Molecule Details

JUL-TUD-06b2044f-147 View Submission
Clc1ccc(CN2CCc3nnc(CN4CCOCC4)n3CC2)cc1Cl
Molecular Properties
SMILES:
Clc1ccc(CN2CCc3nnc(CN4CCOCC4)n3CC2)cc1Cl
MW: 395.13
Fraction sp3: 0.56
HBA: 6
HBD: 0
Rotatable Bonds: 4
TPSA: 46.42
cLogP: 2.48
Covalent Warhead: ✗
Covalent Fragment: ✗

Clc1cccc(CN2CCOCC2)c1

JOH-IMS-1436231f-6
0.351

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Clc1cccc(CN2CCOCC2)c1

AAR-POS-0daf6b7e-29
0.351

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O=C(Cn1cncn1)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1

JUL-TUD-06b2044f-85
0.326

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CC(=O)N(c1cccc(CN2CCOCC2)c1)c1cnccc1C

SAD-SAT-7d5528d9-3
0.296

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C[C@H](c1cccc(CN2CCOCC2)c1)N(C)C1CCOCC1

JOH-ILL-da934517-4
0.280

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C[C@H](OCC1CCCCC1)c1cccc(CN2CCOCC2)c1

JOH-ILL-da934517-2
0.278

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CC(C)OCCCc1cccc(CN2CCOCC2)c1

JOH-ILL-da934517-3
0.278

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Cc1ccncc1CCc1cccc(CN2CCOCC2)c1

SAD-SAT-7d5528d9-16
0.274

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c1cc(Cc2ccc3cc2NC3)cc(CN2CCOCC2)c1

SAD-SAT-7d5528d9-22
0.274

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C[C@H]1CO[C@H](CO)CN1Cc1cccc(CN2CCOCC2)c1

JOH-ILL-da934517-1
0.271

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c1cc(CN2CCOCC2)cc(C2Cc3ccncc3N2)c1

SAD-SAT-7d5528d9-14
0.270

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CCc1cc(-c2ccc(CN3CCN(C(C)=O)CC3)cc2Cl)ncn1

BEN-VAN-c986b20b-5
0.268

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O=C(Cn1nnnc1CN1CCOCC1)NCc1c(Cl)cc(F)cc1Cl

JUL-TUD-06b2044f-153
0.267

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c1cc(Cc2ccc3cc2C3)cc(CN2CCOCC2)c1

SAD-SAT-7d5528d9-19
0.267

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

JUL-TUD-06b2044f-152
0.267

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Cc1ccc(CN2CCC(CN)CC2)cc1Cl

UNK-UNK-2ede4078-98
0.262

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O=C1Cc2ccncc2N1c1cccc(CN2CCOCC2)c1

SAD-SAT-7d5528d9-31
0.260

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O=C1C(=O)N(c2cccc(CN3CCOCC3)c2)c2cnccc21

MAK-UNK-987948f6-12
0.257

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O=C(Nc1cccc(CN2CCOCC2)c1)C(=O)c1ccncc1

MAK-UNK-987948f6-11
0.255

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Cc1ccncc1NCCc1cccc(CN2CCOCC2)c1

SAD-SAT-7d5528d9-8
0.253

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O=C1Nc2cc1ccc2Cc1cccc(CN2CCOCC2)c1

SAD-SAT-7d5528d9-9
0.253

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c1ccc(N(Cc2ccsc2)Cc2cccc(CN3CCOCC3)c2)cc1

JAR-KUA-672ec752-7
0.253

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C=C1C(=O)N(c2cccc(CN3CCOCC3)c2)c2cnccc21

MAK-UNK-987948f6-10
0.252

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CC(=O)N1CCN(Cc2ccc(-c3ccnc(Cl)n3)c(Cl)c2)CC1

BEN-VAN-c986b20b-10
0.250

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Cc1ccncc1NC(=O)Cc1cccc(CN2CCOCC2)c1

SAD-SAT-7d5528d9-1
0.248

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CC(=O)Nc1cnccc1Cc1cccc(CN2CCOCC2)c1

SAD-SAT-7d5528d9-2
0.245

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CC(=O)N1CCN(Cc2ccc(-c3cc(C)ncn3)c(Cl)c2)CC1

BEN-VAN-c986b20b-3
0.237

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

JUL-TUD-06b2044f-146
0.235

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O=C(CCl)N1CCN(Cc2ccc3c(c2)CCO3)CC1

MAK-UNK-7c9d1431-18
0.234

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O=C(CN1CCN(Cc2ccc(Cl)c(Cl)c2)C1=O)Nc1cncc2c1CCN2

JUL-TUD-06b2044f-67
0.228

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O=C(CCl)N1CCN(Cc2cccc(CNC(=O)N3CCOCC3)c2)CC1

TAM-UNI-d1c3dd9f-12
0.228

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O=C(Cc1ccc(Cl)c(Cl)c1)Nc1cnnn1C1CCOCC1

