Molecule Details

JON-UIO-d041ac75-7 View Submission
Nc1cc2cccc(C(=O)Sc3cncc(Br)c3)c2c(N)n1
Molecular Properties
SMILES:
Nc1cc2cccc(C(=O)Sc3cncc(Br)c3)c2c(N)n1
MW: 373.98
Fraction sp3: 0.0
HBA: 6
HBD: 2
Rotatable Bonds: 2
TPSA: 94.89
cLogP: 3.49
Covalent Warhead: ✗
Covalent Fragment: ✗

aryl_thiocarbonyl

thioester

thioester

Thiocarboxylic acids and their derivatives

Filter9_metal

aniline

aryl bromide

reactive_carbonyls

Nc1cc2cccc(C(=O)Sc3cncc(F)c3)c2c(O)n1

JON-UIO-d041ac75-6
0.494

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NC(=O)Oc1c(Br)cccc1C(=O)Sc1cncc(Br)c1

JON-UIO-d041ac75-10
0.450

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O=C(Sc1cncc(Br)c1)c1ccccc1

JON-UIO-d041ac75-1
0.423

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O=C(Sc1cncc(F)c1)c1ccccc1

JON-UIO-d041ac75-2
0.259

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NNc1cccc(C(=O)Oc2cncc(Br)c2)c1

JON-UIO-d041ac75-4
0.231

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O=C(c1cncc2ccccc12)N1CCN(c2cccc(Cl)c2)C(=O)C1

ERI-UCB-d6de1f3c-2
0.231

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O=C(Oc1cncc(Br)c1)c1ccccc1P

JON-UIO-d041ac75-3
0.230

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O=C(c1cncc2ccccc12)N1CCN(c2cc(Cl)cc(Cl)c2)C(=O)C1

MIC-UNK-b9827f26-2
0.225

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O=C(Nc1ccccc1)Nc1cnccc1Oc1cccc(Br)c1

WIL-UNI-5578df48-13
0.220

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O=C(c1cncc2ccccc12)N1CCN(c2ccc(Cl)c(Cl)c2)C(=O)C1

MIC-UNK-b9827f26-1
0.219

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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(c1cncc(Br)c1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-86
0.213

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

UNK-UNK-2ede4078-24
0.212

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

MAR-UCB-195bc32d-32
0.211

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Cc1ccc(Cl)cc1N1CCN(C(=O)c2cncc3ccccc23)CC1=O

MIC-UNK-b9827f26-5
0.209

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O=C(c1cncc2ccccc12)N1CCOc2ccc(Cl)cc2C1

VLA-UNK-58704097-1
0.208

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Cc1noc(CC(NC(=O)NC(c2cncc(Br)c2)C2CC2)c2ccccc2)n1

BAR-COM-4e090d3a-46
0.207

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O=C(Oc1cncc(Br)c1)c1ccccn1

MAR-LAB-ca4662a6-10
0.207

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COc1ccncc1NC(=O)C(O)c1cccc(Br)c1

BAR-COM-0f94fc3d-23
0.204

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O=C(c1cccc2[nH]ccc12)C(F)(F)c1cncc(Cl)c1

JOH-UNI-0304dea8-1
0.204

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O=C(CF)Oc1cncc(Br)c1

JON-UIO-d041ac75-12
0.203

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O=C(c1ccc(-c2ccc(Cl)cc2)o1)C(F)(F)c1cncc(Br)c1

MAD-UNK-2e40074f-1
0.202

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O=C(c1ccc(-c2ccc(Cl)cc2)o1)C(F)(F)c1cncc(Br)c1

MAD-UNK-1ae5b2f6-1
0.202

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Cc1c(Cl)cccc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-20
0.202

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Cc1c(Cl)cccc1CC(=O)Nc1cncc2ccccc12

MAT-POS-afd4d4fd-1
0.202

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C#CC(=O)c1cccc2cncc(NC(=O)Cc3cccc(Cl)c3)c12

JOH-UNI-ee5ed7c8-1
0.202

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C#CC(=O)c1cccc2cncc(NC(=O)Cc3cccc(Cl)c3)c12

JOH-UNI-3fc3434e-1
0.202

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O=C(c1cncc2ccccc12)N1CCN(c2cc(Cl)ccc2Cl)C(=O)C1

MIC-UNK-b9827f26-3
0.200

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

JON-UIO-d041ac75-11
0.200

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O=C(c1cncc2ccccc12)N1CCN(c2ccccc2)CC1

