Molecule Details

ALE-UNK-fca05062-6 View Submission
CCCC(=O)NC(CC)Cc1ccccc1
Molecular Properties
SMILES:
CCCC(=O)NC(CC)Cc1ccccc1
MW: 219.328
Fraction sp3: 0.5
HBA: 1
HBD: 1
Rotatable Bonds: 6
TPSA: 29.1
cLogP: 2.924
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Enamine BB: FCH9216167
Enamine REAL: Z57156886
Enamine Extended REAL: s_22____3066664____58866
Mcule: MCULE-9344420724
MolPort: MolPort-001-959-578

Long aliphatic chain

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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

MAK-UNK-f983951f-22
0.386

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CCC(CC)NC(=O)C(Cc1ccccc1)NC(=O)c1cc(Cl)cc(Cl)c1

ARI-TAT-5792557e-28
0.382

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CS(=O)(=O)NC(CC(=N)N)Cc1ccccc1

MAK-UNK-27459e11-5
0.373

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CCC(=O)N[C@H](Cc1ccccc1)C(=O)NCCN(C)C

JUA-UNI-b93289a4-6
0.359

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CCCC(C)NC(=O)COc1ccccc1

ALE-UNK-fca05062-8
0.328

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COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)Cc1ccccc1

MAR-TRE-e86a56b5-55
0.324

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CS(=O)(=O)NC(Cc1ccccc1)C(=N)N

MAK-UNK-27459e11-12
0.322

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CC(=O)NCCc1ccccc1

ANT-DIA-b7f58f21-4
0.315

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CCCCCC(C)NC(=O)COc1ccccc1

ALE-UNK-fca05062-7
0.303

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

GIA-UNK-3f36037a-5
0.302

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C=CC(=O)N[C@H](Cc1ccccc1)C(=O)NCCN(C)C

JUA-UNI-a9dfaed1-6
0.300

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Cc1ccncc1NC(=O)C(C)Cc1ccccc1

BEN-DND-93268d01-14
0.300

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CC(C)(C)C(O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(Cl)cc1

ARI-TAT-5792557e-29
0.287

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O=C(NC(C(=O)O)C(O)Cc1ccccc1)c1cncnc1

MAR-TRE-92684b97-51
0.286

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COC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1

FAR-UNI-a04c1544-1
0.284

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COC(=O)C(Cc1ccccc1)C(C)NC(=O)C(C)n1ccnc1

BAR-COM-4e090d3a-36
0.282

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N#C/C(C(=O)NCc1ccccc1)=C(/O)CCl

JOH-UNI-c7afdb96-15
0.281

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O=C(Cc1cccnc1)NCc1ccccc1

NAU-LAT-64f4b287-9
0.281

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CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(C=O)Cc1ccccc1

MAT-POS-bfefc3ea-2
0.280

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N#Cc1ccc(C(Cc2ccccc2)C(N)=O)cn1

MAK-UNK-9955b1f3-12
0.275

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CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NCC(N)=O

FAR-UNI-124f5ee8-1
0.275

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CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CCCNC(N)=O)C(N)=O

SAL-INS-68b48d12-2
0.273

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CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=O)C(N)=O

SAL-INS-68b48d12-4
0.272

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O=C(Cc1ccccc1)Nc1cncc2ccccc12

RAL-THA-2d450e86-1
0.271

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O=C(CCl)NOCc1ccccc1

MAK-UNK-f983951f-13
0.271

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O=C(CC(O)O)NCCCc1ccccc1

NEL-UNI-1464a899-4
0.270

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CC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=O)C(N)=O

SAL-INS-a5f8a8b9-2
0.270

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NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1ccccc1

MAR-TRE-e86a56b5-69
0.269

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CC(=O)N[C@@H](Cc1c[nH]c2ncccc12)C(=O)NCc1ccccc1

NIC-BIO-3276ca7f-4
0.268

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CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O

JUS-UNI-57125a42-1
0.268

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CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1
0.268

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CN(C)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1

ALP-POS-8df010a9-1
0.267

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CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1

NIC-BIO-3276ca7f-7
0.266

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O=C(NC(Cc1ccccc1)C(=O)NCc1ccno1)OCc1ccccc1

