Molecule Details

BEN-VAN-ed886787-17 View Submission
CCNc1ccc(F)c(Cc2cc(NCC(=O)Nc3cccc(C(F)(F)F)c3)ccc2Cl)n1
Molecular Properties
SMILES:
CCNc1ccc(F)c(Cc2cc(NCC(=O)Nc3cccc(C(F)(F)F)c3)ccc2Cl)n1
MW: 480.893
Fraction sp3: 0.22
HBA: 4
HBD: 3
Rotatable Bonds: 8
TPSA: 66.05
cLogP: 5.9661
Covalent Warhead: ✗
Covalent Fragment: ✗

high halogen content (>3)

O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11

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CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5

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CCNc1ccc(F)c(Cc2cc(NCC(=O)Nc3cccc(Cl)c3)ccc2Cl)n1

BEN-VAN-ed886787-18
0.773

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CCNc1ccc(F)c(Cc2cc(NCC(=O)Nc3cccnc3)ccc2Cl)n1

BEN-VAN-ed886787-15
0.681

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CCNc1ccc(F)c(Cc2cc(NCC(=O)Nc3ccc(F)nc3)ccc2Cl)n1

BEN-VAN-ed886787-16
0.667

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C=CC(=O)NC(=O)CNc1ccc(Cl)c(Cc2nc(NCC)ccc2F)c1

BEN-VAN-ed886787-19
0.611

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CCNc1ccc(C#N)c(Cc2cc(NCC(=O)Nc3cccnc3)ccc2Cl)n1

BEN-VAN-ed886787-13
0.481

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CCNc1ccc(F)c(Cc2cc(OCC(=O)Nc3cccnc3)ccc2Cl)n1

BEN-VAN-ed886787-14
0.468

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CCNc1ccc(F)c(Cc2cccc(NCC(=O)Nc3cccnc3)c2)n1

BEN-VAN-ed886787-1
0.458

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CCNc1ccc(F)c(Cc2cccc(NCC(=O)Nc3cccnc3)c2)n1

JOH-UNK-14e6adc5-5
0.458

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CCNc1ccc(F)c(Cc2cc(Cl)cc(NCC(=O)Nc3cccnc3)c2)n1

BEN-VAN-ed886787-3
0.431

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CCNc1ccc(F)c(Cc2cc(Cl)cc(NCC(=O)Nc3cccnc3)c2)n1

BEN-VAN-c4cc60be-1
0.431

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CCNc1ccc(F)c(Cc2cc(Cl)cc(NCC(=O)Nc3ccc(F)nc3)c2)n1

BEN-VAN-ed886787-6
0.426

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CCNc1ccc(F)c(Cc2cc(CC)cc(NCC(=O)Nc3cccnc3)c2)n1

BEN-VAN-ed886787-9
0.414

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CCNc1ccc(F)c(Cc2cc(F)cc(NCC(=O)Nc3cccnc3)c2)n1

BEN-VAN-ed886787-2
0.414

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C=CC(=O)NC(=O)COc1ccc(Cl)c(Cc2nc(NCC)ccc2F)c1

BEN-VAN-ed886787-20
0.413

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CCNc1ccc(F)c(Cc2cc(CC)cc(NCC(=O)Nc3ccc(F)nc3)c2)n1

BEN-VAN-ed886787-8
0.409

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CCNc1ccc(F)c(Cc2cc(C)cc(NCC(=O)Nc3ccc(F)nc3)c2)n1

BEN-VAN-ed886787-7
0.409

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CCNc1ccc(F)c(Cc2cc(F)cc(NCC(=O)Nc3ccc(F)nc3)c2)n1

BEN-VAN-ed886787-5
0.409

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C=CC(=O)NC(=O)CNc1cc(C)cc(Cc2nc(NCC)ccc2F)c1

BEN-VAN-ed886787-10
0.357

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C=CC(=O)NC(=O)CNc1cc(CC)cc(Cc2nc(NCC)ccc2F)c1

BEN-VAN-ed886787-12
0.348

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C=CC(=O)NC(=O)CNc1cc(F)cc(Cc2nc(NCC)ccc2F)c1

BEN-VAN-ed886787-4
0.348

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CCNc1ccc(C#N)c(Cc2cc(OCC(=O)Nc3cccnc3)ccc2Cl)n1

BEN-VAN-ed886787-11
0.317

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CC(=O)N(CC(=O)Nc1ccc(F)c(Cl)c1)c1cccc(C(F)(F)F)c1

JAG-UCB-1d922829-6
0.309

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Cn1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2c1=O

LON-WEI-4d77710c-23
0.277

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Cn1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-23
0.277

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C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1cccc(C(F)(F)F)c1)c1cccnc1

LON-WEI-adc59df6-15
0.276

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Cc1nn(-c2ccccc2)c(Nc2cccc(C(F)(F)F)c2)c1NS(C)(=O)=O

