Molecule Details

JOO-IND-b2fae8f6-1 View Submission
N#Cc1nccc(-c2nc3ccccc3s2)n1
Molecular Properties
SMILES:
N#Cc1nccc(-c2nc3ccccc3s2)n1
MW: 238.275
Fraction sp3: 0.0
HBA: 5
HBD: 0
Rotatable Bonds: 1
TPSA: 62.46
cLogP: 2.62498
Covalent Warhead: ✔️
Covalent Fragment: ✔️

O=C(CCl)N1CCCC(c2nc3ccccc3s2)C1

AAR-POS-d2a4d1df-30

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N#Cc1ncnc(-c2nc3ccccc3s2)n1

JOO-IND-b2fae8f6-2
0.492

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N#Cc1nccc(-c2cccs2)n1

MAK-UNK-ed378e62-17
0.393

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N#Cc1nccc(-c2ccncn2)n1

MAK-UNK-ed378e62-11
0.377

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

WAR-XCH-bdd24732-34
0.377

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N#Cc1nccc(-c2ccsc2)n1

MAK-UNK-ed378e62-18
0.371

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N#CCSc1nc2ccccc2s1

MAR-TRE-1c920f6f-99
0.359

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N#Cc1nccc(O)n1

MAK-UNK-ed378e62-3
0.327

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N#Cc1ccc(CSc2nc3ccccc3s2)cc1

MAR-TRE-14ce9fd6-84
0.315

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N#Cc1nccc(Cl)n1

AAR-RCN-37d0aa00-1
0.309

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Cc1ccnc(C#N)n1

MAK-UNK-ed378e62-1
0.304

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COc1ccnc(C#N)n1

MAK-UNK-ed378e62-5
0.300

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N#CC1CCCC(c2nc3ccccc3s2)C1

JOO-IND-68bcc4bc-1
0.293

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N#Cc1nccc(Cc2cccs2)n1

MAK-UNK-ed378e62-19
0.286

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CNc1ccnc(C#N)n1

MAK-UNK-ed378e62-9
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=CC(=O)NCc1ccc(-c2nc3ccccc3s2)o1

AHN-SAT-324b361c-1
0.280

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CSc1ccnc(C#N)n1

MAK-UNK-ed378e62-7
0.279

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N#Cc1nccc(Nc2cccs2)n1

MAK-UNK-ed378e62-21
0.268

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N#Cc1nccc(Oc2cccs2)n1

MAK-UNK-ed378e62-20
0.268

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

MAK-UNK-72659d64-1
0.265

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CN(c1ccnc(C#N)n1)c1cccs1

MAK-UNK-ed378e62-22
0.264

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N#Cc1nccc(Sc2ccncn2)n1

MAK-UNK-ed378e62-16
0.257

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

MAK-UNK-72659d64-5
0.254

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

MAR-TRE-6a44bbf2-64
0.253

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N#Cc1nccc(-c2cccc(CN3CCN(C(=O)CCl)CC3)c2)n1

MAK-UNK-849bee6c-6
0.253

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

MAK-UNK-72659d64-4
0.250

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N#Cc1nccc(Oc2ccsc2)n1

MAK-UNK-ed378e62-23
0.250

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N#Cc1ncccn1

AAR-POS-f650c5f2-3
0.250

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N#Cc1nccc(Nc2ccsc2)n1

MAK-UNK-ed378e62-24
0.250

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O=C(Cc1csc2nccn12)Nc1nc2ccccc2s1

WIL-UNI-2a57d06c-21
0.247

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CN(c1ccsc1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-25
0.247

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

JOO-IND-b13e14cc-3
0.244

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N#Cc1nccc(Nc2ccncn2)n1

MAK-UNK-ed378e62-14
0.243

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c1ccc2sc(-c3ccc(CNc4ccc5nnnn5n4)o3)nc2c1

MAT-POS-ea426761-5
0.242

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

WAR-XCH-b72a1bbc-8
0.241

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

MAT-POS-ea426761-82
0.240

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

LON-WEI-ff7b210a-8
0.240

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N#Cc1nccc(Cc2ccncn2)n1

MAK-UNK-ed378e62-12
0.239

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N#Cc1nccc(Oc2ccncn2)n1

MAK-UNK-ed378e62-13
0.239

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

MAR-TRE-fd17a9b8-54
0.239

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O=C(CCl)N1CCCC(c2nc3ccccc3s2)C1

TAT-ENA-80bfd3e5-13
0.238

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O=C(CCl)N1CCCC(c2nc3ccccc3s2)C1

AAR-POS-d2a4d1df-30
0.238

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C=CC(=O)N1CCCCC1c1nc2ccccc2s1

AHN-SAT-02ef6d10-1
0.238

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CN(c1ccncn1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-15
0.236

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

JOO-IND-b13e14cc-2
0.233

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O=C(CCl)N1Cc2ccccc2C(c2nc3ccccc3s2)C1

