Molecule Details

c1ccc(OC2CN(Cc3c[nH]cn3)C2)cc1
Check Availability on Manifold
Molecular Properties
SMILES:
c1ccc(OC2CN(Cc3c[nH]cn3)C2)cc1
MW: 229.283
Fraction sp3: 0.31
HBA: 3
HBD: 1
Rotatable Bonds: 4
TPSA: 41.15
cLogP: 1.6729
Covalent Warhead:
Covalent Fragment:
Source
Enamine REAL: Z2015677308
Enamine Extended REAL: s_270004____13980418____11756616

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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O=C(c1ccccc1)N1C[C@@H](CNCc2c[nH]cn2)N2CC[C@H]1C2

FRA-BIO-8bf1eac9-13
0.261

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)[C@H]1C[C@@H](Oc2ccccc2)C1

BRU-THA-92256091-81
0.257

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)[C@H]1C[C@H](Oc2ccccc2)C1

BRU-THA-92256091-82
0.257

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O=C([C@@H]1C[C@H](Oc2ccccc2)CN1C(=O)CCC1CCCC1)N1CCCC1

MAT-POS-ea426761-61
0.237

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CN1CCN(C(=O)Cc2c[nH]c3ncccc23)C(Cc2ccccc2)C1

NIC-BIO-f814dd3d-1
0.235

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Cn1ccn(C(CO)Cc2c[nH]cn2)c1=[Au+]Cl

MAR-TRE-4f39ef4a-76
0.231

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Cn1ccn(C(Cc2c[nH]cn2)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-54
0.228

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)[C@H]1C[C@H](Oc2ccccc2)C1

ALP-POS-ced8ea4d-55
0.220

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CN1CCN(C(=O)Cc2c[nH]c3ncccc23)C(COC(=O)c2ccccc2)C1

NIC-BIO-96ee2ca4-2
0.219

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)[C@H]1C[C@H](Oc2ccccc2)C1

ALP-POS-e980f4ea-55
0.216

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COC(=O)C(Cc1c[nH]cn1)n1ccn(C)c1=[Au+]Cl

MAR-TRE-4f39ef4a-83
0.214

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CC1CN(C)CCN1C(=O)Cc1c[nH]c2ncccc12

NIC-BIO-29f4a211-1
0.211

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NC(=O)[C@@H]1CN(Cc2cccnc2)C[C@H]1c1ccccc1

DUN-NEW-d8381160-1
0.209

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O=C(S)C1CCN(Cc2ccccc2)CC1

GIA-UNK-5ec6c2b8-3
0.208

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CNC(=O)OC1CCN(Cc2ccccc2)CC1

GIA-UNK-595fac82-5
0.205

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CN1CCN(C(=O)Cc2c[nH]c3ncccc23)C(CO)C1

NIC-BIO-ec630548-1
0.204

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CN(C(=O)c1ccc2c(c1)CN(C(=O)CCl)CC2c1ccccc1)c1c[nH]cn1

SAL-INS-1c7a5a55-2
0.204

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O=C(Cc1c[nH]cn1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-14
0.203

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CN1CCN(C(=O)Cc2c[nH]c3ncccc23)C(C(=O)O)C1

NIC-BIO-ec630548-2
0.202

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O=C(Cc1c[nH]cn1)Nc1sc2cc[nH]c2c1CC1CCC(O)CC1

SAL-INS-cba98abe-8
0.202

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CC(C)(C)C1CN(C(=O)C2CCN(C(=O)CCl)CC2)CCN1CCOc1ccccc1

SAD-SAT-29425be4-26
0.202

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CC(NC(=O)C1CCN(CCc2c[nH]c3ncccc23)CC1)c1ccccc1

MAR-TRE-3159af1a-24
0.202

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Cc1ccc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)c(Cc2c[nH]cn2)c1

SAL-INS-1c7a5a55-9
0.200

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Cn1ncc2c(=O)[nH]c(CN3CCCC(OCc4ccccn4)C3)nc21

MAR-TRE-c8530538-99
0.200

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O=C(O)CC1COCCN1C(=O)Cc1c[nH]c2ncccc12

MAR-TRE-3159af1a-66
0.198

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O=C(O)C(Cc1c[nH]cn1)Nc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-63
0.198

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CCNc1ncc(C#N)cc1Oc1ccccc1

LIZ-THE-7023c732-2
0.198

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CNC(=S)NCCCCc1c[nH]cn1

KEI-TRE-6cfd789b-4
0.197

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Cn1ccn(CCC(=O)NC(Cc2c[nH]cn2)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-15
0.196

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c1ccc(C2CN(c3ccc(Oc4ncccn4)cc3)Cc3ccccc32)cc1

