Molecule Details

JUL-TUD-06b2044f-157 View Submission
O=C(NCc1ncccc1F)NC1CCc2cc(Cl)c(Cl)cc21
Molecular Properties
SMILES:
O=C(NCc1ncccc1F)NC1CCc2cc(Cl)c(Cl)cc21
MW: 353.05
Fraction sp3: 0.25
HBA: 2
HBD: 2
Rotatable Bonds: 3
TPSA: 54.02
cLogP: 4.01
Covalent Warhead: ✗
Covalent Fragment: ✗

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

JUL-TUD-06b2044f-42
0.303

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CN1CCN(CCC(=O)Nc2cccnc2CNC(=O)NC2CC2)CC1

SIM-DEM-2843056b-3
0.294

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CN1CCN(CCC(=O)Nc2cccnc2CNC(=O)NC2CCCC2)CC1

SIM-DEM-2843056b-6
0.286

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O=C(Nc1cnn2c1CCCC2)C1CCc2cc(Cl)c(Cl)cc21

JUL-TUD-06b2044f-23
0.284

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O=C(Cc1ccccc1)Nc1cccnc1CNC(=O)NC1CC1

SIM-DEM-1d7050d3-1
0.283

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O=C(NCc1ncccc1Cl)Nc1cccnc1

MAK-UNK-d1e89583-6
0.278

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O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CCc2ccccc21

AAR-UNI-c25c2f1e-4
0.277

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CN1CCN(CCC(=O)Nc2cccnc2CNC(=O)NCC2CC2)CC1

SIM-DEM-2843056b-7
0.276

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O=C(Nc1cnc2ccc(F)cn12)C1CCc2cc(Cl)c(Cl)cc21

JUL-TUD-06b2044f-1
0.274

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O=C(Nc1cnc2ccc(F)cn12)C1CCc2cc(Cl)c(Cl)cc21

JUL-TUD-ba2aea69-1
0.274

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CN1CCC(OCC(=O)Nc2cccnc2CNC(=O)NC2CC2)CC1

SIM-DEM-2843056b-5
0.274

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O=C(Nc1cnn2ccncc12)C1CCc2cc(Cl)c(Cl)cc21

JUL-TUD-06b2044f-2
0.272

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CNc1cncnc1NC(=O)C1Cc2cc(Cl)c(Cl)cc21

JUL-TUD-06b2044f-60
0.265

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

JUL-TUD-06b2044f-40
0.263

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COc1cc2c(cc1F)CCC2NC(=O)c1cncnc1

MAR-TRE-4f781e27-18
0.263

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O=C(CCN1CCOCC1)Nc1cccnc1CNC(=O)NC1CC1

SIM-DEM-2843056b-1
0.262

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NS(=O)(=O)c1cccc(NC(=O)NC2CCc3ccc(F)cc32)c1

WIL-UNI-1faa9b10-35
0.260

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O=C(Nc1cccnc1Cl)NC1CCOc2ccc(F)cc21

BAR-COM-0f94fc3d-31
0.257

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O=C(Nc1cnn2c1CCCC2)C1Cc2cc(Cl)c(Cl)cc21

JUL-TUD-06b2044f-22
0.255

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

JUL-TUD-06b2044f-155
0.253

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O=C(CCl)N1CCN(c2c(F)cc(N(C(=O)NC3CCCC3)c3ncccn3)cc2F)CC1

NIM-UNI-310206f0-18
0.252

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O=C(Nc1cnn(CC2CCOC2)c1)C1Cc2cc(Cl)c(Cl)cc21

JUL-TUD-06b2044f-5
0.250

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O=C(Cc1c(F)cc(F)cc1F)NC1CCOc2cc(Cl)c(Cl)cc21

JUL-TUD-06b2044f-31
0.250

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O=C(CCl)NC1CCCc2ccc(Cl)cc21

IND-SYN-6c8299e8-10
0.244

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Cc1cc2ncc(NC(=O)C3CCc4cc(Cl)c(Cl)cc43)n2nc1C

JUL-TUD-06b2044f-3
0.243

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Cc1ccc(CCC(=O)NC2CCOc3cc(Cl)c(Cl)cc32)cn1

JUL-TUD-06b2044f-140
0.243

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O=C(NC1CCc2cc(C(=O)O)c(C(=O)O)cc21)c1cncnc1

MAR-TRE-92684b97-7
0.242

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O=C(Cc1c[nH]c2ncccc12)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1

SWA-SYN-6423ea73-4
0.241

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O=C(Cc1c[nH]c2ncccc12)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1

SWA-SYN-d2e6fa14-4
0.241

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O=C(Cc1cc(Cl)c(F)cc1F)NC1COc2nccc(Cl)c21

JUL-TUD-06b2044f-37
0.240

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O=C(NCc1cc(Cl)c(Cl)cc1-n1cncn1)C1COc2ncccc2C1

JUL-TUD-06b2044f-143
0.239

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

NIM-UNI-310206f0-22
0.239

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O=C(CCl)N1CCN(c2c(F)cc(N(C(=O)Cc3ccccc3F)c3ncccn3)cc2F)CC1

NIM-UNI-310206f0-24
0.239

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O=C(CCl)N1CCN(c2c(F)cc(N(C(=O)c3cccnc3)c3ncccn3)cc2F)CC1

NIM-UNI-310206f0-43
0.236

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

JUL-TUD-06b2044f-82
0.236

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O=C(CCl)N1CCN(c2c(F)cc(N(C(=O)NCc3cccc(F)c3)c3ncccn3)cc2F)CC1

NIM-UNI-310206f0-17
0.235

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O=C(O)CCCNC(=O)N[C@H]1CCCN(c2cccnc2)C1=O

MAR-TRE-9c797165-7
0.234

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O=C(Nc1cncc2ccccc12)[C@@H]1CN(CC(F)(F)F)Cc2cc(Cl)c(Cl)cc21

BEN-DND-a02b439d-1
0.233

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O=C(Cn1c(=O)c2cc(C3CC3)nn2c2ncccc21)NCc1ccc(Cl)cc1

MAR-TRE-b77b7921-5
0.233

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

JUL-TUD-06b2044f-27
0.231

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CN1Cc2cc(Cl)c(Cl)cc2[C@H](C(=O)Nc2ncc3ccccn23)C1

BEN-DND-a02b439d-4
0.227

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O=C(NC1=COCc2ccccc21)[C@@H]1CCNc2cc(Cl)c(Cl)cc21

DAV-ILL-edda7d6f-1
0.227

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

JUL-TUD-06b2044f-127
0.226

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O=C(Cn1c(=O)c2cc(C3CC3)nn2c2ncccc21)Nc1ccccc1F

MAR-TRE-b77b7921-84
0.226

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O=C(Cn1c(=O)n(C2CCCC2)c2ncccc21)NCc1cc(F)ccc1F

MAR-TRE-3e4e6814-19
0.226

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O=C(CC1CCCCC1)Nc1cccnc1Cl

SID-ELM-8b394441-4
0.226

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O=C(CCl)N1CCN(c2c(F)cc(N(CC3CC3)C(=O)c3cccnc3)cc2F)CC1

NIM-UNI-310206f0-46
0.225

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CC1CC(C(=O)N2CCN(S(=O)(=O)c3c[nH]c4ncccc34)CC2)CCN1

MAR-TRE-3159af1a-32
0.223

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O=C(Cn1c(=O)n(C2CCCCC2)c2ncccc21)NCc1cc(F)ccc1F

MAR-TRE-74c6519b-16
0.222

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O=C(Cn1c(=O)c2cc(C3CC3)nn2c2ncccc21)NCc1ccc(F)cc1

MAR-TRE-b77b7921-7
0.222

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C[C@H]1CN(c2ccc(CNC(=O)CCl)cc2F)C[C@@H](C)O1

MAR-TRE-6a44bbf2-62
0.222

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N#Cc1cccnc1SCC(=O)NC1CCCCC1

MAR-TRE-14ce9fd6-1
0.222

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O=C(CCl)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1

LON-WEI-8f408cad-2
0.222

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O=C(CCl)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1

AAR-POS-d2a4d1df-32
0.222

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O=C(CCl)N1CCN(c2c(F)cc(Nc3ncccn3)cc2F)CC1

NIM-UNI-310206f0-5
0.222

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

SIM-DEM-2843056b-4
0.222

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O=C(CCl)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1

MAR-TRE-6a44bbf2-4
0.222

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O=C(CCl)C1CCN(S(=O)(=O)c2c(F)cccc2F)CC1

BEN-DND-76ad4ac9-2
0.222

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CC(=O)N1CCO[C@H](c2ccc(F)c(CO[C@H](C)Nc3cccnc3Cl)c2)C1

BEN-VAN-77cef4f8-1
0.221

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O=C(NCc1cscc1Cl)Nc1cccnc1

MAK-UNK-d1e89583-3
0.221

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O=C(Cn1c(=O)c2cc(C3CC3)nn2c2ncccc21)NCc1cccc(Cl)c1

MAR-TRE-b77b7921-8
0.220

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O=C(Nc1cnc2ccccn12)[C@@H]1CNCc2cc(Cl)c(Cl)cc21

BEN-DND-a02b439d-9
0.220

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O=C(NCCN1CCN(c2ccc(C(F)(F)F)cc2)CC1)NCc1ccccn1

TRI-UNI-97428359-3
0.220

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CC(=O)N1CCO[C@H](c2cc(CO[C@H](C)Nc3cccnc3Cl)c(F)cc2F)C1

BEN-VAN-77cef4f8-3
0.220

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

WIL-UNI-1faa9b10-49
0.219

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

NIM-UNI-310206f0-12
0.219

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CC(C)C(=O)N(c1cc(F)c(N2CCN(C(=O)CCl)CC2)c(F)c1)c1ncccn1

NIM-UNI-310206f0-23
0.219

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O=C(NNC(=O)c1c(Cl)cccc1Cl)c1cccc(-n2nccc2C(F)(F)F)c1

