Molecule Details

DAV-CRI-25b90884-2 View Submission
CC(=O)NC(/C=C/C(NC(=O)CCl)c1cccc(Cl)c1)c1ccc(O)cc1
Molecular Properties
SMILES:
CC(=O)NC(/C=C/C(NC(=O)CCl)c1cccc(Cl)c1)c1ccc(O)cc1
MW: 407.297
Fraction sp3: 0.2
HBA: 3
HBD: 3
Rotatable Bonds: 7
TPSA: 78.43
cLogP: 3.8753
Covalent Warhead: ✔️
Covalent Fragment: ✔️

isolated alkene

CC(=O)NC(Cc1ccc(O)cc1)C(=O)NCC#CBr

AAR-POS-d2a4d1df-16

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CC(NC(=O)CCl)c1cccc(Cl)c1

AAR-POS-0daf6b7e-10

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CC(=O)NC(CCC(NC(=O)CCl)c1cccc(Cl)c1)c1ccc(O)cc1

DAV-CRI-25b90884-1
0.506

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CC(=O)NC(C#CC(NC(=O)CCl)c1cccc(Cl)c1)c1ccc(O)cc1

DAV-CRI-25b90884-3
0.500

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CC(=O)NC(C(=O)NC(NC(=O)CCl)c1cccc(Cl)c1)c1ccc(O)cc1

DAV-CRI-25b90884-4
0.494

View
CC(NC(=O)CCl)c1cccc(Cl)c1

AAR-POS-0daf6b7e-10
0.414

View
O=C(CCl)NC(CO)c1cccc(Cl)c1

DAV-CRI-3edb475e-4
0.394

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CN(C)CC(NC(=O)CCl)c1cccc(Cl)c1

DAV-CRI-3edb475e-5
0.382

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CS(=O)(=O)NCC(NC(=O)CCl)c1cccc(Cl)c1

JOK-SYG-a0b0bf84-1
0.362

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCc1cccc(Cl)c1

NIC-BIO-a68395b7-4
0.353

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O=C(CCl)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-45
0.342

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CC(=O)NC(CNS(C)(=O)=O)c1cccc(Cl)c1

WIL-LEE-1f71e281-7
0.342

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CC(=O)NC(Cc1ccc(O)cc1)C(=O)Nc1cccc(Cl)c1

TRY-UNI-9f475305-11
0.341

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CC(NC(=O)CCl)c1cc(O)cc(Cl)c1

DAV-CRI-3edb475e-2
0.320

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CC(=O)NC(c1cccc(Cl)c1)N1CCOCC1

WIL-LEE-1f71e281-4
0.313

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CC(=O)NC(c1cccc(Cl)c1)c1nnc(C)s1

WIL-LEE-1f71e281-3
0.313

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C[C@H](O)c1cccc(Cl)c1

JOH-IMS-1436231f-5
0.308

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

MED-COV-4280ac29-6
0.300

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC(c1ccccc1)N1CCN(C(=O)CCl)CC1

NIM-UNI-ed9fc491-3
0.296

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CC(=O)C(Cc1ccccc1)NC(=O)CCl

MAK-UNK-f983951f-22
0.289

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-63
0.284

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-fffca54f-96
0.284

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CC(NC(=O)CCl)c1ccc(O)c(Cl)c1

DAV-CRI-3edb475e-1
0.282

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CC(NC(=O)CCl)c1cc(F)cc(Cl)c1

DAV-CRI-3edb475e-6
0.282

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Cc1cccc([C@H](c2cccc(Cl)c2)N2CCN(C(=O)CCl)CC2)c1

MED-COV-4280ac29-7
0.281

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CC(NC(=O)CCl)c1cc(Cl)cc(-c2ccc(S(N)(=O)=O)c(O)c2)c1

DAV-CRI-14a23e73-2
0.280

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCc1ccc(Cl)cc1

NIC-BIO-a68395b7-3
0.279

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC(CN1CCN(C(=O)CCl)CC1)c1ccccc1

NIM-UNI-ed9fc491-4
0.279

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CC(NC(=O)CCl)c1cc(Cl)ccc1O

DAV-CRI-3edb475e-3
0.278

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CC(=O)N[C@@H](Cc1ccc(O)c(F)c1)C(=O)NCc1cccc(Cl)c1

NIC-BIO-7d400292-3
0.274

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O=C(CCl)N1CCN([C@H](c2ccc(Cl)cc2)c2cccc(Cl)c2)CC1

MED-COV-4280ac29-18
0.273

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CC(=O)N[C@@H]1CN(C(=O)CCl)CCN1Cc1cccc(Cl)c1

SAD-SAT-c989feaa-3
0.272

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Cc1nnc(NC(=O)Cc2cccc(Cl)c2)n1C

