Molecule Details

NC(=O)C1CCC(CC(NC(=O)CCl)c2cccc3ccccc23)C1c1ccccc1
Ordered Check Availability on Manifold
Molecular Properties
SMILES:
NC(=O)C1CCC(CC(NC(=O)CCl)c2cccc3ccccc23)C1c1ccccc1
MW: 434.967
Fraction sp3: 0.31
HBA: 2
HBD: 2
Rotatable Bonds: 7
TPSA: 72.19
cLogP: 4.9213
Covalent Warhead: ✔️
Covalent Fragment:
Order Status
Ordered: 2020-04-17
Synthesis Location: enamine
Shipped: synthesis in progress

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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NC(=O)C1CCC(CC(NC(=O)CCl)c2cccc3ccccc23)C1c1ccsc1

NIR-THE-99f25457-1
0.765

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CC(NC(=O)CCl)c1cccc2ccccc12

AAR-POS-d2a4d1df-39
0.410

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CS(=O)(=O)NCC1CCC(C(N)=O)C1c1ccccc1

SCO-VAN-260d9628-2
0.391

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O=C(NC(CCO)c1cccc2ccccc12)c1cncnc1

MAR-TRE-9d18ae8c-94
0.323

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COC(=O)CC(NC(=O)c1cncnc1)c1cccc2ccccc12

MAR-TRE-92684b97-68
0.314

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O=C(CCl)N1CCN([C@@H](c2cccc3ccccc23)N2CCCOCC2)CC1

JOO-IND-3132366c-1
0.308

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O=C(NC(C(=O)O)c1cccc2ccccc12)c1cncnc1

MAR-TRE-9d18ae8c-8
0.293

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COC(=O)C(NC(=O)c1cncnc1)c1cccc2ccccc12

MAR-TRE-9d18ae8c-17
0.282

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O=C(CCl)N1CC2CC1CN2C(c1ccccc1)c1cc(Cl)cc2ccccc12

DAR-DIA-3e9bbd81-5
0.265

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NC(=O)C1CC(c2ccnc(Cl)c2NC(=O)CCl)CC1c1ccccc1

MED-COV-4280ac29-20
0.264

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NC(=O)C1CCCC1c1ccccc1CNC(=O)CCl

NIR-THE-99f25457-3
0.257

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CS(=O)(=O)NCC1CC[C@H](C(N)=O)[C@@H]1c1ccsc1

ASH-UNK-40b46b30-2
0.255

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NC(=O)C1CC2(CC3CC2N(C(=O)CCl)C3)CC1c1ccccc1

MAK-UNK-ec98eaf6-12
0.252

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N=C(N)CC[C@H]1CC[C@H](C(N)=O)[C@@H]1c1ccsc1

LIZ-THE-60ec5b32-1
0.250

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O=C(Nc1nncn1C1CC1)c1cccc2ccccc12

ANT-OPE-bf404da3-1
0.250

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CCC(=O)NC[C@@H]1C[C@H]1c1cccc2ccccc12

ANT-OPE-6a16a9ad-2
0.250

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O=C(CCl)N1Cc2cc3c([N+](=O)[O-])cccc3cc2C(c2ccccc2)C1

SAL-INS-1c7a5a55-5
0.248

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O=C(Nc1cccc2cnccc12)C1CC1c1ccccc1

UNK-UNK-2ede4078-32
0.248

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N#Cc1cc(C(c2ccccc2)N2CC3CC2CN3C(=O)CCl)c2ccccc2c1

DAR-DIA-3e9bbd81-6
0.246

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O=C(c1cccc2ccccc12)N1Cc2ccccc2C(c2ccccc2)C1

JAR-IMP-ed466bb3-3
0.245

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NC(=O)[C@@H]1CN(C2CCOCC2)C[C@H]1c1ccccc1

DUN-NEW-f8ce3686-1
0.245

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CC(=O)C(Cc1ccccc1)NC(=O)CCl

MAK-UNK-f983951f-22
0.244

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Cc1ccncc1NC(=O)C[C@@H]1CC[C@H](C(N)=O)[C@@H]1c1ccsc1

PET-SGC-a3e47117-1
0.243

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O=C(CCl)N1CC2CC1CN2Cc1cccc2ccccc12

MAK-UNK-3f402c2b-14
0.238

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

ANT-OPE-6a16a9ad-1
0.237

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O=C(CCl)N1CCN(C(=O)c2cccc3ccccc23)CC1

MAK-UNK-6ca90168-1
0.232

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O=C(NCCN1CC2CC1CN2C(=O)CCl)c1cccc2ccccc12

MAK-UNK-ec98eaf6-19
0.232

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O=C(c1ccccc1)N(c1cccc2ccccc12)C1CCC(O)CC1

WAR-XCH-72a8c209-4
0.231

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CC(C)Cn1cc(NC(=O)N2CCC(c3ccccc3)C2)c2ccccc2c1=O

LON-WEI-4d77710c-34
0.231

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CC(C)Cn1cc(NC(=O)N2CCC(c3ccccc3)C2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-34
0.231

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CC(C)Cn1cc(NC(=O)N2CCC(c3ccccc3)C2)c2ccccc2c1=O

MAT-POS-b5746674-101
0.231

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C=CC(=O)NC1CC[C@H](C(N)=O)[C@@H]1c1ccsc1

LON-WEI-af038623-4
0.230

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O=C(CCl)NC(CO)c1cccc(Cl)c1

DAV-CRI-3edb475e-4
0.228

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O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1

AAR-POS-d2a4d1df-40
0.228

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O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1

MED-COV-4280ac29-31
0.228

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NC(=O)[C@H]1CC(Cc2ccccc2)=C[C@H]1c1cccc(Cl)c1

DAR-DIA-43a5904b-7
0.226

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O=C(CC1CCCC(Cl)C1O)Nc1cncc2ccccc12

MAK-UNK-ffc90da7-2
0.225

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O=C(CC1CCCC(Cl)C1O)Nc1cncc2ccccc12

MAK-UNK-c749d764-12
0.225

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O=C(Cc1cccc2ccccc12)Nc1c(F)c(F)c(F)c(F)c1F

UNK-UNK-2ede4078-6
0.224

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O=C(NCCN1CCN(C(=O)CCl)CC1)c1cccc2ccccc12

STE-KUL-2e0d2e88-2
0.224

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CSC1CCCC(CC(=O)Nc2cncc3ccccc23)C1O

MAK-UNK-c749d764-4
0.223

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O=C(CC1CCCCC(Cl)C1O)Nc1cncc2ccccc12

MAK-UNK-c749d764-26
0.223

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O=C(CNc1c(-c2ccccc2)nc2ccccn12)N/N=C/c1cccc2ccccc12

ROD-LAS-d5538ff9-4
0.223

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O=C(NCc1cccnn1)NC(Cc1ccccc1)c1cccs1

BAR-COM-4e090d3a-29
0.222

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O=C(CCl)N1CC2CC1CN2S(=O)(=O)c1ccc(Cc2cccc3ccccc23)cc1

MAK-UNK-10799360-35
0.222

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C[C@](O)(CNC(=O)NCCc1cccc2ccccc12)C1CC1

AAR-UNI-c25c2f1e-99
0.222

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CC(=O)NCCc1cn(C)c2c(C(C)NC(=O)CCl)cccc12

TAM-UNI-d1c3dd9f-24
0.222

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O=C(COC(C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1)NC1CC1

MAT-POS-de59a476-6
0.221

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(Cc3cccc4ccccc34)cc2)CC1

MED-COV-4280ac29-5
0.221

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O=C(CCl)N1CCC(C(c2ccccc2)c2ccccc2)CC1

MAK-UNK-6ca90168-11
0.221

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O=C(NC(Cc1cccc(Oc2ccccc2)c1)C(=O)O)C1CCN(C(=O)CCl)CC1

YOI-UNK-15f562e8-1
0.220

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O=C(Cc1cccc(C(F)F)c1O)Nc1cncc2ccccc12

MAK-UNK-c749d764-11
0.220

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NC(=O)C1CC2(CCCN(C(=O)CCl)C2)CC1c1ccccc1

MED-COV-4280ac29-27
0.220

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O=C(OCc1ccccc1)c1ccc(CNC(=O)C2CCN(C(=O)CCl)CC2)cc1

SAD-SAT-29425be4-29
0.219

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O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1c1cccnc1

MIH-UNI-e573136b-2
0.218

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O=C(CCl)N1N=C(c2ccc3ccccc3c2)CC1c1ccccc1

TAT-ENA-80bfd3e5-5
0.218

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CC(C)N(C)C(=O)c1ccc2c(c1)CN(C(=O)CCl)CC2c1ccccc1

SAL-INS-1c7a5a55-1
0.217

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COc1ccc2c(c1)C1CC2C(c2ccccc2)N1C(=O)CCl

MAK-UNK-bae89c02-1
0.216

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CC(C(N)=O)c1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

MAT-POS-281d2ee9-1
0.216

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(Cc3cccc4ccccc34)s2)CC1

MAK-UNK-e05327b2-8
0.216

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CC(NC(=O)CCl)c1cccc(Cl)c1

AAR-POS-0daf6b7e-10
0.215

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O=C(NCc1cccc(Cl)c1)c1cncc2ccccc12

ALP-POS-76eab5ce-2
0.215

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N[C@H](CC(=O)Nc1ccc(NC(=O)C2CC2)nc1)c1ccccc1

MAR-TRE-04c86cea-19
0.215

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O=C(Cc1cncc2ccccc12)NCc1cccc(Cl)c1

DAR-DIA-6a49afbe-1
0.215

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O=C(Cc1cncc2ccccc12)Nc1cc(Cl)cc(OC2CCC(=O)N2)c1

ERI-UCB-ce40166b-6
0.214

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CN(C)CC(NC(=O)CCl)c1cccc(Cl)c1

DAV-CRI-3edb475e-5
0.214

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O=C(CC1CCCC(C(F)F)C1O)Nc1cncc2ccccc12

MAK-UNK-c749d764-8
0.214

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CC(C)NC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2c(N)ncc3ccccc23)C1

JOH-UNI-ededfdb6-3
0.214

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O=C(CCl)N1CCC(c2nc(-c3cccnc3)nc3ccccc23)CC1

WAR-XCH-b0339bbe-19
0.214

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O=C(CCl)NOCc1ccccc1

MAK-UNK-f983951f-13
0.213

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O=C(CCl)NNS(=O)(=O)c1ccccc1

SAD-SAT-65574d3f-3
0.213

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CC(=O)NCC(C(=O)Nc1cccc(Cl)c1)c1cncc2ccccc12

NAU-LAT-4ce8bf23-1
0.212

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O=C(Nc1cncc2ccccc12)C1CCNc2cc(Cl)c(Cl)cc21

ALP-UNI-3735e77e-4
0.212

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O=C(Nc1cncc2ccccc12)[C@@H]1CCNc2cc(Cl)c(Cl)cc21

MAT-POS-f9802937-8
0.212

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O=C(Nc1cncc2ccccc12)[C@@H]1CCNc2cc(Cl)c(Cl)cc21

MAT-POS-78e1d523-5
0.212

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O=C(Nc1cncc2ccccc12)[C@H]1CCNc2cc(Cl)c(Cl)cc21

MAT-POS-78e1d523-6
0.212

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O=C(Nc1cncc2ccccc12)[C@H]1CCNc2cc(Cl)c(Cl)cc21

MAT-POS-f9802937-9
0.212

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O=C(Cc1ccccc1Cl)Nc1cncc2ccccc12

RAL-THA-2d450e86-36
0.212

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O=C(CCl)CNC(=O)CC(=O)NCc1ccccc1

GIA-UNK-3f36037a-5
0.211

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O=C(CN1CCN(C2CC2)C1=O)NC(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

EDJ-MED-ee07cf00-18
0.211

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CN(C)Cc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

BEN-DND-d1eb1f41-6
0.211

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CCN(C(=O)c1ccc2c(c1)nnn2CC)c1cccc2ccccc12

UNK-UNK-2ede4078-55
0.211

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C=CC(=O)N(Cc1ccccc1Cl)C(C(=O)NC)c1cncc2ccccc12

NIR-WEI-f9286bb6-1
0.210

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O=C(CCl)N1CC2CC1CN2C(c1ccccc1)c1ccccc1

MAK-UNK-df1a028e-9
0.210

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O=C(Cc1cncc2ccccc12)Nc1cc(Cl)cc(OC2CC(=O)N2)c1

ERI-UCB-ce40166b-5
0.210

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CC(=O)NCCc1c[nH]c2c(C(c3ccccc3)N3CC4CC3CN4C(=O)CCl)cccc12

MAK-UNK-ec98eaf6-8
0.209

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O=C(Cc1cncc2ccccc12)NCc1cc(Cl)ccc1F

DAR-DIA-6a49afbe-8
0.209

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O=C(Nc1cncc2ccccc12)[C@@H]1CN(C(=O)OCc2ccccc2)Cc2ccc(Cl)cc21

VLA-UNK-5b0345c3-2
0.209

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N#Cc1cccc(C(c2ccccc2)N2CC3CC2CN3C(=O)CCl)c1

DAR-DIA-3e9bbd81-7
0.209

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O=C(Nc1cncc2ccccc12)C1CCOc2c(Cl)cccc21

RAL-THA-05e671eb-21
0.209

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CC(=O)NC(C(=O)Nc1cccc(Cl)c1)c1cncc2ccccc12

NAU-LAT-4ce8bf23-3
0.209

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O=C(Nc1cncc2ccccc12)C(NC(=O)[C@@H]1CCCO1)c1cccc(Cl)c1

EDJ-MED-cf4b0d25-3
0.208

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O=C(CCl)N1CC2CC1CN2S(=O)(=O)c1ccccc1

PEI-IMP-e4a008a2-1
0.208

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O=C(Cc1cncc2ccccc12)Nc1ccccc1

DAR-DIA-23aa0b97-20
0.208

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C=CC(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1

MAK-UNK-6ca90168-2
0.208

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NC(=O)c1ccc(OCC(=O)NC(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)cc1

EDJ-MED-ee07cf00-12
0.208

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O=C(NC(NCCc1ccccc1)c1ccccc1)c1cccs1

MAK-UNK-194150d3-7
0.208

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O=C(N[C@@H](C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1)[C@@H]1CCC[C@H](C(=O)N2CCCC2)O1

PET-UNK-1320d94d-9
0.207

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O=C(N[C@H](C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1)[C@@H]1CCC[C@H](C(=O)N2CCCC2)O1

PET-UNK-1320d94d-10
0.207

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O=C(C(F)Cl)N1CC2CC1CN2Cc1cccc2ccccc12

MAK-UNK-90d0606b-7
0.207

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Discussion: