Nc1ccccc1)C1CCN(C(=O)C(Cl)Cc2cccnc2)CC1

BEN-DND-031a96cc-1
0.226

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O=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCOCC1

GIA-UNK-eaadd1d4-3
0.225

View
O=C(CCl)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)CC1

SAD-SAT-9a6c5cf3-10
0.225

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

VIK-SYN-bf9c9ac8-3
0.224

View
CCNC(=N)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-16
0.224

View
O=C(Nc1ccccc1C1COC1)C1CCN(C(=O)CCl)CC1

MAK-UNK-3d7e3904-3
0.224

View
O=C(CCl)N1CC[C@H](C(=O)N2CCCCC2)[C@@H](CCc2ccccc2)C1

PAU-WEI-c6d65c11-1
0.222

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O=C(CCc1ccccc1)NC1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-9
0.222

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

YOI-UNK-12211982-6
0.221

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

YOI-UNK-a533afbc-6
0.221

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

MAR-TRE-6a44bbf2-86
0.221

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

LON-WEI-120e5cf5-15
0.221

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

BEN-DND-76ad4ac9-6
0.221

View
O=C(CCl)N1CCN(Cc2cccc(F)c2)CC1

DRR-IMP-38dce17f-2
0.221

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O=C(C1CCN(c2ccncc2)CC1)N1CCOCC1

GIA-UNK-30c7cb75-2
0.221

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

JAG-SYN-9c2cd0bd-3
0.221

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NC(=O)C1CCN(C(=O)CCCN2C(=O)c3ccccc3C2=O)CC1

MAR-TRE-fd17a9b8-65
0.220

View
CSc1cccc(/C(F)=C(/C)C2CCN(C(C)=O)CC2)c1

JON-UNI-bb9dc649-15
0.220

View
O=C1NC(=O)C(CCC(Cl)C(=O)N2CCN(Cc3cccc(F)c3)CC2)N1

VIT-UNK-cff011c0-1
0.219

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O=C(Nc1ccccc1C(F)(F)F)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-7
0.218

View
C=CC(=O)N1CCC(C(=O)N2CCN(C(=O)Cc3ccccc3C)CC2)CC1

SAD-SAT-b55127ae-7
0.218

View
O=C(Nc1ccccc1OCC1CN(Cc2ccccc2)CCO1)C1CCN(C(=O)CCl)CC1

MAK-UNK-a7992eb3-2
0.217

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O=C(CCl)N1CCN(Cc2cccc(F)c2)C(=O)C1

BEN-DND-76ad4ac9-3
0.217

View
CSc1cccc(/C(F)=C/C2CCN(C(C)=O)CC2)c1SC

JON-UNI-bb9dc649-2
0.217

View
CC(=O)C1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-15
0.216

View
CCc1nccc(CN2CCC(C(=O)N3CCOCC3)CC2)n1

MAR-TRE-dab8f6ea-45
0.216

View
O=C(Nc1ccccc1)C1CCN(C(=O)CB(O)O)CC1

JAG-SYN-9c2cd0bd-8
0.215

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

MAR-TRE-fd17a9b8-3
0.215

View
CC(NC(=O)C1CCN(C(=O)CCl)CC1n1os1)(C(=O)O)c1ccccc1

YOI-UNK-a533afbc-4
0.215

View
CC(NC(=O)C1CCN(C(=O)CCl)CC1n1os1)(C(=O)O)c1ccccc1

YOI-UNK-12211982-4
0.215

View
O=C(C1CCN(c2ncnc3c2sc2ncccc23)CC1)N1CCC(Cc2ccccc2)CC1

MAT-POS-b5746674-16
0.215

View
CC(=O)SCc1ccc(C2CCN(C(=O)CCl)CO2)cc1

NIM-UNI-43fe0159-12
0.214

View
COc1ccccc1CCNC(=O)C(N)c1ccco1

MAR-LAB-ca4662a6-6
0.214

View
CC(C)NC(=O)C1CCN(C(=O)CF)CC1

VIK-SYN-9a3d118a-3
0.214

View
CSc1cccc(C(=O)N2CCN(C(=O)C/C=C/F)CC2)c1SC

JON-UNI-bb9dc649-7
0.214

View
O=C(CCl)N1CCC(C(c2ccccc2)c2ccccc2)CC1

MAK-UNK-6ca90168-11
0.213

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Discussion:

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