Molecule Details

KEI-TRE-fa9ada3e-8 View Submission
CC(=O)c1ccc(C)cc1NC(C(N)=O)c1c(Cl)cccc1Cl
Molecular Properties
SMILES:
CC(=O)c1ccc(C)cc1NC(C(N)=O)c1c(Cl)cccc1Cl
MW: 350.06
Fraction sp3: 0.18
HBA: 3
HBD: 2
Rotatable Bonds: 5
TPSA: 72.19
cLogP: 4.14
Covalent Warhead: ✗
Covalent Fragment: ✗

Ketone

anthranil_one_A(38)

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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O=C(NC(C(=O)O)c1c(Cl)cccc1Cl)c1cncnc1

MAR-TRE-799db12b-95
0.293

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N#CC(NC(=O)c1cncnc1)c1c(Cl)cccc1Cl

MAR-TRE-799db12b-91
0.253

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Cc1cccc(NC(=O)C(C#N)C(=O)C2CCCC2)c1

JOH-UNI-c7afdb96-6
0.226

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CPc1c(Cl)cccc1C(=O)Oc1cncc(Cl)c1

JON-UIO-e1edb2d8-9
0.226

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Cc1cccc(C(=O)NCCCNC(=O)c2cccc(C)c2)c1

AAR-UNI-c25c2f1e-89
0.225

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Cc1cccc(NC(=O)C(C#N)C(=O)C2CC2)c1

JOH-UNI-c7afdb96-8
0.222

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Cc1c(Cl)cccc1NC(=O)CNC(=O)c1cncnc1

MAR-TRE-a9136c7b-28
0.221

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CC(=O)NC(c1cccc(Cl)c1)c1nnc(C)s1

WIL-LEE-1f71e281-3
0.217

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Cc1cccc(NC(=O)C(C#N)C(=O)C2CCC2)c1

JOH-UNI-c7afdb96-7
0.217

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Cc1cncc(NC(=O)Cc2cccc(Cl)c2)c1

EDG-MED-0da5ad92-12
0.217

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O=C(Nc1ccccc1)c1cccc(Cl)c1

CHR-SOS-7098f804-8
0.216

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Cc1ccc(C)c(NC(=O)[C@H]2CNC(=O)C2)c1

JAG-UCB-ef2c0e8e-9
0.215

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COc1ccc(OC(=O)c2ccccc2)c(C(C)=O)c1

LYN-UNI-7bb260d6-12
0.215

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O=C(Nc1ccccc1Cl)c1cc(Cl)ccc1O

CHR-SOS-7098f804-4
0.215

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Cc1ccc(S(=O)(=O)NC(=O)c2cncnc2)c(C(=O)O)c1

MAR-TRE-92684b97-48
0.214

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Cc1ccc(CCNS(C)(=O)=O)c(NC(=O)Nc2cccnc2)c1

WAR-XCH-6eb0722e-5
0.211

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CC(=O)NC(CNS(C)(=O)=O)c1cccc(Cl)c1

WIL-LEE-1f71e281-7
0.210

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Cc1cccc([C@H](C)C(=O)Nc2ccn[nH]2)c1

JAG-UCB-cedd89ab-5
0.210

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Cc1cc(N)ncc1NC(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-17
0.209

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NC(=O)c1ccncc1NC(=O)Cc1cccc(Cl)c1

JOH-UNI-abfda500-5
0.209

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NC(=O)c1ccncc1NC(=O)Cc1cccc(Cl)c1

ANN-UNI-98d2bf15-3
0.209

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Cc1c(N)cncc1NC(=O)Cc1cccc(Cl)c1

TRY-UNI-714a760b-3
0.209

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Cc1ccc(C(Cc2cccc(Cl)c2)C(=O)Nn2nnc3ccccc32)cc1

ALP-POS-8ed8d9ec-15
0.208

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Cc1cccc(NC2C=CS(=O)(=O)C2)c1

MAK-UNK-752736de-6
0.208

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Cc1cccc(NC2CS(=O)(=O)C=N2)c1

MAK-UNK-942dcb71-12
0.208

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Cc1nnn(NC(=O)Cc2cccc(Cl)c2)c1C

JAN-GHE-5a013bed-1
0.207

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Cc1ccc(NC(=O)c2conc2CCl)c(C(=O)O)c1

MAR-TRE-a78003aa-42
0.207

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CCOC(=O)C(C#N)C(=O)c1ccc(NC(=O)c2cccc(OC)c2)cc1

MAR-TRE-1c920f6f-90
0.207

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Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cnc4ccccc4n3)cc2)c(C)c1

MAR-LAB-ff9967db-7
0.206

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CS(=O)(=O)NCCc1cccc(C(=N)N)c1

