Molecule Details

ROB-UNI-f098ae62-1 View Submission
O=C(Oc1cccnc1)N(c1cccc(C(F)(F)F)c1)c1cccc2c1CCOC2
Molecular Properties
SMILES:
O=C(Oc1cccnc1)N(c1cccc(C(F)(F)F)c1)c1cccc2c1CCOC2
MW: 414.12
Fraction sp3: 0.18
HBA: 4
HBD: 0
Rotatable Bonds: 3
TPSA: 51.66
cLogP: 5.51
Covalent Warhead: ✗
Covalent Fragment: ✗

carbamate include di-substitued N

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

LON-WEI-4d77710c-69

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O=C(Oc1cncc(F)c1)N(CCc1cccc(F)c1)c1cc(F)cc2c1CCOC2

ROB-UNI-7f6c0db7-1
0.314

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CC(C)(C)c1cccc(N(C(=O)Nc2cccnc2)c2ccc3cnccc3c2)c1

BEN-BAS-e0d85f98-1
0.286

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CC(C)(C#N)c1cccc(N(C(=O)Nc2cccnc2)c2ccc(F)cc2)c1

WIL-UNI-5578df48-33
0.272

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COc1ccc(N(C(=O)Nc2cccc(C(C)(C)C#N)c2)c2cccnc2)cc1

WIL-UNI-5578df48-39
0.270

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O=C(O)c1cccc(N(C(=O)Nc2cccnc2)c2ccccc2)c1

EMI-TUK-a58865cc-3
0.257

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

DAR-DIA-43a5904b-4
0.254

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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
0.254

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O=C(Nc1cccnc1)N(c1ccccc1)c1cccc([N+](=O)[O-])c1

EMI-TUK-a58865cc-2
0.250

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N=C(N)c1cccc(N(C(=O)Nc2cccnc2)c2ccccc2)c1

EMI-TUK-a58865cc-1
0.248

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COc1ccc(N(C(=O)Nc2ccccc2)c2cccnc2)cc1

WIL-UNI-5578df48-5
0.248

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C=CC(=O)N(c1ccc(C(F)(F)F)cc1CC)C(C(=O)NC(C)(C)C)c1cccnc1

ERI-UCB-fbdd3ea1-16
0.244

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

WIL-UNI-5578df48-38
0.243

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C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)NC1CC1)c1cccnc1

NIM-NMI-8bb27a2b-17
0.243

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CC(=O)Nc1ncn(N(C(=O)Oc2ccccc2)c2cccnc2)n1

BEN-BAS-589c65df-1
0.243

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C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C)(C(=O)Nc1ccc(OC)cc1)c1cccnc1

RAL-MED-9a5eb9cb-2
0.242

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O=C(Nc1cccnc1)C1CC(=O)N(c2cccc(C(F)(F)F)c2)C1

KEI-TRE-d5e2018a-94
0.241

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C=CC(=O)N(c1ccc(C(F)(F)F)cc1C)C(C(=O)NC(C)(C)C)c1cccnc1

ERI-UCB-fbdd3ea1-15
0.239

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Cc1nnc(N(C(=O)Nc2cccnc2)c2cccc(F)c2)s1

ASH-UNK-40b46b30-1
0.239

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O=C(Nc1cncc2ccccc12)N(CCc1cccc(F)c1)c1cc(F)cc2c1CCOC2

ROB-UNI-30edb307-1
0.239

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CS(=O)(=O)c1ccc(N(C(=O)Nc2cccnc2)c2ccccc2)cn1

MAK-UNK-f0bfc2e0-1
0.239

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C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1ccc(OC)cc1)c1cccnc1

LON-WEI-b8d98729-27
0.238

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)c1ccc2c(c1)CCOC2

ALP-POS-e980f4ea-47
0.237

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C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)NC1CCCC1)c1cccnc1

RAL-MED-9a5eb9cb-15
0.235

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C=CC(=O)N(c1ccc(C(F)(F)F)cc1C(C)C)C(C(=O)NC(C)(C)C)c1cccnc1

ERI-UCB-fbdd3ea1-17
0.235

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CC(=O)N(c1cccc(CN2CCOCC2)c1)c1cnccc1C

SAD-SAT-7d5528d9-3
0.235

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O=C(Nc1ccccc1)N(c1ccccc1)c1cccnc1

WIL-UNI-5578df48-6
0.235

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O=C(CN(C(=O)Nc1cccnc1)c1ccccc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1

