Molecule Details

JUL-TUD-06b2044f-135 View Submission
O=C(NCc1cc(F)c(F)cc1-c1ccncc1)C1(c2ccc(Cl)c(Cl)c2)CC1
Molecular Properties
SMILES:
O=C(NCc1cc(F)c(F)cc1-c1ccncc1)C1(c2ccc(Cl)c(Cl)c2)CC1
MW: 432.06
Fraction sp3: 0.18
HBA: 2
HBD: 1
Rotatable Bonds: 5
TPSA: 41.99
cLogP: 5.68
Covalent Warhead: ✗
Covalent Fragment: ✗

high halogen content (>3)

Cc1nc(CCNC(=O)C2(c3ccc(Cl)c(Cl)c3)CC2)co1

JUL-TUD-06b2044f-144
0.409

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O=C(Cc1ccc(F)c(F)c1)NCC1(c2ccc(Cl)c(Cl)c2)CCOCC1

JUL-TUD-06b2044f-118
0.300

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NC(=O)[C@H]1C[C@H](O)C[C@H]1c1csc(-c2ccncc2)c1

MED-UNK-28939ac5-4
0.263

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O=C(CCl)N1CCN(c2c(F)cc(-c3ccncc3)cc2F)CC1

NIM-UNI-310206f0-1
0.255

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COc1ccncc1NC(=O)Cc1cc(F)c(F)cc1F

BAR-COM-0f94fc3d-34
0.250

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Cc1ccncc1NC(=O)C1(c2cccc(Cl)c2)CC1

JAN-GHE-83b26c96-20
0.232

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O=C(Cc1ccc(Cl)c(Cl)c1)Nc1cncc2cnccc12

VLA-UNK-82501c2c-1
0.232

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(-c3ccncc3)s2)CC1

NIM-UNI-310206f0-69
0.232

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Cc1ccncc1NC(=O)C1(c2cccc(Cl)c2)CC1

EDG-MED-0da5ad92-11
0.232

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O=C(Cc1ccc(Cl)c(Cl)c1)Nc1cncc2ccncc12

VLA-UNK-82501c2c-2
0.228

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O=C(NCc1cc(O)ccc1Cl)c1cncnc1

MAR-TRE-be9ff7d2-90
0.226

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O=C(Cn1cncn1)NCc1cc(F)c(Cl)cc1Cl

JUL-TUD-06b2044f-98
0.224

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O=C(CCl)N1CCN(C(=O)Cc2ccc3cccc(-c4ccncc4)c3n2)CC1

IAN-BAS-44680fdf-1
0.224

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O=C(Cn1ncc2cccnc21)NCc1cc(F)c(Cl)cc1Cl

JUL-TUD-06b2044f-82
0.222

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O=C(Cc1cncc2ccccc12)NCc1ccc(Cl)c(Cl)c1

DAR-DIA-6a49afbe-9
0.220

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(-c2ccc(C3(C)CCO3)cc2)c1

MAT-POS-f42f3716-5
0.219

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O=C(NCc1cscc1Cl)Nc1cccnc1

MAK-UNK-d1e89583-3
0.219

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Nc1ncncc1CNC(=O)C(=O)Nc1ccc(F)c(F)c1

WIL-UNI-1faa9b10-3
0.218

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N#CC1(CS(=O)(=O)NCc2cc(Cl)c(Cl)cc2CC(=O)Nc2cncc3c2CCCC3)CC1

ALP-POS-bb8a3193-2
0.215

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CCc1nccn1CCC(=O)NCc1cc(Cl)c(Br)cc1F

JUL-TUD-06b2044f-127
0.213

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O=C(Cn1nnnc1CN1CCOCC1)NCc1cc(Cl)c(Cl)cc1F

JUL-TUD-06b2044f-152
0.212

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O=C(CNC(=O)C(=O)Nc1ccc(F)c(Cl)c1)Nc1cccnc1