JAR-IMP-ed466bb3-16
0.196

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c1coc(CC2CN(Cc3cc4ccccc4[nH]3)C2)c1

JAR-KUA-672ec752-8
0.195

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O=C(c1cc[nH]c1)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-10
0.195

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c1ccc(CN2CCNCC2)cc1

DRA-CSI-47e38074-1
0.194

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Cc1ccc(N(Cc2c[nH]cn2)C(=O)Cc2cncc3ccccc23)cc1

ALP-POS-25b4df59-2
0.194

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c1ccc(CN2CCOC(COc3ccccn3)C2)cc1

MAK-UNK-a7992eb3-23
0.193

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O=C1NCC[C@H]1c1cc(Oc2ccccc2)nc(B(O)O)c1

RAJ-NOV-842d5654-1
0.193

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CC1C(Oc2ccccn2)CCCN1Cc1ccccc1

MAK-UNK-1bb0b7ee-8
0.193

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O=C(Nc1ccccc1)C1CCN(CCCl)CC1

JAG-SYN-9c2cd0bd-9
0.192

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CCC1CN(C)CCN1C(=O)Cc1c[nH]c2ncccc12

NIC-BIO-29f4a211-2
0.191

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CCCCc1nc(-c2nccn2CCc2c[nH]cn2)c(Cl)[nH]1

MAT-POS-ea426761-54
0.191

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FC(F)(F)c1cscc1CN1CC2CC(C1)N(Cc1ccccc1)C2

JAR-KUA-8c13982c-17
0.191

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N#Cc1cc([C@@H]2CCNC2=O)cc(Oc2ccccc2)n1

RAJ-NOV-842d5654-3
0.191

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c1ccc(OC2CCN(Cc3ccsc3)CC2)nc1

MAK-UNK-a7992eb3-16
0.190

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COC(=O)C(Cc1c[nH]cn1)Nc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-99
0.190

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Cn1ncc2c(=O)[nH]c(CN3CCCC(C(=O)c4ccccn4)C3)nc21

MAR-TRE-c8530538-95
0.190

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CC(=O)OCC1CN(C)CCN1C(=O)Cc1c[nH]c2ncccc12

NIC-BIO-96ee2ca4-1
0.190

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CCCCCC(C)NC(=O)COc1ccccc1

ALE-UNK-fca05062-7
0.190

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O=C1CC(Oc2cc(Cl)cc(C(CCc3ccccc3)C(=O)Nn3cnc4ccccc43)c2)N1

MAT-POS-c478e61b-2
0.190

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Cc1cc(=O)[nH]c(CN2C[C@@H]3CC[C@H](C2)N3Cc2ccccc2)n1

JAR-KUA-8c13982c-13
0.189

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O=C(c1cnccn1)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-11
0.188

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CN1CCN(C(=O)Cc2c[nH]c3ncccc23)C(C(N)=O)C1

NIC-BIO-ec630548-4
0.188

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O=C(COc1ccccc1)NCCc1ccccc1

ALE-UNK-fca05062-4
0.187

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O=C(Nc1cccnc1)Oc1ccccc1

SAN-PRS-52b81272-3
0.187

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CCCC(C)NC(=O)COc1ccccc1

ALE-UNK-fca05062-8
0.187

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CN1CCN(C(=O)Cc2c[nH]c3ncccc23)C(N2CCC(O)CC2)C1

SAD-SAT-f25ee457-10
0.186

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COc1cccc(Cc2c[nH]c3ncccc23)c1

MAR-UCB-195bc32d-10
0.186

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O=C(Cc1c[nH]cn1)Nc1cc2[nH]cc(CCc3ncc[nH]3)c2s1

SAL-INS-cba98abe-7
0.186

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CNC(=O)C1CN(C)CCN1C(=O)Cc1c[nH]c2ncccc12

NIC-BIO-ec630548-3
0.186

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CN1CCN(C(=O)C(COC(=O)c2ccccc2)c2c[nH]c3ncccc23)CC1

NIC-BIO-2722da07-2
0.184

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc(O[C@H]2CCOC2)cc1

BRU-THA-92256091-84
0.184

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O=C(CCl)N(c1ccc(F)cc1Cc1c[nH]cn1)C1C=CS(=O)(=O)C1

SAL-INS-1c7a5a55-10
0.184

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O=C(CCc1c[nH]cn1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-45
0.183

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O=C(NCCC(c1ccccc1)c1ccccc1)c1cnccn1

AUS-ARG-7cfdce8f-13
0.183

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O=C(Cc1c[nH]c2ncccc12)NC1(C(=O)O)CCOC1

MAR-TRE-3159af1a-76
0.183

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O=C(NCc1ccccc1Cl)C1CCN(CCc2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-99
0.183

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c1ccc(CN2CCCCCC2)cc1

JOH-IMS-7e73aedd-4
0.182

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O=C(Cc1ccccc1)Nc1cccc(OC2CC(=O)N2)c1

RAL-MED-2de63afb-6
0.182

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OCC1CN(Cc2ccccc2)CCO1

AAR-POS-0daf6b7e-30
0.182

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O=C(NS(=O)(=O)N1CCN(Cc2ccccc2)CC1)c1cncnc1

MAR-TRE-66ac689e-43
0.182

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O=C1CC(Oc2cc(Cl)cc(CC(=O)Nn3cnc4ccccc43)c2)N1

MAT-POS-c478e61b-1
0.181

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O=C1CC(Oc2cc(Cl)cc(CC(=O)Nn3cnc4ccccc43)c2)N1

MAT-POS-3b92565d-12
0.181

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COc1ccc(C2CC(c3ccccc3)=NN2C(=O)CCl)cc1

NIM-UNI-13494739-8
0.180

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O=S1(=O)CC(OCC2CN(Cc3ccccc3)CCO2)C1

MAK-UNK-a7992eb3-22
0.180

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O=C/C=C/CCc1ccccc1

JAY-JBL-db550ec5-1
0.179

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Oc1ccccc1CNc1nc2ccccc2n1CN1CCNCC1

MAK-UNK-1ac43cfa-2
0.179

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C[C@@H](c1ccccc1)N(C(=O)c1c[nH]cn1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

BRU-THA-92256091-6
0.179

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C=CC(=O)N1CCN(Cc2cnc(-c3ccccc3)nc2)CC1

MAK-UNK-10dfa458-8
0.179

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CCCC1CCC(Oc2ccc(C)cc2)CC1

MAK-UNK-5e88aa6a-2
0.178

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COc1cccc(-n2cc(CN3CCN(C(C)=O)CC3)nn2)c1

JOH-UNK-14e6adc5-8
0.178

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O=C(NC1(C(=O)O)CCN(Cc2ccccc2)C1)c1cncnc1

MAR-TRE-66ac689e-7
0.178

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O=C(Nc1ccccc1)Nc1ccc(N2CCN(C(=O)Cc3c[nH]c4ncccc34)CC2)nc1

MAK-UNK-de8f6d00-8
0.178

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)[C@H]1CCN(c2ccccc2)C1

BRU-THA-92256091-89
0.177

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O=C(Nc1ccccc1)C1CCN(CB(O)O)CC1

JAG-SYN-9c2cd0bd-14
0.177

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CC1CN(C(=O)Cc2c[nH]c3ncccc23)CC(C(=O)O)O1

MAR-TRE-3159af1a-40
0.177

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

MAR-TRE-3159af1a-90
0.177

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CC1C(C(=O)O)CCCN1C(=O)Cc1c[nH]c2ncccc12

MAR-TRE-3159af1a-37
0.177

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Cc1cccc(-c2cc(CN3CCC(O)CC3)nn2Cc2ccccc2)c1

MAK-UNK-e4a48a85-4
0.177

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O=C(Cc1c[nH]cn1)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-90036822-50
0.176

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O=S1(=O)C=NC(c2ccccc2)C1

MAK-UNK-942dcb71-14
0.176

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CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12

TOM-OIS-cbf37265-1
0.176

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CN1CC(O)C(CSCCOCNCCc2ccccc2)C1

MAK-UNK-194150d3-4
0.176

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CN1CCC(NC(=O)Cc2c[nH]c3ncccc23)CC1

NIC-BIO-25446079-3
0.176

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C=CC(=O)N1CCN(Cc2ccccc2)CC1

SAD-SAT-1f400d17-1
0.176

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O=C(CSc1ccccn1)N(c1c[nH]cn1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-8
0.175

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CC1CN(c2cnc(C#N)c(C(=O)Nc3ccccc3)c2)CCN1C

JOH-UNI-522b0723-9
0.175

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CNc1ncc(C#N)cc1Oc1ccccc1

LIZ-THE-7023c732-1
0.175

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c1ccc2ncc(CN3CC(Cc4ccoc4)C3)cc2c1

JAR-KUA-672ec752-9
0.174

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O=C(Nc1cccnc1)NC1(C#Cc2c[nH]cn2)CC1

MAT-POS-02ae579f-2
0.174

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O=C(NCc1cccc(COc2ccccc2)c1)Nn1cnc2ccccc21

BAR-COM-0f94fc3d-42
0.173

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CN1CCN(C(=O)COc2cccc3c2cnn3-c2ccccc2)CC1

NAU-LAT-ec9c7557-3
0.173

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Discussion: