Molecule Details

NAU-LAT-b0463c38-1 View Submission
O=C1C(=O)N(Cc2ncon2)c2ccc(-c3cccc(Cl)c3)cc21
Molecular Properties
SMILES:
O=C1C(=O)N(Cc2ncon2)c2ccc(-c3cccc(Cl)c3)cc21
MW: 339.04
Fraction sp3: 0.06
HBA: 5
HBD: 0
Rotatable Bonds: 3
TPSA: 76.3
cLogP: 3.12
Covalent Warhead: ✗
Covalent Fragment: ✗

diketo group

Filter41_12_dicarbonyl

Ketone

O=C1C(=O)N(Cc2ncon2)c2ccc(Br)cc21

LOR-NOR-30067bb9-18

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N#Cc1cccc(CN2C(=O)C(=O)c3cccc(Br)c32)c1

LOR-NOR-30067bb9-11

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N#Cc1cncc(-c2ccc3c(c2)C(=O)C(=O)N3Cc2ncon2)c1

NAU-LAT-b0463c38-6
0.583

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O=C1CC(Oc2cc(Cl)cc(-c3ccc4c(c3)C(=O)C(=O)N4Cc3ncon3)c2)N1

NAU-LAT-b0463c38-4
0.576

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N#Cc1cccc(CN2C(=O)C(=O)c3cc(-c4cccc(Cl)c4)ccc32)c1

NAU-LAT-b0463c38-9
0.548

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O=C1C(=O)N(Cc2ncon2)c2ccc(Br)cc21

LOR-NOR-30067bb9-18
0.547

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COC(=O)c1cc(-c2cccc(Cl)c2)cc2c1N(Cc1ncon1)C(=O)C2=O

NAU-LAT-b0463c38-3
0.527

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O=C1C(=O)N(Cc2ncon2)c2ccc(S(=O)(=O)N3CCCC3)cc21

JOE-NOR-ee0d220f-1
0.477

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Cc1ccncc1CN1C(=O)C(=O)c2ccc(-c3cccc(Cl)c3)cc21

DAR-DIA-53551c05-3
0.375

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O=C1C(=O)N(Cc2cncc3ccccc23)c2cc(-c3cccc(Cl)c3)ccc21

DAR-DIA-53551c05-12
0.367

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O=C1C(=O)N(Cc2cc(=O)[nH]c3ccccc23)c2cc(-c3cccc(Cl)c3)ccc21

DAR-DIA-53551c05-18
0.353

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N#Cc1cccc(CN2C(=O)C(=O)c3cc(-c4cncc(C#N)c4)ccc32)c1

NAU-LAT-b0463c38-8
0.347

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O=C1C(=O)N(Cn2nnc3ccccc32)c2cc(-c3cccc(Cl)c3)ccc21

DAR-DIA-53551c05-14
0.327

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O=C1C(=O)N(C(=O)c2cc(=O)[nH]c3ccccc23)c2cc(-c3cccc(Cl)c3)ccc21

DAR-DIA-53551c05-17
0.317

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O=C1C(=O)N(Cc2ccccc2)c2ccc([N+](=O)[O-])cc21

LOR-NOR-c954e7ad-6
0.292

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Cc1noc(C)c1CN1C(=O)C(=O)c2cc(C#N)ccc21

MAD-UNK-521a29d8-1
0.280

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COC(=O)c1cc(-c2cccc(Cl)c2)cc2c1NC(=O)C2=O

NAU-LAT-b0463c38-2
0.277

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O=C(Nc1cncc2ccccc12)[C@@H]1CN(Cc2ncon2)C(=O)c2ccc(Cl)cc21

PET-UNK-d62a9a75-1
0.275

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O=C(Nc1cncc2ccccc12)C1CN(Cc2ncon2)C(=O)c2ccc(Cl)cc21

PET-UNK-d62a9a75-3
0.275

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Cc1nc(CN2C(=O)C(=O)c3cc(Br)ccc32)cs1

LOR-NOR-c954e7ad-1
0.272

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O=c1c(-c2cccc(Cl)c2)cccn1-c1cncc2ccccc12