IND-SYN-6c8299e8-3
0.231

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CC(NCc1cnc2c(cnn2C)c1)c1nc2ccccc2s1

WIL-UNI-2a57d06c-11
0.231

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Cc1cc2nccc(NC(=O)NCc3nc4ccccc4s3)n2n1

WIL-UNI-2a57d06c-36
0.227

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CN(Cc1ccnc(C#N)n1)C(=O)CCl

MAK-UNK-72659d64-8
0.227

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

WIL-UNI-d4749f31-34
0.226

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

JOO-IND-b13e14cc-1
0.224

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Nc1ccccc1CNC(=O)CCSc1nc2ccccc2s1

AAR-UNI-c25c2f1e-76
0.222

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

MAR-TRE-8190bb11-35
0.222

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O=C(CCl)N1CC2CC(c3nc4ccccc4s3)C1C2

MAK-UNK-3f402c2b-8
0.218

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CC(CNc1ccc2nnnn2n1)c1nc2ccccc2s1

WIL-UNI-2a57d06c-39
0.217

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O=C(NCCCSc1nc2ccccc2s1)NC1CCCC1

AAR-UNI-c25c2f1e-69
0.217

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N#Cc1nccc(Sc2cccc(CN3CCN(C(=O)CCl)CC3)c2)n1

MAK-UNK-849bee6c-17
0.216

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

ALP-UNI-ed5cdfd2-8
0.215

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N#Cc1ncc(-c2cccs2)cn1

MAK-UNK-ed378e62-26
0.212

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

AAR-UNI-c25c2f1e-20
0.211

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O=C(c1cnc2ccccc2n1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-18
0.207

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Cn1ccn2c(CNc3nc4ccccc4s3)nnc2c1=O

WIL-UNI-2a57d06c-43
0.207

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CC(Cc1nc2ccccc2s1)Nc1ccc2nnnn2n1

WIL-UNI-d4749f31-35
0.204

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

LON-WEI-5e7d1b3e-30
0.204

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

LON-WEI-4d77710c-30
0.204

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

MAR-LAB-ff9967db-1
0.204

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N#Cc1ccc(CSc2ccc3ccccc3n2)cc1

MAR-TRE-14ce9fd6-44
0.203

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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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N#Cc1ncc(Cc2cccs2)cn1

MAK-UNK-ed378e62-28
0.197

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N#Cc1ncc(Sc2cccs2)cn1

MAK-UNK-ed378e62-32
0.197

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N#Cc1ncc(Oc2cccs2)cn1

MAK-UNK-ed378e62-30
0.197

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Cc1cc(SCC#N)nc2ccccc12

MAR-TRE-14ce9fd6-95
0.195

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N#Cc1ncc(-c2ccsc2)cn1

MAK-UNK-ed378e62-27
0.194

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N#Cc1nccc(CCc2cccc(CN3CCN(C(=O)CCl)CC3)c2)n1

MAK-UNK-849bee6c-8
0.194

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CN(c1cnc(C#N)nc1)c1cccs1

MAK-UNK-ed378e62-36
0.192

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N#Cc1ncc(Br)cn1

AAR-RCN-98de6bc7-1
0.190

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

MAR-LAB-ff9967db-2
0.190

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

SAD-SAT-f0a2747f-2
0.186

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Cc1cc(SCc2ccc(C#N)cc2)nc2ccccc12

MAR-TRE-14ce9fd6-47
0.186

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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#Cc1ncc(Oc2ccsc2)cn1

MAK-UNK-ed378e62-31
0.183

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N#Cc1ncc(Cc2ccsc2)cn1

MAK-UNK-ed378e62-29
0.183

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N#Cc1nccn1-c1ccsc1

MAK-UNK-7732b35b-17
0.183

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N#Cc1ncc(Nc2cccs2)cn1

MAK-UNK-ed378e62-34
0.183

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

WAR-XCH-bdd24732-12
0.182

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

JAR-IMP-ed466bb3-15
0.182

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N#CCSc1nc2ccc(N)cc2s1

MAR-TRE-6c5ef77a-39
0.182

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CCN(C)CNc1nc2ccccc2[nH]1

MAK-UNK-3ae66343-2
0.182

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CCc1nc(SCC(=O)c2ccccc2)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-40
0.182

View
CN(c1cnc(C#N)nc1)c1ccsc1

MAK-UNK-ed378e62-37
0.181

View
N#Cc1ccc(CSc2ncccn2)cc1

MAR-TRE-14ce9fd6-29
0.181

View
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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N#Cc1nccc(Nc2cccc(CN3CCN(C(=O)CCl)CC3)c2)n1

MAK-UNK-849bee6c-3
0.180

View
N#Cc1nccc(Oc2cccc(CN3CCN(C(=O)CCl)CC3)c2)n1

MAK-UNK-849bee6c-13
0.180

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Discussion:

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