ROD-LAS-d5538ff9-1
0.272

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Cc1ccncc1NC(=O)Cc1cccc(C(F)(F)F)c1

JAN-GHE-83b26c96-14
0.271

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Cc1ccncc1NC(=O)Cc1cccc(C(F)(F)F)c1

DAR-DIA-0cde14eb-76
0.271

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Cc1ccncc1NC(=O)Cc1cccc(C(F)(F)F)c1

ALP-POS-95b75b4d-3
0.271

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COC(=O)c1ccncc1NC(=O)Cc1cccc(C(F)(F)F)c1

JOH-UNI-61f30276-4
0.257

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Cc1ccncc1NC(=O)Cc1cccc(C(C)(F)F)c1

DAR-DIA-0cde14eb-79
0.255

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O=C(Cc1cccc(C(F)(F)F)c1)Nc1cnccc1C(=O)O

JOH-UNI-abfda500-7
0.255

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Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1cncc(C(N)=O)c1

MAR-UCB-195bc32d-32
0.254

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Cc1ccc(NC(=O)Cc2cccc(Cl)c2)cn1

EDG-MED-0da5ad92-13
0.250

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O=C(COc1ccccc1Cl)Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1

MAT-POS-b5746674-73
0.250

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O=C(CNC(=O)C(=O)Nc1ccc(F)c(Cl)c1)Nc1cccnc1

WIL-UNI-1faa9b10-8
0.248

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Cc1[nH]ncc1CC(=O)Nc1cccc(Cl)c1

MIC-UNK-66895286-3
0.248

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Cc1ccncc1CC(=O)Nc1cccc(Cl)c1

EDJ-MED-49816e9b-1
0.245

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O=C(CCl)NCC(=O)Nc1ccc(F)c(F)c1

MAR-TRE-6a44bbf2-16
0.245

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O=C(Cc1ccc2ccccc2c1)Nc1cc(C(F)(F)F)ccn1

ALV-UNI-7ff1a6f9-46
0.243

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COCCn1cc(CCNC(=O)Nc2ccc(F)c(Cl)c2)c2cccnc21

MAR-TRE-3159af1a-64
0.238

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CCc1nc(SCC(=O)Nc2ccc(F)c(Cl)c2)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-24
0.238

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Cc1cc(C(F)(F)F)nc2n[nH]c(NC(=O)Cc3cccc(Cl)c3)c12

EDJ-MED-c8e7a002-5
0.237

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CCC(F)(F)c1cccc(CC(=O)Nc2cnccc2C)c1

DAR-DIA-0cde14eb-77
0.237

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O=C(Cc1cccc(C(F)(F)F)c1)Nc1cncc2ccccc12

RAL-THA-2d450e86-31
0.237

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1C(F)(F)F

JIN-POS-6dc588a4-4
0.236

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1C(F)(F)F

SAM-UNK-2684b532-12
0.236

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CS(=O)(=O)NCCc1cc(NCC(=O)Nc2cccnc2)c2ccncc2c1Cl

SER-UNI-985a0e14-1
0.236

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Cc1noc([C@@H](C)S(=O)(=O)Cc2cccc(C(F)(F)F)c2)n1

JAG-UCB-a3ef7265-21
0.234

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COC(=O)c1cc(NC(=O)NC(CO)c2cccc(F)c2)ccc1Cl

WIL-UNI-1faa9b10-31
0.233

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O=C(Cc1cnc(O)c2ccccc12)Nc1cccc(Cl)c1

MIC-UNK-66895286-5
0.232

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CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1

AAR-UNI-c25c2f1e-40
0.231

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Cc1cccc(NCC(=O)NCCCCl)c1

MAK-UNK-af83ef51-13
0.231

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O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccccc1Sc1ncc([N+](=O)[O-])s1

LON-WEI-4d77710c-69
0.230

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O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccccc1Sc1ncc([N+](=O)[O-])s1

LON-WEI-5e7d1b3e-69
0.230

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Cc1cc(O)ncc1CC(=O)Nc1cccc(Cl)c1

MIC-UNK-66895286-4
0.229

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O=C(Cc1cn[nH]c1)Nc1cccc(Cl)c1

MIC-UNK-66895286-2
0.229

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O=C(Cc1cccc(Cl)c1)Nc1n[nH]c2ccncc12

EDJ-MED-c8e7a002-16
0.228

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Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1ncccc1-c1ccncn1

MAR-UCB-195bc32d-35
0.227

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CCC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-7a704a63-9
0.226

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CCC(CC#N)NC(=O)C(=O)Nc1cccc(-n2nccc2C(F)(F)F)c1

UNK-CYC-68f84b31-43
0.226

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CC(C)(C)c1ccncc1NC(=O)Cc1cccc(Cl)c1

RUB-POS-1325a9ea-19
0.225

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Cc1ccncc1NC(=O)C(F)(F)c1cccc(Cl)c1

JAN-GHE-83b26c96-23
0.225

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CN(C)c1cc2c(NC(=O)Cc3cccc(Cl)c3)cncc2cc1F

