Molecule Details

DAR-DIA-5d6f1b43-18 View Submission
CN1CCN(c2cc(-c3cncc4ccccc34)c(=O)n(-c3cccc(Cl)c3)c2)CC1
Molecular Properties
SMILES:
CN1CCN(c2cc(-c3cncc4ccccc34)c(=O)n(-c3cccc(Cl)c3)c2)CC1
MW: 430.16
Fraction sp3: 0.2
HBA: 5
HBD: 0
Rotatable Bonds: 3
TPSA: 41.37
cLogP: 4.46
Covalent Warhead: ✗
Covalent Fragment: ✗

O=C(Cc1cccc(Cl)c1)Nc1cncc2ccccc12

ADA-UCB-6c2cb422-1

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Cc1ccncc1N1CCN(c2cccc(Cl)c2)C1=O

JAG-UCB-cedd89ab-1

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O=C1N(c2ccccc2)CCCN1c1cccnc1

DAR-DIA-fc970077-6

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CC(=O)N1CCN(c2cc(-c3cncc4ccccc34)c(=O)n(-c3cccc(Cl)c3)c2)CC1

DAR-DIA-5d6f1b43-20
0.807

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Cc1cc(C)n(-c2cc(-c3cncc4ccccc34)c(=O)n(-c3cccc(Cl)c3)c2)n1

DAR-DIA-5d6f1b43-23
0.670

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Cc1c(N2CCN(C)CC2)cc(-c2cncc3ccccc23)c(=O)n1-c1cccc(Cl)c1

DAR-DIA-5d6f1b43-17
0.585

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

DAR-DIA-5d6f1b43-26
0.585

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O=c1c(-c2cncc3ccccc23)cc(C2CCCCC2)cn1-c1cccc(Cl)c1

DAR-DIA-5d6f1b43-22
0.574

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

DAR-DIA-5d6f1b43-2
0.547

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CNc1nccc(-c2cc(-c3cncc4ccccc34)c(=O)n(-c3cccc(Cl)c3)c2)n1

DAR-DIA-5d6f1b43-28
0.529

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O=c1c(-c2cncc3ccccc23)cc(-c2ccnc(NC3CC3)n2)cn1-c1cccc(Cl)c1

DAR-DIA-5d6f1b43-30
0.514

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Cc1nn(C)cc1-c1cn(-c2cccc(Cl)c2)c(=O)c(-c2cncc3ccccc23)c1C

DAR-DIA-5d6f1b43-25
0.485

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Cc1c(-c2ccccc2)cc(-c2cncc3ccccc23)c(=O)n1-c1cccc(Cl)c1

DAR-DIA-5d6f1b43-14
0.485

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Cc1ccccc1-c1cn(-c2cccc(Cl)c2)c(=O)c(-c2cncc3ccccc23)c1C

DAR-DIA-5d6f1b43-31
0.480

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Cc1c(-c2ccccc2Cl)cn(-c2cccc(Cl)c2)c(=O)c1-c1cncc2ccccc12

DAR-DIA-5d6f1b43-32
0.480

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Cc1c(-c2ccncc2)cc(-c2cncc3ccccc23)c(=O)n1-c1cccc(Cl)c1

DAR-DIA-5d6f1b43-15
0.480

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CC(=O)N1CCN(c2cc(-c3cncc4ccccc34)c(=O)n(-c3cccc(Cl)c3)c2C)CC1

DAR-DIA-5d6f1b43-19
0.476

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

DAR-DIA-5d6f1b43-33
0.466

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

DAR-DIA-5d6f1b43-24
0.462

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Cc1ccccc1-c1cc(-c2cncc3ccccc23)c(=O)n(-c2cccc(Cl)c2)c1C

DAR-DIA-5d6f1b43-16
0.460

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

DAR-DIA-5d6f1b43-9
0.457

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Cc1c(C2CCCCC2)cc(-c2cncc3ccccc23)c(=O)n1-c1cccc(Cl)c1

DAR-DIA-5d6f1b43-21
0.447

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CNc1nccc(-c2cn(-c3cccc(Cl)c3)c(=O)c(-c3cncc4ccccc34)c2C)n1

DAR-DIA-5d6f1b43-27
0.432

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Cc1c(-c2ccnc(NC3CC3)n2)cn(-c2cccc(Cl)c2)c(=O)c1-c1cncc2ccccc12

DAR-DIA-5d6f1b43-29
0.431

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

PET-UNK-b870596d-2
0.427

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O=C1C(c2cncc3ccccc23)=CCN1c1cccc(Cl)c1

PET-UNK-b870596d-1
0.421

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O=C(c1cncc2ccccc12)N1CCN(c2cccc(Cl)c2)CC1

