Molecule Details

UNK-UNK-2ede4078-17 View Submission
C/C(=N/Nc1nncc2ccccc12)c1ccc(C#N)cc1
Molecular Properties
SMILES:
C/C(=N/Nc1nncc2ccccc12)c1ccc(C#N)cc1
MW: 287.12
Fraction sp3: 0.06
HBA: 5
HBD: 1
Rotatable Bonds: 3
TPSA: 73.96
cLogP: 3.34
Covalent Warhead: ✗
Covalent Fragment: ✗

imine

Oxygen-nitrogen single bond

Singel acyclic N-N bonds

Imines

Filter39_imine

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

imines_(not_ring)

hydrazone

Cc1ccc(/C=N/Nc2nncc3ccccc23)c(C)c1

UNK-UNK-2ede4078-9
0.402

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

EDJ-MED-50fe53e8-1
0.341

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

MAT-POS-3cc264b0-1
0.341

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N#Cc1ccc(CC(=O)Nc2cncc3ccccc23)cc1

RAL-THA-2d450e86-5
0.302

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O=C(Nc1nncc2ccccc12)C1CCOc2ccc(Cl)cc21

JOH-UNI-1b27fa5e-2
0.277

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N#Cc1cccc(NC(=O)C(=O)c2cncc3ccccc23)c1

MAK-UNK-6ca90168-25
0.275

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N#Cc1cccc(NC(=O)Cc2cncc3ccccc23)c1

DAR-DIA-23aa0b97-19
0.258

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N#Cc1ccc(C(=O)NCC(=O)NC(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)cc1

EDJ-MED-ee07cf00-5
0.254

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

RAL-THA-2d450e86-17
0.250

View
N#Cc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

MAT-POS-cc05818f-1
0.250

View
N#Cc1cc(CC(=O)Nc2cncc3ccccc23)cc(F)c1F

VLA-UNK-9a7dc93f-2
0.247

View
N#Cc1cccc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-2d450e86-12
0.247

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

UNK-UNK-2ede4078-4
0.245

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N#Cc1ncc2ccccc2c1NC(=O)Cc1cccc(Cl)c1

JOH-UNI-ee5ed7c8-8
0.245

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N#Cc1ncc2ccccc2c1NC(=O)Cc1cccc(Cl)c1

JOH-UNI-3fc3434e-8
0.245

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N#Cc1ccc(CSc2nc3ccccc3c(=O)[nH]2)cc1

MAR-TRE-14ce9fd6-13
0.244

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C=CC(=O)Nc1cncc2ccccc12

LON-WEI-af038623-3
0.244

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N#Cc1ccc(CNC(=O)CCl)cc1

MAK-UNK-f983951f-23
0.243

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COC1(C(=O)Nc2cncc3ccccc23)CCNc2c(C#N)cc(Cl)cc21

ALP-POS-fe871b40-4
0.243

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N#Cc1ccccc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-40
0.242

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N#Cc1ccc2c(c1)C(C(=O)Nc1cncc3ccccc13)CCO2

DAR-DIA-6a508060-3
0.240

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N#Cc1ccc2c(c1)C(C(=O)Nc1cncc3ccccc13)CCO2

RAL-THA-05e671eb-7
0.240

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N#Cc1ccc(N2CCN(c3cncc4ccccc34)CC2)c([N+](=O)[O-])c1

UNK-UNK-2ede4078-78
0.240

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COc1ccccc1OCCNC(=O)c1cncc2ccccc12

MAR-UCB-f313ec4d-2
0.240

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COc1ccccc1OCCNC(=O)c1cncc2ccccc12

MAT-POS-91829f0d-1
0.240

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C[C@H]1COc2ccc(C#N)cc2[C@@H]1C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-8
0.238

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C[C@@H]1COc2ccc(C#N)cc2[C@@H]1C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-11
0.238

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COC1(C(=O)Nc2cncc3ccccc23)CCOc2c(C#N)cc(Cl)cc21