PET-UNK-d899bab6-2
0.225

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Cc1cncc(NC(=O)Cc2cccc(Cl)c2)c1

EDG-MED-0da5ad92-12
0.224

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Cc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

RUB-POS-1325a9ea-4
0.224

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O=C(Cn1ncc2ccccc21)Nc1cccc(Cl)c1

BEN-DND-61647d40-11
0.223

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O=C(Cc1cccc(Cl)c1)Nc1cncn1-c1ccccc1F

BEN-DND-1e24cf73-5
0.222

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Nc1cn(CC(=O)Nc2cccc(Cl)c2)nn1

JAG-UCB-252a2f58-1
0.222

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cccc(C(F)(F)F)c12

MIC-UNK-668ac5de-1
0.222

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CC(C)(CNC(=O)CNc1cccc(N2CCCC2=O)c1)c1ccncc1

AAR-UNI-c25c2f1e-61
0.221

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CS(=O)(=O)Nc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

MAT-POS-90fd5f68-30
0.221

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CC(=O)N(CC(=O)Nc1ccc(F)c(Cl)c1)c1cccc(Cl)c1

JAG-UCB-1d922829-4
0.221

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Cc1cccc(NC(=O)CN2C(=O)C(=O)c3ccccc32)c1

LOR-NOR-30067bb9-8
0.221

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O=C(Cc1cncc2cnccc12)Nc1cccc(Cl)c1

BEN-DND-61647d40-15
0.221

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

MAR-TRE-6c5ef77a-51
0.220

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CC(c1cccc(NC(=O)Cc2cnccc2Cl)c1)N1CCOCC1

BAR-COM-4e090d3a-66
0.220

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COCc1cc(C)nc(SCC(=O)Nc2cccc(F)c2)c1C#N

MAR-TRE-6c5ef77a-17
0.220

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O=C(Cc1c[nH]c2ncccc12)Nc1cccc(Cl)c1

DAR-DIA-23aa0b97-12
0.219

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CC(C)(C)Oc1ccncc1NC(=O)Cc1cccc(Cl)c1

JIN-POS-6dc588a4-6
0.219

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O=C(CNc1ccc(Cl)c(Br)c1)NCc1cccnc1

SER-UNI-985a0e14-2
0.219

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CCC(O)(C(=O)Nc1cnccc1C)c1cccc(Cl)c1

BAR-COM-0f94fc3d-38
0.219

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O=C(Cc1cncc2ccncc12)Nc1cccc(Cl)c1

BEN-DND-61647d40-16
0.219

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CC(C)(C)c1cccc(NC(=O)Nc2cccnc2)c1

WIL-UNI-5578df48-21
0.219

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O=C(Cc1cccc(Cl)c1)Nc1cccnc1

EDG-MED-0da5ad92-2
0.219

View
O=C(Cc1cccc(Cl)c1)Nc1cn[nH]c1

MIC-UNK-66895286-1
0.219

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[NH]c1ccc(F)c(Cc2cccc([N]CC(=O)Nc3cccnc3)c2)n1

JOH-UNK-14e6adc5-3
0.219

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CC(C)(O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-c20a539d-4
0.218

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CC(=O)N(CC(=O)Nc1ccc(F)c(Cl)c1)c1cccc(C#N)c1

JAG-UCB-1d922829-5
0.218

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CSc1nc(N)nc(SCC(=O)Nc2cccc(F)c2)c1C#N

MAR-TRE-f5c2d31c-6
0.218

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CSc1nc(N)nc(SCC(=O)Nc2cccc(F)c2)c1C#N

MAR-TRE-6c5ef77a-47
0.218

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CCC(C(=O)Nc1ccc(Cl)cc1)[C@@H]1CCC[C@H]1C(F)(F)F

JON-UNI-4b544d07-5
0.218

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O=C(NCCc1ccccc1Cl)Nc1cccnc1

MAK-UNK-d1e89583-8
0.218

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CCS(=O)(=O)Nc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

MAT-POS-c20a539d-7
0.218

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O=C(Cc1cccc(Cl)c1)Nc1n[nH]c2ccc(F)cc12

EDJ-MED-c8e7a002-9
0.217

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O=C(CCl)N1CCN(c2cccc(C(F)(F)F)c2)CC1

MAT-POS-162a9720-2
0.217

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O=C(CCl)N1CCN(c2cccc(C(F)(F)F)c2)CC1

NIL-NON-a189c016-1
0.217

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O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1

AAR-UNI-c25c2f1e-46
0.217

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Cc1nc(NCCNC(=O)Nc2cccc(Cl)c2)cc(N2CCOCC2)n1

MAR-TRE-f5c2d31c-11
0.216

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1Cl

ALP-POS-95b75b4d-8
0.215

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Discussion:

Contributor: Benjamin P. Brown, Vanderbilt University, Laboratory of Jens Meiler - Mon, 23 Mar 2020 22:49:38 +0000