MAT-POS-54c4bf04-3
0.392

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

PET-UNK-4dc48bbe-4
0.370

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Cc1ccncc1-c1cc(C#N)cn(-c2cccc(Cl)c2)c1=O

ADA-UCB-6c2cb422-6
0.364

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O=C1N(c2cccc(Cl)c2)CCN1c1cncc2ccccc12

PET-UNK-7be94445-2
0.361

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O=C(c1cncc2ccccc12)C1CCN(c2cccc(Cl)c2)CC1

MIC-UNK-c5a20098-1
0.360

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

DAR-DIA-5d6f1b43-7
0.360

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O=C1N(c2cccc(Cl)c2)CCCN1c1cncc2ccccc12

PET-UNK-7be94445-1
0.354

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

VLA-UCB-1dbca3b4-3
0.354

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

VLA-UCB-1dbca3b4-13
0.353

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

MAT-POS-24589f88-14
0.346

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O=C(c1cncc2ccccc12)C(F)(F)C1CN(c2cccc(Cl)c2)C1

MIC-UNK-c5a20098-2
0.346

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

BEN-DND-d1eb1f41-7
0.346

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CC1CN(C(=O)c2cncc3ccccc23)CC(=O)N1c1cccc(Cl)c1

ERI-UCB-d6de1f3c-7
0.346

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

DAR-DIA-5d6f1b43-1
0.343

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

DAR-DIA-0f7b7cd9-7
0.340

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

PET-UNK-94460c07-1
0.340

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O=C1CN[C@@H](c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-689df078-3
0.337

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O=C(c1cncc2ccccc12)N1CCN(c2cccc(Cl)c2)C(=O)C1

ERI-UCB-d6de1f3c-2
0.330

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

DAR-DIA-5d6f1b43-10
0.327

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O=c1sn(-c2cncc3ccccc23)c(=O)n1-c1cccc(Cl)c1

DAR-DIA-0f7b7cd9-6
0.327

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CC(=O)N1CCC2C(CC(c3cncc4ccccc34)C(=O)N2c2cccc(Cl)c2)C1

MIC-UNK-9582b2c5-2
0.325

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O=C(c1cncc2ccccc12)C(F)(F)CC1CN(c2cccc(Cl)c2)C1

MIC-UNK-c5a20098-3
0.324

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

DAR-DIA-b80f1cd7-2
0.321

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O=C1N(c2cccc(Cl)c2)CC2(CCCCC2)CN1c1cncc2ccccc12

DAR-DIA-5d6f1b43-12
0.321

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O=C1C(c2cccc(Cl)c2)CCCN1c1cncc2ccccc12

PET-UNK-c9c1e0d8-3
0.321

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

DAR-DIA-5d6f1b43-11
0.321

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COC1(c2cccc(Cl)c2)CCN(c2cncc3ccccc23)C1=O

ALP-UNI-dbb9503d-1
0.318

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CC(=O)N1CCC2C(C1)CN(c1cncc3ccccc13)C(=O)N2c1cccc(Cl)c1

MIC-UNK-9582b2c5-3
0.316

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

DAR-DIA-5d6f1b43-3
0.314

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

DAR-DIA-0f7b7cd9-5
0.314

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CN(c1cccc(Cl)c1)c1c(Nc2cncc3ccccc23)c(=O)c1=O

DAR-DIA-2964957d-9
0.314

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CN1C[C@H](C#N)N(c2cncc3ccccc23)C(=O)[C@@H]1c1cccc(Cl)c1

PET-UNK-194f9da3-2
0.312

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

DAR-DIA-53551c05-12
0.312

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CN1C[C@@H](c2cccc(Cl)c2)C(=O)N(c2cncc3ccccc23)C1=O

PET-UNK-7a31b064-1
0.312

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O=C1N(c2cncc3ccccc23)CCCC1(O)c1cccc(Cl)c1

EDJ-MED-96f6b92c-1
0.312

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

DAR-DIA-5d6f1b43-8
0.311

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CC(=O)N1CCC2(CC1)CN(C(=O)c1cncc3ccccc13)CC(=O)N2c1cccc(Cl)c1

MIC-UNK-02d7a284-1
0.310

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CN1Cc2ccc(Cl)cc2[C@@]2(CC(=O)N(c3cncc4ccccc34)C2=O)C1

JOH-MSK-51c67e7d-2
0.310

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CN1Cc2ccc(Cl)cc2[C@]2(CC(=O)N(c3cncc4ccccc34)C2=O)C1

JOH-MSK-51c67e7d-1
0.310

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

PET-UNK-94460c07-2
0.309

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CN1CC(=O)N(c2cncc3ccccc23)C(=O)[C@@H]1c1cccc(Cl)c1

