Molecule Details

AGN-NEW-891393a6-9 View Submission
N#CCc1cccc(S(=O)(=O)/C=C/c2cccnc2)c1
Molecular Properties
SMILES:
N#CCc1cccc(S(=O)(=O)/C=C/c2cccnc2)c1
MW: 284.34
Fraction sp3: 0.07
HBA: 4
HBD: 0
Rotatable Bonds: 4
TPSA: 70.82
cLogP: 2.59228
Covalent Warhead: ✔️
Covalent Fragment: ✗

Activated double bonds (3)

Filter88_ene_sulfone

O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11

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O=S(=O)(/C=C/c1cccnc1)c1cccc(-c2ncccn2)c1

AGN-NEW-891393a6-10
0.542

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O=S(=O)(/C=C/c1cccnc1)c1cccc(-c2ccccc2F)c1

AGN-NEW-891393a6-8
0.519

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O=S(=O)(/C=C/c1cccnc1)c1cccc(-c2c(F)cccc2F)c1

AGN-NEW-891393a6-6
0.507

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O=S(=O)(/C=C/c1cccnc1)c1cccc(-c2ccc(F)cc2F)c1

AGN-NEW-891393a6-7
0.494

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CC(C)c1cc(Cl)cc(S(=O)(=O)/C=C/c2cccnc2)c1

AGN-NEW-891393a6-5
0.423

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COc1ccc(S(=O)(=O)/C=C/c2cccnc2)cc1-c1ncccn1

AGN-NEW-891393a6-11
0.422

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NS(=O)(=O)c1cccc(CC(=O)Nc2cccnc2)c1

CHA-MCP-85291e1d-2
0.282

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NS(=O)(=O)c1cccc(CCC(=O)Nc2cccnc2)c1

CHA-MCP-85291e1d-4
0.273

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NS(=O)(=O)c1cccc(CCNC(=O)Nc2cccnc2)c1

SAD-SAT-135344c3-10
0.261

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O=S(=O)(NC1(Cc2ccccc2)CCOCC1)c1cccnc1

NAU-LAT-445f63e5-7
0.258

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CS(=O)(=O)NCCc1cccnc1

ANT-DIA-b7f58f21-1
0.257

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O=C(CCl)N1CCN(S(=O)(=O)c2cccnc2)CC1

PEI-IMP-ca0b2813-1
0.256

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N#Cc1cccc(CC(=O)Nc2cccnc2)c1

ANN-UNI-26382800-5
0.256

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CNCc1cc(-c2ccccc2F)c(S(=O)(=O)c2cccnc2)[nH]1

MAK-UNK-0955449e-29
0.255

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N#Cc1c[nH]nc1Cc1cccnc1

STE-UNK-dfade101-1
0.253

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O=C(NCc1cccc(S(=O)(=O)N2CCCCC2)c1)Nc1cccnc1

MAK-UNK-009ebe36-7
0.253

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N#Cc1ccc(O)c(NC(=O)Cc2cccnc2)c1

BEN-DND-61647d40-8
0.244

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N#Cc1cccc(NC(=O)Cc2cccnc2)c1

DAR-DIA-23aa0b97-4
0.244

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N#Cc1cncc(NC(=O)Cc2cccnc2)c1

DAR-DIA-23aa0b97-6
0.244

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CCNc1ccc(C#N)cc1NCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-148caf23-5
0.243

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CNCc1cc(-c2cccc(CNc3ccc(C#N)cn3)c2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-148caf23-20
0.241

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CNCc1cc(-c2ccccc2F)n(S(=O)(=CCNc2ccc(C#N)cn2)c2cccnc2)c1

MAK-UNK-148caf23-14
0.241

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O=C1C(=O)N(Cc2cccnc2)c2ccccc21

DAR-DIA-53551c05-5
0.241

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CS(=O)(=O)c1cccc(S(=O)(=O)NCC(=O)Nc2cccnc2)c1

MAR-TRE-2fd8122f-2
0.239

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O=C(CCl)N1CCN(c2c(F)cc(N(c3ncccn3)S(=O)(=O)c3cccnc3)cc2F)CC1

NIM-UNI-310206f0-28
0.238

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N#Cc1cccc(N2CCN(C(=O)CCl)C(c3cccnc3)C2=O)c1

MIC-UNK-df342a3f-1
0.238

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NS(=O)(=O)c1cccc(C2(CC(=O)Nc3cccnc3)CCCC2)c1

CHR-SOS-e960e883-2
0.237

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NS(=O)(=O)Cc1cccc(CC(=O)Nc2cccnc2)c1

CHA-MCP-85291e1d-5
0.236

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CNCc1cc(-c2ccc(-c3ccccc3)nc2)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-0955449e-33
0.235

