Molecule Details

AUS-ARG-7cfdce8f-5 View Submission
Cc1cc2ncn(-c3nc(-c4cccnc4)nc4ccccc34)c2cc1C
Molecular Properties
SMILES:
Cc1cc2ncn(-c3nc(-c4cccnc4)nc4ccccc34)c2cc1C
MW: 351.413
Fraction sp3: 0.09
HBA: 5
HBD: 0
Rotatable Bonds: 2
TPSA: 56.49
cLogP: 4.64754
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Enamine SCR: Z31160277
Mcule: MCULE-7753979566
MolPort: MolPort-004-191-506

O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9

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Cc1ccc(Oc2nc(-c3cccnc3)nc3ccccc23)cc1C

AUS-ARG-7cfdce8f-7
0.429

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Cc1cc(F)cc(-c2nc(-c3cccnc3)nc3ccccc23)c1

WAR-XCH-bdd24732-17
0.427

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c1cncc(-c2nc(N3CCN(Cc4ccsc4)CC3)c3ccccc3n2)c1

JAR-KUA-8c13982c-7
0.412

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O=S1(=O)CCC(N2CCN(c3nc(-c4cccnc4)nc4ccccc34)CC2)C1

AUS-ARG-7cfdce8f-15
0.410

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N#Cc1cccc(-c2nc(-c3cccnc3)nc3ccccc23)c1

WAR-XCH-bdd24732-18
0.372

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c1cncc(-c2nc(Oc3ccc4ccccc4c3)c3ccccc3n2)c1

AUS-ARG-7cfdce8f-16
0.365

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Fc1ccc(Oc2nc(-c3cccnc3)nc3ccccc23)c(Br)c1

AUS-ARG-7cfdce8f-9
0.357

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

WAR-XCH-b0339bbe-19
0.356

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Cc1cc2ncn(C3(c4cccnc4)CCCCC3)c2cc1C

WAR-XCH-79d12f6e-12
0.355

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Fc1ccc(Oc2nc(-c3cccnc3)nc3ccccc23)c(Cl)c1

AUS-ARG-7cfdce8f-10
0.354

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COc1ccc(Cl)cc1Nc1nc(-c2cccnc2)nc2ccccc12

JAR-KUA-8c13982c-5
0.353

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Cc1cc(=O)oc2cc(Oc3nc(-c4cccnc4)nc4ccccc34)ccc12

BRU-UNI-248b30bc-31
0.343

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O=C(CCl)N1CCCC(c2nc(-c3cccnc3)nc3ccccc23)C1

WAR-XCH-bdd24732-16
0.330

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O=C(CCl)N1CC2CC1CC2c1nc(-c2cccnc2)nc2ccccc12

MAK-UNK-5d2caa6f-11
0.315

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O=C(CCl)N1CC2CC(c3nc(-c4cccnc4)nc4ccccc34)C1C2

MAK-UNK-5d2caa6f-9
0.309

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C(#CC1(c2nc(-c3cccnc3)nc3ccccc23)CCCCC1)C1CCCNC1

WAR-XCH-bdd24732-14
0.298

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CN(Cc1nc2ccccc2c(=O)[nH]1)c1nccc(-c2cccnc2)n1

MAR-TRE-c8530538-55
0.295

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CN(Cc1nc2ccccc2n1C)C(=O)c1cnc(-c2cccnc2)nc1

MAT-POS-ea426761-100
0.283

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COc1ccc(CCc2ccnc(-n3cnc4cc(C)c(C)cc43)c2)cc1

WAR-XCH-bdd24732-4
0.272

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COc1ccccc1N1CCN(C(=O)c2cc(-c3cccnc3)nc3ccccc23)CC1

JAR-KUA-8c13982c-10
0.270

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Cc1ccccc1Cn1cc(-c2cccnc2)c(NC(=O)CCl)nc1=O

NIM-UNI-7ba87d62-2
0.259

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OC[C@@]1(F)CCN(c2nc(-c3cccnc3)nc3sc4c(c23)CCC4)C1

