Molecule Details

LOR-NOR-30067bb9-18 View Submission
O=C1C(=O)N(Cc2ncon2)c2ccc(Br)cc21
Molecular Properties
SMILES:
O=C1C(=O)N(Cc2ncon2)c2ccc(Br)cc21
MW: 306.96
Fraction sp3: 0.09
HBA: 5
HBD: 0
Rotatable Bonds: 2
TPSA: 76.3
cLogP: 1.56
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-1460645958
MolPort: MolPort-006-019-422
Activity Data
IC50 (µM) - RapidFire: 3.79449231210987
Order Status
Shipped: 2020-07-21

diketo group

Filter9_metal

Filter41_12_dicarbonyl

aryl bromide

Ketone

O=C1C(=O)N(C(=O)c2cc(=O)[nH]c3ccccc23)c2ccccc21

DAR-DIA-53551c05-22

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

DAR-DIA-53551c05-21

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O=C1C(=O)N(C(=O)c2cc(=O)[nH]c3ccccc23)c2cc(Br)ccc21

DAR-DIA-53551c05-20

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

DAR-DIA-53551c05-18

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

DAR-DIA-53551c05-17

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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

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

DAR-DIA-53551c05-14

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

DAR-DIA-53551c05-13

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

DAR-DIA-53551c05-12

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

DAR-DIA-53551c05-11

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

DAR-DIA-53551c05-7

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

DAR-DIA-53551c05-5

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

DAR-DIA-53551c05-3

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

DAR-DIA-53551c05-2

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Cc1ccncc1CN1C(=O)C(=O)c2ccc(Br)cc21

DAR-DIA-53551c05-1

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O=C1C(=O)N(Cc2cc(=O)[nH]c3ccccc23)c2cc(Br)ccc21

DAR-DIA-53551c05-19

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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

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O=C1C(=O)N(Cc2cncc3ccccc23)c2cc(Br)ccc21

DAR-DIA-53551c05-10

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O=C1C(=O)N(Cn2nnc3ccccc32)c2ccccc21

DAR-DIA-53551c05-8

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Cc1ccncc1CN1C(=O)C(=O)c2ccccc21

DAR-DIA-53551c05-4

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O=C1C(=O)N(Cn2nnc3ccccc32)c2cc(Br)ccc21

DAR-DIA-53551c05-9

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

DAR-DIA-53551c05-6

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

NAU-LAT-b0463c38-8

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N#Cc1cncc(-c2ccc3c(c2)C(=O)C(=O)N3)c1

NAU-LAT-b0463c38-7

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

NAU-LAT-b0463c38-6

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O=C1CC(Oc2cc(Cl)cc(-c3ccc4c(c3)C(=O)C(=O)N4)c2)N1

NAU-LAT-b0463c38-5

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

NAU-LAT-b0463c38-4

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

NAU-LAT-b0463c38-3

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

NAU-LAT-b0463c38-2

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O=C1C(=O)N(Cc2ncon2)c2ccc(-c3cccc(Cl)c3)cc21

NAU-LAT-b0463c38-1

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

NAU-LAT-b0463c38-9

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

JOE-NOR-ee0d220f-1

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

JOE-NOR-ee0d220f-1
0.554

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O=C1C(=O)N(Cc2ncon2)c2ccc(-c3cccc(Cl)c3)cc21

NAU-LAT-b0463c38-1
0.547

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

NAU-LAT-b0463c38-6
0.512

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

LOR-NOR-c954e7ad-1
0.500

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

LOR-NOR-30067bb9-6
0.473

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

LOR-NOR-c954e7ad-3
0.448

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

NAU-LAT-b0463c38-4
0.446

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

NAU-LAT-b0463c38-3
0.337

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

MAD-UNK-521a29d8-1
0.321

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

LOR-NEU-c8f11034-9
0.303

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

LOR-NEU-c8f11034-5
0.297

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

LOR-NOR-c954e7ad-6
0.287

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Cc1ccncc1CN1C(=O)C(=O)c2ccc(Br)cc21

DAR-DIA-53551c05-1
0.286

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O=C1C(=O)N(Cc2cc(=O)[nH]c3ccccc23)c2cc(Br)ccc21

DAR-DIA-53551c05-19
0.278

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O=C1C(=O)N(Cc2cncc3ccccc23)c2cc(Br)ccc21

DAR-DIA-53551c05-10
0.273

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

OLE-CAR-5b17bec5-6
0.258

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

DAR-DIA-53551c05-5
0.253

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

LOR-NOR-c954e7ad-4
0.250

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

NAU-LAT-b0463c38-8
0.250

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O=C1Nc2ccc(Br)cc2C1=O

LOR-NEU-c8f11034-3
0.250

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O=C(O)CCCN1C(=O)/C(=C2\C(=O)N(CC(=O)O)c3ccc(Br)cc32)SC1=S

