Molecule Details

MAT-POS-b5746674-48 View Submission
Cc1ccc2[nH]c(Cc3ccc(N)cc3)nc2c1
Molecular Properties
SMILES:
Cc1ccc2[nH]c(Cc3ccc(N)cc3)nc2c1
MW: 237.13
Fraction sp3: 0.13
HBA: 2
HBD: 2
Rotatable Bonds: 2
TPSA: 54.7
cLogP: 3.04
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-2627713122
MolPort: MolPort-012-638-123

aniline

aniline

analine

Cc1ccc2[nH]c(CSc3nc(C)ccc3C#N)nc2c1

MAR-TRE-1c920f6f-86
0.384

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Cc1ccc2[nH]c(SCC#N)nc2c1

MAR-TRE-1c920f6f-52
0.348

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Cc1cccc(CCc2nc3cc(Cl)ccc3[nH]2)c1

CAS-DEP-167c18e3-3
0.338

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CS(=O)(=O)Cc1nc2ccccc2[nH]1

AAR-POS-0daf6b7e-39
0.242

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O=C(NCCc1nc2cc(F)ccc2[nH]1)c1cncnc1

MAR-TRE-be9ff7d2-37
0.221

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Nc1ccc(CC(Nc2cnc(CCl)[nH]2)C(=O)O)cc1

MAR-TRE-87acfbcc-51
0.215

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Oc1nc(Cc2nc3ccccc3[nH]2)c(CCl)o1

MAR-TRE-8a25d817-28
0.215

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O=c1[nH]c(Cc2cccc(S(F)(F)(F)(F)F)c2)nc2cnccc12

JOH-UNI-61f30276-3
0.209

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O=c1[nH]c(Cc2cccc(S(F)(F)(F)(F)F)c2)nc2cnccc12

JOH-UNI-abfda500-2
0.209

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CC(=O)NCCc1c[nH]c2c(Cc3nc4ccccc4[nH]3)cc(F)cc12

GAB-REV-4a4e2ff3-3
0.206

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Nc1ccc(CCn2ccn(CCc3ccc(N)cc3)c2=[Au+]Cl)cc1

MAR-TRE-d3c2bf0e-75
0.206

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Cn1ccn(C(Cc2ccc(N)cc2)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-44
0.205

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Cc1ccnc2[nH]c(Cc3ccc4ccccc4c3)nc12

ALV-UNI-7ff1a6f9-48
0.205

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CC(O)CNCc1nc2ccccc2[nH]1

MAK-UNK-3ae66343-1
0.203

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Cc1ccc2nc(-c3ccc(N)cc3)sc2c1S(=O)(=O)O

AAR-POS-dddeddbf-1
0.203

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O=c1[nH]c(Cc2cccc(Cl)c2)nc2cnccc12

JOH-UNI-61f30276-1
0.202

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O=C(O)CCc1nc2ccccc2[nH]1

MAR-TRE-ebcc4ad6-45
0.200

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Nc1ccc(CC(Nc2cncnc2)C(=O)O)cc1

MAR-TRE-85681e92-74
0.200

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Cc1ccc2nc(C)cc(C(=O)NCCc3nc(C)cc(=O)[nH]3)c2c1

MAR-TRE-c8530538-83
0.198

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Cl[Au+]=c1n(Cc2nc3ccccc3[nH]2)ccn1Cc1nc2ccccc2[nH]1

MAR-TRE-d3c2bf0e-16
0.197

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C=CC(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1

SAD-SAT-f0a2747f-6
0.195

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O=c1[nH]c(Cc2cccc(C(F)(F)F)c2)nc2cnccc12

JOH-UNI-abfda500-1
0.193

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Cc1ccc2ncnc(NCc3ccc4nonc4c3)c2c1

WIL-UNI-2a57d06c-37
0.193

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O=c1[nH]c(Cc2cccc(C(F)(F)F)c2)nc2cnccc12

JOH-UNI-61f30276-2
0.193

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COc1cc[n+](-c2nc3ccccc3[nH]2)c(CS)c1

MAR-TRE-143fb005-30
0.193

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Cc1cccc(-c2[nH]c(Cc3cccc(C(N)=O)c3)nc2-c2ccc3nccnc3c2)n1

HAO-BIO-c9aafde3-3
0.192

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Cc1cccc(CN2CCN(c3nc4ccccc4nc3C)CC2)c1

RED-RED-10c9212c-24
0.190

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Cc1cc(SCc2ccc(C#N)cc2)nc2ccccc12

MAR-TRE-14ce9fd6-47
0.190

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CCc1nc(SCc2nc3ccccc3[nH]2)c(C#N)cc1C

MAR-TRE-1c920f6f-61
0.189

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COc1cc(C)c[n+](-c2nc3ccccc3[nH]2)c1CS

