Molecule Details

SAD-SAT-1b030f84-10 View Submission
N#CC1CN(C(=O)Cn2cccn2)CCO1
Molecular Properties
SMILES:
N#CC1CN(C(=O)Cn2cccn2)CCO1
MW: 220.1
Fraction sp3: 0.5
HBA: 5
HBD: 0
Rotatable Bonds: 2
TPSA: 71.15
cLogP: -0.37
Covalent Warhead: ✗
Covalent Fragment: ✔️
Source
Enamine REAL: Z1140317405
Mcule: MCULE-9814646103
Mcule Ultimate: LKTZHFCCBGAFDU-UHFFFAOYSA-N

CC(=O)N1CCN(C(=O)CCl)CC1

AAR-POS-0daf6b7e-21

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CCC(=N)N

AAR-POS-d2a4d1df-17

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O=C(CCl)N1Cc2ccccc2C(c2ccccc2)C1

AAR-POS-0daf6b7e-14

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CC1CN(C(=O)Cn2cccn2)CCO1

AAR-POS-0daf6b7e-38
0.638

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O=C(Cn1cccn1)N1CCOC(c2ccc(F)cc2)C1

IND-SYN-6c8299e8-12
0.521

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O=C(Cn1cccn1)N1CCO[C@@H](CNCc2cccc(F)c2)C1

SAD-SAT-f25ee457-1
0.435

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CCC(=O)N1COC(C#N)C1

SAD-SAT-6b5a89f0-7
0.361

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O=C(Cn1cccn1)N1CCN(C(=O)Nc2ccccc2O)CC1

SWA-SYN-d2e6fa14-3
0.351

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O=C(Cn1cccn1)N1CCN(C(=O)Nc2ccccc2O)CC1

SWA-SYN-6423ea73-3
0.351

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O=C(Cn1cccn1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1

IND-SYN-6c8299e8-7
0.338

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N#CC1CN(C(=O)C(=O)Nc2cccc(-n3nccc3C(F)(F)F)c2)CCO1

UNK-CYC-68f84b31-13
0.333

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N#CC1CN(C(=O)CCl)CO1

SAD-SAT-6b5a89f0-4
0.317

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O=C(CN1CCN(c2ncccn2)CC1)N1CCOC(c2ccc(F)cc2)C1

MAR-TRE-dab8f6ea-49
0.311

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O=C(CN1CCN(c2ncccn2)CC1)N1CCOC(c2ccccc2)C1

MAR-TRE-dab8f6ea-15
0.310

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N#C[C@@H]1CN(C(=O)C[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CCO1

EDJ-MED-d203f206-25
0.284

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O=C(CCl)N1CCOC(c2ccc(F)cc2)C1

AAR-POS-d2a4d1df-33
0.276

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O=C(CCl)N1CCO[C@@H](c2ccc(F)cc2)C1

MAR-TRE-6a44bbf2-39
0.276

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O=C(O)C1CN(C(=O)Cc2c[nH]c3ncccc23)CCO1

MAR-TRE-3159af1a-90
0.267

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N#CC1CCN(C(=O)CCl)C1

SAD-SAT-edc8a235-7
0.262

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CN(C)Cc1ccc([C@H]2CN(C(=O)CCl)CCO2)cc1

JOK-SYG-8934678c-1
0.256

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N#CC1CN(C(=O)CCl)O1

MAK-UNK-95198336-10
0.254

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O=C(Cn1cccn1)Nc1cccc(N2CCCS2(=O)=O)c1

SWA-SYN-d2e6fa14-8
0.247

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O=C(Cn1cccn1)Nc1cccc(N2CCCS2(=O)=O)c1

SWA-SYN-6423ea73-8
0.247

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N#CC1CCCN(C(=O)CCl)C1

MAK-UNK-6c8f5f75-2
0.246

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Cc1nc(O)nc(C)c1CCC(=O)N1CCOC(c2cccnc2)C1

MAR-TRE-dab8f6ea-28
0.237

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NS(=O)(=O)Cc1cn(CC(=O)N2CCC(O)CC2)nn1

MAK-UNK-1cb0e944-1
0.235

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NS(=O)(=O)Cc1cn(CC(=O)N2CCC(O)CC2)nn1

MAK-UNK-5e88aa6a-6
0.235

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O=C(Nc1ccn(CC(=O)N2CCOCC2)n1)c1cncnc1

MAR-TRE-c317dd82-13
0.233

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O=C(CSc1ncccn1)N1CCCC(C(=O)N2CCOCC2)C1

MAR-TRE-dab8f6ea-47
0.233

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CC(=O)N1CCOC(CNc2ncc(C#N)c(N)n2)C1

MAR-TRE-dab8f6ea-34
0.231

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CCOC(=O)[C@@H]1CCCN(C(=O)Cn2c(=O)c(=O)n(C)c3ncccc32)C1

MAR-TRE-d0525fbf-100
0.230

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CC(=O)N1CCOC(CNc2cc(N3CCCCC3)ncn2)C1

MAR-TRE-dab8f6ea-48
0.226

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O=C(Cn1c(=O)n(-c2ccc(F)cc2)c2ncccc21)N1CCOCC1

MAR-TRE-7f7bb9f0-65
0.226

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O=C(Nc1cnn(CC(=O)N2CCOCC2)c1)c1cncnc1

MAR-TRE-c317dd82-7
0.225

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N#CC1CN(C(=O)CCl)C1

MAK-UNK-95198336-9
0.222

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O=C(CCl)N1CCCC(c2nc3ccccc3o2)C1

IND-SYN-6c8299e8-1
0.221

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N#CC1CN(C(=O)CCl)CS1

SAD-SAT-6b5a89f0-5
0.221

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CC(C)[C@H](NCC#N)C(=O)N1CCOCC1

MAK-UNK-be3f299e-5
0.219

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CC1CN(c2cnc(C#N)c(C(=O)Nc3ccccc3)c2)CCO1

JOH-UNI-522b0723-11
0.219

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CCc1cc(NCC2CN(C(C)=O)CCO2)nc(N2CCCCC2)n1

MAR-TRE-dab8f6ea-43
0.219

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N#CC1CN(C(=O)c2ccco2)CCN1C(=O)CCl

MAK-UNK-987948f6-9
0.217

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CC(C(=O)NC[C@@H]1C[C@H](F)CN1C(=O)c1coc(C#N)c1)n1cccn1

UNK-CYC-68f84b31-88
0.216

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N#CC1CCN(C(=O)CCl)CC1

MAK-UNK-6c8f5f75-1
0.215

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CC(=O)N1CCO[C@@H](c2ccc(F)cc2C[C@H](C)Nc2ccc(C#N)cn2)C1

BEN-VAN-77cef4f8-7
0.215

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CC(=O)N1CCO[C@@H](c2cc(F)c(F)cc2C[C@H](C)Nc2ccc(C#N)cn2)C1

BEN-VAN-77cef4f8-8
0.215

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C=CC(=O)N1CCOC(c2cccs2)C1

SAD-SAT-f0a2747f-10
0.212

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CC1CCN(C(=O)CSc2ncccc2C#N)CC1

MAR-TRE-1c920f6f-10
0.212

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C=CC(=O)NCCC(=O)N1CCOC(c2ccc(Cl)s2)C1

SAD-SAT-2ceae68f-10
0.211

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O=C(CCl)N1CCN(Cc2ccc(Br)s2)C(c2cnc[nH]2)C1

SAL-INS-1c7a5a55-12
0.211

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

KAT-FAI-9b65c29e-2
0.208

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

JUL-TUD-06b2044f-85
0.207

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O=C(CCl)N1CCOC1

SAD-SAT-6b5a89f0-2
0.206

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COc1cccc(CC2CN(C(=O)Cc3c(C)nc(N)nc3C)CCO2)c1

MAR-TRE-dab8f6ea-9
0.206

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CC(=O)N1CCOC(CNc2cc(-c3ccccc3)nc3ccnn23)C1

MAR-TRE-dab8f6ea-32
0.206

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C=CC(=O)N(CC)CC(=O)N1CCN(S(=O)(=O)C2C=CC=C2C(F)(F)F)CC1C#N

ABI-SAT-ddc50085-2
0.206

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NC(=O)C1CCN(C(=O)CCl)CO1

MAK-UNK-704ed37c-16
0.206

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O=C(CCl)N1CCCC(c2nc3ccccc3s2)C1

TAT-ENA-80bfd3e5-13
0.205

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N#Cc1cccc(NC2CCN(C(=O)CCl)C2)c1

TAT-ENA-80bfd3e5-10
0.205

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O=C(CCl)N1CCCC(c2nc3ccccc3s2)C1

AAR-POS-d2a4d1df-30
0.205

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CCCC1COCCN1C(=O)CN1CCN(c2ncccn2)CC1

MAR-TRE-dab8f6ea-44
0.204

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O=C(CCl)N1CCO[C@H](c2cc(F)cc3c2CO[C@@H]3Cc2cc(O)cc(F)c2)C1

BOG-INS-8ebd826b-1
0.204

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C=CC(=O)N1CCO[C@@H](c2ccc(F)cc2C[C@H](C)Nc2ccc(C#N)cn2)C1

BEN-VAN-77cef4f8-10
0.204

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C=CC(=O)N1CCO[C@@H](c2cc(F)c(F)cc2C[C@H](C)Nc2ccc(C#N)cn2)C1

BEN-VAN-77cef4f8-11
0.204

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N#CC1C=CN(C(=O)CCl)C1

MAK-UNK-6c8f5f75-3
0.203

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CCC1OCCN1C(=O)CCl

SAD-SAT-d8079f6f-2
0.203

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O=C(CCl)N1CCN(C(=O)c2cocn2)CC1

SAD-SAT-3a925b8b-4
0.203

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CCN1CCN(CC(=O)C(C#N)c2ccccc2)CC1

MAR-TRE-0fda4e82-25
0.203

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CC1CN(C(=O)CCl)CCN1Cc1ccc(Br)s1

JOH-UNI-27ac80fd-28
0.202

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CCn1c(Cn2cccn2)nc2cc(NC(C)=O)ccc21

MAT-POS-ea426761-101
0.202

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N#CC1CC(F)CN1C(=O)[C@@H]1CCO[C@H]1c1cnn(Cc2ccccc2)c1

UNK-CYC-68f84b31-21
0.202

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O=C(CCl)N1CCO[C@H](c2cc(F)cc3c2CC[C@@H]3Cc2cc(O)cc(F)c2)C1

BOG-INS-d6bb07dc-1
0.202

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Cc1cc([C@@H]2CN(C(=O)CCl)CCO2)c(-c2c(F)ccc3c2C[C@@H](C(=O)[C@H]2C[C@@H]2O)N(C)C3)cc1F

BOG-INS-177e97e6-1
0.202

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CC(=O)N1CCO[C@H]([C@H]2COc3ccc(C[C@@H](C)Nc4ccc(C#N)cn4)cc3O2)C1

BEN-VAN-77cef4f8-13
0.202

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CC(=O)N1CCO[C@H]([C@@H]2COc3ccc(C[C@H](C)Nc4ccc(C#N)cn4)cc3O2)C1

BEN-VAN-77cef4f8-14
0.202

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CCc1ccc(NC(=O)C2CCN(C(=O)CCl)CC2)nc1

MAK-UNK-c97f7c8f-2
0.200

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CN(c1ccc(C#N)cn1)C1CCN(C(=O)CCl)CC1

