Molecule Details

UNK-UNK-2ede4078-9 View Submission
Cc1ccc(/C=N/Nc2nncc3ccccc23)c(C)c1
Molecular Properties
SMILES:
Cc1ccc(/C=N/Nc2nncc3ccccc23)c(C)c1
MW: 276.14
Fraction sp3: 0.12
HBA: 4
HBD: 1
Rotatable Bonds: 3
TPSA: 50.17
cLogP: 3.69
Covalent Warhead: ✗
Covalent Fragment: ✗

imine

Oxygen-nitrogen single bond

Singel acyclic N-N bonds

Imines

acyclic N-,=N and not N bound to carbonyl or sulfone

C/C(=N/Nc1nncc2ccccc12)c1ccc(C#N)cc1

UNK-UNK-2ede4078-17
0.402

View
O=C(Cc1cccc(Cl)c1)Nc1nncc2ccccc12

MAT-POS-3cc264b0-1
0.330

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O=C(Cc1cccc(Cl)c1)Nc1nncc2ccccc12

EDJ-MED-50fe53e8-1
0.330

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O=C(Nc1nncc2ccccc12)C1CCOc2ccc(Cl)cc21

JOH-UNI-1b27fa5e-2
0.282

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Cc1ccc(N/N=C/c2c3ccccc3cc3ccccc23)cc1Cl

UNK-UNK-2ede4078-64
0.267

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CC(Oc1nncc2ccccc12)C(=O)Nc1ccc(Cl)cc1Cl

UNK-UNK-2ede4078-4
0.238

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C=CC(=O)Nc1cncc2ccccc12

LON-WEI-af038623-3
0.235

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Cc1cccc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-2d450e86-13
0.234

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Cc1ccc2occ(CC(=O)Nc3cncc4ccccc34)c2c1

BAR-COM-0f94fc3d-47
0.233

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Cc1ccc2nc(Nc3cc(Cl)cc(CC(=O)Nc4cncc5ccccc45)c3)sc2c1

LON-WEI-9739a092-5
0.225

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Cc1ccc(CC(=O)Nc2cncc3ccccc23)cc1

RAL-THA-2d450e86-3
0.220

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Cc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-27
0.216

View
Cc1ccc2c(c1)C(C(=O)Nc1cncc3ccccc13)CCO2

RAL-THA-05e671eb-5
0.215

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Cc1ccc2c(c1)[C@H](C(=O)Nc1cncc3ccccc13)CCO2

ADA-UCB-dc2b944c-5
0.215

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Cc1ccc2c(c1)OCCC2C(=O)Nc1cncc2ccccc12

RAL-THA-05e671eb-12
0.215

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Cc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-2d450e86-15
0.214

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Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cnc4ccccc4n3)cc2)c(C)c1

MAR-LAB-ff9967db-7
0.213

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COc1cc(C(=O)Nc2cncc3ccccc23)cc(OC)c1C

UNK-UNK-2ede4078-34
0.213

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O=C(NCc1cccc(Cl)c1)c1cncc2ccccc12

ALP-POS-76eab5ce-2
0.208

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COc1ccccc1OCCNC(=O)c1cncc2ccccc12

MAT-POS-91829f0d-1
0.208

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COc1ccccc1OCCNC(=O)c1cncc2ccccc12

MAR-UCB-f313ec4d-2
0.208

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CNc1cc(Cl)cc(CNC(=O)Cc2cncc3ccccc23)c1

DAR-DIA-6a49afbe-2
0.208

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COc1cc(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2n1

MAT-POS-89e65850-3
0.208

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O=C(CNc1c(-c2ccccc2)nc2ccccn12)N/N=C/c1cccc2ccccc12

ROD-LAS-d5538ff9-4
0.207

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Cc1ccc(Nc2nc(-c3ccccn3)cs2)c(C)c1

MAT-POS-b5746674-50
0.207

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O=C(Nc1cncc2ccccc12)Oc1cccc(Cl)c1

ALP-POS-ddb41b15-6
0.206

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COc1ccc(Cl)cc1OCCNC(=O)c1cncc2ccccc12

MAT-POS-54c4bf04-2
0.206

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COC1(C(=O)Nc2cncc3ccccc23)CC(=O)Nc2ccc(Cl)cc21

MAT-POS-c7771779-2
0.205

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COC1(C(=O)Nc2cncc3ccccc23)CC(=O)Nc2ccc(Cl)cc21

