Molecule Details

AAR-POS-f650c5f2-3 View Submission
N#Cc1ncccn1
Molecular Properties
SMILES:
N#Cc1ncccn1
MW: 105.1
Fraction sp3: 0.0
HBA: 3
HBD: 0
Rotatable Bonds: 0
TPSA: 49.57
cLogP: 0.34828
Covalent Warhead: ✔️
Covalent Fragment: ✗
Source
Enamine BB: EN300-43565
Enamine SCR: Z441820390
Mcule: MCULE-6290898514
MolPort: MolPort-000-153-735

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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Cc1c(C#N)cc(CC2CCOc3ccc(Cl)cc32)n1NC(=O)c1n[nH]c(=O)c2ccccc12

DAR-DIA-bd041b9b-33

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Cc1c(C#N)cc(Cc2cccc(Cl)c2)n1NC(=O)c1n[nH]c(=O)c2ccccc12

DAR-DIA-bd041b9b-32

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Cn1c(C#N)nc(CC2CCOc3ccc(Cl)cc32)c1NC(=O)c1cccnc1

DAR-DIA-bd041b9b-31

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Cn1c(C#N)nc(Cc2cccc(Cl)c2)c1NC(=O)c1cccnc1

DAR-DIA-bd041b9b-29

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Cn1c(C#N)nc(Cc2cccc(Cl)c2)c1NC(=O)c1ccc(=O)[nH]n1

DAR-DIA-bd041b9b-28

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Cn1c(C#N)nc(Cc2cccc(Cl)c2)c1NC(=O)c1n[nH]c(=O)c2ccccc12

DAR-DIA-bd041b9b-27

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Cc1nc(C#N)n(C)c1NC(=O)c1ccc(=O)[nH]n1

DAR-DIA-bd041b9b-25

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Cc1cc(C#N)c(C)n1NC(=O)c1n[nH]c(=O)c2ccccc12

DAR-DIA-bd041b9b-23

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CN(C(=O)c1ccc(=O)[nH]n1)c1c(Cc2cccc(Cl)c2)nc(C(=O)CCl)n1C

DAR-DIA-bd041b9b-21

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CN(C(=O)c1cccnc1)c1c(Cc2cccc(Cl)c2)nc(C(=O)CCl)n1C

DAR-DIA-bd041b9b-20

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Cn1c(C(=O)CCl)nc(Cc2cccc(Cl)c2)c1NC(=O)c1cccnc1

DAR-DIA-bd041b9b-19

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Cn1c(C(=O)CCl)nc(Cc2cccc(Cl)c2)c1NC(=O)c1ccc(=O)[nH]n1

DAR-DIA-bd041b9b-18

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Cc1c(C(=O)CCl)cc(Cc2cccc(Cl)c2)n1N(C)C(=O)c1cccnc1

DAR-DIA-bd041b9b-17

View
Cc1c(C(=O)CCl)cc(CC2CCOc3ccc(Cl)cc32)n1NC(=O)c1ccc(=O)[nH]n1

DAR-DIA-bd041b9b-15

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Cc1c(C(=O)CCl)cc(CC2c3cc(Cl)ccc3OCC2C)n1NC(=O)c1cccnc1

DAR-DIA-bd041b9b-13

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Cc1c(C(=O)CCl)cc(CC2c3cc(Cl)ccc3OCC2C)n1NC(=O)c1ccc(=O)[nH]n1

DAR-DIA-bd041b9b-12

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CC1COc2ccc(Cl)cc2C1Cc1nc(C(=O)CCl)n(C)c1NC(=O)c1cccnc1

DAR-DIA-bd041b9b-11

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CC1COc2ccc(Cl)cc2C1Cc1nc(C(=O)CCl)n(C)c1NC(=O)c1n[nH]c(=O)c2ccccc12

DAR-DIA-bd041b9b-9

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Cn1c(C(=O)CCl)nc(CC2CCOc3ccc(Cl)cc32)c1NC(=O)c1n[nH]c(=O)c2ccccc12

DAR-DIA-bd041b9b-8

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Cc1c(C(=O)CCl)cc(CC2c3cc(Cl)ccc3OCC2C)n1NC(=O)c1n[nH]c(=O)c2ccccc12

DAR-DIA-bd041b9b-7

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CN(C(=O)c1n[nH]c(=O)c2ccccc12)c1c(Cc2cccc(Cl)c2)nc(C(=O)CCl)n1C

DAR-DIA-bd041b9b-4

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Cn1c(C(=O)CCl)nc(Cc2cccc(Cl)c2)c1NC(=O)c1n[nH]c(=O)c2ccccc12

DAR-DIA-bd041b9b-3

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Cc1c(C(=O)CCl)cc(Cc2cccc(Cl)c2)n1NC(=O)c1n[nH]c(=O)c2ccccc12

DAR-DIA-bd041b9b-2

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CC1COc2ccc(Cl)cc2C1Cn1c(C(=O)CCl)cnc1NC(=O)c1cccnc1

DAR-DIA-bd041b9b-1

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Cc1nc(C#N)n(C)c1NC(=O)c1cccnc1

DAR-DIA-bd041b9b-26

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Cc1nc(C#N)n(C)c1NC(=O)c1n[nH]c(=O)c2ccccc12

