Molecule Details

GER-UNI-cfb91824-1 View Submission
N#Cc1ccccc1-c1cc(-c2ccccn2)cn(-c2ccccc2)c1=O
Molecular Properties
SMILES:
N#Cc1ccccc1-c1cc(-c2ccccn2)cn(-c2ccccc2)c1=O
MW: 349.393
Fraction sp3: 0.0
HBA: 4
HBD: 0
Rotatable Bonds: 3
TPSA: 58.68
cLogP: 4.43818
Covalent Warhead: ✔️
Covalent Fragment: ✗
Source
Mcule: MCULE-6282665861
MolPort: MolPort-035-395-270

branched_polycyclic_aromatic

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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CNc1nccc(-c2cc(-c3cncc4ccccc34)c(=O)n(-c3cccc(Cl)c3)c2)n1

DAR-DIA-5d6f1b43-28
0.272

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COc1cc(Cl)cc(-c2cc(=O)n(-c3cnccc3C)cc2-c2ccccc2C#N)c1

DAR-DIA-d6e5861b-10
0.270

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CCCOc1cc(Cl)cc(-c2cc(=O)n(-c3cnccc3C)cc2-c2ccccc2C#N)c1

DAR-DIA-d6e5861b-6
0.265

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Cc1ccncc1-n1cc(-c2ccccc2C#N)c(-c2cc(Cl)cc(OCCC(F)(F)F)c2)cc1=O

DAR-DIA-d6e5861b-5
0.256

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Cc1ccncc1-c1cc(C#N)cn(-c2cccc(Cl)c2)c1=O

ADA-UCB-6c2cb422-6
0.253

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O=c1[nH]cc(-c2cc(-c3cc(Cl)cc(OCc4ccccc4)c3)c(=O)n(-c3cccnc3)c2)c(=O)[nH]1

VLA-UNK-792b5d03-1
0.248

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O=c1c(-c2cncc3ccccc23)cc(-c2ccnc(NC3CC3)n2)cn1-c1cccc(Cl)c1

DAR-DIA-5d6f1b43-30
0.248

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COc1cc(Cl)cc(-c2cc(=O)n(-c3cncc4ccccc34)cc2-c2ccccc2C#N)c1

DAR-DIA-d6e5861b-9
0.244

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CCCOc1cc(Cl)cc(-c2cc(=O)n(-c3cncc4ccccc34)cc2-c2ccccc2C#N)c1

DAR-DIA-d6e5861b-2
0.240

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N#Cc1cccnc1SCC(=O)Nc1ccccc1

MAR-TRE-1c920f6f-42
0.237

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O=C(Nc1ccc2[nH]c(-c3ccccn3)nc2c1)c1ccc2c(c1)C(=O)NC2=O

COM-UCB-1ef4e90e-4
0.234

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N#Cc1ccccc1-c1cn(-c2cncc3ccccc23)c(=O)cc1-c1cc(Cl)cc(OCCC(F)(F)F)c1

DAR-DIA-d6e5861b-1
0.233

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O=c1[nH]cc(-c2cc(-c3cc(Cl)c(F)c(OCc4ccccc4Cl)c3)c(=O)n(-c3cccnc3)c2)c(=O)[nH]1

VLA-UNK-792b5d03-4
0.228

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N#Cc1ccccc1OCCCn1ccnc1

MAR-TRE-0fda4e82-99
0.225

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O=c1[nH]cc(-c2cc(-c3cc(Cl)cc(OCc4ccccc4Cl)c3)c(=O)n(-c3cccnc3)c2)c(=O)[nH]1

VLA-UNK-792b5d03-3
0.224

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

ROM-UNK-ef52a3c9-1
0.222

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Cc1nn(C)cc1-c1cc(-c2cncc3ccccc23)c(=O)n(-c2cccc(Cl)c2)c1

DAR-DIA-5d6f1b43-26
0.221

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O=c1[nH]cc(-c2cc(-c3cc(Cl)cc(OCc4ccccc4F)c3)c(=O)n(-c3cccnc3)c2)c(=O)[nH]1

VLA-UNK-792b5d03-2
0.220

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N#Cc1cccnc1NS(=O)(=O)Cc1ccccc1

NAU-LAT-445f63e5-4
0.220

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N#Cc1ccccc1COC(=O)c1ccccn1

MAR-TRE-14ce9fd6-87
0.220

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O=c1n(-c2ccccc2)ccn1-c1cccnc1

DAR-DIA-fc970077-3
0.220

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N#Cc1cccnc1SCC(=O)Nc1ccc(Br)cc1

MAR-TRE-1c920f6f-47
0.219

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N#Cc1ccccc1CNC1(C#Cc2ccccn2)CCCCC1

WAR-XCH-b0339bbe-13
0.218

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N#Cc1cnn(-c2ccccc2)c1NC(=O)COC(=O)c1cccc(-n2nccc2C(F)(F)F)c1

UNK-CYC-68f84b31-24
0.217

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O=[N+]([O-])c1ccc(-n2nc(-c3ccccn3)cc2-c2ccc(F)cc2)c([N+](=O)[O-])c1

DRV-DNY-3e405af9-4
0.215

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N#Cc1cccnc1SCC(=O)Nc1ccc(F)c(Cl)c1

MAR-TRE-6c5ef77a-51
0.214

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CCNc1ncc(C#N)cc1Oc1c(C)n(C)n(-c2ccccc2)c1=O

GAB-REV-df64cf17-14
0.213

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Cc1nc2ccc(NC(=O)CSc3ncccc3C#N)cc2[nH]1

MAR-TRE-6c5ef77a-55
0.211

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O=C(NCc1cccc(-c2ccccn2)c1)c1cncnc1

MAR-TRE-9d18ae8c-46
0.210

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N#Cc1cccnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1

MAR-TRE-6c5ef77a-46
0.210

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N#CCCn1nc(-c2ccccc2)cc1O

MAR-TRE-1c920f6f-73
0.209

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

MAR-TRE-14ce9fd6-27
0.208

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N#Cc1cccnc1SCC(=O)Nc1ccccc1O

MAR-TRE-1c920f6f-3
0.206

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CN1c2c(oc(=O)n(-c3ccccn3)c2=O)-c2ccccc2S1(=O)=O

HAO-BIO-c9aafde3-5
0.206

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O=C1c2cc(F)c(Cl)cc2C(c2ccccc2)C(=O)N1c1ccccc1

MAK-UNK-9e4a73aa-6
0.204

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N#Cc1cccnc1SCC(=O)Nc1ccc(F)cc1

MAR-TRE-6c5ef77a-66
0.204

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Cc1cc(C(=O)CSc2ncccc2C#N)c(C)n1C

MAR-TRE-6c5ef77a-93
0.204

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Cc1ncccc1-n1c(=O)c2cc(F)c(Cl)cc2n(-c2ccccc2)c1=O

MAK-UNK-9e4a73aa-30
0.204

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Cc1ccc(NC(=O)CSc2ncccc2C#N)cc1Cl

MAR-TRE-1c920f6f-26
0.204

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N#Cc1cccnc1SCC(=O)N1CCc2ccccc21

MAR-TRE-1c920f6f-82
0.204

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N#Cc1ccc(NC(=O)CSc2ccccn2)cc1

MAR-TRE-1c920f6f-75
0.202

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O=C1c2cc(F)c(Cl)cc2C(c2ccccc2)C(=O)N1c1cccnc1

MAK-UNK-9e4a73aa-3
0.202

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N#Cc1cccnc1SCC(=O)Nc1ccc(Br)c(Cl)c1

MAR-TRE-0fda4e82-29
0.202

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CSc1cccc(NC(=O)CSc2ncccc2C#N)c1

MAR-TRE-14ce9fd6-37
0.202

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Cc1ccc(NC(=O)CSc2ncccc2C#N)cc1F

MAR-TRE-1c920f6f-30
0.202

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O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)cc2/C=N/c2ccccc2O)cc1

TER-UNK-b9d4d16f-5
0.202

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Cc1ccncc1NC(=O)Cc1cc(C#N)ccc1-c1ccccn1

THO-SYG-cc9e9a11-4
0.202

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N#Cc1ccc(-c2ccccn2)c(CC(=O)Nc2cnccc2CO)c1

THO-SYG-cc9e9a11-8
0.202

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O=C(Nc1nnc(-c2ccccn2)o1)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1

DRA-CSI-7ec17797-6
0.202

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Cc1ccncc1-n1c(=O)c2cc(F)c(Cl)cc2n(-c2ccccc2)c1=O

MAK-UNK-9e4a73aa-31
0.200

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N#Cc1cnn(-c2cccc(C(=O)NNC(=O)OCc3ccccc3)c2)c1N

UNK-CYC-68f84b31-52
0.198

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Cn1ccc(CN(C(=O)Cc2cccnc2)c2ccc(-c3ccccn3)cc2)n1

ALP-POS-c0c213c9-14
0.198

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Cc1cnc(NC(=O)CSc2ncccc2C#N)s1

MAR-TRE-6c5ef77a-20
0.198

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COc1ccc(NC(=O)CSc2ncccc2C#N)cc1

MAR-TRE-6c5ef77a-67
0.198

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Cc1cccc(NC(=O)CSc2ncccc2C#N)c1

MAR-TRE-14ce9fd6-43
0.198

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N#CCCn1nnc(-c2ccccc2F)n1

MAR-TRE-0fda4e82-45
0.198

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CCNc1cc(NCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)c(C#N)cn1

MAK-UNK-148caf23-2
0.197

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O=C1OC(c2ccccn2)=N/C1=C/c1ccc(N2CCOCC2)s1

DAR-DIA-8b715a25-18
0.196

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O=c1c2cc(F)c(Cl)cc2n(-c2ccccc2)c(=O)n1-c1cnccn1

