Molecule Details

CAS-DEP-e179b1f5-3 View Submission
O=C(Nc1ccccc1)c1cc(Cl)ccc1CNC1=CC=CC1
Molecular Properties
SMILES:
O=C(Nc1ccccc1)c1cc(Cl)ccc1CNC1=CC=CC1
MW: 324.811
Fraction sp3: 0.11
HBA: 2
HBD: 2
Rotatable Bonds: 5
TPSA: 41.13
cLogP: 4.5257
Covalent Warhead: ✗
Covalent Fragment: ✗

Enamines

CC(=O)NCCc1c[nH]c2ccc(F)cc12

AAR-POS-d2a4d1df-2

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O=C(Nc1ccccc1)c1cc(Cl)ccc1O

CHR-SOS-7098f804-7
0.431

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O=C(Nc1ccccc1)c1cccc(Cl)c1

CHR-SOS-7098f804-8
0.333

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O=C(Nc1ccccc1)c1ccccc1O

CLI-UNI-032f7715-2
0.319

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O=C(Nc1cccnc1)c1cc(Cl)ccc1-c1ccccc1

CHR-SOS-7098f804-14
0.307

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O=C(Nc1ccccc1)c1ccc2[nH]ccc2c1

NAU-LAT-64f4b287-8
0.298

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CC(C)(C)CC(=O)C(C#N)C(=O)Nc1ccccc1

JOH-UNI-c7afdb96-12
0.296

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CC1CN(c2cnc(C#N)c(C(=O)Nc3ccccc3)c2)CCN1C

JOH-UNI-522b0723-9
0.296

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CC1CN(c2cnc(C#N)c(C(=O)Nc3ccccc3)c2)CCN1

JOH-UNI-522b0723-8
0.293

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N#Cc1cc(C(=O)Nc2ccccc2)c(N)nc1SCC(N)=O

MAR-TRE-0fda4e82-84
0.290

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O=C(Nc1cccnc1)c1cc(Cl)ccc1Oc1ccccc1

CHR-SOS-7098f804-16
0.290

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CC1CN(c2cnc(C#N)c(C(=O)Nc3ccccc3)c2)CCO1

JOH-UNI-522b0723-11
0.290

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O=C(Nc1ccccc1)c1ccccc1

CHR-SOS-7098f804-9
0.286

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N#Cc1ncc(N2CCOCC2)cc1C(=O)Nc1ccccc1

JOH-UNI-522b0723-10
0.284

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O=C(Nc1cccnc1)c1cc(Cl)ccc1O

CHR-SOS-7098f804-11
0.282

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

AAR-UNI-c25c2f1e-46
0.282

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CC1COCCN1c1cnc(C#N)c(C(=O)Nc2ccccc2)c1

JOH-UNI-522b0723-12
0.280

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O=C(Nc1ccccc1)c1cccc2[nH]c(NCc3ccccc3O)nc12

SWA-SYN-40d44a84-3
0.278

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CC1OCCN(c2cnc(C#N)c(C(=O)Nc3ccccc3)c2)C1C

JOH-UNI-522b0723-13
0.277

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O=C(Nc1ccccc1)C1CCN(CCCl)CC1

JAG-SYN-9c2cd0bd-9
0.277

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CC1NCCN(c2cnc(C#N)c(C(=O)Nc3ccccc3)c2)C1C

JOH-UNI-522b0723-7
0.275

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O=C(Nc1cccnc1)c1cc(Cl)cc(-c2ccccc2)c1O

CHR-SOS-7098f804-13
0.272

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O=C(CCl)Nc1ccccc1

SAD-SAT-6b5a89f0-8
0.271

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O=C(Nc1ccc([N+](=O)[O-])cc1)c1cc(Cl)ccc1O

CHR-SOS-7098f804-3
0.271

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O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1

AAR-UNI-c25c2f1e-78
0.267

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O=C(NCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1

AAR-UNI-c25c2f1e-51
0.264

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Cc1cc(NC2CCCC2)cc(C(=O)Nc2ccccc2)c1

CAS-DEP-167c18e3-2
0.264

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O=C(Nc1ccccc1Cl)c1cc(Cl)ccc1O

CHR-SOS-7098f804-4
0.262

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N#CC(C(=O)Nc1ccccc1)C(=O)c1cccc(Cl)c1

JOH-UNI-c7afdb96-4
0.261

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Cc1c(C(=O)Nc2ccccc2)cnc2nc(SCC#N)nn12

MAR-TRE-a3327163-66
0.260

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O=C(Nc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1

WAR-XCH-79d12f6e-10
0.259

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O=C(Nc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1

