Molecule Details

MAR-LAB-ca4662a6-10 View Submission
O=C(Oc1cncc(Br)c1)c1ccccn1
Molecular Properties
SMILES:
O=C(Oc1cncc(Br)c1)c1ccccn1
MW: 277.97
Fraction sp3: 0.0
HBA: 4
HBD: 0
Rotatable Bonds: 2
TPSA: 52.08
cLogP: 2.46
Covalent Warhead: ✗
Covalent Fragment: ✗

Filter9_metal

aryl bromide

Ester

O=C(Oc1cncc(Br)c1)c1ccccc1P

JON-UIO-d041ac75-3
0.508

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NC(N)(O)c1cccc(C(=O)Oc2cncc(Br)c2)c1

JON-UIO-d041ac75-8
0.463

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O=C(CF)Oc1cncc(Br)c1

JON-UIO-d041ac75-12
0.455

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NNc1cccc(C(=O)Oc2cncc(Br)c2)c1

JON-UIO-d041ac75-4
0.448

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NNNS(=O)(=O)c1cccc(C(=O)Oc2cncc(Br)c2)c1

JON-UIO-d041ac75-11
0.400

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N#Cc1ccccc1COC(=O)c1ccccn1

MAR-TRE-14ce9fd6-87
0.324

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Cc1c(O)cccc1C(=O)Oc1cncc(Cl)c1

GIA-UNK-3883fa4f-2
0.324

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Nc1cncc(OC(=O)c2cccc(N)c2)c1

JON-UIO-56032f80-1
0.324

View
O=C(Oc1cncc(Cl)c1)c1ccco1

OLE-CAR-5b17bec5-1
0.318

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Oc1ccccn1

AAR-POS-0daf6b7e-37
0.312

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O=S(=O)(COc1cncc(Br)c1)NP

JON-UIO-d041ac75-13
0.308

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O=C(Sc1cncc(Br)c1)c1ccccc1

JON-UIO-d041ac75-1
0.303

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O=C(Oc1cncc(Cl)c1)c1cc2ccccc2s1

OLE-CAR-5b17bec5-4
0.303

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O=C(Oc1cncc(Cl)c1)c1cccc(Br)c1P

JON-UIO-25071d63-2
0.293

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O=C(Oc1cncc(Cl)c1)c1cccc(Cl)c1P

JON-UIO-25071d63-5
0.288

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COc1ccc(N(C)C(=O)c2ccccn2)cc1OC

JON-UNI-93996c9d-1
0.288

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O=C(Oc1cncc(F)c1)c1cccc(OBr)c1

JON-UIO-56032f80-4
0.284

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O=C(Oc1cncc(Cl)c1)c1cccc(O)c1

GIA-UNK-3883fa4f-1
0.278

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NC(O)(O)c1ccccc1C(=O)Oc1cncc(Cl)c1

JON-UIO-314afe9d-4
0.276

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NC(N)c1cccc(C(=O)Oc2cncc(F)c2)c1

JON-UIO-56032f80-5
0.276

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Cc1c(P)cccc1C(=O)Oc1cncc(Cl)c1

JON-UIO-e1edb2d8-4
0.276

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O=C(Oc1cncc(Cl)c1)c1cccc2[nH]cnc12

NAU-LAT-356bd3c2-11
0.275

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O=C(Oc1cncc(Cl)c1)c1cccc2[nH]cnc12

JOH-UNI-f0df842c-2
0.275

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

JON-UIO-56032f80-2
0.274

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O=C(Oc1cncc(Cl)c1)c1cc2ccccc2[nH]1

OLE-CAR-5b17bec5-3
0.273

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NC(N)(O)c1cccc(C(=O)Oc2cncc(F)c2)c1

JON-UIO-d041ac75-9
0.273

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O=C(Oc1cncc(Cl)c1)c1cc2ccccc2o1

OLE-CAR-5b17bec5-2
0.273

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Nc1[nH]cc2c(C(=O)Oc3cncc(Cl)c3)cccc12

JON-UIO-314afe9d-3
0.272

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Cn1ccc2c(C(=O)Oc3cncc(Cl)c3)cccc21

NAU-LAT-356bd3c2-4
0.272

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Nc1cccc(C(=O)Oc2cncc(Cl)c2)c1Cl

JON-UIO-25071d63-6
0.270

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O=C(Oc1cncc(Cl)c1)c1cccc2c1=CCC=2

JON-UIO-314afe9d-10
0.269

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O=C(Oc1cncc(Cl)c1)c1cccc(P)c1P

JON-UIO-e1edb2d8-6
0.267

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O=C(Oc1cncc(Cl)c1)c1cccc(P)c1P

JON-UIO-25071d63-3
0.267

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O=C(Oc1cncc(Cl)c1)c1cccc(O)c1F