MAR-TRE-fd17a9b8-26
0.245

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O=C1C(=O)N(Cn2nnc3ccccc32)c2cc(Br)ccc21

DAR-DIA-53551c05-9
0.244

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

LOR-NOR-c954e7ad-5
0.244

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

NAU-LAT-b0463c38-9
0.242

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

LOR-NOR-30067bb9-9
0.242

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O=C1C(=O)N(Cc2ccc(Br)cc2)c2c(Br)cccc21

LOR-NEU-c8f11034-2
0.241

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

DAR-DIA-53551c05-21
0.239

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

PET-UNK-d62a9a75-3
0.237

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

PET-UNK-d62a9a75-1
0.237

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O=C1c2ccc(Br)cc2C(=O)N1c1cccnc1

MAR-TRE-04c86cea-13
0.228

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CCCCN1C(=O)C(=O)c2cc(Br)cc(C)c21

LOR-NOR-c954e7ad-2
0.228

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Cc1ccncc1CN1C(=O)C(=O)c2ccccc21

DAR-DIA-53551c05-4
0.226

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COc1ccc(CN2C(=O)C(=O)c3cc(Br)cc(C)c32)cc1OC

LOR-NOR-30067bb9-7
0.225

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Cc1cc(Br)cc2c1N(CCBr)C(=O)C2=O

LOR-NEU-c8f11034-7
0.224

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

DAR-DIA-53551c05-6
0.221

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COc1ccccc1OCCN1C(=O)C(=O)c2cc(Br)cc(C)c21

LOR-NOR-30067bb9-4
0.215

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O=C1Nc2ccc(Br)cc2/C1=N/NCc1ccc(Br)cc1

NAU-LAT-1b663c1e-5
0.209

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O=C1C(=O)N(C(=O)c2cc(=O)[nH]c3ccccc23)c2cc(Br)ccc21

DAR-DIA-53551c05-20
0.208

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

DAR-DIA-53551c05-2
0.200

View
O=C1Nc2ccc(Br)cc2/C1=N/NCc1ccc(Cl)cc1

NAU-LAT-1b663c1e-4
0.200

View
O=C1Nc2cc(Br)ccc2C1=O

LOR-NEU-c8f11034-4
0.197

View
O=C(COc1ccc(Cl)cc1)N/N=C1\C(=O)Nc2ccc(Br)cc21

NAU-LAT-1b663c1e-6
0.194

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O=C1C(=O)N(Cn2nnc3ccccc32)c2ccccc21

DAR-DIA-53551c05-8
0.193

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

LOR-NOR-30067bb9-11
0.191

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

DAR-DIA-53551c05-18
0.189

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

DAR-DIA-53551c05-3
0.188

View
N#CCCCN1C(=O)C(=O)c2ccccc21

MAR-TRE-0fda4e82-26
0.188

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

LOR-NOR-30067bb9-5
0.187

View
CC(C)(C)NC(=O)CN1C(=O)C(=O)c2cccc(Br)c21

LOR-NOR-30067bb9-12
0.186

View
Cc1cccc(NC(=O)CN2C(=O)C(=O)c3ccccc32)c1

LOR-NOR-30067bb9-8
0.185

View
N#Cc1ccc(CN2C(=O)C(=O)c3cccc(Br)c32)c(F)c1

LOR-NOR-30067bb9-10
0.185

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

DAR-DIA-53551c05-12
0.184

View
COc1ccc(Br)cc1CNC(=O)CN1C(=O)CSc2ncccc21

MAR-TRE-4b834d9a-53
0.183

View
O=C(NC1CCOc2ccc(Br)cc21)Nn1cnc2ccccc21

BAR-COM-0f94fc3d-29
0.181

View
O=c1cc(C2CCCC2)oc2ccc(Br)cc12

LYN-UNI-0d9431a4-1
0.181

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

LOR-NOR-30067bb9-3
0.180

View
N#Cc1cnc(SCC(=O)N2CCc3cc(Br)ccc32)nc1N

MAR-TRE-0fda4e82-4
0.178

View
O=C(Nc1ncn(C2CC2)n1)N[C@@H]1CCOc2ccc(Br)cc21

JAG-UCB-c61058a9-26
0.178

View
CC(C)CN1C(=O)[C@@H](CC(=O)N2CCOCC2)Sc2ncccc21

MAR-TRE-7f7bb9f0-80
0.178

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

PET-UNK-37c7074c-2
0.178

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

PET-UNK-37c7074c-4
0.178

View
O=c1cc(C2CCCCC2)oc2ccc(Br)cc12

LYN-UNI-aac70ff6-1
0.176

View
O=C1Nc2ccc(Br)cc2/C1=N/NC(=S)Nc1cccc(Br)c1

NAU-LAT-1b663c1e-7
0.175

View
O=C(Nc1nncn1C1CC1)[C@@H]1COc2ccc(Br)cc21

JAG-UCB-c61058a9-19
0.175

View
COC(=O)c1cc(Br)cc2c1NC(=O)C2=O

LOR-NOR-30067bb9-15
0.175

View
O=c1cc(C2CC2)oc2ccc(Br)cc12

LYN-UNI-c2dd631d-11
0.175

View
O=c1cc(CC2CC=CC2)oc2ccc(Br)cc12

LYN-UNI-c2dd631d-14
0.174

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

DAR-DIA-53551c05-7
0.174

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

DAR-DIA-53551c05-16
0.174

View
O=C1C(=O)N(CCn2nnnc2S(=O)(=O)Cc2ccccc2)c2ccccc21

NAU-LAT-ec9c7557-4
0.173

View
N#Cc1cccnc1SCC(=O)Nc1ccc(Br)cc1F

MAR-TRE-1c920f6f-49
0.173

View
O=C(Cn1cnccc1=O)N1CC2(CCNCC2)c2ccc(Br)cc21

SHA-LIV-041af2c0-4
0.171

View
O=C1C(=O)N(C(=O)c2cc(=O)[nH]c3ccccc23)c2ccccc21

DAR-DIA-53551c05-22
0.170

View
O=C1C(=O)N(c2cccc(CN3CCOCC3)c2)c2cnccc21

MAK-UNK-987948f6-12
0.170

View
O=C(CSc1ccccn1)N(c1ccon1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-20
0.170

View
O=C(CSc1ccccn1)N(c1ncon1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-34
0.170

View
O=C(CN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)Nc1cccnc1

KEI-TRE-d5e2018a-85
0.170

View
O=C(Nc1cncc2ccccc12)[C@@H]1CN(Cc2ccon2)C(=O)c2ccc(Cl)cc21

PET-UNK-37251634-1
0.168

View
O=C(Nc1cncc2ccccc12)C1CN(Cc2ccon2)C(=O)c2ccc(Cl)cc21

PET-UNK-37251634-9
0.168

View
O=C1c2ccc(F)cc2C(=O)N1c1cccnc1

MAR-TRE-74c6519b-26
0.167

View
Cc1cccc(C)c1NC(=O)CN1C(=O)C(=O)c2ccccc21

LOR-NOR-30067bb9-17
0.167

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

DAR-DIA-53551c05-11
0.167

View
O=C(c1ccc(Cn2cc(-c3cccc(Br)c3)c(=O)n(-c3cccnc3)c2=O)cc1)N1CCOCC1

NIM-UNI-534877e5-2
0.164

View
CCCCn1c(=O)[nH]c(O)c(C2=NNC(c3ccc4c(c3)OCO4)C2)c1=O

MAT-POS-b5746674-90
0.164

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CCN1C(=O)[C@@H](CC(=O)NCc2ccc(C)o2)Sc2ncccc21

MAR-TRE-9c797165-53
0.163

View
Cc1ccn2c(=O)cc(CN3C(=O)COc4cccnc43)nc2c1

MAR-TRE-c8530538-85
0.163

View
O=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1cnc2ccccc2c1

MAR-TRE-f6f5f473-83
0.163

View
CCN1C(=O)[C@@H](CC(=O)N2CCN(C)CC2)Sc2ncccc21

MAR-TRE-67513f76-5
0.163

View
O=c1[nH]nc(SCc2cccc(Br)c2)n1C1CC1

KRI-MAR-d2e3ef86-1
0.163

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

DAR-DIA-53551c05-14
0.162

View
O=C1CC(C(=O)Nn2cnc3ccccc32)c2cc(Br)ccc2N1

BAR-COM-0f94fc3d-37
0.162

View
N#Cc1ncn(CC(=O)Nc2ccc(Br)cc2Cl)n1

MAT-POS-e10a589d-4
0.161

View
O=C(CN1N=C(c2ccc(F)cc2)Cn2c(cc3ccccc32)C1=O)N1CCOCC1

DAV-UNK-d94803a2-1
0.161

View
O=C(CSc1nc2ccccc2c(=O)n1Cc1ccco1)Nc1cccnc1Cl

MAR-TRE-4b834d9a-29
0.161

View
O=C1C=CC(=O)N1Cc1ccc2c(c1)OCO2

JOH-UNI-e19b918c-9
0.160

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc(-c3cccc4ncoc34)s2)CC1

NIM-UNI-05f93fcc-12
0.160

View
O=C(CSc1ccccn1)N(c1cncc(=O)[nH]1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-63
0.160

View
C[C@@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(Cc2ccc(Br)cc2)C1=O

MAR-TRE-e86a56b5-78
0.160

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

SEA-TRI-146a67b6-1
0.160

View
COCCn1ccc(Br)cc1=O

MAT-POS-162a9720-13
0.160

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Discussion:

Contributor: Lori Ferrins, Northeastern University - Fri, 10 Jul 2020 00:04:20 +0000