JUL-TUD-06b2044f-68
0.224

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O=C(NCc1ccc(CN2CCOCC2)o1)c1cncnc1

MAR-TRE-c317dd82-81
0.224

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C#Cc1cccc(CN(C(=O)Nc2c(CN3CCOCC3)ccnc2C)c2nccc(C(C)C)n2)n1

AGN-NEW-fad6815c-2
0.220

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C#Cc1cccc(CN(C(=O)Nc2c(CN3CCOCC3)ccnc2C)c2nccc(C(C)C)n2)n1

AGN-NEW-817c14da-1
0.220

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O=C(CCl)N1CCN(Cc2ccc3c(c2)OCCO3)CC1

MAR-TRE-6a44bbf2-54
0.217

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O=C(CCl)N1CCN(Cc2ccc3c(c2)OCCO3)CC1

MAK-UNK-7c9d1431-16
0.217

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O=C(Nc1cncc2cc(CN3CCNCC3)ccc12)[C@@H]1COc2ccc(Cl)cc21

ERI-UCB-b3e6b0c2-14
0.217

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C#Cc1ccnc(CN(C(=O)Nc2c(CN3CCOCC3)ccnc2C)c2nccc(C(C)C)n2)n1

AGN-NEW-fad6815c-1
0.216

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C#Cc1ccnc(CN(C(=O)Nc2c(CN3CCOCC3)ccnc2C)c2nccc(C(C)C)n2)n1

AGN-NEW-817c14da-3
0.216

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O=C(NCCN1CCOCC1)C(=O)NCc1ccc2c(c1)OCO2

MAR-TRE-fd17a9b8-7
0.216

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

MAR-TRE-d0525fbf-86
0.214

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O=C(Cc1ccc(Cl)c(Cl)c1)N1CCNCC1Cn1ccnn1

JUL-TUD-06b2044f-100
0.212

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C#Cc1ccnc(CN(C(=O)Nc2c(CN3CCOCC3)ccnc2C)c2nccc(N(C)C)n2)n1

AGN-NEW-c197b967-1
0.211

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

UNK-UNK-2ede4078-89
0.211

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Cc1cccc(CN2CCN(C(O)C(C)Cl)CC2)c1

MAK-UNK-af83ef51-11
0.211

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O=C(Nc1cccnc1)N(CCN1CCOCC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-6
0.211

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C#Cc1cccc(CN(C(=O)Nc2c(CN3CCOCC3)ccnc2C)c2cc(N(C)C)ccn2)n1

AGN-NEW-c197b967-2
0.211

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Cl[Au+]=c1n(CCN2CCOCC2)ccn1CCN1CCOCC1

MAR-TRE-d3c2bf0e-47
0.210

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O=C(Nc1cncc2cc(CN3CCNCC3)ccc12)C1CCOc2ccc(Cl)cc21

MAK-UNK-8be7dca9-1
0.210

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O=C(Nc1cncc2cc(CN3CCNCC3)ccc12)[C@@H]1CCOc2ccc(Cl)cc21

ERI-UCB-8d4e5055-1
0.210

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O=C1C(N(Cc2ccc(Cl)c(Cl)c2)Cc2ccco2)CCN1Cc1ccccc1

JUL-TUD-06b2044f-142
0.209

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COc1ccc(CN2CCC(C(=O)NCCN3CCOCC3)CC2)c(OC)c1

MAR-TRE-fd17a9b8-36
0.209

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CCOC(=O)c1c(NC(=O)c2cncnc2)sc(C(=O)N(C)C)c1CN1CCOCC1

MAR-TRE-c317dd82-10
0.209

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CN1CCCc2ccc(S(=O)(=O)NCN3CCOCC3)cc21

MAK-UNK-0b1cbb06-1
0.208

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Cc1nc2n(c(=O)c1C)CN(CCN1CCOCC1)CN2c1ccc(F)cc1

MAT-POS-b5746674-126
0.208

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O=c1c2ncccc2n(Cc2ccc(Cl)c(Cl)c2)c(=O)n1Cc1ccccn1

MAR-TRE-74c6519b-83
0.208

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CCc1cc(-c2ccc(CN3CCN(C(C)=O)CC3)cc2F)ncn1

BEN-VAN-c986b20b-4
0.206

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C=CC(=O)NCC(=O)N(CCN1CCOCC1)Cc1ccccc1Cl

MED-COV-4280ac29-22
0.206

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O=C(Nc1cncc2ccc(CN3CCNCC3)cc12)[C@@H]1COc2ccc(Cl)cc21

ERI-UCB-b3e6b0c2-6
0.205

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O=C(N[C@@H](C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1)[C@@H]1CC[C@H](C(=O)N2CCOCC2)O1

PET-UNK-1320d94d-13
0.205

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O=C(N[C@H](C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1)[C@@H]1CC[C@H](C(=O)N2CCOCC2)O1

PET-UNK-1320d94d-14
0.205

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O=CC(=O)N1CCN(Cc2cccc(Cl)c2)CC1

