Molecule Details

AMY-UNI-96aa4547-1 View Submission
O=C(Oc1cncc(Cl)c1)c1cc(C(=O)C2COc3ccc(Cl)cc3C2)cc2[nH]ccc12
Molecular Properties
SMILES:
O=C(Oc1cncc(Cl)c1)c1cc(C(=O)C2COc3ccc(Cl)cc3C2)cc2[nH]ccc12
MW: 466.05
Fraction sp3: 0.12
HBA: 5
HBD: 1
Rotatable Bonds: 4
TPSA: 81.28
cLogP: 5.52
Covalent Warhead: ✗
Covalent Fragment: ✗

Ketone

Ester

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

ALP-POS-c59291d4-5

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O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2ccc(Cl)cc21

MAT-POS-b3e365b9-1

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O=C(COc1cncc(Cl)c1)c1cc(C(=O)C2COc3ccc(Cl)cc3C2)cc2[nH]ccc12

AMY-UNI-cb2a69e8-1
0.712

View
O=C(Oc1cncc(Cl)c1)c1cc(NC2COc3ccc(Cl)cc3C2)cc2[nH]ccc12

AMY-UNI-82e4a3e2-1
0.630

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

RYA-UNI-da6d17ea-1
0.495

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O=C(COc1cncc(Cl)c1)c1cc(C2COc3ccc(Cl)cc3C2)cc2[nH]ccc12

AMY-UNI-fde3583d-1
0.458

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

ALP-POS-c59291d4-5
0.444

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

NAU-LAT-356bd3c2-1
0.444

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O=C(COc1cncc(Cl)c1)c1cc(NC2COc3ccc(Cl)cc3C2)cc2[nH]ccc12

AMY-UNI-8c1f2a42-1
0.440

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

JON-UIO-25071d63-6
0.360

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

JON-UIO-314afe9d-7
0.356

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

JON-UIO-e1edb2d8-3
0.356

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O=C(Nc1cncc2ccccc12)[C@@H]1COc2ccc(Cl)cc2C1

EDJ-MED-e4b030d8-12
0.353

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O=C(Nc1cncc2ccccc12)[C@H]1COc2ccc(Cl)cc2C1

MAT-POS-8e4737f4-2
0.353

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

JON-UIO-25071d63-4
0.350

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O=C(Nn1cnc2ccccc2c1=O)C1COc2ccc(Cl)cc2C1

UNK-UNK-2ede4078-25
0.347

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O=C(Nn1cnc2ccccc2c1=O)C1COc2ccc(Cl)cc2C1

KRI-MAR-d2e3ef86-19
0.347

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

JON-UIO-314afe9d-9
0.345

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

JON-UIO-e1edb2d8-1
0.343

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

JON-UIO-314afe9d-3
0.343

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

JON-UIO-56032f80-6
0.342

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

NAU-LAT-356bd3c2-10
0.340

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

JON-UIO-314afe9d-6
0.339

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

JON-UIO-314afe9d-1
0.336

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

JON-UIO-25071d63-5
0.333

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O=C(Oc1cncc(Cl)c1)c1cccc2c1CCN2

JOH-UNI-f0df842c-3
0.333

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

JOH-UNI-f0df842c-2
0.333

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O=C(Oc1cncc(Cl)c1)c1cccc2c1CCN2

NAU-LAT-356bd3c2-6
0.333

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

NAU-LAT-356bd3c2-11
0.333

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

GIA-UNK-b9c616ea-8
0.327

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

GIA-UNK-3883fa4f-3
0.327

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

JON-UIO-e1edb2d8-2
0.327

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

JON-UIO-314afe9d-2
0.327

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

NAU-LAT-356bd3c2-12
0.324

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

NAU-LAT-356bd3c2-9
0.324

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

JON-UIO-314afe9d-13
0.324

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

JON-UIO-e1edb2d8-4
0.324

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

JON-UIO-e1edb2d8-9
0.324

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

JON-UIO-25071d63-2
0.324

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O=C(Nc1cccc2cccnc12)C1COc2ccc(Cl)cc2C1

UNK-UNK-2ede4078-26
0.322

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

GIA-UNK-b9c616ea-1
0.321

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

JON-UIO-25071d63-1
0.321

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

JON-UIO-56032f80-3
0.321

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O=C(Oc1cncc(Cl)c1)c1cccc2occc12

NAU-LAT-356bd3c2-5
0.321

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

GIA-UNK-3883fa4f-2
0.320

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

NAU-LAT-356bd3c2-4
0.318

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

JON-UIO-e1edb2d8-7
0.318

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

JON-UIO-314afe9d-10
0.318

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

JON-UIO-e1edb2d8-6
0.317

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

JON-UIO-25071d63-3
0.317

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CC(C)n1ncc2cc(NC(=O)C3COc4ccc(Cl)cc4C3)cnc21

UNK-UNK-2ede4078-71
0.317

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O=C(Oc1cncc(Cl)c1)c1ccco1

OLE-CAR-5b17bec5-1
0.316

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

LUK-UNK-17c446f9-1
0.316

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

JON-UIO-314afe9d-8
0.316

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

GIA-UNK-3883fa4f-1
0.314

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

JON-UIO-314afe9d-4
0.311

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O=C(Nc1nncn1C1CC1)C1COc2ccc(Cl)cc2C1

NAU-LAT-8502cac5-3
0.310

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

JON-UIO-314afe9d-12
0.310

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

JON-UIO-e1edb2d8-5
0.309

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O=C(Oc1cncc(Cl)c1)c1cccc2sccc12

