Molecule Details

LON-WEI-1908424e-3 View Submission
Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
Molecular Properties
SMILES:
Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
MW: 411.16
Fraction sp3: 0.53
HBA: 9
HBD: 1
Rotatable Bonds: 3
TPSA: 102.52
cLogP: 1.21
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-2595947277
MolPort: MolPort-046-702-083

aniline

N#CCSc1nc(N2CCOCC2)nc(N2CCOCC2)n1

MAR-TRE-6c5ef77a-38
0.324

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CN(C)c1nc(SCC#N)nc(N2CCOCC2)n1

MAR-TRE-6c5ef77a-83
0.296

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Cc1nc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc2n1C(C)C

MAR-TRE-3724962b-15
0.292

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N#Cc1ncc(N2CCCOCC2)cc1C(F)(F)F

JOH-UNI-9dc98897-2
0.289

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N#Cc1cc(C(F)(F)F)c(N2CCCOCC2)cn1

JOH-UNI-9dc98897-7
0.277

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Nc1nc(C(=O)Nc2cccnc2)nc(N2CCOCC2)n1

MAR-TRE-2fd8122f-89
0.261

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Nc1ccccc1C(=O)Nc1ccc(N2CCOCC2)nc1

MAR-TRE-4b834d9a-64
0.239

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N#Cc1ccc(N2CCCOCC2)c(C(F)(F)F)n1

JOH-UNI-9dc98897-10
0.235

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CCCCSc1nc(N)cc(N2CCC(C(=O)N3CCOCC3)CC2)n1

MAR-TRE-dab8f6ea-27
0.230

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CC(C)(C)[C@@H](N)C(=O)Nc1ccc(N2CCOCC2)nc1

MAR-TRE-9c797165-83
0.230

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N#Cc1ncc(N2CCCOCC2)cc1F

JOH-UNI-9dc98897-1
0.226

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NC1(C(=O)Nc2ccc(N3CCOCC3)nc2)CC1

MAR-TRE-9c797165-69
0.224

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N[C@@H](C(=O)Nc1ccc(N2CCOCC2)nc1)C1CCOCC1

MAR-TRE-9c797165-58
0.222

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CC(=O)c1cnc(N2CCC(C(=O)N3CCOCC3)CC2)nc1C

MAR-TRE-dab8f6ea-40
0.222

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CC(C)[C@@H](N)C(=O)Nc1ccc(N2CCOCC2)nc1

MAR-TRE-67513f76-86
0.221

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Nc1cc(N2CCC(N3CCCC(C(=O)N4CCOCC4)C3)CC2)ncn1

MAR-TRE-dab8f6ea-19
0.218

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Nc1ccc(CC(=O)Nc2ccc(N3CCOCC3)nc2)nc1

MAR-TRE-67513f76-60
0.215

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O=C(CCl)NCc1ccc(N2CCOCC2)nc1

MAR-TRE-6a44bbf2-67
0.212

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N#Cc1cc(F)c(N2CCCOCC2)cn1

JOH-UNI-9dc98897-3
0.212

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O=C(/C=C\C1C=CC(N2CCCOCC2)CN1)c1ccncc1

AUS-WAB-916db9c0-2
0.210

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CN[C@@H](C(=O)Nc1ccc(N2CCOCC2)nc1)c1cnn(C)c1

MAR-TRE-9c797165-32
0.208

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N#Cc1cc(C(F)F)c(N2CCCOCC2)cn1

JOH-UNI-9dc98897-8
0.207

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CCCCSc1nc(N)cc(N2CCCC(C(=O)N3CCOCC3)C2)n1

MAR-TRE-dab8f6ea-8
0.206

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O=C(C1CCN(c2ccncc2)CC1)N1CCOCC1

GIA-UNK-30c7cb75-2
0.205

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N#Cc1ncc(N2CCCOCC2)cc1C(F)F

JOH-UNI-9dc98897-4
0.205

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C[C@H]1c2cnc([S@@](C)(=N)=O)cc2N(C2CCOCC2)CC1(F)F

DAV-AUT-fa25ac7f-1
0.204

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CCc1nccc(CN2CCC(C(=O)N3CCOCC3)CC2)n1

MAR-TRE-dab8f6ea-45
0.202

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Cn1cncc1C1NC(=O)N(c2cc(F)cc(N3CCOCC3)c2)C1=O

BAR-COM-0f94fc3d-2
0.202

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N#Cc1ncc(N2CCCOCC2)cc1Cl

JOH-UNI-9dc98897-6
0.200

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N#Cc1ncc(N2CCOCC2)cc1C(=O)Nc1ccccc1

JOH-UNI-522b0723-10
0.198

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O=C(C1CNCC(C(=O)N2CCN(c3ncccn3)CC2)C1)N1CCOCC1

MAR-TRE-dab8f6ea-30
0.198

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CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cnc(N3CCOCC3)nc2)cc1

ALP-POS-d0876c20-12
0.197

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Cc1nc2c(N3CCC(C(=O)N4CCOCC4)CC3)ncnc2o1

MAR-TRE-dab8f6ea-13
0.196

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O=C(C1CCN(c2cc(C3CCOC3)ncn2)CC1)N1CCOCC1

MAR-TRE-dab8f6ea-39
0.196

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O=C(Nc1cncc2ccccc12)C1(CNCc2cnc(N3CCOCC3)nc2)CCOc2ccc(Cl)cc21

MAT-POS-61f37a1a-9
0.195

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O=C(Nc1cncc2ccccc12)[C@]1(CNCc2cnc(N3CCOCC3)nc2)CCOc2ccc(Cl)cc21

KAD-UNI-cb0f2bbc-18
0.195

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N#Cc1ncc(N2CCCOCC2)cc1-c1ncco1

JOH-UNI-abdb2f0c-4
0.194

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N#Cc1ccc(N2CCCOCC2)c(C(F)F)n1

JOH-UNI-9dc98897-5
0.193

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N#Cc1ccc(N2CCCOCC2)cn1

AAR-POS-d2a4d1df-19
0.193

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Cc1nccc(N2CCCn3nc(CCC(=O)N4CCOCC4)cc3C2)n1

MAR-TRE-dab8f6ea-42
0.193

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CC(C)(C)c1ccc(N(C(=O)c2ccnc(N3CCOCC3)n2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-95f71980-19
0.192

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NC1=C=NC(N2CCCOCC2)=N1

MAK-UNK-9955b1f3-14
0.192

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NC(=O)C1CCN(c2nc(NCCCO)c3ccccc3n2)CC1

MAR-TRE-f5c2d31c-23
0.192

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Cc1nc(NCCNC(=O)Nc2ccc(F)cc2F)cc(N2CCOCC2)n1

MAR-TRE-f5c2d31c-27
0.190

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O=C(Cc1cncnc1)CN1CCOCC1

MAK-UNK-748f8b7a-11
0.190

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CSc1ncc(CN2CCCC(CCC(=O)N3CCOCC3)C2)cn1

MAR-TRE-dab8f6ea-26
0.188

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CSc1ncc(CN2CCC(CCC(=O)N3CCOCC3)CC2)cn1

MAR-TRE-dab8f6ea-41
0.188

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O=C(NCCNc1cc(N2CCOCC2)ncn1)c1ccc(Br)o1

MAR-TRE-fd17a9b8-85
0.186

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Cc1nc(NCCNC(=O)Nc2cc(F)cc(F)c2)cc(N2CCOCC2)n1

MAR-TRE-f5c2d31c-7
0.186

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Cc1nc(NCCNS(=O)(=O)c2ccc(F)cc2F)cc(N2CCOCC2)n1

MAR-TRE-f5c2d31c-8
0.186

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Cc1nc(NCCNS(=O)(=O)c2ccccc2F)cc(N2CCOCC2)n1

MAR-TRE-f5c2d31c-43
0.186

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Cc1nc(NCCNC(=O)c2ccc(Br)o2)cc(N2CCOCC2)n1

MAR-TRE-fd17a9b8-72
0.186

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N#Cc1ccc(N2CCCOCC2)c(Cl)n1

JOH-UNI-9dc98897-9
0.186

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C[C@H]1c2c(cc([S@@](C)(=N)=O)nc2F)N(C2CCOCC2)CC1(F)F

DAV-AUT-fa25ac7f-2
0.186

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

MAR-TRE-dab8f6ea-37
0.186

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CNc1ccnc(N2CCC(N3CCCC(C(=O)N4CCOCC4)C3)CC2)n1

MAR-TRE-dab8f6ea-12
0.185

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O=C(NCCNc1cc(N2CCOCC2)ncn1)Nc1ccc(F)cc1

MAR-TRE-f5c2d31c-38
0.184

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CC1CCc2c(sc3ncnc(SCC(=O)N4CCOCC4)c23)C1

MAR-TRE-f5c2d31c-53
0.184

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Nc1ncc2c(n1)C1(CCCN(CC(=O)N3CCOCC3)C1)CC2

MAR-TRE-dab8f6ea-18
0.184

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O=C(NCCNc1cc(N2CCOCC2)ncn1)Nc1ccc(Cl)cc1

MAR-TRE-f5c2d31c-81
0.184

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O=C(NCC1CCOCC1)c1cnc(Nc2ccc(Cl)cc2Cl)nc1C(F)(F)F

MAR-TRE-3724962b-5
0.183

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Cc1nc(NCCNC(=O)Nc2ccccc2C)cc(N2CCOCC2)n1

MAR-TRE-f5c2d31c-57
0.183

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O=C1Nc2ccc(Cl)cc2/C1=C/c1cc2ccccc2nc1N1CCOCC1

UNK-UNK-2ede4078-82
0.182

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O=C1OC(c2cccs2)=N/C1=C/n1cc(N2CCOCC2)c2ccc(Cl)cc21

DAR-DIA-8b715a25-16
0.182

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CS(=O)(=O)N1CCN(Cc2cn3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3n2)CC1

MAR-TRE-3724962b-20
0.182

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Cc1cccc(NC(=O)NCCNc2cc(N3CCOCC3)nc(C)n2)c1