MAK-UNK-9e4a73aa-14
0.196

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N#Cc1cccnc1SCC(=O)Nc1cccc(F)c1

MAR-TRE-0fda4e82-47
0.196

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Cc1ccncc1NC(=O)Cc1ccccc1-c1ccccn1

THO-SYG-cc9e9a11-2
0.196

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O=C(Cc1ccccc1-c1ccccn1)Nc1cnccc1CO

THO-SYG-cc9e9a11-6
0.196

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COC(=O)c1ccc(NC(=O)CSc2ncccc2C#N)cc1

MAR-TRE-0fda4e82-76
0.196

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N#Cc1cccnc1SCC(=O)Nc1cccc(Br)c1

MAR-TRE-1c920f6f-44
0.196

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

MAR-TRE-1c920f6f-10
0.196

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N#Cc1cnc2nc(-c3ccccc3)nn2c1N

MAT-POS-b5746674-118
0.196

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

MAT-POS-ea426761-84
0.195

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N#Cc1ccccc1NC(=O)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O

LON-WEI-b2874fec-23
0.194

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CCOc1ccc(NC(=O)CSc2ncccc2C#N)cc1

MAR-TRE-6c5ef77a-64
0.194

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

MAK-UNK-9e4a73aa-11
0.194

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CC1(C)NC(=O)N(CCCCOc2ccccc2C#N)C1=O

MAR-TRE-a3327163-59
0.194

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Cc1cc(C)n(-c2cc(-c3cncc4ccccc34)c(=O)n(-c3cccc(Cl)c3)c2)n1

DAR-DIA-5d6f1b43-23
0.193

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O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccc2c(c1)C(=O)NC2=O

COM-UCB-8c7d23dc-2
0.193

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CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2CNc2ccc(C#N)cn2)c1

MAK-UNK-148caf23-19
0.192

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O=[N+]([O-])c1ccc(-n2nc(-c3ccccc3)cc2-c2ccccc2)c([N+](=O)[O-])c1

VID-DNY-1d288c6c-1
0.192

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N#Cc1ccccc1OCCCCSc1ncccn1

MAR-TRE-14ce9fd6-3
0.191

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CC(=O)N1CCc2c(nc(-c3ccccn3)nc2NCCc2ccc(F)cc2)C1

MAT-POS-ea426761-85
0.191

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N#Cc1cnn(-c2cccc(C(=O)NC(CCc3ccccc3)C(F)(F)F)c2)c1N

UNK-CYC-68f84b31-3
0.191

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

RAI-NOV-c18e0037-5
0.190

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Cc1ccncc1-n1cc(C#N)cc(-c2cccc(Cl)c2)c1=O

ADA-UCB-6c2cb422-5
0.190

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N#CCN1C(=O)c2ccccc2S1(=O)=O

MAR-TRE-1c920f6f-48
0.190

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N#Cc1cccnc1SCC(=O)Nc1ccc(Br)cc1F

MAR-TRE-1c920f6f-49
0.190

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O=c1c2ccc(Br)cc2n(-c2ccccc2)c(=O)n1-c1cccnc1

RAI-NOV-c18e0037-1
0.190

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CC(=O)c1cc(C#N)c(SCc2ccccn2)nc1C

MAR-TRE-0fda4e82-12
0.190

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CCc1nc(SCC(=O)c2ccccc2)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-40
0.190

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O=c1[nH]c2cccnc2c(=O)n1Cc1ccccn1

MAR-TRE-4b834d9a-44
0.189

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

RAI-NOV-c18e0037-4
0.189

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CS(=O)(=O)Nc1ccc(Oc2ncccc2C#N)cc1

IND-SYN-6c8299e8-11
0.189

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CS(=O)(=O)Nc1ccc(Oc2ncccc2C#N)cc1

IND-SYN-64980207-1
0.189

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N#Cc1ccccc1COc1ccc(C(=O)O)cc1

MAR-TRE-14ce9fd6-63
0.189

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CCNc1ncc(C#N)cc1N(C)c1nc(-c2ccccc2)cs1

GAB-REV-df64cf17-16
0.189

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O=c1c2cc(F)c(Cl)cc2n(-c2ccccn2)c(=O)n1-c1cccnc1

MAK-UNK-9e4a73aa-17
0.189

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CCCOc1ccc(NC(=O)CSc2ncccc2C#N)cc1

MAR-TRE-6c5ef77a-58
0.189

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CCOC(=O)c1ccc(NC(=O)CSc2ncccc2C#N)cc1

MAR-TRE-0fda4e82-72
0.189

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

MAK-UNK-9e4a73aa-23
0.188

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

MAK-UNK-9e4a73aa-24
0.188

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

MAK-UNK-9e4a73aa-25
0.188

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

RAI-NOV-c18e0037-2
0.188

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

MAK-UNK-9e4a73aa-26
0.188

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

MAK-UNK-9e4a73aa-27
0.188

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Discussion:

Contributor: GERARD PUJADAS, Universitat Rovira i Virgili - Tue, 24 Mar 2020 23:40:24 +0000