Molecule Details

JOH-IMS-1436231f-4 View Submission
Clc1cccc([C@@H]2CCCNC2)c1
Molecular Properties
SMILES:
Clc1cccc([C@@H]2CCCNC2)c1
MW: 195.08
Fraction sp3: 0.45
HBA: 1
HBD: 1
Rotatable Bonds: 1
TPSA: 12.03
cLogP: 2.81
Covalent Warhead: ✗
Covalent Fragment: ✗

Clc1cccc(CN2CCOCC2)c1

AAR-POS-0daf6b7e-29

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NS(=O)(=O)c1ccc(N2CCC(CN3CCCC(c4cccc(Cl)c4)C3)CC2)cc1

WAR-XCH-b72a1bbc-25
0.305

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O=C(Cc1cccc(Cl)c1)NC1CCCNC1=O

MIC-UNK-4c7b8ba7-1
0.304

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O=C(c1cc(=O)[nH]c2ccccc12)N1CCC(c2cccc(Cl)c2)CC1

NAU-LAT-56d5284e-2
0.300

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O=C(Cc1cccc(Cl)c1)NC1CCNC1=O

ALP-POS-90e38439-2
0.288

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O=C(Cc1cccc(Cl)c1)NC1CCNC1=O

MIC-UNK-42806bd5-1
0.288

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O=C(Cc1cccc(Cl)c1)N[C@H]1CCNC1=O

MAT-POS-500ca5bf-2
0.288

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NC(=O)[C@H]1CC(CC2CC2)=C[C@H]1c1cccc(Cl)c1

DAR-DIA-43a5904b-10
0.282

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O=C1N[C@@H](c2cccc(Cl)c2)C(=O)N1c1cccnc1

PET-UNK-4dc48bbe-7
0.278

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O=C1NC[C@@H](c2cccc(Cl)c2)C(=O)N1c1cccnc1

PET-UNK-4dc48bbe-1
0.267

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O=C1NC(c2cccc(Cl)c2)C(=O)N1c1cccc2[nH]ncc12

VLA-UCB-1dbca3b4-11
0.266

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Clc1cccc(C2Oc3ccccc3C3CC(c4cccs4)=NN32)c1

JAR-KUA-8c13982c-11
0.262

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O=C1CC[C@@H](C(=O)Nc2cccc(Cl)c2)CN1

JAG-UCB-ef2c0e8e-10
0.261

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O=C1C[C@@H](c2cccc(Cl)c2)C(=O)N1c1nncn1C1CC1

VLA-UCB-53bdeed6-1
0.260

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O=C(Cc1cccc(Cl)c1)NC1CNCc2ccccc21

RUB-POS-1325a9ea-6
0.260

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O=C1NC(c2cccnc2)C(=O)N1c1cccc(Cl)c1

JAN-GHE-83b26c96-18
0.257

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Cc1ccncc1N1C(=O)NC[C@@H](c2cccc(Cl)c2)C1=O

PET-UNK-eda34f30-1
0.256

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O=C(c1ccc2c(c1)OCO2)[C@@H]1CCCNC1

JOH-IMS-0f19a540-13
0.254

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O=C1[C@H](c2cccc(Cl)c2)CCCN1c1nncn1C1CC1

PET-UNK-fcd64629-1
0.253

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O=C1CC(c2cccc(Cl)c2)C(=O)C1n1c(=O)[nH]c2ccccc21

VLA-UCB-1dbca3b4-5
0.253

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O=C1C(c2cccc(Cl)c2)CCCN1c1cncc2cccc(Cl)c12

MIC-UNK-50cce87d-10
0.250

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N#Cc1cccc(CC(=O)Nc2cnccc2C2CCCNC2)c1

SAD-SAT-24589cd1-10
0.250

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O=C1CC(NC(=O)Cc2cccc(Cl)c2)CCN1

ALP-POS-8b8a49e1-8
0.250

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O=C1C(c2cccc(Cl)c2)CCNN1c1cncc2ccccc12

PET-UNK-7b413b46-5
0.247

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O=C1[C@H](c2cccc(Cl)c2)CCNN1c1cncc2ccccc12

PET-UNK-7b413b46-1
0.247

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CC1CCNC(=O)C1NC(=O)Cc1cccc(Cl)c1

MAT-POS-0bc33984-1
0.247

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O=C1CC(NC(=O)Cc2cccc(Cl)c2)CN1

ALP-POS-90e38439-3
0.246

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O=C1CC(NC(=O)Cc2cccc(Cl)c2)C(=O)N1

MIC-UNK-fc94cdb5-1
0.246

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O=C1CC(NC(=O)Cc2cccc(Cl)c2)CN1

ALP-POS-8b8a49e1-5
0.246

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O=C1CC(NC(=O)Cc2cccc(Cl)c2)CN1

MIC-UNK-42806bd5-2
0.246

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O=C1NC(c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