JON-UIO-314afe9d-5
0.309

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CCN1CCN(c2ccccc2NC(=O)C2COc3ccc(Cl)cc3C2)CC1

UNK-UNK-2ede4078-27
0.309

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

OLE-CAR-5b17bec5-3
0.308

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O=C(Oc1cncc(Cl)c1)c1cc2ccccc2o1

OLE-CAR-5b17bec5-2
0.308

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

RYA-MOD-343ecd80-2
0.306

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O=C(Nc1cncc(Cl)c1)c1cccc2[nH]ccc12

NAU-LAT-356bd3c2-2
0.306

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

OLE-CAR-5b17bec5-5
0.306

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

JON-UIO-314afe9d-11
0.304

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

NAU-LAT-356bd3c2-13
0.304

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

JON-UIO-e1edb2d8-8
0.301

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O=C(Oc1cc(F)cc(Cl)c1)c1cccc2[nH]ccc12

GIA-UNK-b9c616ea-6
0.297

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O=C(NCc1cn(Cc2ccccc2)nc1-c1ccccc1)C1COc2ccc(Cl)cc2C1

UNK-UNK-2ede4078-65
0.295

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

JON-UIO-e1edb2d8-10
0.295

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O=C(Oc1cncc(Cl)c1)c1cc2ccccc2s1

OLE-CAR-5b17bec5-4
0.294

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CN(C(=O)c1cccc2[nH]ccc12)c1cncc(Cl)c1

NAU-LAT-356bd3c2-3
0.288

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

JOH-UNI-f0df842c-1
0.274

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O=C(Oc1cc(Cl)cc2[nH]ncc12)c1cccc2[nH]ccc12

RYA-MOD-343ecd80-3
0.271

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O=C(c1cccc2[nH]ccc12)C(F)c1cncc(Cl)c1

JOH-UNI-0304dea8-2
0.263

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O=C(c1cccc2[nH]ccc12)C(F)(F)c1cncc(Cl)c1

JOH-UNI-0304dea8-1
0.261

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O=C(Oc1cnc(Cl)s1)c1cccc2[nH]ccc12

JOH-UNI-6fc75a7c-2
0.257

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O=C(c1cccc2[nH]ccc12)C(c1cncc(Cl)c1)C(F)(F)F

JOH-UNI-7a6e29a5-5
0.256

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NS(=O)(=O)c1ccc2c(c1)CC(C(=O)Nc1cccnc1)CO2

MAR-TRE-2fd8122f-59
0.254

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CN(C(=O)Oc1cncc(Cl)c1)C1=CC2NCC3CC(C)(C)OC3C2N=C1N

FAW-UNI-22767737-3
0.254

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CC1COc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

MAT-POS-8a69d52e-4
0.252

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C[C@H]1COc2ccc(Cl)cc2[C@H]1C(=O)Nc1cncc2ccccc12

ADA-UCB-dc2b944c-14
0.252

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C[C@@H]1COc2ccc(Cl)cc2[C@H]1C(=O)Nc1cncc2ccccc12

BRU-THA-01b12488-1
0.252

View
C[C@@H]1COc2ccc(Cl)cc2[C@H]1C(=O)Nc1cncc2ccccc12

ADA-UCB-dc2b944c-13
0.252

View
C[C@@H]1COc2ccc(Cl)cc2[C@H]1C(=O)Nc1cncc2ccccc12

MAT-POS-8a69d52e-6
0.252

View
C[C@H]1COc2ccc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12

EDJ-MED-e4b030d8-11
0.252

View
C[C@H]1COc2ccc(Cl)cc2[C@H]1C(=O)Nc1cncc2ccccc12

MAT-POS-8a69d52e-5
0.252

View
C[C@@H]1COc2ccc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12

MAT-POS-8a69d52e-7
0.252

View
CO[C@@]1(C(=O)Nc2cncc3[nH]ccc23)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-31
0.252

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O=C(c1cncc2ccccc12)N1CCOc2ccc(Cl)cc2C1

VLA-UNK-58704097-1
0.250

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Clc1cncc(OCc2cccc3[nH]ccc23)c1

GIA-UNK-b9c616ea-2
0.250

View
CN(C(=O)c1cncc(Cl)c1)c1cccc2[nH]ccc12

GIA-UNK-b9c616ea-5
0.250

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Clc1cncc(OCc2cccc3[nH]ccc23)c1

RYA-MOD-343ecd80-1
0.250

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

JON-UIO-56032f80-7
0.248

View
O=C(NCc1cc[nH]n1)[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

VLA-UCB-34f3ed0c-3
0.246

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NC1=NC2NC=CC2C=C1NC(=O)Oc1cncc(Cl)c1

FAW-UNI-22767737-1
0.246

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O=C(Oc1cncc2ccccc12)c1cccc2[nH]ccc12

NAU-LAT-356bd3c2-7
0.246

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O=C(Nc1cccc2[nH]ccc12)c1cncc(Cl)c1

GIA-UNK-b9c616ea-4
0.246

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O=C(Oc1scnc1Cl)c1cccc2[nH]ccc12

JOH-UNI-6fc75a7c-5
0.246

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O=C(Nc1ccnc2ccncc12)C1COc2ccc(F)cc2C1

UNK-UNK-2ede4078-5
0.242

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Discussion:

Contributor: Amy Knowles, University of Leeds - Mon, 15 Mar 2021 16:30:25 +0000