JOH-UNI-0e1753c1-2
0.205

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1

AAR-POS-d2a4d1df-35
0.205

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1

HYO-UNK-49a60884-1
0.205

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1

JOH-UNI-0e1753c1-3
0.205

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1

MED-COV-4280ac29-15
0.205

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O=C(CCl)N1CCN(Cc2ccc3c(c2)OCO3)CC1

MAK-UNK-7c9d1431-14
0.204

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COC(OC)C(=O)N1CCN(Cc2cccc(Cl)c2)CC1

JOH-UNI-0e1753c1-1
0.204

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Cc1cccc(CN2CCN(C(=O)C(Cl)NC=O)CC2)c1

MAK-UNK-af83ef51-10
0.204

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CC(C)[C@@H]1CN(Cc2cccc(Cl)c2)CCN1C(=O)CCl

DAN-LON-a5fc619e-4
0.204

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

DAR-DIA-5a24bef0-8
0.204

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COC(=O)c1sc(NC(=O)c2cncnc2)c(C(=O)OC)c1CN1CCOCC1

MAR-TRE-c317dd82-27
0.204

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O=C(Nc1cccnc1)N(CN1CCOCC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-1
0.204

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Clc1scc(CN2CCC(c3ccn[nH]3)CC2)c1Cl

RED-RED-10c9212c-16
0.202

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N=CC1CN(Cc2cccc(Cl)c2)CCO1

ASH-SAT-43770c7d-3
0.202

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Clc1cccc(CN2CCC(c3ccc4cc3C4)CC2)c1

SAD-SAT-7d5528d9-21
0.202

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Clc1cccc(CN2CCC(c3ccc4cc3NC4)CC2)c1

SAD-SAT-7d5528d9-24
0.202

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

BEN-DND-02317c5c-1
0.202

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CC(=O)NCCc1c[nH]c2c(CN3CCOCC3)cc(F)cc12

MAK-UNK-be5ffcbc-4
0.202

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CC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCOC2=O)C1

JUL-TUD-06b2044f-116
0.202

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NCc1cn(CC(=O)N(Cc2ccsc2)c2ccc(N3CCOCC3)cc2)nn1

ALP-POS-c0c213c9-12
0.202

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O=c1c(-c2cccc(Cl)c2)c(CN2CCOCC2)ccn1-c1cncc2ccccc12

DAR-DIA-5d6f1b43-13
0.202

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CC(=O)C(=O)N1CCN(Cc2cccc(Cl)c2)CC1

JOH-UNI-23d9e1b1-1
0.200

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O=C(NCc1nnc2n1CCCCC2)c1cncnc1

MAR-TRE-4f781e27-65
0.200

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C=CC(=O)N1CCN(Cc2cccc(Cl)c2)CC1

MAK-UNK-6ca90168-13
0.200

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O=C(Nc1cncc2ccc(CN3CCNCC3)cc12)[C@@H]1CCOc2ccc(Cl)cc21

ERI-UCB-8d4e5055-2
0.200

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O=C(Nc1cncc2ccc(CN3CCNCC3)cc12)C1CCOc2ccc(Cl)cc21

MAT-POS-8695a11f-2
0.200

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O=C1CCN(Cc2ccc3c(c2)C(CC(=O)NC2CCCNC2)CCC3)CC1

CON-WAB-e9a28e0b-2
0.198

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O=C(CCl)N1CCN(Cc2cc(Cl)cc3cccc(OCCN4CCOCC4)c23)CC1

SEA-TRI-67e8f1c7-1
0.198

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O=C(Nc1nnc2n1CCCC2)C1CCOc2ccc(Cl)cc21

MIC-UNK-deda7a44-7
0.198

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O=C(C[C@H](CN1CCOCC1)C(=O)O)Nc1ccc(Cl)nc1

MAR-TRE-9c797165-3
0.198

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CC(=O)Nc1cnccc1C1CCN(Cc2cccc(Cl)c2)CC1

SAD-SAT-7d5528d9-6
0.196

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FC(F)(F)C(Cc1ccc(Cl)c(Cl)c1)Nc1cncc2ccccc12

BEN-DND-d1eb1f41-16
0.196

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O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C(O)CCN1CCOCC1

EDG-MED-90036822-14
0.195

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O=C(Nc1cncc2ccccc12)C1(CN2CCOCC2)CCOc2ccc(Cl)cc21

DAR-DIA-ecdbc7dd-5
0.195

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Cc1ccncc1NC(=O)C1CCN(Cc2cccc(Cl)c2)CC1

SAD-SAT-7d5528d9-7
0.194

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CN(C)c1ncc(CN2CCC(CCC(=O)N3CCOCC3)CC2)cn1

MAR-TRE-dab8f6ea-37
0.194

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O=C(NC1CC(=O)N(CCN2CCOCC2)C1)c1cncnc1

MAR-TRE-c317dd82-69
0.194

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CN(Cc1ccc(Cl)c(Cl)c1)C(=O)CC1CCNC1=O

JUL-TUD-06b2044f-65
0.194

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Discussion:

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