VIK-SYN-9a3d118a-8
0.200

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O=C(Cn1cccn1)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-799db12b-76
0.200

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O=C(CCl)N1CCN(C(=O)n2cccc2)CC1

MAK-UNK-52a1ef4b-1
0.200

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N#CC(C(=O)CN1CCOCC1)c1ccccc1

MAR-TRE-0fda4e82-37
0.200

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Cc1nnc2c(=O)n(CC(=O)N3CCOCC3)c3cccnc3n12

MAR-TRE-7f7bb9f0-29
0.200

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CC(=O)N1CCO[C@@H](c2ccc(F)c(F)c2C[C@H](C)Nc2ccc(C#N)cn2)C1

BEN-VAN-77cef4f8-9
0.200

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N#Cc1ncc(Sc2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-16
0.198

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Cn1c(=O)c(=O)n(CC(=O)N2CCC3(CC2)OCCO3)c2cccnc21

MAR-TRE-9c797165-61
0.198

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COc1ccc(C(C)NC(=O)c2cncnc2)cc1Cn1cccn1

MAR-TRE-a9136c7b-13
0.198

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CC1CCN(C(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)CC1

MAR-TRE-3e4e6814-20
0.198

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O=C(NCc1ccccc1Cn1cccn1)c1cncnc1

MAR-TRE-8190bb11-81
0.198

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NC(=O)C1CCCN(C(=O)CCl)C1

SAD-SAT-65574d3f-6
0.197

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CN1C(=O)[C@H](Cc2cc(O)cc(F)c2)c2cc(F)cc([C@@H]3CN(C(=O)CCl)CCO3)c21

BOG-INS-da52c1c2-1
0.196

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CC(=O)N1CCc2c(nc(-c3ccccn3)nc2NCCn2cccn2)C1

MAT-POS-ea426761-84
0.196

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N#Cc1ncccc1-c1cccc(CN2CCN(C(=O)CCl)CC2)c1

MAK-UNK-849bee6c-5
0.196

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O=C(CCl)N1CCO[C@H](c2ccc(F)cc2)[C@@H]1Nc1cnccn1

FOC-CAS-e3a94da8-2
0.196

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CCn1c(=O)c(=O)n(CC(=O)N2CCC3(CC2)OCCO3)c2cccnc21

MAR-TRE-9c797165-40
0.196

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

MAR-TRE-dab8f6ea-30
0.195

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Cc1nc(C#N)c(N2CCN(C(=O)CCl)CC2)o1

MAR-TRE-6a44bbf2-29
0.195

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N#Cc1ccc(C(=O)N2CCN(C(=O)CCl)CC2)cc1

MAK-UNK-987948f6-3
0.195

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N#Cc1ccc(CN2CCN(C(=O)CCl)CC2)cc1

DRR-IMP-38dce17f-7
0.195

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N#Cc1ccc(CN2CCN(C(=O)CCl)CC2)cc1

MAK-UNK-6ca90168-14
0.195

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OCC1CN(Cc2ccccc2)CCO1

AAR-POS-0daf6b7e-30
0.195

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CCCC(=O)N1CCC(C(=O)NCC#N)CC1

MAR-TRE-a3327163-19
0.195

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N#CC1CN(C(=O)CCl)C1O

ASH-UNK-e28bb067-9
0.194

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C=CC(=O)NCCC(=O)N1CCOC(c2ccc(F)c(Cl)c2)C1

SAD-SAT-1f400d17-3
0.194

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CC1CN(C(=O)CN2CCC(Nc3ncccn3)C(O)C2)CC(C)O1

MAR-TRE-dab8f6ea-17
0.194

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CN1CCOC(C(NC(=O)c2cncnc2)c2ccc(Cl)cc2)C1

MAR-TRE-799db12b-8
0.194

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Discussion:

Contributor: Sadit Joarder, SATEC - Tue, 26 May 2020 18:36:56 +0000