WIL-UNI-1faa9b10-8
0.212

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CCn1cc(CC(=O)NCc2cc(Cl)c(Cl)cc2OC)c2cnccc21

JUL-TUD-06b2044f-129
0.211

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COc1ccncc1NC(=O)Cc1ccc(Cl)c2cccnc12

BAR-COM-0f94fc3d-54
0.211

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O=C(NCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1

AAR-UNI-c25c2f1e-51
0.211

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O=C(CCl)N1CCN(c2c(F)cc(N(CC3CC3)C(=O)Nc3ccncc3)cc2F)CC1

NIM-UNI-310206f0-42
0.211

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NS(=O)(=O)c1ccc(Cl)c(C(=O)NCc2ccc(F)c(F)c2)c1

WIL-UNI-1faa9b10-33
0.210

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O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1

MAK-UNK-0cb6a3ad-11
0.209

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O=C(CCl)N1CCN(S(=O)(=O)c2ccncc2)CC1

PEI-IMP-ca0b2813-2
0.209

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O=C(Cn1cnnn1)NCc1ccc(Cl)c(Cl)c1

JUL-TUD-06b2044f-145
0.208

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N#CC1(CS(=O)(=O)NCc2cc(Cl)c(Cl)cc2CC(=O)Nc2cncc3ccccc23)CC1

ALP-POS-bb8a3193-7
0.208

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O=C(NCc1coc2ccc(F)cc12)c1cncnc1

MAR-TRE-e82e6c98-91
0.208

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O=C(Cc1ccc(Cl)c(Cl)c1)Nc1cncc2ccccc12

MAT-POS-23a8a11a-1
0.208

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Nc1cncc2c1CCCN2C(=O)Cc1ccc(Cl)c(Cl)c1

DAR-DIA-5a24bef0-8
0.208

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O=C(Cc1ccc(Cl)c(Cl)c1)Nc1cncn1-c1ccccc1

BEN-DND-02317c5c-13
0.206

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O=c1c2ncccc2n(Cc2ccc(Cl)c(Cl)c2)c(=O)n1Cc1ccncc1

MAR-TRE-d0525fbf-86
0.206

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Cc1ccncc1NC(=O)Cc1ccc(Cl)c(OC2CC(=O)N2)c1

RAL-THA-901e9a10-8
0.205

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CN1CCC(OCC(=O)Nc2ccncc2CNC(=O)NC2CC2)CC1

SIM-DEM-2843056b-2
0.205

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O=C(Cc1cc(F)c(Cl)cc1Cl)Nn1cnnc1

JUL-TUD-06b2044f-97
0.204

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O=C(Cc1cc(F)ccc1F)Nc1cnccc1O

MAR-TRE-7f7bb9f0-91
0.204

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O=C(NCCCc1nc(=O)[nH][nH]1)C1(c2ccc(F)cc2F)CCC1

RED-RED-10c9212c-11
0.204

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N#Cc1c(F)ccc(CC(=O)NCc2ccc(Cl)c(F)c2-n2cncn2)c1Cl

JUL-TUD-06b2044f-149
0.204

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CC1CC(CN(CCO)Cc2ccc(Cl)c(Cl)c2)C1

UNK-UNK-2ede4078-89
0.202

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O=C(Cn1cc(C2CC2)nn1)NCc1ccc(Cl)c(Cl)c1

JUL-TUD-06b2044f-146
0.202

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O=C(NCc1ccccn1)N1CCc2cc(Cl)c(Cl)cc21

JUL-TUD-06b2044f-155
0.202

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O=C(NCc1ncccc1F)NC1CCc2cc(Cl)c(Cl)cc21

JUL-TUD-06b2044f-157
0.202

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C=CC(=O)N(C(=O)Cc1ccc(Cl)c(Cl)c1)c1cncc2cnccc12

VLA-UNK-82501c2c-3
0.202

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Nc1cc(-c2cc(S(=O)(=O)N3CCN(C(=O)CCl)CC3)ccc2F)cs1