VLA-UCB-1dbca3b4-17
0.244

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O=C1C(c2cccc(Cl)c2)CNN1c1cncc2ccccc12

PET-UNK-7b413b46-6
0.244

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O=C1N[C@@H](c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-4dc48bbe-6
0.244

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O=C1[C@H](c2cccc(Cl)c2)CNN1c1cncc2ccccc12

PET-UNK-7b413b46-2
0.244

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Cc1ccncc1N1CCC(c2cccc(Cl)c2)C1=O

EDJ-MED-e66f2cc5-1
0.244

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Cc1ccncc1N1CCC(c2cccc(Cl)c2)S1(=O)=O

EDJ-MED-49816e9b-4
0.244

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Nc1ccc(F)cc1CC(=O)N[C@@H]1CCCNC1

JOH-IMS-0780e8d1-4
0.243

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O=C1C(c2cccc(Cl)c2)CCCN1c1cncc2cccc(F)c12

MIC-UNK-50cce87d-9
0.241

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O=C1NCCC1=CC(=O)N1Cc2ccccc2[C@H](c2cccc(Cl)c2)C1

RAI-NOV-a7d52b4a-1
0.241

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CNc1ccc(F)cc1CC(=O)N[C@@H]1CCCNC1

JOH-IMS-0780e8d1-1
0.240

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O=C(Cc1cccc(Cl)c1)NC1CC(=O)c2ccccc21

ALP-POS-8b8a49e1-6
0.240

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O=C(Cc1cccc(Cl)c1)NC1CC(=O)c2ccccc21

RUB-POS-1325a9ea-16
0.240

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CNc1ccc(N)cc1CC(=O)N[C@@H]1CCCNC1

JOH-IMS-0780e8d1-6
0.240

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O=C(Cc1cccc(Cl)c1)N[C@@H]1CCCOC1

PET-UNK-f92d7c0c-1
0.239

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O=C(Cc1cccc(Cl)c1)N[C@H]1CCCOC1

PET-UNK-f92d7c0c-6
0.239

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O=C(Cc1cccc(Cl)c1)NC1CN2CCC1CC2

MIC-UNK-13557a72-1
0.239

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Cc1cccc2cncc(N3CCCC(c4cccc(Cl)c4)C3=O)c12

MIC-UNK-50cce87d-11
0.239

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N#CN1CC[C@@H](c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-7b413b46-3
0.239

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N#CN1CCC(c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-7b413b46-7
0.239

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O=C(Cc1cccc(Cl)c1)NC1C(=O)NC2CCCC21

MIC-UNK-8373f97b-5
0.237

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C[C@H](CS[C@H]1CCO[C@@H]1C)c1cccc(Cl)c1

JOH-ILL-b8b12274-1
0.236

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O=C(c1cc(=O)[nH]c2ccccc12)N1CCCC(c2cccc(Cl)c2)C1=O

VLA-UCB-eb340134-3
0.236

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O=C1C(c2cccc(Cl)c2)CCCN1c1cncc2ccccc12

PET-UNK-c9c1e0d8-3
0.235

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O=C1CCC(NC(=O)Cc2cccc(Cl)c2)C1

ALP-POS-8b8a49e1-7
0.235

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O=C1Nc2ccccc2C1N1C(=O)CC(c2cccc(Cl)c2)C1=O

VLA-UCB-1dbca3b4-7
0.235

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O=C1CC(c2cccc(Cl)c2)C(=O)N1c1cccc2[nH]ncc12

VLA-UCB-1dbca3b4-8
0.235

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O=C(Cc1cccc(Cl)c1)NC1C(=O)NC2CCCCC21

MIC-UNK-8373f97b-4
0.234

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NC(=O)[C@H]1CC(Cc2ccccc2)=C[C@H]1c1cccc(Cl)c1

DAR-DIA-43a5904b-7
0.234

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N#C[C@H]1CN[C@@H](c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-194f9da3-1
0.233

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O=C1NCC(c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

VLA-UCB-1dbca3b4-18
0.233

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O=C1NC[C@@H](c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-abc197b8-1
0.233

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O=C(Cc1cccc(Cl)c1)N[C@H]1CCOC1

PET-UNK-f92d7c0c-5
0.232

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O=C(Cc1cccc(Cl)c1)N[C@@H]1CCOC1

PET-UNK-f92d7c0c-4
0.232

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N#C[C@H]1CC[C@@H](c2cccc(Cl)c2)C(=O)N1c1nncn1C1CC1

PET-UNK-67cd1298-1
0.232

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COc1cccc2cncc(N3CCCC(c4cccc(Cl)c4)C3=O)c12

MIC-UNK-50cce87d-12
0.231

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Cc1ccncc1N1C(=O)CC(c2cccc(Cl)c2)C1=O

VLA-UCB-1dbca3b4-4
0.231

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C[C@H](O)c1cccc(Cl)c1

JOH-IMS-1436231f-5
0.231

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O=C1C(c2cccc(Cl)c2)CCN1c1cncc2cccc(Cl)c12