RAI-NOV-2f6a9876-7
0.254

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Cc1cc(NCc2nc(C)cc(=O)[nH]2)nc(-c2cccnc2)n1

MAR-TRE-c8530538-44
0.250

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Cc1c(-c2cccnc2)cn(-c2cccc(Cl)c2)c(=O)c1-c1cncc2ccccc12

DAR-DIA-5d6f1b43-33
0.248

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CC(C)C(NC(=O)c1nc2ccccc2c(=O)[nH]1)c1cccnc1

MAR-TRE-c8530538-76
0.245

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CN(CC(=O)NCc1nc2ccccc2c(=O)[nH]1)Cc1cccnc1

MAR-TRE-c8530538-92
0.239

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O=C(NCc1nc2ccccc2c(=O)[nH]1)C(c1cccnc1)N1CCCC1

MAR-TRE-c8530538-71
0.237

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O=c1c(-c2cccnc2)coc2ccccc12

KTA-UNK-ec872bc6-5
0.237

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COc1cc(Cl)c(C)cc1-n1ccnc1-c1cccnc1

MAT-POS-ea426761-57
0.235

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Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1

JOH-UNI-114aab7b-1
0.227

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Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1

SER-UNI-400afb01-2
0.227

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O=C(CCn1cnc2ccccc2c1=O)Nc1cccnc1

MAR-TRE-3e4e6814-61
0.226

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CC(c1cccc(F)c1)N1CCN(c2cc(C(F)(F)F)nc(-c3cccnc3)n2)CC1

JAR-KUA-8c13982c-1
0.226

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Cc1nn2c(-c3cccnc3)ccnc2c1-c1ccc(F)cc1

MAT-POS-b5746674-121
0.225

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O=c1c(-c2cccnc2)cc2cc(F)c(Cl)cc2n1-c1ccccc1

RAI-NOV-c18e0037-5
0.224

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Cc1ccn2c(-c3cccnc3)c(-c3ccc(F)cc3)nc2c1

ALV-UNI-7ff1a6f9-8
0.223

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O=C(CCCn1cnc2ccccc2c1=O)Nc1cccnc1

MAR-TRE-4b834d9a-97
0.220

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O=C(NCCc1nc2ccccc2c(=O)[nH]1)C(c1cccnc1)N1CCCC1

MAR-TRE-c8530538-10
0.218

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Cc1cn2c(-c3cccnc3)c(-c3ccc(F)cc3)nc2s1

ALV-UNI-7ff1a6f9-43
0.218

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Cc1cc(SCC#N)nc2ccccc12

MAR-TRE-14ce9fd6-95
0.215

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Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cs1

JOH-UNI-bfb4c0fd-1
0.214

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Cc1cccn2c(CC(=O)N(C)Cc3nc4ccccc4c(=O)[nH]3)cnc12

MAR-TRE-c8530538-73
0.214

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Cc1ccc2c(-c3cccnc3)c(-c3ccc(F)cc3)nn2n1

ALV-UNI-7ff1a6f9-5
0.214

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O=[N+]([O-])c1cnc(Sc2nccc(-c3cccnc3)n2)s1

LON-WEI-4d77710c-71
0.214

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O=[N+]([O-])c1cnc(Sc2nccc(-c3cccnc3)n2)s1

LON-WEI-5e7d1b3e-71
0.214

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O=C(CSCc1nc(O)c2ccccc2n1)Nc1cccnc1

MAR-TRE-04c86cea-71
0.213

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O=C(CCl)Nc1nc(=O)n(Cc2ccccc2)cc1-c1cccnc1

MED-COV-4280ac29-28
0.213

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Cc1ccc(S(=O)(=O)Nc2c(-c3cccnc3)nc3ccccn23)c(C)c1

FRA-BIO-8bf1eac9-1
0.212

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Cc1ccn2c(-c3cccnc3)c(-c3ccc(F)cc3)nc2n1