DAR-DIA-5d6f1b43-1
0.267

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Cc1ncn(-c2cncc3ccccc23)c(=O)c1-c1cccc(Cl)c1

DAR-DIA-5d6f1b43-8
0.262

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CCOc1ccccc1CN1C(=O)C(=O)c2cc(Br)ccc21

LOR-NOR-30067bb9-6
0.260

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O=c1c(-c2cccc(Cl)c2)c(CN2CCOCC2)ccn1-c1cncc2ccccc12

DAR-DIA-5d6f1b43-13
0.250

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O=c1c(-c2cccc(Cl)c2)c(CN2CCNCC2)ccn1-c1cncc2ccccc12

DAR-DIA-5d6f1b43-6
0.248

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O=C(O)CNC(=O)c1ncc(-c2cccc(Cl)c2)cc1O

LON-WEI-1908424e-13
0.247

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O=c1c(-c2cccc(Cl)c2)c(Cl)ccn1-c1cncc2ccccc12

DAR-DIA-5d6f1b43-5
0.245

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Cc1ccn(-c2cncc3ccccc23)c(=O)c1-c1cccc(Cl)c1

DAR-DIA-5d6f1b43-3
0.240

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Cn1cc(-c2cccc(Cl)c2)c(=O)n(-c2cncc3ccccc23)c1=O

PET-UNK-94460c07-1
0.240

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NC(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc2ccccc2c1

OLE-CAR-5b17bec5-6
0.240

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CCn1cc(-c2cccc(Cl)c2)c(=O)n(-c2cncc3ccccc23)c1=O

PET-UNK-94460c07-2
0.239

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CN1CCN(Cc2ccn(-c3cncc4ccccc34)c(=O)c2-c2cccc(Cl)c2)CC1

DAR-DIA-5d6f1b43-7
0.237

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Cc1ccc(OCCN2C(=O)C(=O)c3cccc(Cl)c32)cc1

LOR-NOR-30067bb9-5
0.237

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O=c1c(-c2cccc(Cl)c2)c(C(F)(F)F)ccn1-c1cncc2ccccc12

DAR-DIA-5d6f1b43-4
0.236

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CC(C)(C)c1ccn(-c2cncc3ccccc23)c(=O)c1-c1cccc(Cl)c1

DAR-DIA-5d6f1b43-11
0.236

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O=c1[nH]cc(-c2cccc(Cl)c2)c(=O)n1-c1cncc2ccccc12

PET-UNK-e8933450-1
0.236

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Cc1ccncc1CN1C(=O)C(=O)c2ccc(-c3ccccc3)cc21

DAR-DIA-53551c05-2
0.235

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O=C1CN(c2cncc3ccccc23)C(=O)N1Cc1cccc(Cl)c1

DAR-DIA-0f7b7cd9-5
0.229

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CCn1cc(-c2cccc(Cl)c2)c(=O)n(-c2cccnc2)c1=O

PET-UNK-94460c07-6
0.228

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O=C1C(=O)N(Cc2ccc(Br)cc2)c2ccccc21

LOR-NEU-c8f11034-5
0.227

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NC(=O)C(=O)NN1C(=O)c2cc(-c3cccc(F)c3)ccc21

JON-UIO-d28d79fe-1
0.227

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Cn1cc(-c2cccc(Cl)c2)c(=O)n(-c2cccnc2)c1=O

PET-UNK-94460c07-5
0.227

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O=C1CC(Oc2cc(Cl)cc(-c3ccc4c(c3)N(Cc3cncc5ccccc35)C(=O)C4=O)c2)N1

DAR-DIA-53551c05-11
0.226

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O=C1CN(c2cncc3ccccc23)C(=O)N1c1cccc(Cl)c1

DAR-DIA-0f7b7cd9-7
0.225

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CCc1cccc(CC)c1NC(=O)CN1C(=O)C(=O)c2cc(OC)ccc21

LOR-NOR-30067bb9-9
0.225

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Cc1ccncc1CN1C(=O)C(=O)c2ccc(-c3cc(Cl)cc(OC4CC(=O)N4)c3)cc21

DAR-DIA-53551c05-7
0.225

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O=C(O)CN1C(=O)C(=O)c2cc([N+](=O)[O-])ccc21