MAR-TRE-f5c2d31c-9
0.181

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CC(C)(C)NC[C@@H](O)COc1nsnc1N1CCOCC1

MAR-TRE-fffca54f-43
0.181

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NC(=O)C1CCN(CC(=O)Nc2ncc3c(n2)CCCC3=O)CC1

MAR-TRE-fd17a9b8-98
0.180

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Cc1nc(NCCNS(=O)(=O)c2ccc(F)cc2)cc(N2CCOCC2)n1

MAR-TRE-f5c2d31c-25
0.180

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O=C(CSc1ncnc2sc3c(c12)CCCC3)N1CCOCC1

MAR-TRE-f5c2d31c-64
0.180

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CC1COCCN1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-c317dd82-73
0.180

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O=C(CCl)c1ccc(N2CCCOCC2)cn1

JOH-UNI-abdb2f0c-3
0.180

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O=C(CCl)N1CCN(c2c(F)cc(N3CCOCC3)cc2F)CC1

NIM-UNI-310206f0-7
0.180

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Fc1ccccc1C1c2[nH]c3ccccc3c2CCN1Cc1cnc(N2CCOCC2)s1

MAT-POS-ea426761-80
0.179

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Cc1nc(NCCNC(=O)Nc2ccc(C)c(F)c2)cc(N2CCOCC2)n1

MAR-TRE-f5c2d31c-28
0.179

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CCc1ccccc1NC(=O)NCCNc1cc(N2CCOCC2)nc(C)n1

MAR-TRE-f5c2d31c-66
0.179

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O=C(NCCNc1cc(N2CCOCC2)ncn1)Nc1ccccc1Cl

MAR-TRE-f5c2d31c-74
0.179

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O=C1OC(c2cccc3ccccc23)=N/C1=C/c1ccc(N2CCOCC2)s1

DAR-DIA-8b715a25-10
0.179

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CC(C)NC(=O)Cn1ccc2ccc(N3CCOCC3)nc21

MAR-TRE-3159af1a-17
0.179

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Nc1ccc(NC(=O)C2CCOCC2)cn1

MAR-TRE-67513f76-75
0.179

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Cc1cc(C)cc(NC(=O)NCCNc2cc(N3CCOCC3)nc(C)n2)c1

MAR-TRE-f5c2d31c-37
0.178

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C[C@H]1COc2c(cc(Cl)cc2N2CCOCC2)[C@@H]1C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-20
0.178

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O=C(NC1COCC1N1CCOCC1)c1cncnc1

MAR-TRE-c317dd82-18
0.178

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O=C(C1CCCN(c2ccncc2)C1)N1CCOCC1

GIA-UNK-30c7cb75-5
0.178

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Cc1cccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)c1

MAR-TRE-f5c2d31c-18
0.178

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O=C(NCCNc1cc(N2CCOCC2)ncn1)Nc1cccc(F)c1

MAR-TRE-f5c2d31c-20
0.178

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CC(C)(C#N)NC(=O)c1cc(N2CCOCC2)ccc1S(N)(=O)=O

WIL-NOV-649f4ed0-5
0.177

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Cc1ccc(S(=O)(=O)NCCNc2cc(N3CCOCC3)nc(C)n2)c(C)c1

MAR-TRE-f5c2d31c-12
0.176

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Cc1ccccc1C1=N/C(=C/c2ccc(N3CCOCC3)s2)C(=O)O1

DAR-DIA-8b715a25-11
0.176

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O=C1OC(c2ccccc2Cl)=N/C1=C/c1ccc(N2CCOCC2)s1

DAR-DIA-8b715a25-17
0.176

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Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)cc1F

MAR-TRE-fd17a9b8-49
0.176

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Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)cc1F

MAR-TRE-f5c2d31c-70
0.176

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Cc1cccc(C2CN(C(=O)CS)CCN2c2ccccc2N2CCOCC2)c1

KAT-FAI-9b65c29e-2
0.176

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c1ccc2ncc(CN3CC(Cc4ccoc4)C3)cc2c1

JAR-KUA-672ec752-9
0.175

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CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2c(N3CCOCC3)nc3ccccn3c2=O)cc1

ALP-POS-d0876c20-22
0.175

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Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)cc1

MAR-TRE-f5c2d31c-96
0.175

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O=C(NCCNc1cc(N2CCOCC2)ncn1)Nc1ccc(F)c(Cl)c1

MAR-TRE-f5c2d31c-13
0.174

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Cc1nc(NCCNC(=O)Nc2cccc(F)c2C)cc(N2CCOCC2)n1

MAR-TRE-f5c2d31c-54
0.174

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CNc1nc(C)cc(N2CCC(N3CCCC(C(=O)N4CCOCC4)C3)CC2)n1

MAR-TRE-dab8f6ea-11
0.174

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CCC1COCCN1C(=O)c1coc(CN2CCN(c3ncccn3)CC2)n1

MAR-TRE-dab8f6ea-36
0.174

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Discussion:

Contributor: London Lab, Weizmann Institute - Tue, 23 Jun 2020 04:53:57 +0000