ALV-UNI-7ff1a6f9-38
0.212

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Cc1cc(C(=O)N2CCN(c3cccc(C)c3C)CC2)c2ccccc2n1

UNK-UNK-2ede4078-75
0.211

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Cc1ccc(-n2cnc3cc(C(=O)N4CCc5ccccc54)ccc32)c(C)c1

MAT-POS-b5746674-113
0.211

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Cc1cc2ncn(C3(C#CC4CCCCC4)CCCCC3)c2cc1C

WAR-XCH-b0339bbe-11
0.210

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Cc1cnc2c(-c3cccnc3)c(-c3ccc(F)cc3)nn2c1

ALV-UNI-7ff1a6f9-11
0.210

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O=c1c(-c2cccnc2)c[nH]cc1-c1ccccn1

ROM-UNK-ef52a3c9-1
0.208

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COc1cc(CNC(=O)c2cncnc2)c2ccccc2n1

MAR-TRE-4f781e27-83
0.208

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Cc1ncn(-c2cncc3ccccc23)c(=O)c1-c1cccc(Cl)c1

DAR-DIA-5d6f1b43-8
0.207

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CCNC(=O)c1ccc(NCc2nc3ccccc3c(=O)[nH]2)nc1

MAR-TRE-c8530538-26
0.207

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N#CC1C=CC(c2cccnc2)=NC1=O

MAR-TRE-1c920f6f-64
0.207

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Cc1ccc(NC2=C(c3ccccc3)C(=O)N(Cc3cccnc3)C2=O)cc1C

JAG-UCB-1d922829-1
0.205

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Cc1csc2ncc(C(=O)Nc3cccc4ncccc34)c(=O)n12

WIL-UNI-d4749f31-36
0.205

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Cc1csc2ncc(C(=O)Nc3cccc4ncccc34)c(=O)n12

WIL-UNI-2a57d06c-2
0.205

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CC(=O)N(C(=O)Nc1ccccc1)c1cccnc1

DAR-DIA-fc970077-9
0.204

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O=c1nc(Nc2cccnc2)[nH]c2ccccc12

IND-SYN-8bc6954a-3
0.204

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O=c1nc(Nc2cccnc2)[nH]c2ccccc12

IND-SYN-35527f5a-1
0.204

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O=c1nc(Nc2cccnc2)[nH]c2ccccc12

SWA-SYN-59528602-1
0.204

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O=c1c2cc(Cl)c(Cl)cc2n(-c2ccccc2)c(=O)n1-c1cccnc1

MAK-UNK-9e4a73aa-10
0.204

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O=C(CCl)Nc1nc(=O)n(Cc2ccccc2Cl)cc1-c1cccnc1

NIM-UNI-7ba87d62-3
0.204

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Cc1ncsc1-c1nc2ccccc2n1CC(=O)Nc1c(-c2cccnc2)nc2ccccn12

BAR-COM-4e090d3a-1
0.203

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O=c1c2ccccc2n(-c2ccccc2)c(=O)n1-c1cccnc1

RAI-NOV-c18e0037-4
0.202

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COc1cc(CNC(=O)Cc2ncc[nH]2)c2ccccc2n1

BAR-COM-4e090d3a-22
0.202

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Cc1cc(C)n(-c2nc(CC(=O)Nc3cccnc3)cs2)n1

MAR-TRE-67513f76-22
0.202

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Cc1nc(-c2c(C#N)n(-c3cccnc3)c(=O)n2-c2cccc(F)c2)co1

STE-UNK-28609fce-1
0.202

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CS(=O)(=O)NCc1ccc2cc(N3CCN(O)CC3)c(Cc3cccnc3)nc2c1

MIH-UNI-3396182e-8
0.202

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O=C(NCc1nc2ccccc2c(=O)[nH]1)C1CC(=O)N(Cc2ccncc2)C1

MAR-TRE-c8530538-4
0.200

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CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cnn2ccccc12