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CNCc1cc(-c2c(F)cccc2CNc2ccc(C#N)cn2)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-148caf23-23
0.235

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CNCc1cc(-c2cc(CNc3ccc(C#N)cn3)ccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-148caf23-22
0.235

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N#Cc1cccnc1

MAK-UNK-ca11b4f7-4
0.234

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O=C(O)CCc1cccc(S(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-9d18ae8c-47
0.233

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C=CC(=O)N(C(=O)Cc1cccc(Cl)c1)c1cccnc1

PET-UNK-e8c7a26f-2
0.233

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CNCc1cc(-c2ccc(CNc3ccc(C#N)cn3)cc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-148caf23-21
0.233

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N#Cc1ccc(NCCNCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)nc1

MAK-UNK-148caf23-8
0.231

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NS(=O)(=O)c1cccc(C2(CC(=O)Nc3cccnc3)CCC2)c1

CHR-SOS-e960e883-3
0.229

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O=C(CCl)N1CCN(c2c(F)cc(N(CC3CC3)S(=O)(=O)c3cccnc3)cc2F)CC1

NIM-UNI-310206f0-27
0.229

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Cc1ccncc1NC(=O)Cc1cccc(S(N)(=O)=O)c1

EDJ-MED-e58735b6-3
0.228

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N#Cc1ccc(NCc2cccc(NC(=O)Nc3cccnc3)c2)nc1

MAK-UNK-30aad1f1-6
0.228

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Cc1ccc(/C=C/S(=O)(=O)Nc2ccc(C#N)cn2)cc1

MAK-UNK-752736de-11
0.227

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

MAK-UNK-148caf23-2
0.227

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NS(=O)(=O)c1cccc(OC2(CC(=O)Nc3cccnc3)CC2)c1

CHR-SOS-70e4c98a-7
0.227

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CCNC(=O)c1cc(S(=O)(=O)NCc2cccnc2)ccc1OC

MAR-TRE-fd17a9b8-90
0.227

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CNCC1=CC(CNc2ccc(C#N)cn2)(S(=O)(=O)c2cccnc2)C(c2ccccc2F)=C1

MAK-UNK-148caf23-13
0.226

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CN(C)Cc1cc(-c2ccccc2)n(S(=O)(=O)c2cccnc2)c1

ANT-OPE-a517596a-1
0.226

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O=C(CCS(=O)(=O)Cc1ccccc1)Nc1cccnc1

MAR-TRE-04c86cea-97
0.225

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CC(=O)N1CCN(Cc2cccc(/C=C/S(N)(=O)=O)c2)CC1

JAN-GHE-1d98ec1c-8
0.225

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N#CC1(CCc2cccc(NC(=O)Nc3cccnc3)c2)CCC1

BAR-COM-21d20d65-7
0.224

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CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1CNc1ccc(C#N)cn1

MAK-UNK-148caf23-12
0.224

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CNCc1cc(-c2cccc(N3CCCc4ccc(S(N)(=O)=O)cc43)c2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-9a6be56d-21
0.224

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N#Cc1ccccc1NC(=O)Cc1cccnc1

ANT-DIA-3c79be55-2
0.224

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CC(CNc1ccc(C#N)cn1)Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-148caf23-9
0.222

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N#Cc1cnc(O)c(NC(=O)Cc2cccnc2)c1

BEN-DND-61647d40-7
0.222

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CC1(C)Cc2nc(NCc3cccnc3)c(C#N)cc2CO1

MAR-TRE-a3327163-55
0.222

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N#Cc1cccnc1NCc1cccnc1

MAR-TRE-0fda4e82-32
0.222

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CS(=O)(=O)NCCC(C(=O)Nc1cccnc1)c1cccc(Cl)c1

ADA-UNI-f8e79267-8
0.222

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NC(=O)CNS(=O)(=O)c1c[nH]c(C(=O)Nc2cccnc2)c1

MAR-TRE-2fd8122f-76
0.221

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CS(=O)(=O)c1ccncc1NC(=O)Cc1cccc(C#N)c1

SAD-SAT-24589cd1-3
0.221

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

NAU-LAT-445f63e5-4
0.221

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O=c1n(-c2ccccc2)ccn1-c1cccnc1

DAR-DIA-fc970077-3
0.221

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CCNc1ccc(C#N)c(NCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)n1

MAK-UNK-148caf23-3
0.220

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CC(C)(C)OC(=O)N(C(=O)Nc1cccc(C(C)(C)C#N)c1)c1cccnc1

WIL-UNI-5578df48-38
0.220

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NS(=O)(=O)c1cccc(C2(CC(=O)Nc3cccnc3)CCCCC2)c1

CHR-SOS-e960e883-1
0.220

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CS(=O)(=O)NCCc1ccc(C#N)cc1NC(=O)Nc1cccnc1

