Molecule Details

JOO-IND-b2fae8f6-2 View Submission
N#Cc1ncnc(-c2nc3ccccc3s2)n1
Molecular Properties
SMILES:
N#Cc1ncnc(-c2nc3ccccc3s2)n1
MW: 239.263
Fraction sp3: 0.0
HBA: 6
HBD: 0
Rotatable Bonds: 1
TPSA: 75.35
cLogP: 2.01998
Covalent Warhead: ✔️
Covalent Fragment: ✔️

O=C(CCl)N1CCCC(c2nc3ccccc3s2)C1

AAR-POS-d2a4d1df-30

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N#Cc1nccc(-c2nc3ccccc3s2)n1

JOO-IND-b2fae8f6-1
0.492

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N#CCSc1nc2ccccc2s1

MAR-TRE-1c920f6f-99
0.338

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N#Cc1ccc(CSc2nc3ccccc3s2)cc1

MAR-TRE-14ce9fd6-84
0.333

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C=CC(=O)NCc1ccc(-c2nc3ccccc3s2)o1

AHN-SAT-324b361c-1
0.329

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N#CC1CCCC(c2nc3ccccc3s2)C1

JOO-IND-68bcc4bc-1
0.293

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c1ccc2sc(-c3cc(CCc4cn[nH]c4)ccn3)nc2c1

WAR-XCH-bdd24732-34
0.293

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c1ccc2sc(-c3ccc(CNc4ccc5nnnn5n4)o3)nc2c1

MAT-POS-ea426761-5
0.283

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Cc1ccc(CCC(=O)C(C#N)c2nc3ccccc3s2)o1

MAR-TRE-a3327163-16
0.282

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Cc1nn(-c2nc3ccccc3s2)c(O)c1CCC#N

MAR-TRE-14ce9fd6-66
0.280

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C[C@H](c1nc2ccccc2s1)N(C)C(=O)CCl

MAR-TRE-6a44bbf2-64
0.270

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NC1=Nc2nc3ccccc3n2C(c2ccc(-c3nc4ccccc4s3)o2)N1

LON-WEI-ff7b210a-8
0.266

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NC1=Nc2nc3ccccc3n2C(c2ccc(-c3nc4ccccc4s3)o2)N1

MAT-POS-ea426761-82
0.266

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CC(NCc1cnc2c(cnn2C)c1)c1nc2ccccc2s1

WIL-UNI-2a57d06c-11
0.258

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CN(Cc1nc2ccccc2s1)C(=O)c1ccc2c(c1)nnn2C

WIL-UNI-d4749f31-34
0.253

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O=C(C(F)Cl)N1CCCC(c2nc3ccccc3s2)C1

JOO-IND-b13e14cc-2
0.247

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CC(CNc1ccc2nnnn2n1)c1nc2ccccc2s1

WIL-UNI-2a57d06c-39
0.244

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NS(=O)(=O)c1ccc(N2CCC(c3nc4ccccc4s3)CC2)cc1

WAR-XCH-b72a1bbc-8
0.241

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C=CC(=O)N1CCCCC1c1nc2ccccc2s1

AHN-SAT-02ef6d10-1
0.238

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N#Cc1nccc(O)n1

MAK-UNK-ed378e62-3
0.237

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O=C(NC(CSc1nc2ccccc2s1)C(=O)O)c1cncnc1

MAR-TRE-8190bb11-35
0.236

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N#Cc1nccc(-c2ccncn2)n1

MAK-UNK-ed378e62-11
0.235

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O=C(CCl)N1CCC(c2nc3ccccc3s2)CC1

MAK-UNK-7c9d1431-25
0.235

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O=C(CCl)N1CCC(c2nc3ccccc3s2)CC1

MAR-TRE-6a44bbf2-53
0.235

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C=CC(=O)N1CCC(c2nc3ccccc3s2)CC1

AHN-SAT-02ef6d10-4
0.235

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N#Cc1nccc(-c2cccs2)n1

MAK-UNK-ed378e62-17
0.232

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CC(Cc1nc2ccccc2s1)Nc1ccc2nnnn2n1

WIL-UNI-d4749f31-35
0.231

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CC#CC(=O)N1CCCC(c2nc3ccccc3s2)C1

JOO-IND-b13e14cc-3
0.230

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O=C(NCCCNC(=O)c1ccccc1)NCc1nc2ccccc2s1