MAK-UNK-c74072e5-9
0.202

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O=c1cc(-c2ccncc2)nc(-c2ccc(CN3CCN(CCO)CC3)cc2)[nH]1

MAR-TRE-c8530538-62
0.202

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O=C(NCCOc1cncc2cccnc12)C1CCc2cc(Cl)c(Cl)cc21

JUL-TUD-06b2044f-42
0.202

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CNC(=O)Nc1ccc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)Cc2cncc3ccccc23)nc1

ALP-POS-7c6e02c7-2
0.200

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O=C(Cc1cc(F)cc(F)c1)NCc1cc(Cl)c(Cl)cc1-n1cncn1

JUL-TUD-06b2044f-120
0.200

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O=C(Cc1ccc(F)c(Cl)c1)Nc1cncc2ccccc12

RAL-THA-2d450e86-6
0.200

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(CS(N)(=O)=O)c1

RAL-THA-6b94ceba-15
0.200

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CS(=O)(=O)NCc1cc(Cl)c(Cl)cc1CC(=O)Nc1cncc2ccccc12

ALP-POS-df536be7-5
0.200

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O=C(Cc1cncc2ccccc12)NCc1cc(Cl)ccc1Cl

DAR-DIA-6a49afbe-7
0.200

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O=C(Cc1cc(Cl)c2c(c1)OCCO2)Nc1cnccc1-c1ccccc1

BAR-COM-0f94fc3d-40
0.200

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O=C(Cc1ccc(Cl)c(F)c1)Nc1cncc2ccccc12

RAL-THA-2d450e86-9
0.200

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Cc1ccncc1NC(=O)Cc1cccc(C2(Cl)CC2)c1

DAR-DIA-0cde14eb-3
0.200

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Cn1c([C@@H](NC(=O)Cc2ccncc2)c2ccc(Cl)cc2)nc2ccccc21

BAR-COM-655b106d-4
0.200

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COc1ccncc1NC(=O)Cc1csc2ccc(Cl)cc12

BAR-COM-0f94fc3d-44
0.200

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CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCNc2c1cc(Cl)c(F)c2C#N

VLA-UNK-8e76d113-3
0.198

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C#Cc1cccc2cncc(CCNC(=O)C3CCc4cc(Cl)c(Cl)cc43)c12

JUL-TUD-06b2044f-40
0.198

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COc1cc(Cl)c(Cl)cc1CNC(=O)Cc1cn(C)c2cccc(F)c12

JUL-TUD-06b2044f-35
0.198

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CN1CCN(CCC(=O)Nc2ccncc2CNC(=O)NC2CC2)CC1

SIM-DEM-2843056b-4
0.198

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Cc1ccncc1CC(=O)Nc1cc(Cl)cc2c1CNCC2=O

NAU-LAT-3f5f3993-9
0.198

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O=C(NCc1ncco1)Nc1cncc(NC(=O)c2ccncc2)c1

IAN-BAS-e945b602-1
0.198

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Cc1ncncc1NC(=O)C1(c2cc(F)cc(C(F)(F)F)c2)CC1

BAR-COM-0f94fc3d-35
0.198

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O=C(Nc1cncc2ccccc12)C1(c2cccc(Cl)c2)CC1

NAU-LAT-2fed8305-2
0.198

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1Cl

SAM-UNK-2684b532-13
0.198

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1Cl

ALP-POS-95b75b4d-8
0.198

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CO[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CNC(=O)c2ccc(Cl)cc21

PET-UNK-f9b7ae87-5
0.197

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(-c2ccc(C)c(F)c2F)c1

MAT-POS-f42f3716-6
0.196

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COc1ccc(CC(CNC(=O)c2cncnc2)C(=O)O)cc1F

MAR-TRE-8190bb11-18
0.196

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Cc1cc(Cl)c(CNC(=O)CCCc2ccc(F)nc2)cc1Cl