KAY-MCD-59dc2eb3-1
0.234

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C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1ccc(OC(F)(F)F)cc1)c1cccnc1

NIM-NMI-8bb27a2b-25
0.234

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C/C=C/C(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1ccc(OC)cc1)c1cccnc1

RAL-MED-9a5eb9cb-4
0.234

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C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1ccccn1)c1cccnc1

BRU-LEF-8bac3ce8-1
0.233

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

RAL-MED-9a5eb9cb-11
0.231

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CC(C)(C)c1ccc(N(C(=O)C2CCCO2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-02c6a514-17
0.231

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O=C(Nc1ccccc1)N(c1ccc(F)cc1)c1cccnc1

WIL-UNI-5578df48-7
0.231

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)c1ccc2c(c1)COCC2

ALP-POS-e980f4ea-53
0.230

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COc1cccc(N(C(C)C(=O)Nc2cccnc2)S(C)(=O)=O)c1

KEI-TRE-d5e2018a-34
0.230

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CCC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1ccc(OC)cc1)c1cccnc1

RAL-MED-9a5eb9cb-1
0.230

View
C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)NCC(=O)OC(C)(C)C)c1cccnc1

NIM-NMI-8bb27a2b-23
0.230

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C=CC(=O)N(c1cnc(OC)c(C#N)c1)C(C(=O)NC(C)(C)C)c1cccnc1

LON-WEI-adc59df6-65
0.228

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C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)NCC(=O)OC)c1cccnc1

NIM-NMI-8bb27a2b-19
0.227

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C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1ccc(OC)cc1C)c1cccnc1

LON-WEI-b8d98729-37
0.227

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O=C(NCC1CC1)N(C(=O)c1ccccc1)c1cccnc1

MIC-SGC-657978c3-6
0.226

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CC(C)(C)OC(=O)N(C(=O)Nc1cccnc1)c1ccccc1

WIL-UNI-5578df48-4
0.226

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C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)NC(C)(C)C)c1cccnc1

RAL-MED-9a5eb9cb-12
0.226

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C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)NC(C)(C)C)c1cccnc1

ERI-UCB-fbdd3ea1-4
0.226

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc2c(c1)CCOC2

ALP-POS-ced8ea4d-47
0.225

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc2c(c1)CCOC2

BRU-THA-92256091-55
0.225

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COc1ccc(NC(=O)C(c2cccnc2)N(C(=O)/C=C/CN(C)C)c2ccc(C(F)(F)F)cc2)cc1

RAL-MED-9a5eb9cb-5
0.225

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NNNS(=O)(=O)c1cccc(C(=O)Oc2cncc(Br)c2)c1

JON-UIO-d041ac75-11
0.223

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CC(=O)NCc1ccc(C(=O)N(c2ccccc2)c2cccnc2)[nH]1

JAC-SHE-fc18d444-1
0.223

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

ALP-POS-95b75b4d-3
0.222

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

DAR-DIA-0cde14eb-76
0.222

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

JAN-GHE-83b26c96-14
0.222

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COc1cccc(C(C(=O)O)C(=O)Nc2cccnc2)c1

MAR-TRE-2fd8122f-97
0.222

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O=C(N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O)c1cccnc1

MAR-TRE-e86a56b5-35
0.222

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O=C(c1cccc2cccnc12)N1CCN(c2cccc(C(F)(F)F)c2)CC1

UNK-UNK-2ede4078-24
0.222

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N#Cc1cc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)ccc1Oc1ccc(C(F)(F)F)cc1

ALP-POS-b0bc6a46-27
0.221

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N#Cc1cc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)ccc1Oc1ccc(C(F)(F)F)cc1

ALP-POS-02c6a514-43
0.221

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C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)NC1CCCCC1)c1cccnc1

NIM-NMI-8bb27a2b-15
0.221

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C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)NC)c1cccnc1

RAL-MED-9a5eb9cb-10
0.221

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

JOH-UNI-61f30276-4
0.221

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O=C(Nc1cccnc1)Nc1cccc2c1C2

SAD-SAT-cefd50cc-1
0.221

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O=C(CCl)N(c1cccnc1)C1CCS(=O)(=O)C1

DAN-PUR-3907f623-3
0.221

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O=C(NC1CC1)N(C(=O)c1ccccc1)c1cccnc1

MIC-SGC-657978c3-8
0.221

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)C1CCCO1)c1ccc(-c2n[nH]c3c2COCC3)cc1