ALP-POS-fe871b40-3
0.236

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N#Cc1cc(NC(=O)Cc2cncc3ccccc23)cc(OC2CCC(=O)N2)c1

ERI-UCB-ce40166b-10
0.234

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N#Cc1cc(NC(=O)Cc2cncc3ccccc23)cc(Oc2cccnc2)c1

ERI-UCB-ce40166b-12
0.234

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

MAT-POS-c7771779-2
0.234

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

MAT-POS-89e65850-1
0.234

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N#Cc1ccc2c(c1)OCCC2C(=O)Nc1cncc2ccccc12

RAL-THA-05e671eb-15
0.233

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CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCNc2c1cc(Cl)c(Cl)c2C#N

VLA-UNK-8e76d113-4
0.232

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N#Cc1ccc(C(=O)NCC(=O)N[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)cc1

ALP-UNI-dbbfd3db-14
0.232

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

NAU-LAT-2fed8305-2
0.232

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CN(C(=O)Cc1cccc(Cl)c1)c1c(C#N)ncc2ccccc12

JOH-UNI-3fc3434e-9
0.230

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CN(C(=O)Cc1cccc(Cl)c1)c1c(C#N)ncc2ccccc12

JOH-UNI-ee5ed7c8-9
0.230

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N#Cc1cc(CC(=O)Nc2cncc3ccccc23)cc(Cl)c1F

VLA-UNK-b9c208fe-1
0.230

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N#Cc1cc(NC(=O)Cc2cncc3ccccc23)cc(OC2CC(=O)N2)c1

ERI-UCB-ce40166b-9
0.229

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

UNK-UNK-2ede4078-104
0.229

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CCNc1ncc(C#N)cc1NCc1c[nH]c2ccccc12

GAB-REV-df64cf17-18
0.227

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

PET-UNK-4d432d33-4
0.226

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

PET-UNK-4d432d33-8
0.226

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCNc2c1cc(Cl)c(F)c2C#N

VLA-UNK-8e76d113-3
0.226

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N#Cc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-28
0.224

View
N#Cc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

PET-UNK-dd44aeb6-3
0.224

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N#Cc1cc(Cl)cc2c1NCCC2C(=O)Nc1cncc2ccccc12

ALP-POS-fe871b40-2
0.224

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COc1ccc(Cl)cc1OCCNC(=O)c1cncc2ccccc12

MAT-POS-54c4bf04-2
0.223

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N#CC#CN(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

DAR-DIA-076fb6ea-5
0.223

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CC(=O)NCC(C(=O)Nc1cccc(Cl)c1)c1cncc2ccccc12

NAU-LAT-4ce8bf23-1
0.223

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N#Cc1cc(NC(=O)Cc2cncc3ccccc23)cc(Oc2cccc(=O)[nH]2)c1

ERI-UCB-ce40166b-11
0.221

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CC(=O)NCc1c[nH]c2ccc(C#N)cc12

SCO-VAN-260d9628-5
0.221

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O=C(Cc1cncc2ccccc12)Nc1ccccc1

DAR-DIA-23aa0b97-20
0.221

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

RAL-THA-1d44ff04-3
0.220

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N#CNN(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

PET-UNK-a692de38-1
0.220

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

UNK-UNK-2ede4078-34
0.220

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CCn1cc(CCNC(C)=O)c2cc(C#N)ccc21

PET-SGC-708ec5d8-1
0.220

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Cc1cc(SCc2ccc(C#N)cc2)nc2ccccc12

MAR-TRE-14ce9fd6-47
0.220

View
CC(C)CN(C(=O)Cc1cncc2ccccc12)c1ccc(N(C)C)cc1

MAK-UNK-b7886382-4
0.219

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COC(=O)CC(NC(=O)c1cncnc1)c1cccc2ccccc12