AAR-UNI-c25c2f1e-20
0.225

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C=CC(=O)N1CCCC(c2nc3ccccc3s2)C1

JOO-IND-b13e14cc-1
0.224

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O=C(CCl)N1CCCC(c2nc3ccccc3s2)C1

AAR-POS-d2a4d1df-30
0.224

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O=C(CCl)N1CCCC(c2nc3ccccc3s2)C1

TAT-ENA-80bfd3e5-13
0.224

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Nc1ccccc1CNC(=O)CCSc1nc2ccccc2s1

AAR-UNI-c25c2f1e-76
0.222

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N#Cc1nccc(Cl)n1

AAR-RCN-37d0aa00-1
0.220

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O=C(Cc1csc2nccn12)Nc1nc2ccccc2s1

WIL-UNI-2a57d06c-21
0.220

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COc1ccnc(C#N)n1

MAK-UNK-ed378e62-5
0.219

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O=C(CCl)N1CC2CC(c3nc4ccccc4s3)C1C2

MAK-UNK-3f402c2b-8
0.218

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O=C(NCCCSc1nc2ccccc2s1)NC1CCCC1

AAR-UNI-c25c2f1e-69
0.217

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O=C(CCl)N1Cc2ccccc2C(c2nc3ccccc3s2)C1

IND-SYN-6c8299e8-3
0.217

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Cc1ccnc(C#N)n1

MAK-UNK-ed378e62-1
0.217

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O=C(NNc1nc2ccccc2s1)c1cc(=O)[nH]c2ccccc12

ALP-UNI-ed5cdfd2-8
0.215

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N#Cc1nccc(-c2ccsc2)n1

MAK-UNK-ed378e62-18
0.214

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O=C1CN(C(=O)CCC(=O)Nc2nc3ccccc3s2)CCN1

MAR-TRE-fd17a9b8-54
0.213

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C=CC(=O)NCc1ccc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1

SAD-SAT-f0a2747f-2
0.210

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Cn1ccn2c(CNc3nc4ccccc4s3)nnc2c1=O

WIL-UNI-2a57d06c-43
0.207

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N#Cc1nccc(Sc2ccncn2)n1

MAK-UNK-ed378e62-16
0.205

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N#Cc1ncccn1

AAR-POS-f650c5f2-3
0.204

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CNc1ccnc(C#N)n1

MAK-UNK-ed378e62-9
0.203

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N#Cc1ccc(CSc2ccc3ccccc3n2)cc1

MAR-TRE-14ce9fd6-44
0.203

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CSc1nc2ccccc2n1CCCC#N

MAR-TRE-a3327163-51
0.203

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Cc1cc2nccc(NC(=O)NCc3nc4ccccc4s3)n2n1

WIL-UNI-2a57d06c-36
0.202

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N#Cc1nccc(CNC(=O)CCl)n1

MAK-UNK-72659d64-4
0.200

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CSc1ccnc(C#N)n1

MAK-UNK-ed378e62-7
0.200

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N#Cc1nccc(Cc2cccs2)n1

MAK-UNK-ed378e62-19
0.200

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N#Cc1nccc(Nc2cccs2)n1

MAK-UNK-ed378e62-21
0.200

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N#Cc1nccc(Oc2ccsc2)n1

MAK-UNK-ed378e62-23
0.200

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N#Cc1ncc(Oc2ccsc2)cn1

MAK-UNK-ed378e62-31
0.200

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N#Cc1nccc(Oc2cccs2)n1

MAK-UNK-ed378e62-20
0.200

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Nc1cccc(CNC(=O)CCSc2nc3ccccc3s2)c1

AAR-UNI-c25c2f1e-86
0.200

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NC(=O)C1CCN(C(=O)CSc2nc(-c3ccccc3)n(-c3nc4ccccc4s3)n2)CC1

MAT-POS-ea426761-92
0.198

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CN(c1ccnc(C#N)n1)c1cccs1

MAK-UNK-ed378e62-22
0.197

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Cc1cc2c(SCC#N)ncnc2s1

MAR-TRE-1c920f6f-63
0.197

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N#Cc1ncc(Cc2cccs2)cn1

MAK-UNK-ed378e62-28
0.197

View
N#Cc1ncc(Oc2cccs2)cn1

MAK-UNK-ed378e62-30
0.197

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N#Cc1nccc(NC(=O)CCl)n1

MAK-UNK-72659d64-1
0.194

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N#Cc1ncc(-c2cccs2)cn1

MAK-UNK-ed378e62-26
0.194

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N#Cc1ncc(Cc2cncnc2)cn1

MAK-UNK-ed378e62-39
0.194

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N#Cc1cncc(NC(=O)Cn2nnc3ccccc32)c1