LOR-NOR-c954e7ad-5
0.225

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CN1CCN(c2cncc3ccccc23)C(=O)[C@H]1c1cccc(Cl)c1

BEN-DND-d1eb1f41-7
0.224

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CN1CCN(c2cncc3ccccc23)C(=O)C1c1cccc(Cl)c1

MAT-POS-24589f88-14
0.224

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O=c1[nH]c2nccc(F)c2cc1-c1cccc(Cl)c1

MAT-POS-67c9d7d9-1
0.223

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O=C1CC(Oc2cc(Cl)cc(-c3ccc4c(c3)N(Cc3cc(=O)[nH]c5ccccc35)C(=O)C4=O)c2)N1

DAR-DIA-53551c05-16
0.222

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

VLA-UCB-00f2c2b3-5
0.222

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O=c1[nH]cc(-c2cccc(Cl)c2)c(=O)n1-c1cccnc1

PET-UNK-4dc48bbe-3
0.222

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Cc1ccncc1-n1c(=O)c(-c2cccc(Cl)c2)cn(C)c1=O

PET-UNK-94460c07-3
0.220

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O=C1C(=O)N(Cc2cccnc2)c2ccccc21

DAR-DIA-53551c05-5
0.220

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O=C1C(=O)N(Cc2ccccc2)c2cc(Br)ccc21

LOR-NEU-c8f11034-9
0.220

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CCn1cc(-c2cccc(Cl)c2)c(=O)n(-c2cnccc2C)c1=O

PET-UNK-94460c07-4
0.219

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O=c1ccn(-c2cccc(Cl)c2)c(=O)n1-c1cncc2ccccc12

PET-UNK-4dc48bbe-4
0.219

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O=C1C(=O)N(Cc2cncc3ccccc23)c2ccccc21

DAR-DIA-53551c05-6
0.219

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O=C1N(c2cccc(Cl)c2)CCN1c1cncc2ccccc12

PET-UNK-7be94445-2
0.218

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O=C1c2ccc(Cl)cc2[C@@]2(CCN(c3cncc4ccccc34)C2=O)CN1Cc1ccon1

PET-UNK-37c7074c-2
0.218

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O=C1c2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)CN1Cc1ccon1

PET-UNK-37c7074c-4
0.218

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CCc1ccc2c(c1)C(=O)C(=O)N2CC(=O)O

LOR-NOR-c954e7ad-4
0.216

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O=c1c(-c2cncc3ccccc23)cccn1-c1cccc(Cl)c1

DAR-DIA-5d6f1b43-2
0.216

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CC1CCN(C(=O)Cn2nc3c(-c4nc(-c5cccc(Cl)c5)no4)cccn3c2=O)CC1

KOV-VNK-5e1a909f-49
0.215

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O=C(NCCc1nc(-c2cccc(Cl)c2)no1)c1ccc2c(c1)C(=O)NC2=O

COM-UCB-8c7d23dc-3
0.214

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Cc1c(-c2cccnc2)cn(-c2cccc(Cl)c2)c(=O)c1-c1cncc2ccccc12

DAR-DIA-5d6f1b43-33
0.214

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O=C1CN(c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

VLA-UCB-1dbca3b4-3
0.214

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Cc1ccncc1-n1c(=O)[nH]cc(-c2cccc(Cl)c2)c1=O

PET-UNK-5eca9d1d-1
0.214

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O=C1N(c2cccc(Cl)c2)CCCN1c1cncc2ccccc12

PET-UNK-7be94445-1
0.214

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O=C1N(c2cncc3ccccc23)CCC2(CCCCC2)N1c1cccc(Cl)c1

DAR-DIA-5d6f1b43-10
0.212

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CCN1C[C@@H](c2cccc(Cl)c2)C(=O)N(c2cncc3ccccc23)C1=O

PET-UNK-7a31b064-2
0.212

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Cc1cc(C)n(-c2cn(-c3cccc(Cl)c3)c(=O)c(-c3cncc4ccccc34)c2C)n1