MAR-TRE-92684b97-68
0.219

View
N#CCCc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

PET-UNK-1e7f2e90-1
0.218

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N#Cc1c(Cl)cccc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-21
0.216

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

ALP-POS-d7944b10-10
0.216

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Cc1ccnc(SCC(=O)c2ccc(C#N)cc2)n1

MAR-TRE-0fda4e82-77
0.216

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CN(C)c1ccc(N(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)cc1

FRA-DIA-13af2da5-1
0.216

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CCNc1ncc(C#N)cc1N(C)c1cn(C(C)=O)c2ccccc12

GAB-REV-df64cf17-10
0.216

View
CN(C)c1ccc(N(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)cc1

MIC-UNK-d36ab305-5
0.216

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O=C(Nc1nncn1C1CC1)c1cccc2ccccc12

ANT-OPE-bf404da3-1
0.215

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COc1ccccc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-39
0.215

View
O=C(NCc1cccc(Cl)c1)c1cncc2ccccc12

ALP-POS-76eab5ce-2
0.215

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

PET-UNK-757f8bc8-1
0.215

View
O=C(Nc1cncc2ccccc12)C1(c2cccc(Cl)c2)COC1

NAU-LAT-2fed8305-7
0.214

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

ALP-POS-347519b5-2
0.214

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COC(=O)Cn1cc(C#N)c2ccccc21

MAR-TRE-0fda4e82-88
0.214

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Cn1cnnc1SCC(=O)Nc1ccc(C#N)cc1

MAR-TRE-a3327163-53
0.213

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Cn1nnnc1SCC(=O)Nc1ccc(C#N)cc1

MAR-TRE-0fda4e82-56
0.213

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CC(=O)NCCc1c[nH]c2ccc(C#N)cc12

DUN-NEW-f8ce3686-12
0.213

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CC(=O)NCCc1c[nH]c2ccc(C#N)cc12

MAT-GIT-deadff56-1
0.213

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CC(=O)NCCc1c[nH]c2ccc(C#N)cc12

JOH-MEM-4bb7e4cc-1
0.213

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CC(=O)Nc1cc(C#N)ccc1C

IND-SYN-2c708b29-4
0.213

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CO[C@@]1(C(=O)Nc2cncc3ccccc23)CNCc2cc(Cl)c(Cl)cc21

BEN-DND-a02b439d-13
0.213

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

JOH-UNI-6fede743-4
0.213

View
N#Cc1ccc(CNC(=O)Cc2c[nH]c3ncccc23)cc1

TRY-UNI-1fd04853-8
0.213

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

PET-UNK-9bf1291a-5
0.212

View
N#CN(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

PET-UNK-5ecb6237-1
0.212

View
N#Cc1cccc2c1OCCC2C(=O)Nc1cncc2ccccc12

RAL-THA-05e671eb-24
0.212

View
N#Cc1cc(Cl)cc2c1NC(=O)CC2C(=O)Nc1cncc2ccccc12

ALP-POS-fe871b40-13
0.211

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

PET-UNK-1b92fa34-5
0.211

View
N#Cc1ccc(C(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)cc1

TAT-ENA-80bfd3e5-2
0.211

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

RUB-POS-1325a9ea-18
0.211

View
COC(=O)C(NC(=O)c1cncnc1)c1cccc2ccccc12

MAR-TRE-9d18ae8c-17
0.211

View
N#Cc1ccnc(N2CCN(C(=O)c3nccc4ccccc34)CC2)c1

UNK-UNK-2ede4078-43
0.210

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

VLA-UNK-9a7dc93f-5
0.210

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

MAK-UNK-c749d764-25
0.210

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

RAL-THA-1d44ff04-8
0.210

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

MAT-POS-281d2ee9-2
0.210

View
N#Cc1ccc(CSc2ccc3ccccc3n2)cc1

MAR-TRE-14ce9fd6-44
0.209

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

MAT-POS-f9802937-1
0.209

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

JOH-UNI-6fede743-2
0.208

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Discussion:

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