JON-UIO-e1edb2d8-1
0.267

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O=C(Oc1cncc(Cl)c1)c1cccc(P)c1Cl

JON-UIO-314afe9d-7
0.267

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O=C(Oc1cncc(Cl)c1)c1cccc(P)c1Cl

JON-UIO-e1edb2d8-3
0.267

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COc1cc(C2C(F)CN(C(=O)c3ccccn3)N=S2N)ccc1SC

JON-UNI-93996c9d-9
0.264

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Nc1c(P)cccc1C(=O)Oc1cncc(Cl)c1

JON-UIO-e1edb2d8-2
0.263

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NC(=O)c1cccc(C(=O)Oc2cncc(Cl)c2)c1N

JON-UIO-314afe9d-2
0.263

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O=C(Oc1cncc(Cl)c1)c1cccc2c[nH]cc12

JON-UIO-314afe9d-1
0.263

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O=C(Oc1cncc(Cl)c1)c1cccc2c1=CC(O)C=2

JON-UIO-314afe9d-13
0.263

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O=C(Oc1cncc(Cl)c1)c1cccc2c(N=P)[nH]cc12

JON-UIO-314afe9d-9
0.262

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Nc1c(F)cccc1C(=O)Oc1cncc(Cl)c1

JON-UIO-25071d63-4
0.260

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

JON-UIO-e1edb2d8-9
0.260

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NNc1cccc(C(=O)Oc2cncc(F)c2)c1

JON-UIO-d041ac75-5
0.260

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O=C(Oc1cncc(Cl)c1)c1cccc2c1CCN2

NAU-LAT-356bd3c2-6
0.259

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

JON-UIO-e1edb2d8-5
0.259

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O=C(Oc1cncc(Cl)c1)c1cccc2sccc12

JON-UIO-314afe9d-5
0.259

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O=C(Oc1cncc(Cl)c1)c1cccc2c1CCN2

JOH-UNI-f0df842c-3
0.259

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O=C(c1ccccn1)c1cnn2c(-c3ccncc3)ccnc12

HAO-BIO-c9aafde3-7
0.256

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NC(O)(O)c1[nH]cc2c(C(=O)Oc3cncc(Cl)c3)cccc12

JON-UIO-314afe9d-8
0.256

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O=C(NCc1cccc(NC(=O)c2ccccn2)c1)c1cncnc1

MAR-TRE-92684b97-6
0.256

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O=C(c1ccccn1)N1CC(c2ccc3c(c2)OCO3)C=N1

JON-UNI-93996c9d-3
0.256

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COc1ccc(C2CC(C)=NN2C(=O)c2ccccn2)cc1OC

JON-UNI-93996c9d-12
0.256

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O=C(Oc1cncc(Cl)c1)c1ccc(-c2ccc(Cl)cc2)o1

OLE-CAR-5b17bec5-5
0.253

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CN(P)c1c(P)cccc1C(=O)Oc1cncc(Cl)c1

JON-UIO-e1edb2d8-7
0.253

View
O=C(Oc1cncc(Cl)c1)c1cccc2c(C(=O)O)[nH]cc12

JON-UIO-314afe9d-6
0.253

View
O=C(NC(Cc1ccccn1)c1ccc(Br)cc1)c1cncnc1

MAR-TRE-9d18ae8c-51
0.250

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O=C(Oc1cncc(F)c1)c1cncc(P)c1

JON-UIO-56032f80-8
0.250

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NC(=O)N(Br)c1c(P)cccc1C(=O)Oc1cncc(Cl)c1

JON-UIO-e1edb2d8-8
0.250

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O=C(Oc1cncc(Cl)c1)c1cccc2[nH]ncc12

NAU-LAT-356bd3c2-10
0.250

View
C=C(F)S1=NN(C(=O)c2ccccn2)CC(O)(F)C1c1ccc(SC)c(OC)c1

JON-UNI-93996c9d-8
0.250

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O=C(Oc1cncc(Cl)c1)c1cccc2c1=CNOC=2

JON-UIO-314afe9d-12
0.247

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O=C(Oc1cncc(C(F)(F)F)c1)c1cccc2[nH]ccc12

GIA-UNK-b9c616ea-1
0.247

View
O=C(Oc1cncc(Cl)c1)c1cccc2[nH]c(Cl)cc12

NAU-LAT-356bd3c2-9
0.247

View
C=C(CC)N(C(=O)c1ccccn1)c1ccc(OC)c(OC)c1

JON-UNI-93996c9d-2
0.247

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NC(=O)Oc1c(Br)cccc1C(=O)Sc1cncc(Br)c1

JON-UIO-d041ac75-10
0.247

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O=C(Oc1cncc(Cl)c1)c1cccc2[nH]ccc12

ALP-POS-c59291d4-5
0.247

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O=C(Oc1cncc(Cl)c1)c1cccc2[nH]ccc12

NAU-LAT-356bd3c2-1
0.247

View
O=C(/C=C/c1cnc2ccccc2n1)c1ccccn1

DRV-DNY-ae159ed1-17
0.247

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O=C(Oc1cncc(Cl)c1)c1cccc2[nH]nnc12

JON-UIO-25071d63-1
0.244

View
O=C(Oc1cncc(F)c1)c1cccc2[nH]ccc12

JON-UIO-56032f80-3
0.244

View
O=C(Oc1cncc(Cl)c1)c1cccc2occc12

NAU-LAT-356bd3c2-5
0.244

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CN(C(=O)c1ccccn1)c1ccc2c(c1)OCO2

JON-UNI-93996c9d-5
0.244

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NC1=c2cccc(C(=O)Oc3cncc(Cl)c3)c2=CCN1

JON-UIO-314afe9d-11
0.241

View
O=C(Oc1cncc(Cl)c1)c1cccc2c1ccn2C(=O)CCl

GIA-UNK-b9c616ea-8
0.241

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NNS(=O)(=O)c1c(P)cccc1C(=O)Oc1cncc(Cl)c1

JON-UIO-e1edb2d8-10
0.241

View
COCCn1cc(CCNC(=O)c2cncc(Br)c2)c2cccnc21

MAR-TRE-3159af1a-38
0.240

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COc1ccc(C2CC(C(F)=C(N)N)=NN2C(=O)c2ccccn2)cc1OC

JON-UNI-93996c9d-4
0.239

View
O=C1Nc2cccc(C(=O)Oc3cncc(Cl)c3)c2C1=O

NAU-LAT-356bd3c2-13
0.238

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O=C(Oc1cncc(Cl)c1)c1cccc2[nH]c(=O)ccc12

GIA-UNK-3883fa4f-3
0.238

View
COc1ccc(C2CC(C(Cl)=C(N)N)=NN2C(=O)c2ccccn2)cc1OC

JON-UNI-93996c9d-6
0.237

View
O=C1Cc2c(cccc2C(=O)Oc2cncc(Cl)c2)N1

NAU-LAT-356bd3c2-12
0.235

View
O=C(Cc1ccccc1-c1ccccn1)Nc1cnccc1CO

THO-SYG-cc9e9a11-6
0.235

View
O=C(Oc1cncc(Cl)c1)c1cc(Cl)cc2[nH]ccc12

RYA-UNI-da6d17ea-1
0.235

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Brc1cccnc1

MAK-UNK-2c1752f0-3
0.231

View
O=C(Nc1ccccc1)Nc1cnccc1Oc1cccc(Br)c1

WIL-UNI-5578df48-13
0.230

View
N=C(N)c1cncc(OC(=O)c2cccc3[nH]ccc23)c1

JON-UIO-56032f80-6
0.230

View
O=C(Nc1cccnc1)Oc1ccccc1

SAN-PRS-52b81272-3
0.229

View
NC(=O)[C@H]1CC(Cc2cccnc2)=C[C@H]1c1cccc(Br)c1

DAR-DIA-43a5904b-2
0.227

View
O=C(Oc1cncc(C(C(=O)O)C(=O)O)c1)c1cccc2[nH]ccc12

LUK-UNK-17c446f9-1
0.227

View
O=C(Nc1cncc2ccccc12)Oc1cccc(Cl)c1

ALP-POS-ddb41b15-6
0.226

View
O=C(CCl)N1CCN(c2ccccn2)CC1

SAD-SAT-5b1897b2-3
0.225

View
O=c1c(-c2cccnc2)c[nH]cc1-c1ccccn1

ROM-UNK-ef52a3c9-1
0.224

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NC(=O)c1ccc2[nH]ccc2c1C(=O)Oc1cncc(F)c1

JON-UIO-56032f80-7
0.224

View
Cc1ccncc1NC(=O)Cc1ccccc1-c1ccccn1

THO-SYG-cc9e9a11-2
0.221

View
NC(=O)N1CCN(C(=O)C(O)(F)c2ccccn2)CC1

JON-UIO-066ce08b-2
0.219

View
Clc1ccc(CNc2cccnc2)c(CNc2ccccn2)c1

CAS-DEP-167c18e3-1
0.214

View
Nc1cnc2cncc(Cl)c2c1C(=O)NC(=O)Oc1cncc(Cl)c1

FAW-UNI-22767737-5
0.213

View
N#Cc1ccc(-c2ccccn2)c(CC(=O)Nc2cnccc2CO)c1

THO-SYG-cc9e9a11-8
0.213

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Discussion:

Contributor: Marcos Santana, LaBECFar - Sun, 28 Jun 2020 00:19:54 +0000