MAR-TRE-c8530538-86
0.200

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Fc1cc2c(=S)n(-c3cccnc3)c(=S)n(-c3ccccc3)c2cc1Cl

MAK-UNK-9e4a73aa-9
0.200

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COc1cc2ncn(CCC(=O)Nc3cccnc3)c(=O)c2cc1OC

MAR-TRE-9c797165-95
0.200

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COc1ccc(C(=O)CSc2nc(O)c3ccccc3n2)cc1OC

MAR-TRE-f5c2d31c-91
0.200

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O=C(/C=C/c1cnc2ccccc2n1)c1cccnc1

DRV-DNY-ae159ed1-16
0.200

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Cn1nc(-c2cccnc2)c2c1NC(=O)CC2c1ccc2cccc(O)c2n1

MAT-POS-ea426761-105
0.198

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c1cncc(-c2cncc(CN3CCCCCc4ccccc4C3)c2)c1

RIC-ARG-a8e88843-6
0.198

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COc1ccccc1OCCNC(=O)c1cc(N)nc2ccccc12

DAR-DIA-8e329c92-1
0.198

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O=C(Nc1cn[nH]c1)Nc1cccc(-c2cccnc2)c1

CAS-DEP-167c18e3-4
0.198

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Cc1ccncc1Nc1cc(-c2ccccc2)cc(N)n1

MIH-UNI-3396182e-2
0.198

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CS(=O)(=O)Cc1c[nH]c2c(C(Nc3cccnc3)C(=O)Nc3ccncc3)cc(F)cc12

TAM-UNI-c140e31a-21
0.197

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CNCc1cc(-c2ccc(-c3ccccc3)cc2C)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-0955449e-32
0.197

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COc1cc2ncn(CCCC(=O)Nc3cccnc3)c(=O)c2cc1OC

MAR-TRE-2fd8122f-100
0.197

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CCOC(=O)CC(=O)CSc1nc(-c2cccnc2)ccc1C#N

MAR-TRE-a3327163-5
0.196

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Cn1c(NNC(=O)c2cc(=O)[nH]c3ccccc23)nc2ccccc21

ALP-UNI-ed5cdfd2-5
0.196

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Cc1nc2c(c(=O)[nH]1)CCN(C(=O)CCc1cccnc1)C2

MAR-TRE-c8530538-64
0.196

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Cc1nn(-c2nc(CC(=O)Nc3cccnc3)cs2)c(C)c1Cl

MAR-TRE-67513f76-69
0.196

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CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cccnc1

MAR-TRE-74c6519b-79
0.196

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Cc1ccccc1-n1c(=O)n(-c2cccnc2)c(=O)c2cc(F)c(Cl)cc21

MAK-UNK-9e4a73aa-32
0.196

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Cc1ccc(NC(=O)CSc2ncccc2C#N)cc1C

MAR-TRE-14ce9fd6-27
0.196

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O=c1c2cc(F)c(Cl)nc2n(-c2ccccc2)c(=O)n1-c1cccnc1

MAK-UNK-9e4a73aa-21
0.196

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CN1C(=O)CC(NC(=O)c2cncnc2)C1c1cccnc1

MAR-TRE-a9136c7b-47
0.196

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O=c1n(-c2cccnc2)c(=S)c2cc(F)c(Cl)cc2n1-c1ccccc1

MAK-UNK-9e4a73aa-8
0.196

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Cc1ccc(C(=O)N2C[C@@H](Oc3cccnc3)C[C@H]2C(=O)N2CCCC2)cn1

MAT-POS-ea426761-63
0.195

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

JUA-UNI-b93289a4-5
0.195

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Cn1c(SCc2cccc(C#N)c2)nc2ccccc2c1=O

MAR-TRE-14ce9fd6-25
0.194

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Discussion:

Contributor: Austin Clyde, Argonne National Laboratory - Tue, 31 Mar 2020 04:32:51 +0000