Molecule Details

HAN-FNM-e3bd6a07-1 View Submission
C=C(Cc1cccc(CCC2CCCCC2=O)c1)NC(=C)c1cccc2cc(Cl)ccc12
Molecular Properties
SMILES:
C=C(Cc1cccc(CCC2CCCCC2=O)c1)NC(=C)c1cccc2cc(Cl)ccc12
MW: 443.2
Fraction sp3: 0.28
HBA: 2
HBD: 1
Rotatable Bonds: 8
TPSA: 29.1
cLogP: 7.5
Covalent Warhead: ✗
Covalent Fragment: ✗

Ketones

Ketone

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

ALP-POS-8b8a49e1-7
0.275

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

MIC-UNK-8373f97b-4
0.270

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O=C(Cc1cccc(Cl)c1)NC1CN2CCC1CC2

MIC-UNK-13557a72-1
0.264

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

MIC-UNK-8373f97b-5
0.261

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

MAT-POS-500ca5bf-2
0.260

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

ALP-POS-90e38439-2
0.260

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

MIC-UNK-42806bd5-1
0.260

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

ALP-POS-8b8a49e1-8
0.259

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

PET-UNK-f92d7c0c-1
0.252

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

PET-UNK-f92d7c0c-6
0.252

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O=C(Cc1cccc(Cl)c1)NC1CC(=O)c2ccccc2C1

ROB-UNI-daaf9793-4
0.248

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

MIC-UNK-4c7b8ba7-1
0.248

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

PET-UNK-f92d7c0c-5
0.248

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

PET-UNK-f92d7c0c-4
0.248

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cc(C(=O)NC3CC3)ccc12

MAT-POS-90fd5f68-8
0.242

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O=C(Cc1cccc(Cl)c1)Nc1cnc2n1CCCC2

EDJ-MED-6e43a462-11
0.239

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CNC(=O)CS(=O)(=O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MIC-UNK-fbef42b7-2
0.238

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CS(=O)(=O)Nc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-90fd5f68-12
0.236

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

MAT-POS-0bc33984-1
0.234

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

JOH-UNI-abfda500-4
0.234

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

ALP-POS-90e38439-3
0.234

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

MIC-UNK-42806bd5-2
0.234

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

ALP-POS-8b8a49e1-5
0.234

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

MIC-UNK-fc94cdb5-1
0.234

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cnn(C3CC3)c12

EDJ-MED-239d8ca5-1
0.233

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cc(OCCN3CCCC3)ccc12

MAT-POS-90fd5f68-14
0.233

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O=C1CN(C(=O)Cc2cccc(Cl)c2)Cc2ccccc21

EDJ-MED-c292668a-1
0.232

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O=C(Cc1cccc(Cl)c1)N1CC2CCC1C2

NAM-UNK-f7c77a48-4
0.231

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CC(CO)(NC1CC1)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAK-UNK-ffc90da7-5
0.231

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CC(C)OCCCc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAK-UNK-ffc90da7-8
0.231

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O=C(Cc1cccc(Cl)c1)Nc1cncc2c1CCCC2

EDJ-MED-a364e151-1
0.231

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O=C(Cc1cccc(Cl)c1)Nc1cncc2ccc(C(=O)NC3CC3)cc12

MAT-POS-90fd5f68-26
0.230

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O=C(Cc1cccc(Cl)c1)NC12CC3CC(CN(C3)C1)C2

MIC-UNK-b12b7f76-2
0.230

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cc(OCCCN3CCCC3)ccc12

MAT-POS-90fd5f68-16
0.230

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Cc1cnn(C)c1NC(=O)Cc1cccc(Cl)c1

EDJ-MED-49816e9b-3
0.229

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O=C(Cc1cccc(Cl)c1)Nn1cncc1C1CC1

JAN-GHE-f4ca5a00-14
0.228

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O=C(Cc1cccc(Cl)c1)Nc1noc2ccccc12