JAG-UCB-a3ef7265-15
0.271

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Cn1cncc1NC(=O)Cc1cccc(Cl)c1

PET-UNK-8df914d1-4
0.271

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Cn1nnc(NC(=O)Cc2cccc(Cl)c2)n1

VLA-UNK-411a133b-1
0.271

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O=C(CCl)N1CC2CC1CN2C(c1cccc(Cl)c1)c1cccc(Cl)c1

MAK-UNK-10799360-36
0.270

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CC(=O)NC(Cc1ccc(O)cc1)C(=O)Nc1cccc(C#N)c1

TRY-UNI-9f475305-10
0.269

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cc(O)ccc12

MAT-POS-bb423b95-8
0.269

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O=C(Cc1cccc(Cl)c1)Nc1ccns1

PET-UNK-158bee2a-2
0.268

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Cc1nnn(C)c1NC(=O)Cc1cccc(Cl)c1

EDJ-MED-49816e9b-5
0.267

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

EDG-MED-0da5ad92-12
0.267

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CC(=O)NC(C(=O)NCC#CBr)C(c1ccc(O)cc1)S(=O)(=O)NCCc1ccccc1

MAK-UNK-c44f4be0-5
0.267

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CCC(C(=O)Nc1cnncc1C)c1cccc(Cl)c1

JAN-GHE-83b26c96-1
0.267

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Cc1ccncc1NC(=O)C(CO)c1cccc(Cl)c1

EDG-MED-0da5ad92-5
0.267

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CC(=O)NC(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

EDJ-MED-cf4b0d25-4
0.265

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Cc1ccnnc1NC(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-15
0.264

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC(CN1CC2CC1CN2C(=O)CCl)c1ccccc1

MAK-UNK-10799360-26
0.264

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CC[C@H](c1cccc(Cl)c1)[C@H](O)N(C)C

JOH-IMS-1436231f-3
0.263

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O=C(CCl)N1CC2CC1CN2[C@H](c1ccc(Cl)cc1)c1cccc(Cl)c1

MAK-UNK-ec98eaf6-6
0.263

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O

MAR-TRE-e86a56b5-58
0.263

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CC(=O)Nc1ccc(C(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)cc1

MIC-UNK-d36ab305-1
0.262

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O=C(CCl)N1CCN(C(c2ccccc2)c2cccc(Cl)c2)CC1

GIA-UNK-7337c2f3-2
0.261

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O=C(CCl)N1CCN(C(c2ccccc2)c2cccc(Cl)c2)CC1

DAR-DIA-3e9bbd81-12
0.261

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CC(=O)Nc1ccncc1NC(=O)C(C)c1cccc(Cl)c1

JAN-GHE-83b26c96-2
0.261

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCN1CCN(C(=O)CCl)CC1

NIM-UNI-ed9fc491-2
0.260

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O=C1CC(NC(=O)Cc2cccc(Cl)c2)C(=O)N1

MIC-UNK-fc94cdb5-1
0.259

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Cn1nnnc1NC(=O)Cc1cccc(Cl)c1

VLA-UNK-411a133b-2
0.259

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O=C(Cc1cccc(Cl)c1)Nc1cnnc2ccccc12

MAT-POS-f7918075-6
0.258

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O=C(Cc1cccc(Cl)c1)Nc1cnnc2ccccc12

EDJ-MED-50fe53e8-2
0.258

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CC(=O)Nc1cnccc1Cc1ccncc1NC(=O)C(C)c1cccc(Cl)c1

MAK-UNK-f203cb68-2
0.258

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Cc1ccncc1NC(=O)CC(C(=O)Nc1cnccc1C)c1cccc(Cl)c1

MAK-UNK-f203cb68-3
0.258

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CC(c1cccc(Cl)c1)N(CC(C)(C)NC(=O)OC(C)(C)C)C(=O)C1CCN(C(=O)CCl)CC1

SAD-SAT-29425be4-7
0.257

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O=C(NC(C(=O)O)c1cccc(Cl)c1)c1cncnc1

MAR-TRE-8190bb11-59
0.256

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CC(=O)NC(Cc1ccc(O)cc1)C(=O)NCC#CBr

AAR-POS-d2a4d1df-16
0.256

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Cc1ccnc(C)c1NC(=O)Cc1cccc(Cl)c1

EDJ-MED-49816e9b-2
0.256

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Cn1cnnc1NC(=O)Cc1cccc(Cl)c1

JAG-UCB-a3ef7265-17
0.256

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Cn1cnnc1NC(=O)Cc1cccc(Cl)c1

NAU-LAT-e1818702-7
0.256

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Cc1cnncc1NC(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-16
0.256

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CC(=O)Nc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-90fd5f68-4
0.255

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Cc1cccc([C@H](c2cccc(Cl)c2)N2CC3CC2CN3C(=O)CCl)c1