MAT-POS-89e65850-1
0.205

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CO[C@@]1(C(=O)Nc2cncc3ccccc23)CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-1b92fa34-5
0.205

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Cc1ccccc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-38
0.204

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Cc1ccn(-c2cncc3ccccc23)c(=O)c1-c1cccc(Cl)c1

DAR-DIA-5d6f1b43-3
0.204

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COC(C(=O)Nc1cncc2ccccc12)c1cc(F)c(F)c(Cl)c1

VLA-UNK-9a7dc93f-5
0.204

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Cc1ccc2c(c1)C(C(=O)N(C)c1cncc3ccccc13)CCO2

MAK-UNK-3875bbc8-1
0.204

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Cc1ccc2ncc(NC(=O)NCC#N)c(O)c2c1

MAR-TRE-04c86cea-91
0.202

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Cc1ccc(CC(=O)Nc2cncc3ccccc23)cc1Cl

RAL-THA-2d450e86-8
0.202

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CC(=O)NCc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-1d44ff04-3
0.202

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Cc1cc(Cl)c(Cl)cc1C(=O)N1CCCC1(C)C(=O)Nc1cncc2ccccc12

JUL-TUD-06b2044f-83
0.202

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C#C[C@@]1(C(=O)Nc2cncc3ccccc23)CN(C)C(=O)c2ccc(Cl)cc21

PET-UNK-407a74a5-4
0.202

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N#CCNC(=O)CNCc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

ALP-POS-d7944b10-10
0.200

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OC(CNc1nc(Cl)cc2ccccc12)c1ccc(Cl)cc1

UNK-UNK-2ede4078-95
0.200

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Cc1ccc2c(c1)SCCCN2C(=O)Cc1cncc2ccccc12

UNK-UNK-2ede4078-90
0.200

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O=C(Nc1cncc2ccccc12)C1(c2cccc(Cl)c2)CC1

NAU-LAT-2fed8305-2
0.200

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COC(C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1

MAT-POS-de59a476-2
0.200

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O=C(Cc1cncc2ccccc12)Nc1ccccc1

DAR-DIA-23aa0b97-20
0.200

View
COC1(C(=O)Nc2cncc3ccccc23)CN(S(C)(=O)=O)CC2C3CCC(C3)C21

ALP-POS-347519b5-2
0.198

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COc1c(Cl)cccc1CCCC(=O)Nc1cncc2ccccc12

IVS-FNM-f9a14d04-1
0.198

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CNS(=O)(=O)c1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-1d44ff04-11
0.198

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COC(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

VLA-UNK-9a7dc93f-7
0.198

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CC(=O)NCC(OC(=O)c1cncc2ccccc12)c1ccccc1

UNK-UNK-2ede4078-104
0.198

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CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(Cc2cccnn2)C(=O)c2ccc(Cl)cc21

PET-UNK-f360ae44-5
0.197

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COC1(C(=O)Nc2cncc3ccccc23)CN(Cc2cccnn2)C(=O)c2ccc(Cl)cc21

PET-UNK-f360ae44-13
0.197

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Cc1ccc(N(Cc2cscn2)C(=O)Cc2cncc3ccccc23)cc1

ALP-POS-c3a96089-1
0.196

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Cc1ccc(N(Cc2c[nH]cn2)C(=O)Cc2cncc3ccccc23)cc1

ALP-POS-25b4df59-2
0.196

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NC(=O)c1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-1d44ff04-4
0.196

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COc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

ALP-POS-3b848b35-1
0.196

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COc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

MAT-POS-3b92565d-2
0.196

View
Cc1cn(CC(=O)Nc2cncc(Cl)c2Cl)c2ccccc12

BAR-COM-0f94fc3d-14
0.196

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COc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-2d450e86-18
0.196

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

DAR-DIA-6a49afbe-1
0.196

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Cc1cc(SCC#N)nc2ccccc12

MAR-TRE-14ce9fd6-95
0.195

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CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(Cc2ccno2)C(=O)c2ccc(Cl)cc21

PET-UNK-f360ae44-2
0.195

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COC1(C(=O)Nc2cncc3ccccc23)CN(Cc2ccno2)C(=O)c2ccc(Cl)cc21

PET-UNK-f360ae44-10
0.195

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COCCN1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