ALP-POS-780445ae-9
0.220

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc2c(c1)COCC2

ALP-POS-ced8ea4d-53
0.220

View
COc1cccc(C(=O)N(c2ccc(C(C)(C)C)cc2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)c1

ALP-POS-02c6a514-25
0.220

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CCOCC1)c1cccnc1

LON-WEI-adc59df6-39
0.220

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C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)NCC(=O)OCC)c1cccnc1

NIM-NMI-8bb27a2b-18
0.220

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

KEI-TRE-d5e2018a-22
0.219

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

WIL-UNI-5578df48-22
0.219

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CC(C)(C)c1ccc(N(C(=O)c2[nH]nc(O)c2CCO)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-305f6ec3-51
0.219

View
C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

LON-WEI-babf2c61-9
0.219

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O=C(Nc1cccnc1)N(c1ccccc1)c1ccccc1

WIL-UNI-5578df48-2
0.219

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C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1ccc2ccccc2c1)c1cccnc1

NIM-NMI-8bb27a2b-26
0.219

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O=C(Nc1cccnc1)N(CN1CCOCC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-1
0.218

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NS(=O)(=O)c1ccc2c(c1)N(CC(=O)Nc1cccnc1)CCC2

TAM-UNI-c140e31a-6
0.218

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc2c(c1)COCC2

BRU-THA-92256091-54
0.218

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

JOH-UNI-abfda500-7
0.218

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O=C(Nc1cncc2ccccc12)C1CCOc2ccc(C(F)(F)F)cc21

RAL-THA-05e671eb-6
0.218

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(-c2n[nH]c3c2COCC3)cc1

ALP-POS-b0bc6a46-16
0.218

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(-c2n[nH]c3c2COCC3)cc1

ALP-POS-02c6a514-27
0.218

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

JAG-UCB-1d922829-6
0.217

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C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)NCc1cccc(Cl)c1)c1cccnc1

NIM-NMI-8bb27a2b-27
0.217

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COc1ccc(C(C(=O)NCc2ccccc2)N(C(=O)Cn2nnc3ccccc32)c2cccc(C(F)(F)F)c2)cc1

MAR-LAB-ff9967db-12
0.217

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CC(C)(C)c1ccc(N(C(=O)c2onc3c2CCCC3)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-305f6ec3-47
0.217

View
NS(=O)(=O)c1cccc(Oc2cc(Cl)cc(C(=O)Nc3cccnc3)c2)c1

CHR-SOS-7098f804-22
0.217

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C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)NCCC(C)C)c1cccnc1

NIM-NMI-8bb27a2b-24
0.217

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Cc1cccc(N(C(C)C(=O)Nc2cccnc2)S(C)(=O)=O)c1

KEI-TRE-d5e2018a-29
0.216

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

MAR-TRE-3e4e6814-34
0.216

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CC(C(=O)Nc1cccnc1)N(c1cccc(F)c1)S(C)(=O)=O

KEI-TRE-d5e2018a-25
0.216

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

KEI-TRE-d5e2018a-32
0.216

View
O=C(Nc1cncc2ccc(C(F)(F)F)cc12)C1CCOc2ccc(Cl)cc21

MAT-POS-8293a91a-3
0.216

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N#Cc1cncc(NC(=O)Nc2cccnc2)c1Oc1cccc(S(N)(=O)=O)c1

CHR-SOS-363cfb78-5
0.216

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C=CC(=O)N(c1ccc(C2CCOC2)cc1)C(C(=O)NC(C)(C)C)c1cccnc1

LON-WEI-adc59df6-83
0.216

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

WIL-UNI-5578df48-21
0.216

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NC(N)(O)c1cccc(C(=O)Oc2cncc(Br)c2)c1

JON-UIO-d041ac75-8
0.215

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

IND-SYN-6c8299e8-2
0.215

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O=C(NC[C@H](O)c1ccc2c(c1)CCO2)C(=O)Nc1cccnc1

MAR-TRE-3e4e6814-56
0.215

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O=C(Nc1cccnc1)N(CCN1CCOCC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-6
0.215

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O=C(NCc1cccc(C(F)(F)F)c1)c1ccc(NS(=O)(=O)/C=C/c2ccccc2)cc1

TAT-ENA-80bfd3e5-35
0.215

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Discussion:

Contributor: Robbie Mcilwaine, University of Leeds - Thu, 15 Apr 2021 18:02:23 +0000