MAK-UNK-ec98eaf6-1
0.255

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cc(C(F)F)ccc12

MAT-POS-c0609ef7-1
0.255

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CC(=O)Nc1cnccc1C(C(=O)C(C)c1cccc(Cl)c1)c1cnccc1C

MAK-UNK-f203cb68-10
0.255

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O=C(Cc1cccc(Cl)c1)Nc1cnns1

JAN-GHE-5a013bed-6
0.253

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Cc1cnn(C)c1NC(=O)Cc1cccc(Cl)c1

EDJ-MED-49816e9b-3
0.253

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CC(C)c1ccncc1NC(=O)Cc1cccc(Cl)c1

MAT-POS-bb423b95-5
0.253

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Cc1ccc([C@H](c2cccc(Cl)c2)N2CCN(C(=O)CCl)CC2)s1

SEA-TRI-2c7f3de8-1
0.253

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Cc1ccncc1NC(=O)C(c1ccccc1)c1cccc(Cl)c1

SAM-UNK-2684b532-1
0.253

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CNCCC(C(=O)Nc1cccnc1)c1cccc(Cl)c1

ADA-UNI-f8e79267-11
0.253

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COCc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-90fd5f68-41
0.253

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CC(=O)N1CCN(C(C(=O)Nc2cc[nH]c(=O)c2)c2cccc(Cl)c2)CC1

NAU-LAT-a5c7d7cb-6
0.253

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COc1cccc(C(NC(=O)Cc2cccc(Cl)c2)c2nc3ccccc3[nH]2)c1

ALP-POS-ddb41b15-9
0.252

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O=C(CCl)N1CC2CC1CN2C(c1ccccc1)c1cccc(Cl)c1

DAR-DIA-3e9bbd81-3
0.250

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Cc1nnc(C(C(=O)Nc2cnccc2C)c2cccc(Cl)c2)s1

SAM-UNK-2684b532-3
0.250

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Cc1nnc(C(C(=O)Nc2cnccc2C)c2cccc(Cl)c2)s1

TRY-UNI-9f475305-3
0.250

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Cc1cncc(NC(=O)Cc2cccc(Cl)c2)c1C

PET-UNK-8df914d1-3
0.250

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Cc1c(C(=O)NC(CC(=O)O)c2cccc(Cl)c2)cnc2ccccc12

BAR-COM-0f94fc3d-55
0.250

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O=C1CCC(NC(=O)Cc2cccc(Cl)c2)C1

ALP-POS-8b8a49e1-7
0.250

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CC(NC(=O)CCl)c1cc(Cl)cc(-c2ccc(S(N)(=O)=O)cc2)c1

DAV-CRI-14a23e73-1
0.250

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CCNc1ncc(C#N)cc1C(c1cccc(Cl)c1)N1CC2CC1CN2C(=O)CCl

MAK-UNK-ec98eaf6-15
0.250

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Cc1cc(-c2cc(Cl)cc(C(C)NC(=O)CCl)c2)ccc1S(N)(=O)=O

DAV-CRI-14a23e73-4
0.250

View
COc1ccnc(NC(=O)C(C#N)c2cccc(Cl)c2)c1

RIT-UNK-fa3975ff-1
0.250

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCN1CCN(C(=O)CCl)CC1

NIM-UNI-ed9fc491-1
0.250

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O=C(Cc1cccc(Cl)c1)Nn1nncc1C1CC1

JAN-GHE-f4ca5a00-17
0.250

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Cn1c(=O)ccn(CC(=O)NC(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)c1=O

EDJ-MED-ee07cf00-1
0.248

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Cn1c(C(NC(=O)Cc2cc3ccccc3[nH]2)c2cccc(Cl)c2)nc2ccccc21

ALP-POS-ddb41b15-8
0.248

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CN(C)c1ccc(C(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)cc1

MIC-UNK-d36ab305-4
0.248

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CCCCC(C(=O)Nn1nncc1C1CC1)c1cccc(Cl)c1

JAN-GHE-f4ca5a00-20
0.248

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)C[C@@H]1Cc1ccc(O)cc1

MED-COV-4280ac29-2
0.247

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CNCCOC(C(=O)Nc1cccnc1)c1cccc(Cl)c1

ADA-UNI-f8e79267-10
0.247

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COc1cc2cncc(NC(=O)Cc3cccc(Cl)c3)c2cc1OC

MAT-POS-c20a539d-2
0.247

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O=C(O)CCC(NC(=O)c1cncnc1)c1cccc(Cl)c1

MAR-TRE-66ac689e-92
0.247

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O=C(CCl)N1CC2CCC(C1)N2C(c1ccccc1)c1cccc(Cl)c1

GIA-UNK-c4371e97-3
0.247

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Discussion:

Contributor: David Briggs, Crick Institute - Thu, 26 Mar 2020 14:36:01 +0000