WAR-XCH-6eb0722e-1
0.220

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Cc1cccc(CC(=O)Nc2cnccc2C#N)c1

ALP-POS-95b75b4d-9
0.220

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N#CCCN(Cc1cccnc1)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-17
0.220

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N#Cc1cccc(CC(=O)Nc2cnccc2C#N)c1

SAD-SAT-24589cd1-5
0.220

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O=C(CCl)N1CCN(Cc2cccnc2)CC1

DRR-IMP-38dce17f-4
0.220

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

MAK-UNK-0955449e-32
0.219

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O=C(NCc1cccnc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1

MAR-TRE-fd17a9b8-62
0.219

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O=C1NC(c2cccnc2)C(=O)N1c1cccc(Cl)c1

JAN-GHE-83b26c96-18
0.218

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N#Cc1ccc(CC(=O)Nc2cccnc2)s1

DAR-DIA-842b4336-14
0.218

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

JAG-UCB-1d922829-1
0.218

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O=S(=O)(CCc1ccccc1)Nc1cccnc1

NAU-LAT-445f63e5-1
0.217

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O=S(=O)(Cc1ccc(F)cc1)Nc1cccnc1

NAU-LAT-445f63e5-2
0.217

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CC(NCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)Nc1ccc(C#N)cn1

MAK-UNK-148caf23-7
0.217

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N#Cc1ccc(Nc2cccc(NC(=O)Nc3cccnc3)c2)nc1

MAK-UNK-30aad1f1-8
0.216

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N#Cc1cc2c(nc1SCc1cccnc1)CCCCC2

MAR-TRE-14ce9fd6-42
0.216

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O=C(Nc1cccnc1)c1cccc(S(=O)(=O)N2CCOCC2)c1

KEI-TRE-d5e2018a-22
0.216

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O=C(Nc1cccnc1)c1ccc(CS(=O)(=O)N2CCOCC2)cc1

KEI-TRE-d5e2018a-36
0.216

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NC(=O)[C@H]1[C@@H](c2cccc(Cl)c2)C=C(Cc2cccnc2)[C@@H]1O

DAR-DIA-43a5904b-6
0.216

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N#Cc1ccncc1NC(=O)c1cccc(NC(=O)Nc2cccnc2)c1

MAK-UNK-10dfa458-24
0.216

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NC(=O)[C@H]1CC(Cc2cccnc2)=C[C@H]1c1cccc(I)c1

DAR-DIA-43a5904b-3
0.216

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NC(=O)[C@H]1C(O)C(Cc2cccnc2)=C[C@H]1c1cccc(Cl)c1

DAR-DIA-43a5904b-5
0.216

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CS(=O)(=O)Cc1ccc(C(=O)Nc2cccnc2)o1

ANT-DIA-3c79be55-4
0.216

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CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(CNc3ccc(C#N)cn3)c2)c1

MAK-UNK-148caf23-18
0.216

View
CC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccnc2)cc1

MAR-TRE-2fd8122f-98
0.215

View
CNCc1cc(-c2ccc(-c3ccc(-n4cnn(CS(C)(=O)=O)c4=O)cc3)cc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-0955449e-34
0.215

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CCNc1cc(N2CCN(S(=O)(=O)c3cccnc3)CC2)nc(C)n1

MAR-TRE-f5c2d31c-79
0.214

View
CNCc1cc(-c2ccccc2COC(=O)c2ccc(S(N)(=O)=O)cc2)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-de9577cf-5
0.214

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CNCc1cc(-c2cccc(OC(=O)c3ccc(S(N)(=O)=O)cc3)c2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-de9577cf-6
0.214

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COc1cccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccccc2)c1

KEI-TRE-d5e2018a-64
0.214

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N#Cc1ccc(NS(=O)(=O)/C=C/c2ccc(Cl)cc2)nc1

MAK-UNK-752736de-7
0.213

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O=S(=O)(Cc1cc(O)cc(Cl)c1)Nc1cccnc1

AGN-NEW-891393a6-3
0.213

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N#Cc1cncc(CC(=O)Nc2cccnc2)c1

DAR-DIA-23aa0b97-17
0.213

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N#Cc1cccc(N(CCC(=N)N)C(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-7
0.212

View
N#Cc1ccc(NC(=O)Nc2cccnc2)s1

DAR-DIA-842b4336-5
0.212

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O=C(Cc1cccc(Cl)c1)Nc1cccnc1

EDG-MED-0da5ad92-2
0.212

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CNCc1cc(-c2c(F)cccc2N2CCCc3ccc(S(N)(=O)=O)cc32)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-9a6be56d-24
0.211

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Discussion:

Contributor: Agnieszka K. Bronowska, Newcastle University - Fri, 20 Mar 2020 10:26:55 +0000