BAR-COM-4e090d3a-19
0.266

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CC(C(=N)N)S(=O)(=O)NCCc1ccccc1

MAK-UNK-27459e11-2
0.266

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CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CO)C(=O)N[C@@H](CCCNC(N)=O)C(N)=O

SAL-INS-68b48d12-12
0.265

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Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O

ALE-UNK-fca05062-1
0.265

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N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](N)CO)C(=O)O

SAL-INS-a5f8a8b9-1
0.264

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CCn1c(=O)c(=O)n(CC(=O)NCc2ccccc2)c2cccnc21

MAR-TRE-3e4e6814-5
0.263

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CN1CCN(C(=O)C(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccccc2)N(C)C)CC1

MAR-SOS-c7881798-7
0.263

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CCC(C)NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(OC)cc1

MAT-POS-b5746674-62
0.263

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CN1CCN(C(=O)C(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccccc2)N(C)C)CC1

MAR-SOS-82e3a7c7-4
0.263

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

ANT-OPE-6a16a9ad-1
0.262

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O=C(CC(=O)N1CCOCC1)NCc1ccccc1

GIA-UNK-3f36037a-6
0.261

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O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1

LON-WEI-1908424e-1
0.260

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N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(NC(=O)C2CC2)nc1

MAR-TRE-f6f5f473-80
0.260

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NC(=O)C(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)n1ccccc1=O

MAR-SOS-82e3a7c7-11
0.260

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NC(=O)C(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)n1ccccc1=O

MAR-SOS-c7881798-1
0.260

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CC(NC(=O)C(Cc1ccccc1)NC(=O)c1ccco1)c1ncco1

BAR-COM-4e090d3a-7
0.259

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CC(CNC(=O)C(C)Cc1c[nH]c2ccccc12)Cc1ccccc1

CUN-WAB-25b584ee-1
0.259

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CCC(=O)NCCC(=O)N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1

JUA-UNI-b93289a4-5
0.259

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O=C(CCl)NC(=O)OCc1ccccc1

MAK-UNK-f983951f-5
0.258

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COC(=O)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-3
0.258

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Cc1cccc(C)c1OCC(=O)NCCc1ccccc1

ALE-UNK-fca05062-3
0.257

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CSC(=O)[C@H](NCC(=O)CCc1ccccc1)[C@@H](C)O

LAU-FAC-8471e121-1
0.257

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NC(=O)c1ccc(F)c(NC(=O)C(=O)NCc2ccccc2)c1

WIL-UNI-1faa9b10-51
0.257

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CN1CCN(C(=O)C(=O)C(Cc2ccccc2)NC(=O)c2ccn(C)n2)CC1

MAR-SOS-82e3a7c7-5
0.256

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CN1CCN(C(=O)C(=O)C(Cc2ccccc2)NC(=O)c2ccn(C)n2)CC1

MAR-SOS-c7881798-10
0.256

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CCC(=O)Nc1ccc(C(Cc2ccccc2)C(=O)Nc2nnn3ccccc23)cc1

ALP-POS-8ed8d9ec-11
0.256

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O=C(Cc1ccccc1)Nc1cccnc1Cl

MAK-UNK-a7b37c5e-3
0.254

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O=C(NCc1cccnn1)NC(Cc1ccccc1)c1cccs1

BAR-COM-4e090d3a-29
0.253

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Cc1cccc(C)c1OCC(=O)NC(Cc1ccccc1)C(O)CC(Cc1ccccc1)NC(=O)C(C(C)C)N1CCC(O)NC1=O

HOL-KAN-13beedf0-1
0.250

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Cc1ccncc1NC(=O)Cc1ccccc1

TRY-UNI-714a760b-5
0.250

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N=C(N)NCCC[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(=O)O

SAL-INS-68b48d12-1
0.250

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CN(C)C(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)N1CCN(c2ccccc2)CC1

MAR-SOS-82e3a7c7-3
0.250

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CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CN(N)Cc1ccccc1)C(=O)O

YIA-UNI-71f25a82-2
0.250

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CS(=O)(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC#CBr