JIN-POS-6dc588a4-8
0.228

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CC(NCCc1cccc(CC(=O)N2C=CN(C)C=C2)c1)c1ccccc1F

JOR-WAB-5f511e4e-1
0.228

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CC(C)n1ncc2cncc(NC(=O)Cc3cccc(Cl)c3)c21

MIC-UNK-f2576da4-1
0.227

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

VLA-UCB-1dbca3b4-1
0.226

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

NAU-LAT-a5c7d7cb-13
0.226

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

RUB-POS-1325a9ea-23
0.226

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

ALP-POS-90e38439-1
0.226

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1C1CC1

MAT-POS-bb423b95-4
0.226

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1C1CC1

ALP-POS-95b75b4d-5
0.226

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Cc1ncncc1NC(=O)Cc1cccc(Cl)c1

ABI-SAT-4d06482b-2
0.225

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COc1ccc2c(NC(=O)Cc3cccc(Cl)c3)noc2c1

EDJ-MED-c8e7a002-1
0.225

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O=C(Cc1cccc(Cl)c1)Nc1cncc2c1OCO2

EDJ-MED-a364e151-3
0.224

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C#CC(=O)c1cccc2cncc(N(C)C(=O)Cc3cccc(Cl)c3)c12

JOH-UNI-3fc3434e-5
0.224

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C#CC(=O)c1cccc2cncc(N(C)C(=O)Cc3cccc(Cl)c3)c12

JOH-UNI-ee5ed7c8-5
0.224

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O=C(Cc1cccc(Cl)c1)NC1=NC(=O)c2ccccc21

RUB-POS-1325a9ea-22
0.223

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O=C(Cc1cccc(Cl)c1)Nc1cncc2c1NCCC2

JIN-POS-6dc588a4-20
0.223

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O=C(Cc1cccc(Cl)c1)Nc1cncc2sncc12

PET-UNK-b1ef24dc-4
0.222

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

ROB-UNI-daaf9793-2
0.222

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O=C(Cc1cccc(Cl)c1)Nc1cn[nH]c(=O)c1C1CC1

MIC-UNK-d935700b-2
0.222

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O=C(Cc1cccc(Cl)c1)Nc1cncc2c1CCC2

MAT-POS-199e2e7c-1
0.222

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O=C(Cc1cccc(Cl)c1)Nc1cncc(Cl)c1Cl

JAN-GHE-5a013bed-10
0.222

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

NAU-LAT-a5c7d7cb-14
0.222

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Cc1cc(CN(C(=O)Cc2cccc(Cl)c2)C(=O)NC2CC2)no1

TRY-UNI-9f475305-7
0.221

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C#CC(=O)c1cccc2cncc(NC(=O)Cc3cccc(Cl)c3)c12

JOH-UNI-3fc3434e-1
0.221

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COCc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-90fd5f68-41
0.221

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C#CC(=O)c1cccc2cncc(NC(=O)Cc3cccc(Cl)c3)c12

JOH-UNI-ee5ed7c8-1
0.221

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O=C(Cc1cccc(Cl)c1)Nc1nncn1C1CC1

JAN-GHE-f4ca5a00-12
0.221

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O=C(Cc1cccc(Cl)c1)Nc1nncn1C1CC1

NAU-LAT-e1818702-1
0.221

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NC(=O)CS(=O)(=O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MIC-UNK-fbef42b7-1
0.220

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O=C(Cc1cccc(Cl)c1)Nc1cncc2[nH]c(=O)[nH]c12

MIC-UNK-8971c93c-1
0.220

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COc1ccc2n[nH]c(NC(=O)Cc3cccc(Cl)c3)c2c1

EDJ-MED-c8e7a002-2
0.220

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O=C(Cc1cccc(Cl)c1)Nc1cncc2[nH]c(=O)[nH]c12

MAT-POS-f7918075-4
0.220

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O=C(Cc1cccc(Cl)c1)NC1C(=O)NCc2ccccc21

RUB-POS-1325a9ea-7
0.220

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O=C(Cc1cccc(Cl)c1)Nc1cncc2c1OCCO2

EDJ-MED-a364e151-2
0.220

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Cn1cnnc1NC(=O)Cc1cccc(Cl)c1

JAG-UCB-a3ef7265-17
0.220

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O=C(Cc1cccc(Cl)c1)Nn1cn[nH]c1=O

JAN-GHE-5a013bed-4
0.220

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Cn1cnnc1NC(=O)Cc1cccc(Cl)c1

NAU-LAT-e1818702-7
0.220

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CC(CSC1CCOC1C)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAK-UNK-ffc90da7-9
0.220

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CNC(=O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-90fd5f68-2
0.220

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O=C(Cc1cccc(Cl)c1)Nn1cnnc1C1CC1

JAN-GHE-f4ca5a00-16
0.219

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

ALP-POS-8b8a49e1-6
0.219

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

RUB-POS-1325a9ea-16
0.219

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O=C1CCC(N2CC3C(NCCCCCCNC(=O)c4ccncc4NC(=O)Cc4cccc(Cl)c4)=CC=CC3C2=O)C(=O)N1

DAR-DIA-9e4459de-1
0.219

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N#C/C=C/C(=O)c1cccc2cncc(NC(=O)Cc3cccc(Cl)c3)c12

JOH-UNI-ee5ed7c8-2
0.219

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N#C/C=C/C(=O)c1cccc2cncc(NC(=O)Cc3cccc(Cl)c3)c12

JOH-UNI-3fc3434e-2
0.219

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

MAT-POS-29385cc1-3
0.218

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N#Cc1ncc2ccccc2c1NC(=O)Cc1cccc(Cl)c1

JOH-UNI-3fc3434e-8
0.218

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

MAT-POS-c20a539d-6
0.218

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N#Cc1ncc2ccccc2c1NC(=O)Cc1cccc(Cl)c1

JOH-UNI-ee5ed7c8-8
0.218

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Cc1ncccc1NC(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-14
0.218

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1O

ALP-POS-95b75b4d-6
0.218

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cc(S(=O)(=O)NO)ccc12

MIC-UNK-9dc9fcd1-1
0.218

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cnn(C3COC3)c12

EDJ-MED-239d8ca5-2
0.218

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

RUB-POS-1325a9ea-24
0.217

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O=C(Cc1cccc(Cl)c1)Nn1nncc1C1CC1

JAN-GHE-f4ca5a00-17
0.217

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cc(C(=O)O)ccc12

MAT-POS-90fd5f68-38
0.217

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COc1ccc2c(NC(=O)Cc3cccc(Cl)c3)[nH]nc2c1

EDJ-MED-c8e7a002-3
0.217

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O=C(Cc1cccc(Cl)c1)Nc1cncc2ccc(OCCN3CCCC3)cc12

MAT-POS-90fd5f68-32
0.216

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Cc1ccncc1NC(=O)Cc1cccc(Cl)c1

TRY-UNI-714a760b-6
0.216

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CC1(NC(=O)Cc2cccc(Cl)c2)CCNC1=O

MAT-POS-0bc33984-2
0.216

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CS(=O)(=O)Nc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

MAT-POS-90fd5f68-30
0.216

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O=C(Cc1cccc(Cl)c1)NC1COCc2ccccc21

RUB-POS-1325a9ea-20
0.216

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O=C(Cc1cccc(Cl)c1)N[C@@H]1COCc2ccccc21

PET-UNK-f92d7c0c-8
0.216

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O=C(Cc1cccc(Cl)c1)N[C@H]1COCc2ccccc21

PET-UNK-f92d7c0c-2
0.216

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Discussion:

Contributor: Hannah Salvucci, FNM - Tue, 06 Oct 2020 19:09:51 +0000