UNK-CYC-68f84b31-4
0.219

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O=C(NCc1cc(Cl)cs1)Nc1cccnc1

MAK-UNK-d1e89583-9
0.219

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O=C(Nc1ccc(F)nc1)C1CCN(C(=O)CC2CCOc3cc(Cl)c(Cl)cc32)C1

JUL-TUD-06b2044f-105
0.218

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N#Cc1cccc(NC(=O)N(c2cc(F)c(N3CCN(C(=O)CCl)CC3)c(F)c2)c2ncccn2)c1

NIM-UNI-310206f0-21
0.218

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O=C(CCl)N1CCN(c2c(F)cc(N(CC3CC3)C(=O)Cc3ccccc3F)cc2F)CC1

NIM-UNI-310206f0-38
0.218

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O=C(Nc1cncc2ccccc12)[C@@H]1CNCc2cc(Cl)c(Cl)cc21

BEN-DND-a02b439d-14
0.218

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O=C(Nc1ncc2ccccn12)[C@@H]1CNCc2cc(Cl)c(Cl)cc21

BEN-DND-a02b439d-5
0.218

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Cc1noc(C)c1NC(=O)N(c1cc(F)c(N2CCN(C(=O)CCl)CC2)c(F)c1)c1ncccn1

NIM-UNI-310206f0-16
0.217

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Cn1ncc(NC(=O)C2COc3cc(Cl)c(Cl)cc32)c1C1CC1

JUL-TUD-06b2044f-10
0.217

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O=C(CCl)N1CCN(c2c(F)cc(NCC3CC3)cc2F)CC1

NIM-UNI-310206f0-8
0.216

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O=C(NC1CNCc2ccccc21)[C@@H]1CCNc2cc(Cl)c(Cl)cc21

DAV-ILL-89eb723b-1
0.216

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

MAK-UNK-f2409524-36
0.216

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O=C(NC1CCCCC1)N(CC1CCCCC1)S(=O)(=O)c1ccccc1F

WAR-XCH-bdd24732-36
0.216

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O=C(Cc1cc(Cl)c(F)cc1F)NC1CCOc2cc(Cl)c(F)cc21

JUL-TUD-06b2044f-32
0.216

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

JUL-TUD-06b2044f-146
0.216

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N#Cc1cccnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1

MAR-TRE-6c5ef77a-46
0.216

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O=C(NCc1cccc(NC(=O)C2CCCCC2)c1)NC1CCCCC1

AAR-UNI-c25c2f1e-3
0.216

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COCC(=O)N(c1cc(F)c(N2CCN(C(=O)CCl)CC2)c(F)c1)c1ncccn1

NIM-UNI-310206f0-32
0.215

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CN1Cc2cc(Cl)c(Cl)cc2[C@H](C(=O)Nc2cnc3ccccn23)C1

BEN-DND-a02b439d-8
0.214

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O=C(NCc1cocn1)NCc1c(F)cc(F)cc1Cl

JUL-TUD-06b2044f-156
0.214

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O=C(NC1COCc2ccccc21)[C@@H]1CCNc2cc(Cl)c(Cl)cc21

DAV-ILL-03f0d021-1
0.214

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CC(C)(O)CN1Cc2cc(Cl)c(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1

BEN-DND-a02b439d-2
0.214

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O=C(NCCOc1cncc2cnccc12)C1COc2cc(Cl)c(Cl)cc21

JUL-TUD-06b2044f-41
0.214

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Cc1nnc2n1CC(CNC(=O)Cc1cc(Cl)c(Cl)cc1F)CC2

JUL-TUD-06b2044f-124
0.213

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O=C(CC1CCCCC1)Nc1cccnc1F

SID-ELM-8b394441-2
0.213

View
CN1Cc2cc(Cl)c(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1

BEN-DND-34fc7f90-8
0.212

View
CN1Cc2cc(Cl)c(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1

BEN-DND-a02b439d-15
0.212

View
O=C(Cn1c(=O)c2cc(C3CC3)nn2c2ncccc21)NC1CCCCC1

MAR-TRE-f6f5f473-70
0.212

View
Cc1cc(C(=O)N(c2cc(F)c(N3CCN(C(=O)CCl)CC3)c(F)c2)c2ncccn2)no1

NIM-UNI-310206f0-41
0.212

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

NIM-UNI-310206f0-42
0.212

View
O=C(Cn1c(=O)n(C2CCCCC2)c2ncccc21)NCc1ccc(F)cc1F

MAR-TRE-04c86cea-9
0.212

View
CS(=O)(=O)N1Cc2cc(Cl)c(Cl)cc2[C@H](C(=O)Nc2cncc3ccc(F)cc23)C1

EDJ-MED-1b5395f9-5
0.212

View
CS(=O)(=O)N1Cc2cc(Cl)c(Cl)cc2[C@@H](C(=O)Nc2cncc3ccc(F)cc23)C1

EDJ-MED-1b5395f9-6
0.212

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Discussion:

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