MAK-UNK-c44f4be0-10
0.250

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N=C(N)CCS(=O)(=O)NCCc1ccccc1

MAK-UNK-27459e11-1
0.250

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CN(C)C(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)N1CCN(c2ccccc2)CC1

MAR-SOS-c7881798-12
0.250

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NC(=O)C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1Cc1ccccc1

MAR-SOS-c7881798-11
0.250

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Cc1ccc(C(Cc2ccccc2)C(=O)Nc2nnn3ccccc23)cc1

ALP-POS-a3de0cb1-6
0.250

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NC(=O)C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1Cc1ccccc1

MAR-SOS-82e3a7c7-10
0.250

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O=CSCCNC(=O)CCNCCc1ccccc1

MAK-UNK-194150d3-8
0.250

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CCC(=O)NCc1ccccc1S(=O)(=O)NC(C)(C)C

JUA-UNI-b93289a4-2
0.250

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COCc1cc(C)nc(SCC(=O)NCc2ccccc2)c1C#N

MAR-TRE-a3327163-30
0.247

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CC(C)[C@@H](NC(=O)Cc1ccccc1)C(=O)Nc1ccc(N)nc1

MAR-TRE-74c6519b-52
0.247

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C=CC(=O)NC(C(=O)NCc1ccccc1)c1cccnc1

NIM-UNI-bb9030bf-1
0.247

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O=C(COc1ccccc1)NCCc1ccccc1

ALE-UNK-fca05062-4
0.246

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CCC(C)NC(=O)COc1c(C)cccc1C

ALE-UNK-fca05062-5
0.246

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O=C(Cc1ccccc1)Nc1cccnc1

SAN-PRS-52b81272-2
0.246

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-63
0.246

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CC(=O)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-2
0.246

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N=C(N)S(=O)(=O)NCCc1ccccc1

MAK-UNK-27459e11-4
0.246

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-fffca54f-96
0.246

View
CCC(C)C(NC(=O)C(CCCNC(=N)N)NC(=O)C(Cc1ccccc1)NC(=O)CN)C(=O)NC(Cc1ccccc1)C(=O)NC(C=O)CO

ABH-HOE-1cbf6cd9-4
0.245

View
NCCCC(NC(=O)C(Cc1ccccc1)NC(=O)CN)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(C=O)CO

ABH-HOE-1cbf6cd9-3
0.244

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N#CC(Cc1ccccc1)NC(=O)c1cccc(-n2nccc2C(F)(F)F)c1

UNK-CYC-68f84b31-41
0.244

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O=C(CCc1cncnc1)NC(CNC(=O)C1CC1)c1ccccc1

BAR-COM-4e090d3a-67
0.244

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O=C(Nc1ccnnc1)NC(Cc1ccccc1)C(=O)N1CCCC1

BAR-COM-4e090d3a-56
0.244

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CN(CCc1ccccc1)C(=O)CCNC(=O)Nc1ccccc1

AAR-UNI-c25c2f1e-100
0.243

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Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)CCl

MAR-TRE-6a44bbf2-23
0.243

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Cc1c(N)cncc1NC(=O)Cc1ccccc1

TRY-UNI-714a760b-2
0.243

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O=C(Nc1ccccc1)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-66
0.243

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CCC(=O)NCc1ccccc1S(=O)(=O)NC

JUA-UNI-b93289a4-3
0.242

View
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O

MAR-TRE-e86a56b5-58
0.242

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CCCSCNCCc1ccccc1

MAK-UNK-194150d3-6
0.242

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O=C(CS(=O)(=O)NCCc1ccccc1)NC(Cc1ccc(O)cc1)C(=O)NCC#CBr

MAK-UNK-c44f4be0-8
0.242

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CC(Br)NC(=O)Nc1ccccc1

MAX-MCD-16e3709a-1
0.241

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COCCn1cc(CC(=O)NCc2ccccc2)c2cccnc21

MAR-TRE-3159af1a-14
0.241

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N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(=O)O

SAL-INS-68b48d12-3
0.241

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Discussion:

Contributor: Alexander Metz - Thu, 26 Mar 2020 21:22:15 +0000