Molecule Details

JON-UIO-d041ac75-3 View Submission
O=C(Oc1cncc(Br)c1)c1ccccc1P
Molecular Properties
SMILES:
O=C(Oc1cncc(Br)c1)c1ccccc1P
MW: 308.96
Fraction sp3: 0.0
HBA: 3
HBD: 0
Rotatable Bonds: 2
TPSA: 39.19
cLogP: 2.56
Covalent Warhead: ✗
Covalent Fragment: ✗

phosphite

phosphor

Phosphorus derivatives

Filter9_metal

aryl bromide

Ester

O=C(Oc1cncc(Br)c1)c1ccccn1

MAR-LAB-ca4662a6-10
0.508

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O=C(CF)Oc1cncc(Br)c1

JON-UIO-d041ac75-12
0.439

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

JON-UIO-d041ac75-4
0.435

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

JON-UIO-d041ac75-8
0.429

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

JON-UIO-25071d63-3
0.406

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

JON-UIO-314afe9d-7
0.406

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

JON-UIO-e1edb2d8-3
0.406

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

JON-UIO-e1edb2d8-6
0.406

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

JON-UIO-e1edb2d8-7
0.403

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

JON-UIO-e1edb2d8-2
0.400

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

JON-UIO-e1edb2d8-4
0.394

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

JON-UIO-25071d63-2
0.394

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

JON-UIO-25071d63-5
0.391

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

JON-UIO-d041ac75-11
0.390

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

JON-UIO-e1edb2d8-8
0.372

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

JON-UIO-e1edb2d8-10
0.364

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

JON-UIO-314afe9d-4
0.356

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

JON-UIO-e1edb2d8-5
0.333

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

GIA-UNK-3883fa4f-2
0.333

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

JON-UIO-25071d63-6
0.333

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

JON-UIO-e1edb2d8-1
0.329

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

JON-UIO-314afe9d-2
0.324

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

JON-UIO-25071d63-4
0.320

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

JON-UIO-e1edb2d8-9
0.320

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O=C(Oc1cncc(Cl)c1)c1cccc2sccc12

JON-UIO-314afe9d-5
0.316

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O=C(Oc1cncc(Cl)c1)c1cccc2c1CCN2

JOH-UNI-f0df842c-3
0.316

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O=C(Oc1cncc(Cl)c1)c1cccc2c1CCN2

NAU-LAT-356bd3c2-6
0.316

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

JON-UIO-314afe9d-3
0.312

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

NAU-LAT-356bd3c2-4
0.312

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

JON-UIO-314afe9d-10
0.312

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

NAU-LAT-356bd3c2-13
0.309

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

NAU-LAT-356bd3c2-10
0.308

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

NAU-LAT-356bd3c2-12
0.305

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

NAU-LAT-356bd3c2-9
0.304

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

ALP-POS-c59291d4-5
0.304

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

NAU-LAT-356bd3c2-1
0.304

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

JON-UIO-314afe9d-1
0.304

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

JON-UIO-314afe9d-13
0.304

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

JON-UIO-314afe9d-9
0.301

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

GIA-UNK-b9c616ea-1
0.301

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

JON-UIO-25071d63-1
0.300

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

JON-UIO-56032f80-3
0.300

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O=C(Oc1cncc(Cl)c1)c1cccc2occc12

NAU-LAT-356bd3c2-5
0.300

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

JOH-UNI-f0df842c-2
0.300

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

NAU-LAT-356bd3c2-11
0.300

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

JON-UIO-d041ac75-13
0.299

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

JON-UIO-56032f80-1
0.296

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

GIA-UNK-b9c616ea-8
0.294

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

LUK-UNK-17c446f9-1
0.294

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

JON-UIO-314afe9d-8
0.294

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

JON-UIO-314afe9d-6
0.293

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

GIA-UNK-3883fa4f-3
0.293

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

OLE-CAR-5b17bec5-1
0.290

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

JON-UIO-314afe9d-12
0.286

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

JON-UIO-56032f80-6
0.282

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

JON-UIO-314afe9d-11
0.279

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

JON-UIO-56032f80-8
0.278

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

JON-UIO-56032f80-4
0.276

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O=C(Sc1cncc(Br)c1)c1ccccc1

JON-UIO-d041ac75-1
0.275

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

RYA-UNI-da6d17ea-1
0.275

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

JON-UIO-d041ac75-10
0.272

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

GIA-UNK-3883fa4f-1
0.270

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

JON-UIO-56032f80-5
0.269

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

JON-UIO-56032f80-2
0.267

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

OLE-CAR-5b17bec5-3
0.266

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O=C(Oc1cncc(Cl)c1)c1cc2ccccc2o1

OLE-CAR-5b17bec5-2
0.266

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O=C(Oc1cncc(Cl)c1)c1cc2ccccc2s1

OLE-CAR-5b17bec5-4
0.263

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

JON-UIO-d041ac75-5
0.253

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

JON-UIO-d041ac75-9
0.250

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

JON-UIO-56032f80-7
0.247

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

OLE-CAR-5b17bec5-5
0.247

View
O=C(Oc1cnnc(Cl)c1)c1cccc2[nH]ccc12

RYA-MOD-343ecd80-2
0.235

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O=C(Oc1cncc2ccccc12)c1cccc2[nH]ccc12

NAU-LAT-356bd3c2-7
0.230

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Nc1cc2cccc(C(=O)Sc3cncc(Br)c3)c2c(N)n1

JON-UIO-d041ac75-7
0.230

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COc1ccc(C(=O)c2ccccc2O)c(O)c1

MAR-UCB-195bc32d-37
0.211

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O=C(Nc1ccccc1)Nc1cnccc1Oc1cccc(Br)c1

WIL-UNI-5578df48-13
0.211

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

MAR-TRE-3159af1a-38
0.210

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

DAR-DIA-43a5904b-2
0.209

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O=C(NC(CO)C(=O)O)c1cncc(O)c1

MAR-TRE-fd17a9b8-75
0.208

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O=C(Oc1cncc(Cl)c1)c1cc(C(=O)C2COc3ccc(Cl)cc3C2)cc2[nH]ccc12

AMY-UNI-96aa4547-1
0.207

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CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cncc(OC(=O)c3ccc(S(N)(=O)=O)cc3)c2)c1

MAK-UNK-de9577cf-17
0.207

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COC(=O)C(NC(=O)c1cncnc1)c1ccc2ccccc2c1

MAR-TRE-9d18ae8c-60
0.207

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

ALP-POS-ddb41b15-6
0.207

View
O=C(Nc1cccnc1)Oc1ccccc1

SAN-PRS-52b81272-3
0.205

View
O=C(NC(C(=O)O)c1ccc2ccccc2c1)c1cncnc1

MAR-TRE-9d18ae8c-28
0.205

View
CC(=O)Nc1cncc(CCNC(=O)c2ccccc2F)c1C

DOU-UNK-b5326f8f-2
0.205

View
O=C(c1cncc(Br)c1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-86
0.203

View
COC(=O)C(NC(=O)c1cncnc1)c1cccc(Br)c1

MAR-TRE-4f781e27-45
0.202

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Brc1cccnc1

MAK-UNK-2c1752f0-3
0.200

View
O=C(NC(C(=O)O)c1cccc(Br)c1)c1cncnc1

MAR-TRE-92684b97-35
0.200

View
CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1

AAR-POS-dddeddbf-4
0.200

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O=C(Nc1cnc2ccnn2c1)c1cc(Br)cn2ccnc12

WIL-UNI-2a57d06c-46
0.200

View
Cc1noc(CC(NC(=O)NC(c2cncc(Br)c2)C2CC2)c2ccccc2)n1

BAR-COM-4e090d3a-46
0.198

View
O=C(Oc1cc(Cl)cnc1C(F)F)c1cccc2[nH]ccc12

JOH-UNI-f0df842c-1
0.198

View
CNC(=O)COc1ccccc1C(=O)Nc1cccnc1

KEI-TRE-d5e2018a-44
0.198

View
N#CC(NC(=O)c1cncnc1)c1ccccc1Br

MAR-TRE-92684b97-99
0.198

View
Cc1cncc(NC(=O)Cc2cccc(Cl)c2)c1

EDG-MED-0da5ad92-12
0.198

View
C=CC(=O)NCc1cc2ccccc2cn1

LON-WEI-af038623-2
0.197

View
O=C(Cc1cncc2ccccc12)Nc1cccc(Oc2cccnc2)c1

ERI-UCB-ce40166b-4
0.196

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)(C)C)c1cncc(Br)c1

LON-WEI-adc59df6-54
0.196

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Discussion:

Contributor: Jonas Verhellen, UiO - Wed, 19 Aug 2020 21:23:19 +0000