JUL-TUD-06b2044f-137
0.196

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COc1cc(C2(C(=O)Nc3ccc(N)nc3)CCCC2)ccc1C

MAR-TRE-f6f5f473-69
0.196

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COC(=O)NCc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

RAL-THA-6b94ceba-8
0.196

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O=C(CC1CCCCC1)Nc1cnccc1CNC(=O)NCO

CHA-KIN-ceadbd93-6
0.196

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Cc1nc(CC(=O)NCc2ccc(F)c(Cl)c2)no1

JUL-TUD-06b2044f-138
0.196

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NC(=O)[C@H]1CN(Cc2ccncc2)C[C@H]1c1ccsc1

ANN-UNI-26382800-7
0.196

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CC(=O)Nc1cnccc1Cc1ccc(CCNC(=O)NC2CCCCC2)c(-c2ccccc2Cl)c1

MAK-UNK-f2409524-36
0.195

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O=C(Cc1cc(Cl)c(F)cc1F)Nc1cncc2c1cnn2CC1CCO1

JUL-TUD-06b2044f-95
0.195

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O=C(NCc1cncc2c1CCCC2)C1Cc2c(ccc(Cl)c2F)O1

JUL-TUD-06b2044f-104
0.195

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COc1c(F)cc(F)c(F)c1CNC(=O)C1COc2cc(Cl)c(Cl)cc21

JUL-TUD-06b2044f-27
0.194

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CC(NC(=O)NCc1cc(S(N)(=O)=O)ccc1F)c1ccccc1Cl

WIL-UNI-1faa9b10-49
0.194

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O=C(Cc1cc(Cl)c(Cl)cc1F)NCCC(O)c1cncnc1

JUL-TUD-06b2044f-117
0.194

View
O=C(Cc1ccc(Cl)c(Cl)c1)Nc1cnc2ccccn12

BEN-DND-02317c5c-1
0.194

View
O=C(Cc1ccc(Cl)c(Cl)c1)Nc1cnn2ccccc12

BEN-DND-02317c5c-10
0.194

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O=C1Nc2cc3ccc2C12CCC32Cc1cccc(Cl)c1

SAD-SAT-7d5528d9-45
0.194

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O=c1[nH]c2nccc(F)c2cc1-c1cccc(Cl)c1

MAT-POS-67c9d7d9-1
0.194

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CNC(=O)CN1CC(C)(C(=O)Nc2cncc3cc(F)cc(Cl)c23)c2cc(Cl)ccc2C1=O

MAT-POS-a334828f-2
0.194

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CNC(=O)CN1CC(C)(C(=O)Nc2cncc3cc(F)cc(Cl)c23)c2cc(Cl)ccc2C1=O

MAT-POS-853c0ffa-4
0.194

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1

JAY-UNK-11f5bdbd-1
0.194

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COc1cc2c(NC(=O)[C@]3(OC)CNC(=O)c4ccc(Cl)cc43)cncc2cc1F

PET-UNK-b38839dc-28
0.194

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COc1cc2c(NC(=O)[C@]3(OC)CNC(=O)c4ccc(Cl)cc43)cncc2cc1F

PET-UNK-f9b7ae87-8
0.194

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O=C(NCCc1ccncc1)c1ccccc1F

AAR-POS-d2a4d1df-10
0.194

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O=C1NC[C@@](F)(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc21

PET-UNK-407a74a5-18
0.193

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O=C(CCl)N1CCN(c2c(F)cc(N(C(=O)Nc3ccncc3)c3ncccn3)cc2F)CC1

NIM-UNI-310206f0-22
0.193

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(NC2CCC(F)(F)C2O)c1

MAT-POS-044491d2-2
0.193

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O=C(Cc1cccc(Cl)c1)Nc1cncc2c1NCCC2

JIN-POS-6dc588a4-20
0.193

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Discussion:

Contributor: Julien Hazemann, TU-Dortmund & Idorsia Pharmaceuticals Ltd - Wed, 14 Jul 2021 12:04:53 +0000