WAR-XCH-b0339bbe-20
0.259

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O=C(Nc1ccccc1)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-15
0.259

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O=C(Nc1ccccc1)C1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-86
0.259

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O=C(CCl)N1CCN(C(=O)Nc2ccccc2)CC1

AHN-SAT-de2502ba-7
0.256

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CN1CCN(C(=O)Nc2ccccc2)CC1

AAR-POS-0daf6b7e-44
0.253

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O=C(O)c1cc(Cl)ccc1NC(=O)c1conc1CCl

MAR-TRE-a78003aa-79
0.253

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CC(=O)c1cc(Cl)ccc1NC(=O)c1conc1CCl

MAR-TRE-a78003aa-93
0.253

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O=C(Nc1ccccc1)NN(C(=O)CCl)c1ccccc1

TAT-ENA-80bfd3e5-23
0.250

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CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1

AAR-UNI-c25c2f1e-31
0.250

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O=C(O)c1ccccc1C(=O)/N=c1\sccn1Cc1ccc(Cl)cc1Cl

MAR-LAB-ff9967db-14
0.248

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NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2C(=O)Nc2cccnc2)cc1

CHR-SOS-7098f804-15
0.247

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O=C(Nc1ccccc1)C1CCN(CB(O)O)CC1

JAG-SYN-9c2cd0bd-14
0.247

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O=C(NC1=CC=C(F)C1)Nc1ccc(CNc2ccccc2)cc1

CAS-DEP-e179b1f5-2
0.245

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Cc1ccncc1CC(=O)Nc1cccc(Cl)c1

EDJ-MED-49816e9b-1
0.244

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O=C(CN1CCNCC1)Nc1ccccc1

WIL-LEE-23e8b574-6
0.244

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O=C(CCl)CNC(=O)CC(=O)Nc1ccccc1

GIA-UNK-3f36037a-4
0.244

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COc1ccccc1CNS(=O)(=O)c1cc(C(=O)Nc2cccnc2)c(Cl)cc1Cl

MAR-TRE-2fd8122f-25
0.243

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COc1ccc(Cl)cc1N(CC(=O)Nc1cccnc1)S(=O)(=O)c1ccccc1

MAR-TRE-4b834d9a-79
0.243

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N#Cc1cc(C(=O)Nc2ccccc2)c(NC(=O)c2cncnc2)nc1SCC(=O)O

MAR-TRE-4f781e27-98
0.243

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CCNC(=O)CC1(CC(=O)Nc2cccc(Cl)c2)C(=O)Nc2ccccc21

MIC-UNK-10ba69b4-2
0.243

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C[C@@H](c1cccc(NC(=O)c2ccccc2)c1)N(C)C(=O)CCl

MAR-TRE-6a44bbf2-71
0.242

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O=C(Nc1ccccc1)C1CC2CC1CN2C(=O)CCl

MAK-UNK-5d2caa6f-20
0.242

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NC(=O)/C=C/CN1CCC(C(=O)Nc2ccccc2)CC1

BEN-DND-031a96cc-4
0.242

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CC(=O)/C=C/CN1CCC(C(=O)Nc2ccccc2)CC1

BEN-DND-031a96cc-5
0.242

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

WAR-XCH-b0339bbe-12
0.241

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

WAR-XCH-79d12f6e-1
0.241

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CNc1cncc(NC(=O)Nc2ccccc2)c1

SID-ELM-2583a2cd-6
0.241

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O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11
0.241

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CCOC(=O)C1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccccc3)c2)CC1

MAR-TRE-fd17a9b8-56
0.240

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CC(Br)NC(=O)Nc1ccccc1

MAX-MCD-16e3709a-1
0.240

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O=C(NC1=CC=CC[C@H]1C(=O)NC1=CC=CC1)Nc1cccnc1

CAS-DEP-e179b1f5-1
0.240

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O=C(Cc1cccc(Cl)c1)NC1=CC(=O)c2ccccc2C1

ROB-UNI-daaf9793-3
0.240

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O=C(Nc1ccccc1)Nc1c(Cl)ncc2[nH]cnc12

SID-ELM-8b394441-13
0.239

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O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1

AAR-UNI-c25c2f1e-65
0.239

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O=C(NCc1cccc(NC(=O)c2ccccc2)c1)Nc1ccccc1

AAR-UNI-c25c2f1e-82
0.239

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O=C(CCl)CN(C(=O)Nc1ccccc1)c1cncc(CCNC(=O)c2cccc(Cl)c2)c1

NIM-UNI-6eebfcd4-1
0.239

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Cc1nc(N)nc(C)c1CC(=O)N1CCOCC1CC(=O)Nc1ccccc1