EDJ-MED-2791eece-3
0.195

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CNC(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

EDJ-MED-2791eece-12
0.195

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CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(C)Cc2cc(Cl)c(Cl)cc21

BEN-DND-a02b439d-12
0.195

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C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NC(C)(C)C)c1cncc2ccccc12

ERI-UCB-fbdd3ea1-27
0.195

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Cc1cccc2c1C(C(=O)Nc1cncc3ccccc13)CCO2

RAL-THA-05e671eb-34
0.194

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CSN(C(=O)CC1CCCC(C(F)F)C1O)c1cncc2ccccc12

MAK-UNK-c749d764-10
0.194

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CN1CCN(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

BEN-DND-f2e727cd-3
0.194

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CC(=O)Nc1ccc(N(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)cc1

MIC-UNK-d36ab305-2
0.194

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Cc1ncc(-c2cncc3ccccc23)c(=O)n1-c1cccc(Cl)c1

DAR-DIA-5d6f1b43-9
0.194

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COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

MAT-POS-3b92565d-1
0.194

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COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-29
0.194

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CCCc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

PET-UNK-bb7ffe78-3
0.194

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COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

MAT-POS-bbbbc21a-1
0.194

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O=C(Cc1cc(Cl)cs1)Nc1cncc2ccccc12

NAU-LAT-2fed8305-5
0.194

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O=C(Cc1cccc(Cl)c1)Nc1c(O)ncc2ccccc12

JOH-UNI-6fede743-4
0.194

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CC(C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1

MAT-POS-fce787c2-3
0.194

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CN(C=O)CC(=O)Nc1cncc2ccccc12

MAK-UNK-919546f0-5
0.194

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COc1c(CC(=O)Nc2cncc3ccccc23)cc(Cl)cc1CC1CC(=O)N1

EDJ-MED-50011917-3
0.193

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COC1(C(=O)Nc2cncc3ccccc23)CC(=O)N(C)c2ccc(Cl)cc21

MAT-POS-f9802937-1
0.193

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CN(C)C(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

EDJ-MED-036ae2e9-2
0.193

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O=C(Cc1cc(Cl)cc(-c2nnc[nH]2)c1)Nc1cncc2ccccc12

RAL-THA-1d44ff04-8
0.193

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C[C@]1(C(=O)Nc2cncc3ccccc23)CCNc2cc(Cl)c(Cl)cc21

MAT-POS-c74bc7b3-2
0.193

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O=C(Cc1cc(Cl)cc(-c2nnc[nH]2)c1)Nc1cncc2ccccc12

MAT-POS-281d2ee9-2
0.193

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COC(=O)N(C(=O)CC1CCCC(C(F)F)C1O)c1cncc2ccccc12

MAK-UNK-c749d764-25
0.193

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C[C@@]1(C(=O)Nc2cncc3ccccc23)CCNc2cc(Cl)c(Cl)cc21

MAT-POS-c74bc7b3-1
0.193

View
COC(C(=O)Nc1cncc2ccccc12)c1ccc(F)c(Cl)c1

VLA-UNK-9a7dc93f-6
0.192

View
O=c1[nH]cc(-c2ccccc2)c(=O)n1-c1cncc2ccccc12

PET-UNK-e8933450-2
0.192

View
O=C(Cc1cccc(Cl)c1)Nc1c(F)ncc2ccccc12

RUB-POS-1325a9ea-18
0.192

View
O=C(CCc1cccc(Cl)c1)Nc1cncc2ccccc12

ALP-POS-f13221e1-3
0.192

View
Cc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2)c(C)c1

WAR-XCH-b0339bbe-12
0.191

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Cc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2)c(C)c1

WAR-XCH-79d12f6e-1
0.191

View
CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

MIC-UNK-91acba05-2
0.191

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CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-eb111c00-1
0.191

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CO[C@@]1(C(=O)Nc2cncc3ccccc23)CS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-022eab87-2
0.191

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COC(=O)Nc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

MIC-UNK-df9dcda8-4
0.190

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COC(=O)N(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

PET-UNK-12d8d43f-2
0.190

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CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(S(=O)(=O)CC(C)(C)C#N)Cc2ccc(Cl)cc21

PET-UNK-757f8bc8-1
0.190

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Discussion:

Contributor: UNK, UNK - Sun, 30 May 2021 01:49:55 +0000