MIC-UNK-50cce87d-6
0.229

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Cc1[nH]ncc1C1c2noc(C)c2C(c2cccc(Cl)c2)[S+]1[O-]

MIC-UNK-4e776895-4
0.229

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O=C1CC(NC(=O)Cc2cccc(Cl)c2)c2ccccc2N1

NAU-LAT-a5c7d7cb-14
0.228

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O=C1CC(NC(=O)Cc2cccc(Cl)c2)c2ccccc2N1

ROB-UNI-daaf9793-2
0.228

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O=C(Cc1cccc(Cl)c1)N1Cc2ccccc2C(O)C1

MAT-POS-7174c657-3
0.228

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O=C(c1cc(=O)[nH]c2ccccc12)N1CCC(c2cccc(Cl)c2)C1=O

VLA-UCB-eb340134-1
0.227

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O=C(CCl)N1CCN(C(=O)c2cccc(Cl)c2)CC1

MAK-UNK-6ca90168-15
0.227

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O=C1[C@@H](c2cccc(Cl)c2)CCN1c1cncc2ccccc12

EDG-MED-5d232de5-7
0.226

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O=C1[C@H](c2cccc(Cl)c2)CCN1c1cncc2ccccc12

EDG-MED-5d232de5-8
0.226

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O=C1C(c2cccc(Cl)c2)CCN1c1cncc2ccccc12

PET-UNK-c9c1e0d8-4
0.226

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O=C1C(c2cccc(Cl)c2)CCN1c1cncc2ccccc12

GIA-UNK-80c9bc96-1
0.226

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COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CCC2)C1c1cccc(Cl)c1

MAT-POS-b5746674-82
0.226

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O=C(Cc1cccc(Cl)c1)N1CC2CCC1C2

NAM-UNK-f7c77a48-4
0.225

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CN1C[C@@H](c2cccc(Cl)c2)C(=O)N(c2cccnc2)C1=O

PET-UNK-7a31b064-5
0.225

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O=C(Nc1cccc2cnccc12)N1CCCC1c1cccc(Cl)c1

UNK-UNK-2ede4078-35
0.225

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O=C1CC(C(=O)NC2CNCc3ccc(Cl)cc32)c2ccccc21

NAU-LAT-28398581-4
0.224

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O=C1CN[C@@H](c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-689df078-3
0.224

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O=C(CCl)N1N=C(c2ccco2)CC1c1cccc(Cl)c1

NIM-UNI-13494739-5
0.222

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O=C1C(c2cccc(Cl)c2)N(CC2CCCCC2)CCN1c1cccnc1

ERI-UCB-ce40166b-22
0.222

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O=C1Nc2cc1ccc2C1CCN(Cc2cccc(Cl)c2)CC1

SAD-SAT-7d5528d9-11
0.222

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NC(=O)[C@H]1CC(Cc2cnco2)=C[C@H]1c1cccc(Cl)c1

DAR-DIA-43a5904b-9
0.222

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O=C1C(c2cccc(Cl)c2)CCN1c1cncc2cccc(F)c12

MIC-UNK-50cce87d-5
0.221

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CC1(C)Nc2ccccc2C1NC(=O)Cc1cccc(Cl)c1

RUB-POS-1325a9ea-24
0.221

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O=C(Cc1cncnc1)NC1CCCNC1

MAK-UNK-748f8b7a-7
0.221

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CCN1C[C@@H](c2cccc(Cl)c2)C(=O)N(c2cccnc2)C1=O

PET-UNK-7a31b064-6
0.220

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NC(=O)[C@H]1CC(Cc2cncs2)=C[C@H]1c1cccc(Cl)c1

DAR-DIA-43a5904b-8
0.220

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Clc1cccc(CN2CCC(c3ccc4cc3C4)CC2)c1

SAD-SAT-7d5528d9-21
0.219

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O=C(Nc1ccc(NC(=O)[C@H]2CCCNC2)cn1)C1CC1

MAR-TRE-04c86cea-48
0.219

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Cc1cccc2cncc(N3CCC(c4cccc(Cl)c4)C3=O)c12

MIC-UNK-50cce87d-7
0.218

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O=C1CC[C@@H](c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-689df078-1
0.218

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O=C1CCC(c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

VLA-UCB-1dbca3b4-10
0.218

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O=C(NCc1nncn1C1CC1)c1cccc(Cl)c1

NAU-LAT-e1818702-11
0.218

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O=C(Cc1cccc(Cl)c1)NC1C(=O)Nc2ccccc21

ALP-POS-90e38439-1
0.218

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CNc1ccc(F)cc1[C@H](O)C(=O)N[C@@H]1CCCNC1

JOH-IMS-0780e8d1-5
0.218

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Discussion:

Contributor: John Thurmond, IMSA - Sat, 03 Apr 2021 18:23:18 +0000