MAR-TRE-dab8f6ea-3
0.238

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CNc1cnc(Cl)c(NC(=O)Nc2ccccc2)c1

SID-ELM-8b394441-6
0.236

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Cc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)Nc1cccnc1

MAR-TRE-2fd8122f-95
0.236

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CN(C)c1cncc(NC(=O)Nc2ccccc2)c1

SID-ELM-2583a2cd-7
0.235

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CN(C)Cc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

BEN-DND-d1eb1f41-6
0.235

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CC(=O)Nc1cnccc1-c1cncc(NC(=O)Nc2ccccc2)c1

MAK-UNK-129dcd6f-7
0.235

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CS(=O)(=O)NCc1ccc(Cl)cc1CC(=O)Nc1cncc2c1CCCC2

ALP-POS-df536be7-2
0.234

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

MIC-UNK-66895286-3
0.233

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C[S+]([O-])CC1(CC(=O)Nc2cccc(Cl)c2)C(=O)Nc2ccccc21

MIC-UNK-8373f97b-3
0.233

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O=C(Nc1ccc(F)c(Cl)c1)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-9
0.232

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N#Cc1ccc(NCc2cncc(NC(=O)Nc3ccccc3)c2)nc1

MAK-UNK-30aad1f1-3
0.232

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COC(=O)c1cc(Cl)ccc1NC(=O)c1conc1CCl

MAR-TRE-a78003aa-81
0.232

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CC1(C)Nc2ccccc2C1NC(=O)Cc1cccc(Cl)c1

RUB-POS-1325a9ea-24
0.232

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O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl

AAR-UNI-c25c2f1e-16
0.231

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O=C(CC(=O)Nc1ccncc1)Nc1ccccc1

GIA-UNK-3f36037a-7
0.231

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C/C(O)=C(/C#N)C(=O)Nc1ccccc1

JOH-SUS-bab12148-1
0.231

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CCNC(=O)c1cccc(NC(=O)NCCNC(=O)Nc2ccccc2)c1

AAR-UNI-c25c2f1e-30
0.231

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CN(C)c1cnc(Cl)c(NC(=O)Nc2ccccc2)c1

SID-ELM-8b394441-7
0.231

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O=C(Nc1ccccc1)N1CCC(N2Cc3ccccc3C(c3ccccc3)C2)CC1

JAR-IMP-ed466bb3-9
0.231

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COc1ccc(Cl)cc1CC(=O)Nc1cn(C)c(=O)c2ccccc12

MAT-POS-3b92565d-7
0.230

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O=C(Nc1ccc(Cl)cc1)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O

LON-WEI-b2874fec-16
0.230

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C=CC(=O)N1CCC(C(=O)Nc2ccccc2)CC1

JAG-SYN-9c2cd0bd-3
0.230

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CS(=O)(=O)NCN(C(=O)Nc1ccccc1)c1ccccc1

DRE-WAB-9b73098a-1
0.230

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O=C(CNC(=O)c1cncnc1)Nc1ccccc1

MAR-TRE-4f781e27-49
0.230

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O=C(Cc1cncc(Cl)c1)Nc1cccnc1

DAR-DIA-23aa0b97-16
0.230

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O=C(Nc1cccnc1)c1cc(Cl)cc(Oc2ccccc2)c1

CHR-SOS-7098f804-18
0.229

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Clc1ccc(CNc2cccnc2)c(CNc2ccccn2)c1

CAS-DEP-167c18e3-1
0.229

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O=C(Nc1ccccc1)N1CCN(S(=O)(=O)F)CC1

SAD-SAT-2fd372d1-8
0.229

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Nc1cncc(NC(=O)Nc2ccccc2)c1

SID-ELM-2583a2cd-5
0.229

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CC(=O)NCCc1c[nH]c2c([C@]34CC(c5ccccc53)N(C(=O)CCl)C4)cc(Cl)cc12

MAK-UNK-10799360-31
0.229

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CS(=O)(=O)NCCCc1ccc(Cl)cc1NC(=O)Nc1cccnc1

WAR-XCH-6eb0722e-2
0.229

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CCNc1ccc(C#N)cc1NC(=O)Nc1ccccc1

PET-SGC-0f1d26ed-2
0.228

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

AAR-UNI-c25c2f1e-40
0.228

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O=C(Cc1c[nH]c2ccccc12)Nc1ccccc1

CUN-WAB-25b584ee-2
0.227

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Discussion:

Contributor: Casper Steinmann, Department of Chemistry and Bioscience, Aalborg University - Thu, 02 Apr 2020 23:02:46 +0000