MAK-UNK-27459e11-15
0.205

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

JON-UIO-066ce08b-5
0.205

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Cc1cccc(NC(=O)C(C#N)C(=O)CC(C)C)c1

JOH-UNI-c7afdb96-13
0.205

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Cc1ccc(NC(=O)Cc2cccc(Cl)c2)cn1

EDG-MED-0da5ad92-13
0.205

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O=c1[nH]c2ccc(NC(=S)Nc3ccccc3Cl)cc2[nH]1

RED-RED-10c9212c-25
0.205

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Cc1ccncc1NC(=O)Cc1cccc(C(N)=O)c1

ANN-UNI-98d2bf15-2
0.205

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CCC(C(=O)Nc1cnncc1C)c1cccc(Cl)c1

JAN-GHE-83b26c96-1
0.205

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Cc1ccncc1NC(=O)C(CO)c1cccc(Cl)c1

EDG-MED-0da5ad92-5
0.205

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Cc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-29385cc1-3
0.204

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Cc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-c20a539d-6
0.204

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Cc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

RUB-POS-1325a9ea-4
0.204

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(C(C)C(N)=O)c1

WIL-MOD-03b86a88-3
0.204

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Cc1ccc(Cl)c(OC(C)C(=O)Nc2cnc3ccccc3c2)c1

UNK-UNK-2ede4078-37
0.204

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Cc1ccc(CCCNS(C)(=O)=O)c(NC(=O)Nc2cccnc2)c1

WAR-XCH-6eb0722e-6
0.204

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Cc1cccc(NC(=O)Nc2cccnc2)c1

WAR-XCH-eb7b662f-6
0.203

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Cc1cc(C(NC(=O)c2cncnc2)C(=O)O)ccc1Cl

MAR-TRE-92684b97-80
0.202

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Cc1nnn(C)c1NC(=O)Cc1cccc(Cl)c1

EDJ-MED-49816e9b-5
0.202

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Cc1cccc(NC2CCN(C(=O)CCl)CC2)c1

NIR-THE-0d6461ce-1
0.202

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CC(=O)c1cc(Cl)cc(NC(=O)Cc2cnccc2C)c1

NAU-LAT-3f5f3993-6
0.202

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Cc1cccc(Nc2ccc(C(=O)CCl)cc2NS(C)(=O)=O)c1

NAU-LAT-f723e322-3
0.202

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COC(=O)c1cc(NC(=O)NC(CO)c2cccc(F)c2)ccc1Cl

WIL-UNI-1faa9b10-31
0.202

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Cc1nnc(N(C(=O)Nc2cncnc2)c2cccc(Cl)c2)s1

SEA-TRI-f62e8c25-1
0.202

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Cc1cccc(OCC(=O)Nc2ncc(Cc3ccccc3Cl)s2)c1

MAT-POS-b5746674-75
0.202

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Cc1ccc(NS(=O)(=O)NCCc2ccccc2)c([N+](=O)[O-])c1

MAK-UNK-194150d3-1
0.200

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N=C(CN)c1c(Cl)cccc1C(=O)Oc1cncc(Cl)c1

JON-UIO-e1edb2d8-5
0.200

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O=C(Cc1cccc(Cl)c1)Nc1cncnc1

JAN-GHE-5a013bed-9
0.200

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(C(N)=O)c1

RAL-THA-6b94ceba-6
0.200

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CC(=O)c1cc(C#N)c(SCC(=O)Nc2ccc(C(N)=O)cc2)nc1C

MAR-TRE-0fda4e82-31
0.200

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O=C(NS(=O)(=O)c1cccc(NC(=O)c2ccccc2Cl)c1)c1cncnc1

MAR-TRE-9d18ae8c-82
0.200

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CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1

AAR-UNI-c25c2f1e-8
0.200

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Cc1cccc(C(CNS(C)(=O)=O)N2CCN(C(=O)CCl)CC2)c1

SEL-UNI-cd366922-9
0.198

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COC(=O)C(C(=O)Nc1cnccc1C)c1cccc(Cl)c1

MAT-POS-1e5f28a7-1
0.198

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Cc1nnc(NC(=O)Cc2cccc(Cl)c2F)s1

JAG-UCB-a3ef7265-10
0.198

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Cc1ccc(NC(=O)c2conc2CCl)c(O)c1

MAR-TRE-a78003aa-95
0.198

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Cc1ncncc1NC(=O)Cc1cccc(Cl)c1

ABI-SAT-4d06482b-2
0.198

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Cc1ccnc(N)c1NC(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-18
0.198

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Cc1c(Cl)cccc1NC(=O)COc1ccc(C#N)cc1