MAR-UCB-f313ec4d-6
0.200

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CCc1nnnn1-c1ccccc1NC(=O)C1(c2cncc(Br)c2)CC1

BAR-COM-4e090d3a-16
0.198

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Cc1ccc2cccc(C(=O)N3CCN(c4cccc(O)c4)CC3)c2n1

UNK-UNK-2ede4078-99
0.198

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Nc1cccc(C(=O)Oc2cncc(Cl)c2)c1Cl

JON-UIO-25071d63-6
0.198

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O=C(c1cncc2ccccc12)N1CCN(c2cccc(Cl)c2)CC1

MAT-POS-54c4bf04-3
0.196

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O=C(Oc1cncc(Cl)c1)c1cccc2c[nH]cc12

JON-UIO-314afe9d-1
0.196

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COc1ccc(Cl)cc1N1CCN(C(=O)c2cncc3ccccc23)CC1=O

MIC-UNK-b9827f26-4
0.195

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C#CC(=O)c1cccc2cncc(N(C)C(=O)Cc3cccc(Cl)c3)c12

JOH-UNI-ee5ed7c8-5
0.194

View
C#CC(=O)c1cccc2cncc(N(C)C(=O)Cc3cccc(Cl)c3)c12

JOH-UNI-3fc3434e-5
0.194

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)(C)C)c1cncc(Br)c1

LON-WEI-adc59df6-54
0.194

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

MIC-UNK-51049f1a-6
0.194

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O=S(=O)(Cc1cccc(Cl)c1)Nc1cncc2ccccc12

ALP-POS-76eab5ce-1
0.194

View
O=C(Cc1cccc(Br)c1)Nc1cncc2ccccc12

PET-UNK-c9c1e0d8-1
0.194

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O=C(NCc1cccc(Cl)c1)c1cncc2ccccc12

ALP-POS-76eab5ce-2
0.194

View
Nc1cncc(OC(=O)c2cccc(N)c2)c1

JON-UIO-56032f80-1
0.193

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O=C(Nc1cccc(C2(F)CC2)c1)Nc1cncc2ccccc12

DAR-DIA-0cde14eb-52
0.192

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Cn1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c21

PET-UNK-e274cad4-6
0.192

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N[C@@H](C(=O)Nc1cncc2ccccc12)c1ccccc1

MAK-UNK-f481d203-3
0.191

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NC(C(=O)Nc1cncc2ccccc12)c1ccccc1

MAK-UNK-919546f0-2
0.191

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N[C@H](C(=O)Nc1cncc2ccccc12)c1ccccc1

MAK-UNK-f481d203-4
0.191

View
O=C(Oc1cncc(Cl)c1)c1cccc(Br)c1P

JON-UIO-25071d63-2
0.191

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Cc1c(N)cncc1NC(=O)Nc1ccccc1

TRY-UNI-714a760b-8
0.191

View
O=C1CC(C(=O)Nc2cncc3ccccc23)c2cc(Br)ccc2N1

MAT-POS-8d5af1ef-1
0.191

View
NCc1cccc(C[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)c1

JAG-UCB-706446eb-8
0.190

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O=C(Oc1cncc(Cl)c1)c1cc2ccccc2o1

OLE-CAR-5b17bec5-2
0.189

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Nc1cncc(NC(=O)Nc2ccccc2)c1

SID-ELM-2583a2cd-5
0.188

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O=C(Nc1cncc(Cl)c1)c1cccc2[nH]ccc12

NAU-LAT-356bd3c2-2
0.188

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

MAT-POS-90fd5f68-27
0.187

View
CNS(=O)(=O)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

MAT-POS-90fd5f68-35
0.187

View
N#Cc1cnc(SCC(=O)N2CCc3cc(Br)ccc32)nc1N

MAR-TRE-0fda4e82-4
0.187

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2cnn(C3COC3)c12

EDJ-MED-239d8ca5-2
0.187

View
CC(C(=O)Nc1cncc2ccccc12)c1cccc(C2(F)CC2)c1

DAR-DIA-0cde14eb-57
0.187

View
O=C(Cc1cccc(Cl)c1)N(C(=O)C1CC1C(F)(F)F)c1cncc2ccccc12

JOH-UNI-a38a7bdd-6
0.186

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Cc1sc2nc(SCC(=O)NCCO)nc(N)c2c1C

MAR-TRE-fd17a9b8-14
0.186

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Cc1sc2nc(SCC(=O)NCCO)nc(N)c2c1C

MAR-TRE-f5c2d31c-16
0.186

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Cc1sc2nc(SCc3ccc(C(=O)NCCO)cc3)nc(N)c2c1C