BEN-DND-61647d40-2
0.194

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Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)N3CCCC(c4nc5ccccc5s4)C3)CC2)c1

JAR-IMP-ed466bb3-15
0.193

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CC(C)Cn1cc(NC(=O)Nc2nc3ccccc3s2)c2ccccc2c1=O

LON-WEI-4d77710c-30
0.192

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CC(C)Cn1cc(NC(=O)Nc2nc3ccccc3s2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-30
0.192

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N#Cc1nccc(Nc2ccncn2)n1

MAK-UNK-ed378e62-14
0.192

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N#CCCCn1cnc2ccccc2c1=O

MAR-TRE-0fda4e82-58
0.190

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N#Cc1ncc(Cl)cn1

AAR-RCN-934be69e-1
0.190

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CCNc1ncc(C#N)cc1N(C)c1ccc2nc(C)sc2c1

GAB-REV-df64cf17-11
0.189

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N#Cc1nccc(Oc2ccncn2)n1

MAK-UNK-ed378e62-13
0.189

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N#Cc1nccc(Cc2ccncn2)n1

MAK-UNK-ed378e62-12
0.189

View
N#Cc1ccccc1OCCn1cncn1

MAR-TRE-0fda4e82-95
0.188

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N#Cc1ncc(-c2cncnc2)cn1

MAK-UNK-ed378e62-38
0.188

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CN(c1ccncn1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-15
0.187

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CN(C(=O)CCl)c1ccnc(C#N)n1

MAK-UNK-72659d64-5
0.187

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N#Cc1ccccc1COC(=O)c1ccccn1

MAR-TRE-14ce9fd6-87
0.185

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N#Cc1cnc(SCc2nc3ccccc3c(=O)[nH]2)nc1N

MAR-TRE-a3327163-9
0.185

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O=C1NC(=O)/C(=N/c2cccc3c(O)nnc(O)c23)[C@@H](c2nc3ccccc3s2)C1=O

VLA-UNK-c3e99b7a-5
0.184

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N#Cc1nccc(Nc2ccsc2)n1

MAK-UNK-ed378e62-24
0.184

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N#Cc1cccnc1NCc1ccncc1

MAR-TRE-a3327163-73
0.184

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N#Cc1cccnc1NCc1cccnc1

MAR-TRE-0fda4e82-32
0.184

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N#Cc1ncc(Cc2ccsc2)cn1

MAK-UNK-ed378e62-29
0.183

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N#Cc1ncc(Nc2cccs2)cn1

MAK-UNK-ed378e62-34
0.183

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N#CCSc1ncnc2c1oc1ccccc12

MAR-TRE-0fda4e82-7
0.183

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N#Cc1ccccc1OCCCn1cncn1

MAR-TRE-0fda4e82-71
0.183

View
N#Cc1cncc(NC(=O)Cn2cnc3ccccc32)c1

BEN-DND-61647d40-3
0.183

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CC(C)CNC(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C(=O)c1nc2ccccc2s1

MAR-LAB-ff9967db-1
0.182

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CN(c1ccsc1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-25
0.182

View
N#Cc1ncc(Sc2cccs2)cn1

MAK-UNK-ed378e62-32
0.181

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COc1cnc(C#N)nc1

MAK-UNK-ed378e62-6
0.180

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COc1cnc(C#N)nc1

AAR-RCN-9c8a34f0-1
0.180

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CSc1cnc(C#N)nc1

MAK-UNK-ed378e62-8
0.180

View
N#Cc1ncc(Oc2cncnc2)cn1

MAK-UNK-ed378e62-40
0.179

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N#Cc1cc2c(nc1SCc1nc3ccccc3[nH]1)CCC2

MAR-TRE-14ce9fd6-40
0.179

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O=C(c1cnc2ccccc2n1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-18
0.179

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Discussion:

Contributor: Joost Uitdehaag, industry - Sun, 29 Mar 2020 14:16:10 +0000