MAR-TRE-1c920f6f-91
0.198

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O=C(NC(C(=O)O)c1ccccc1Cl)c1cncnc1

MAR-TRE-8190bb11-91
0.198

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Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)nc(C)n2)c(Cl)c1

MAR-TRE-f5c2d31c-22
0.196

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Cc1cccc(C(CNS(C)(=O)=O)N2CC3CC2CN3C(=O)CCl)c1

MAK-UNK-3e0761f8-4
0.196

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Cc1cccc(COC(=O)c2cccc3c2NC(=O)C3=O)c1

LOR-NOR-30067bb9-2
0.196

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1C(=O)O

JOH-UNI-abfda500-4
0.195

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CC(C(=O)Nc1cnccc1Cl)c1cccc(Cl)c1

SAM-UNK-2684b532-7
0.195

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NC(=O)c1cccc(NC(=O)NCC(O)c2c(F)cccc2F)c1

WIL-UNI-1faa9b10-46
0.195

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Cc1c(N)cncc1NC(=O)Nc1cccc(Cl)c1

TRY-UNI-714a760b-9
0.195

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CC(=O)c1cc(Cl)ccc1NC(=O)c1conc1CCl

MAR-TRE-a78003aa-93
0.195

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Cc1cc(O)ncc1CC(=O)Nc1cccc(Cl)c1

MIC-UNK-66895286-4
0.195

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Cc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2)c(C)c1

WAR-XCH-79d12f6e-1
0.195

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O=C(Nc1cnccc1Cl)c1cccc(Cl)c1

CHR-SOS-7098f804-21
0.195

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Cc1cccc(NCC(=O)NCCCCl)c1

MAK-UNK-af83ef51-13
0.195

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Cc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2)c(C)c1

WAR-XCH-b0339bbe-12
0.195

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Cc1cccc(NC2C=NS(=O)(=O)C2)c1

MAK-UNK-942dcb71-11
0.195

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Cc1nnc(C(C(=O)Nc2cnccc2C)c2cccc(Cl)c2)s1

SAM-UNK-2684b532-3
0.194

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Cc1nnc(C(C(=O)Nc2cnccc2C)c2cccc(Cl)c2)s1

TRY-UNI-9f475305-3
0.194

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Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2cccnc2)ccc1Cl

KEI-TRE-d5e2018a-70
0.194

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COc1ccc(Cl)cc1OCCNC(=O)C1(C)C(=O)Nc2cccc(OC)c21

VLA-UNK-eaa804fd-2
0.194

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CCCC(C(=O)Nc1cnccc1C)c1cccc(Cl)c1

JAN-GHE-83b26c96-8
0.194

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COC(=O)C(c1ccccc1Cl)N1CCc2sccc2C1

JOH-UNI-a5c0a47e-1
0.194

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Cc1cccc(C(c2ccc(Cl)s2)N2CCN(C(=O)CCl)CC2)c1

SIM-SYN-f15aaa3a-2
0.194

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Cc1cc(NC2CCCC2)cc(C(=O)Nc2ccccc2)c1

CAS-DEP-167c18e3-2
0.193

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COc1ccc(F)cc1NC(=O)NC(C(N)=O)c1ccc(F)cc1

WIL-UNI-1faa9b10-34
0.193

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Cc1cccc(CC(=O)Nc2cccnc2C#N)c1

AGN-NEW-c7b24fe3-3
0.193

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C#Cc1ncccc1NC(=O)Cc1cccc(C)c1

AGN-NEW-c7b24fe3-6
0.193

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COC(=O)C(NC(=O)c1cncnc1)c1ccc(Cl)cc1Cl

MAR-TRE-a9136c7b-91
0.193

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Cc1cc(Cl)cc(NC(=O)Nc2cccnc2)c1

WAR-XCH-eb7b662f-5
0.193

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Cc1cccc(C(=O)Oc2cncc(F)c2)c1

JON-UIO-56032f80-2
0.193

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CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1

MAT-POS-b5746674-55
0.192

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O=C(Nc1ccccc1)c1cc(Cl)ccc1O

CHR-SOS-7098f804-7
0.192

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COC(=O)[C@@H](N)Cc1ccc(O)c(C(C)=O)c1

MAR-TRE-e86a56b5-32
0.192

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CC(=O)Nc1cnccc1-c1c(Cl)cccc1C(C)C(=O)Nc1cnccc1C

MAK-UNK-f203cb68-5
0.192

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Cc1ccc(-c2cc(-c3ccccc3Cl)nc(NC(=O)NCc3ccccc3)n2)cc1

MAT-GRU-7002a1a0-1
0.192

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Discussion:

Contributor: Keith Davies, Treweren Consultants - Sun, 17 May 2020 18:44:42 +0000