MAR-TRE-f5c2d31c-73
0.185

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CC(=O)c1ccc(N2CCN(C(=O)c3cccc4cccnc34)CC2)c(F)c1

UNK-UNK-2ede4078-74
0.185

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Nc1nc(SCC(=O)NCCO)nc2sc3c(c12)CCCC3

MAR-TRE-f5c2d31c-21
0.184

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O=C(NCCc1cncc(Nc2ccccc2Nc2ccccc2)c1)Nc1ccccc1

WES-WAB-6f418dc2-1
0.184

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N=C(N)c1cncc(OC(=O)c2cccc3[nH]ccc23)c1

JON-UIO-56032f80-6
0.184

View
Cc1c(N)cncc1NC(=O)C(C)c1cccc(Cl)c1

TRY-UNI-714a760b-15
0.184

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

EDG-MED-0da5ad92-12
0.183

View
O=C(Oc1cncc(Cl)c1)c1cccc(P)c1Cl

JON-UIO-314afe9d-7
0.183

View
O=C(Oc1cncc(F)c1)c1cccc(OBr)c1

JON-UIO-56032f80-4
0.183

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O=C(Oc1cncc(Cl)c1)c1cccc(P)c1Cl

JON-UIO-e1edb2d8-3
0.183

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

JOH-UNI-3fc3434e-3
0.183

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NC(=O)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

MAT-POS-90fd5f68-19
0.183

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

JOH-UNI-ee5ed7c8-3
0.183

View
C#C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

PET-UNK-29afea89-1
0.183

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O=C(c1cncc2ccccc12)C(F)(F)CC1CN(c2cccc(Cl)c2)C1

MIC-UNK-c5a20098-3
0.182

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O=C1Nc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)O1

VLA-UNK-f49ebb87-1
0.182

View
CNC(=O)c1ccc2cncc(N)c2c1

EDJ-MED-39aed21e-1
0.182

View
NC(=O)c1cc(C(=O)c2ccccc2)cc2nc3c(C(=O)O)cccc3nc12

BER-UNK-c44c38d5-3
0.182

View
O=C(Oc1cncc(F)c1)c1cccc2[nH]ccc12

JON-UIO-56032f80-3
0.182

View
O=C(Cc1cncc2ccccc12)NCc1cccc(Cl)c1

DAR-DIA-6a49afbe-1
0.182

View
CS(=O)(=O)c1cc(Cl)c2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

EDJ-MED-c5ca5386-2
0.181

View
CN(C)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

MAT-POS-90fd5f68-25
0.181

View
N#Cc1cnc(SCC(=O)Nc2ccc(Cl)c(Br)c2)nc1N

MAR-TRE-6c5ef77a-45
0.181

View
CC(=O)NC(C(=O)Nc1cncnc1N(C)C)c1cccc(Br)c1

BAR-COM-0f94fc3d-36
0.181

View
CN(C)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

PET-UNK-d899bab6-1
0.181

View
O=C(Nc1cccc(C2(Cl)CC2)c1)Nc1cncc2ccccc12

DAR-DIA-0cde14eb-51
0.181

View
Nc1c(P)cccc1C(=O)Oc1cncc(Cl)c1

JON-UIO-e1edb2d8-2
0.181

View
NC(=O)c1cccc(C(=O)Oc2cncc(Cl)c2)c1N

JON-UIO-314afe9d-2
0.181

View
N[C@H](CF)C(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-90036822-5
0.180

View
O=C(Nc1cncc2ccccc12)N(Cc1ccco1)c1cccc(Cl)c1

MIC-UNK-bcd487e9-5
0.180

View
O=C(Nc1cncc2ccccc12)C1CCOc2ccc(Br)cc21

MAT-POS-11b63608-1
0.180

View
Nc1[nH]cc2c(C(=O)Oc3cncc(Cl)c3)cccc12

JON-UIO-314afe9d-3
0.180

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2cnoc12

PET-UNK-b1ef24dc-1
0.180

View
O=C(Nc1cncc2ccccc12)Oc1cccc(Cl)c1

ALP-POS-ddb41b15-6
0.180

View
Cc1ccncc1NC(=O)Nc1cccc(C2(F)CC2)c1

DAR-DIA-0cde14eb-7
0.180

View
COC(=O)C(C(=O)Nc1cnccc1C)c1cccc(Cl)c1

MAT-POS-1e5f28a7-1
0.180

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Discussion:

Contributor: Jonas Verhellen, UiO - Wed, 19 Aug 2020 21:23:19 +0000