DAR-DIA-5d6f1b43-24
0.212

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

PET-UNK-7a31b064-6
0.212

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O=C(Cn1nc2c(-c3nc(-c4cccc(Cl)c4)no3)cccn2c1=O)NC1CCCC1

KOV-VNK-5e1a909f-39
0.211

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CC(C)CCN1C(=O)C(=O)c2cc(Br)ccc21

LOR-NOR-c954e7ad-3
0.211

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CC(Cn1ccnc1C#N)c1cccc(Cl)c1

AAR-RCN-78cf61f7-1
0.211

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Cc1ccncc1CN1C(=O)C(=O)c2ccccc21

DAR-DIA-53551c05-4
0.211

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O=C1C(=O)N(Cc2cc(=O)[nH]c3ccccc23)c2ccccc21

DAR-DIA-53551c05-21
0.210

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Cc1ccncc1-n1cc(C#N)cc(-c2cccc(Cl)c2)c1=O

ADA-UCB-6c2cb422-5
0.210

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O=C1CC(Oc2cc(Cl)cc(-c3ccc4c(c3)N(C(=O)c3cc(=O)[nH]c5ccccc35)C(=O)C4=O)c2)N1

DAR-DIA-53551c05-15
0.209

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Cc1ccncc1-c1nnc(-c2cccc(Cl)c2)o1

JAN-GHE-83b26c96-24
0.208

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CS(=O)(=O)N1CCC2(CCN(c3cncc4ccccc34)C(=O)C2c2cccc(Cl)c2)CC1

MIC-UNK-d854bf4c-7
0.208

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CS(=O)(=O)N1CCC2(CC1)CN(c1cncc3ccccc13)C(=O)C2c1cccc(Cl)c1

MIC-UNK-d854bf4c-5
0.208

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O=c1ccn(-c2cccc(Cl)c2)c(=O)n1-c1cccnc1

PET-UNK-4dc48bbe-5
0.208

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Cc1ncc(-c2cncc3ccccc23)c(=O)n1-c1cccc(Cl)c1

DAR-DIA-5d6f1b43-9
0.208

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O=C1C(c2cncc3ccccc23)=CCCN1c1cccc(Cl)c1

PET-UNK-b870596d-2
0.208

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O=C1CC(c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

VLA-UCB-1dbca3b4-6
0.208

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O=C1OC(c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

VLA-UNK-db5e3064-2
0.208

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C=C(Cc1ccon1)C(=O)N1CCN(Cc2cccc(Cl)c2)CC1

SEA-TRI-146a67b6-1
0.208

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N#CN1CC(c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-7b413b46-8
0.207

View
N#CN1C[C@@H](c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-7b413b46-4
0.207

View
Cc1nn(C)cc1-c1cc(-c2cncc3ccccc23)c(=O)n(-c2cccc(Cl)c2)c1

DAR-DIA-5d6f1b43-26
0.207

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O=C1N(Cc2cccc(Cl)c2)CC2(CCNC2)C(=O)N1c1cncc2ccccc12

DAR-DIA-b80f1cd7-5
0.207

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

WIL-LEE-1f71e281-7
0.207

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O=C1CC(Oc2cc(Cl)cc(-c3ccc4c(c3)N(Cn3nnc5ccccc53)C(=O)C4=O)c2)N1

DAR-DIA-53551c05-13
0.206

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

RUB-POS-1325a9ea-22
0.206

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O=C1C(=O)N(CCCOc2ccc(Cl)cc2)c2ccccc21

LOR-NOR-30067bb9-3
0.206

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NC(=O)Cn1cnc2c(nnn2-c2cccc(Cl)c2)c1=O

JAG-UCB-ef2c0e8e-1
0.206

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O=c1sn(-c2cncc3ccccc23)c(=O)n1Cc1cccc(Cl)c1

DAR-DIA-0f7b7cd9-4
0.206

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O=C1CCN(c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

VLA-UCB-1dbca3b4-13
0.206

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O=C1CCN(Cc2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

DAR-DIA-b80f1cd7-2
0.205

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Discussion:

Contributor: Nauris Narvaiss, Latvian Institute of Organic Synthesis - Mon, 17 Aug 2020 17:43:32 +0000