PET-UNK-689df078-4
0.308

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

PET-UNK-e8933450-1
0.308

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

DAR-DIA-5d6f1b43-5
0.308

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O=C1C(c2cncc3ccccc23)=CCCC12CCOc1ccc(Cl)cc12

NIR-THE-1e03c142-1
0.307

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CC(=O)N1CCC(N(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)CC1

MIC-UNK-cdc2493e-17
0.306

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COC1(c2cccc(Cl)c2)CCCN(c2cncc3ccccc23)C1=O

ALP-UNI-dbb9503d-2
0.306

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O=C1NCC(c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

VLA-UCB-1dbca3b4-18
0.306

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O=C1NC[C@@H](c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-abc197b8-1
0.306

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CN1CCN(S(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CC1

LUO-POS-ed2cfb03-1
0.303

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CC(=O)NCC1CN(C(=O)c2cncc3ccccc23)CC(=O)N1c1cccc(Cl)c1

MIC-UNK-02d7a284-3
0.303

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CN1CCN(C(=O)Cc2cncc3ccccc23)CC1

MIC-UNK-a28eba03-2
0.302

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O=C1[C@@H](c2cccc(Cl)c2)CCN1c1cncc2ccccc12

EDG-MED-5d232de5-7
0.302

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O=C1C(c2cccc(Cl)c2)CCN1c1cncc2ccccc12

GIA-UNK-80c9bc96-1
0.302

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O=C1C(c2cccc(Cl)c2)CCN1c1cncc2ccccc12

PET-UNK-c9c1e0d8-4
0.302

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O=C1[C@H](c2cccc(Cl)c2)CCN1c1cncc2ccccc12

EDG-MED-5d232de5-8
0.302

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O=C1N(c2cncc3ccccc23)CC[C@]1(O)c1cccc(Cl)c1

MAT-POS-8695a11f-3
0.302

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O=C1N(c2cncc3ccccc23)CC[C@@]1(O)c1cccc(Cl)c1

MAT-POS-8695a11f-1
0.302

View
O=C1N(c2cncc3ccccc23)CCC1(O)c1cccc(Cl)c1

MAT-POS-d8472c4f-1
0.302

View
O=C1N(c2cncc3ccccc23)C(=O)C2(CCOCC2)N1Cc1cccc(Cl)c1

DAR-DIA-b80f1cd7-13
0.302

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CC(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

EDJ-MED-2791eece-2
0.301

View
CC(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

EDJ-MED-b774e9fe-1
0.301

View
CC1(C(=O)Nc2cncc3ccccc23)NCCc2ccc(Cl)cc21

MAT-POS-fb82b63d-2
0.300

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O=C1N(c2cncc3ccccc23)C(=O)C2(CCNCC2)N1Cc1cccc(Cl)c1

DAR-DIA-b80f1cd7-14
0.299

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O=C1N(c2cncc3ccccc23)C(=O)C2(CCOC2)N1Cc1cccc(Cl)c1

DAR-DIA-b80f1cd7-11
0.299

View
O=C1C[C@]2(CNCc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

JOH-MSK-1f2dff76-4
0.298

View
O=C1C[C@@]2(CNCc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

JOH-MSK-1f2dff76-3
0.298

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CC(=O)N1CCC(N(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)C1

MIC-UNK-cdc2493e-18
0.298

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Cn1cc(CN(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)nn1

MIC-UNK-bcd487e9-9
0.298

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CCC(=O)N1CCC2(CC1)CN(C(=O)c1cncc3ccccc13)CC(=O)N2c1cccc(Cl)c1

MIC-UNK-02d7a284-2
0.298

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CC1(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2CNS1(=O)=O

LUO-POS-433ce175-1
0.297

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O=C(Nc1cncc2ccccc12)N(CCn1cnnc1)c1cccc(Cl)c1

MIC-UNK-cdc2493e-23
0.297

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O=C(Cc1cncc2ccccc12)Nc1cccc(Cl)c1

PET-UNK-8922bd3c-1
0.297

View
O=C1N(c2cncc3ccccc23)C(=O)C2(CCNC2)N1Cc1cccc(Cl)c1

DAR-DIA-b80f1cd7-12
0.297

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

DAR-DIA-5d6f1b43-4
0.296

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O=C1CN(Cc2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

DAR-DIA-b80f1cd7-1
0.296

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CN1CCN(S(=O)(=O)N2CCc3ccc(Cl)cc3C2C(=O)Nc2cncc3ccccc23)CC1

EDJ-MED-487c5e9f-10
0.295

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C[C@H]1COc2c(cc(Cl)cc2N2CCN(C)CC2)[C@@H]1C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-22
0.295

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Discussion:

Contributor: Daren Fearon, Diamond Light Source Ltd - Wed, 07 Oct 2020 00:24:37 +0000