MAR-TRE-143fb005-34
0.188

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N#CCSc1nc2cc(Cl)ccc2[nH]1

MAR-TRE-6c5ef77a-54
0.184

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Cc1cc(SCC#N)nc2ccccc12

MAR-TRE-14ce9fd6-95
0.184

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N#CCCSCc1nc2ccccc2[nH]1

MAR-TRE-14ce9fd6-30
0.182

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Cc1ccncc1NC(=O)Cc1nc2ccccc2[nH]1

GAB-REV-70cc3ca5-9
0.182

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CCc1ccc2nc(C)cc(C(=O)NCCc3nc(C)cc(=O)[nH]3)c2c1

MAR-TRE-c8530538-84
0.181

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COc1cc[n+](-c2nc3ccc(OC)cc3[nH]2)c(CS)c1

MAR-TRE-143fb005-22
0.181

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Cc1cc(N(c2cncnc2)S(=O)(=O)c2ccc(N)cc2)no1

MAR-TRE-85681e92-67
0.181

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Cc1ccc(CSC(C)C)cc1

JOH-IMS-cc7b4c67-9
0.180

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CCCCN(c1cnc(CCl)[nH]1)S(=O)(=O)c1cccc(N)c1

MAR-TRE-87acfbcc-40
0.180

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O=C(CCc1nc2ccccc2[nH]1)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-66
0.178

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CCC[C@](C)(CC(=O)O)Cc1c[nH]c2ccc(C)cc12

AMI-SHA-0ab64bbd-1
0.176

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CCC[C@](C)(CC(=O)O)Cc1c[nH]c2ccc(C)cc12

AMI-SHA-be6e1b75-1
0.176

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CS(=O)(=O)NCCc1ccc2nc(N)sc2c1

ANT-DIA-b7f58f21-6
0.175

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N#CCC(=O)c1ccc(N)cc1

MAR-TRE-1c920f6f-89
0.175

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COc1cc(CS)[n+](-c2nc3ccccc3[nH]2)cc1C

MAR-TRE-143fb005-29
0.174

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O=C(CNC(=O)NCCc1nc2ccccc2[nH]1)Nc1ccccc1

AAR-UNI-c25c2f1e-52
0.174

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Cc1cc(F)cc(-c2cc(CCc3nc4c(C)ccnc4[nH]3)ccn2)c1

WAR-XCH-bdd24732-11
0.174

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Cc1ccnc2[nH]c(CCc3ccnc(-c4cccc(C#N)c4)c3)nc12

WAR-XCH-bdd24732-12
0.173

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ClCc1ncc(NCc2nc3ccccc3[nH]2)[nH]1

MAR-TRE-87acfbcc-73
0.173

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Cc1ccc2[nH]c3c(=O)n(CC(=O)NCCN4CCc5ccccc5C4)ncc3c2c1

MAT-POS-b5746674-47
0.173

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Cc1cccc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-2d450e86-13
0.172

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Cc1ccn2c(-c3cnc(N)nc3)c(-c3ccc(F)cc3)nc2c1

ALV-UNI-7ff1a6f9-19
0.172

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Cc1c[n+](-c2nc3ccccc3[nH]2)c(CS)cc1OCC(F)(F)F

MAR-TRE-143fb005-14
0.172

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CCN(C)CNc1nc2ccccc2[nH]1

MAK-UNK-3ae66343-2
0.171

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O=C(CCc1nc2ccccc2[nH]1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-41
0.170

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COc1ccc2nc(-[n+]3cc(C)cc(OC)c3CS)[nH]c2c1

MAR-TRE-143fb005-33
0.170

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CCOC(=O)C(C#N)C(=O)c1ccc(N)cc1

MAR-TRE-0fda4e82-80
0.169

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Cc1ccc(CC(=O)Nc2cncc3ccccc23)cc1

RAL-THA-2d450e86-3
0.169

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Cc1ccc2c(c1)nc(-c1ccc(F)cc1)n2-c1ccncc1

ALV-UNI-7ff1a6f9-3
0.169

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COc1cc(CCC(=O)Nc2ccc(N)nc2)cc(OC)c1

MAR-TRE-3e4e6814-87
0.169

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

UNK-UNK-2ede4078-9
0.169

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Cc1cccc(COC(=O)c2cccc3c2NC(=O)C3=O)c1

LOR-NOR-30067bb9-2
0.169

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ClCc1n[nH]cc1NCc1nc2ccccc2[nH]1

MAR-TRE-423310b6-61
0.167

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Cc1cc(-c2nc3ccccc3[nH]2)ccc1O

CAS-DEP-751a2458-2
0.167

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COc1ccc(Cc2cnnn2-c2cc(OC)c(OC)c(OC)c2)cc1

TAN-UNK-0373ceaf-1
0.167

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Cc1cc(C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/C(=O)OC(=O)c2ccc(N)cc2)C[C@@H]2NCNC2=O)C(C)O)no1

ANG-FNM-f7a22fbe-1
0.165

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Nc1ccc(CCC(=O)N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1

RUT-UNI-630c5802-23
0.165

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Cc1cccc(C(=O)Nc2c(C(=O)NCc3ccccn3)[nH]c3ccc(C)cc23)c1

MAT-POS-b5746674-68
0.165

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Cc1ccc2[nH]cc(CCC(=O)NCC(=O)Nc3cccnc3)c2c1

MAR-TRE-04c86cea-51
0.165

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COc1ccc(Cn2c(=O)[nH]c(=O)c3cc(C(=O)OC(C)C)c(C)nc32)cc1

MAT-POS-b5746674-133
0.165

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Cc1ccc2[nH]cc(CC(Nc3cncnc3)C(=O)O)c2c1

MAR-TRE-85681e92-38
0.165

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O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1

AAR-UNI-c25c2f1e-41
0.165

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FC(F)(F)COc1cc[n+](-c2nc3ccccc3[nH]2)c(CS)c1

MAR-TRE-143fb005-16
0.165

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Cc1ccnc(NC(=O)Cc2ccc3ccccc3c2)c1

ALV-UNI-7ff1a6f9-45
0.165

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CS(=O)(=O)NCCc1ccc2ncsc2c1

ANT-DIA-b7f58f21-7
0.165

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CCOC(=O)CN(C(C)=O)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-82
0.165

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COc1ccc(Cc2cnc(N)nc2N)cc1OC

MAR-TRE-3724962b-28
0.165

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Nc1ccc(C(O)C(CO)NC(=O)C(Cl)Cl)cc1

MAR-UCB-195bc32d-26
0.164

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Nc1ccc(CN(Nc2cccc(N)c2)c2cccc(/C(F)=C/C=C3\N=CNCO3)c2)cc1

JAS-UNI-326cae60-3
0.164

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Cc1ccc(C2(O)CCN(Cc3nc4ccsc4c(=O)[nH]3)CC2)nc1

MAR-TRE-c8530538-78
0.163

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O=C(CCCNC(=O)c1cccc(F)c1)NCc1nc2ccccc2[nH]1

AAR-UNI-c25c2f1e-83
0.163

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O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1nc2ccccc2[nH]1

AAR-UNI-c25c2f1e-57
0.163

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O=C(NCc1nc2ccccc2[nH]1)c1cc(=O)[nH]c2ccccc12

ALP-UNI-ed5cdfd2-7
0.163

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Cc1ccncc1NC(=O)CN(C)c1cc2ccccc2[nH]1

GAB-REV-70cc3ca5-7
0.163

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CNc1ccc(N)cc1CC(=O)N[C@@H]1CCCNC1

JOH-IMS-0780e8d1-6
0.163

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C[C@H](C(=O)O)c1ncc2c(n1)[nH]c1ccc(Cl)cc12

MAK-UNK-0d6072ac-32
0.163

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N#Cc1ccc(CSc2nc3ccc(Br)cc3[nH]2)cc1

MAR-TRE-14ce9fd6-38
0.163

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Cc1ccc2nc(SCCC#N)nc(C)c2c1

MAR-TRE-14ce9fd6-54
0.163

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Cc1ccc(-c2nc3ncc(C#N)c(N)n3n2)cc1

MAT-POS-b5746674-119
0.163

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C=CC(=O)N1CCC(Cc2cccc(C)c2)CC1

MAK-UNK-10dfa458-10
0.163

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Cc1nnc(SCc2ccc(C#N)cc2)[nH]1

MAR-TRE-14ce9fd6-52
0.162

View
COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1

MAR-TRE-3724962b-21
0.162

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CCOc1ncccc1C(=O)NCCc1nc2ccccc2c(=O)[nH]1

MAR-TRE-c8530538-97
0.162

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Cc1cc2nc(SCC(=O)Nc3cccnc3Cl)[nH]c(=O)c2[nH]1

MAR-TRE-7f7bb9f0-42
0.162

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Cc1nc2ccc(NC(=O)NCc3ccc4[nH]c(=O)[nH]c4c3)cc2o1

WIL-UNI-2a57d06c-40
0.162

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Cc1ccc(-n2cnc3cc(C(=O)N4CCc5ccccc54)ccc32)c(C)c1

MAT-POS-b5746674-113
0.162

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Cc1ccc(OCC(=O)c2c[nH]c(CN3CCC(O)CC3)n2)cc1

MAK-UNK-acefcb18-22
0.161

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Cc1ccc(Cc2cnc(NC(=O)COc3ccc(C)cc3)s2)cc1

MAT-POS-b5746674-74
0.161

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NCc1ccc(CNc2cnc(CCl)[nH]2)cc1

MAR-TRE-87acfbcc-98
0.160

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Cc1cccc(NC2C=CS(=O)(=O)C2)c1

MAK-UNK-752736de-6
0.160

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Discussion:

Contributor: Matt Robinson, PostEra - Wed, 22 Jul 2020 02:28:58 +0000