DAR-DIA-bd041b9b-24

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Cc1c(C(=O)CCl)cc(Cc2cccc(Cl)c2)n1N(C)C(=O)c1ccc(=O)[nH]n1

DAR-DIA-bd041b9b-16

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Cc1c(C(=O)CCl)cc(Cc2cccc(Cl)c2)n1N(C)C(=O)c1n[nH]c(=O)c2ccccc12

DAR-DIA-bd041b9b-5

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Cc1c(C#N)cc(CC2c3cc(Cl)ccc3OCC2C)n1NC(=O)c1n[nH]c(=O)c2ccccc12

DAR-DIA-bd041b9b-34

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CC1COc2ccc(Cl)cc2C1Cc1nc(C#N)n(C)c1NC(=O)c1cccnc1

DAR-DIA-bd041b9b-30

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CC1COc2ccc(Cl)cc2C1Cc1nc(C(=O)CCl)n(C)c1N(C)C(=O)c1cccnc1

DAR-DIA-bd041b9b-22

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CC1COc2ccc(Cl)cc2C1Cc1nc(C(=O)CCl)n(C)c1NC(=O)c1ccc(=O)[nH]n1

DAR-DIA-bd041b9b-10

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Cc1c(C(=O)CCl)cc(CC2CCOc3ccc(Cl)cc32)n1NC(=O)c1cccnc1

DAR-DIA-bd041b9b-14

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Cc1c(C(=O)CCl)cc(CC2CCOc3ccc(Cl)cc32)n1NC(=O)c1n[nH]c(=O)c2ccccc12

DAR-DIA-bd041b9b-6

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N#Cc1nccc(Cl)n1

AAR-RCN-37d0aa00-1
0.387

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N#Cc1ncc(Cl)cn1

AAR-RCN-934be69e-1
0.379

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N#Cc1ncc(O)cn1

MAK-UNK-ed378e62-4
0.379

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Cc1cnc(C#N)nc1

MAK-UNK-ed378e62-2
0.379

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N#Cc1ncc(F)cn1

AAR-RCN-ec065b93-1
0.379

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N#Cc1ncc(Br)cn1

AAR-RCN-98de6bc7-1
0.379

View
Cc1ccnc(C#N)n1

MAK-UNK-ed378e62-1
0.375

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N#Cc1nccc(O)n1

MAK-UNK-ed378e62-3
0.375

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CNc1cnc(C#N)nc1

MAK-UNK-ed378e62-10
0.344

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COc1cnc(C#N)nc1

MAK-UNK-ed378e62-6
0.344

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COc1cnc(C#N)nc1

AAR-RCN-9c8a34f0-1
0.344

View
CSc1cnc(C#N)nc1

MAK-UNK-ed378e62-8
0.344

View
CNc1ccnc(C#N)n1

MAK-UNK-ed378e62-9
0.333

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COc1ccnc(C#N)n1

MAK-UNK-ed378e62-5
0.324

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CSc1ccnc(C#N)n1

MAK-UNK-ed378e62-7
0.324

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N#Cc1nccc(-c2ccncn2)n1

MAK-UNK-ed378e62-11
0.310

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N#Cc1ncc(-c2cccs2)cn1

MAK-UNK-ed378e62-26
0.308

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N#Cc1ncc(-c2cncnc2)cn1

MAK-UNK-ed378e62-38
0.306

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N#Cc1nccc(-c2cccs2)n1

MAK-UNK-ed378e62-17
0.302

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N#Cc1ncc[nH]1

AAR-POS-f650c5f2-2
0.300

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N#Cc1nccc(Nc2cccs2)n1

MAK-UNK-ed378e62-21
0.298

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Cc1cc(C)nc(C#N)n1

AAR-RCN-8752a6eb-1
0.290

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N#Cc1ncc(F)s1

ABI-SAT-aa268ad7-10
0.290

View
N#Cc1nccc(Nc2ccncn2)n1

MAK-UNK-ed378e62-14
0.289

View
N#Cc1nccc(Cc2ccncn2)n1

MAK-UNK-ed378e62-12
0.283

View
N#Cc1nccc(Oc2ccncn2)n1

MAK-UNK-ed378e62-13
0.283

View
N#Cc1nccc(Sc2ccncn2)n1

MAK-UNK-ed378e62-16
0.283

View
N#Cc1ncc(Oc2cncnc2)cn1

MAK-UNK-ed378e62-40
0.282

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N#Cc1ncc(Sc2cncnc2)cn1

MAK-UNK-ed378e62-41
0.282

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N#Cc1cccnc1

MAK-UNK-ca11b4f7-4
0.281

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N#Cc1ncc(Nc2cccs2)cn1

MAK-UNK-ed378e62-34
0.279

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CN(c1ccncn1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-15
0.277

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N#Cc1ncc(Nc2cncnc2)cn1

MAK-UNK-ed378e62-42
0.275

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N#Cc1ncc(-c2ccsc2)cn1

MAK-UNK-ed378e62-27
0.275

View
N#Cc1ncc(Cc2cncnc2)cn1

MAK-UNK-ed378e62-39
0.275

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N#Cc1ncc(Sc2cccs2)cn1

MAK-UNK-ed378e62-32
0.273

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N#Cc1ccc(CSc2ncccn2)cc1

MAR-TRE-14ce9fd6-29
0.273

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N#Cc1nccc(-c2ccsc2)n1

MAK-UNK-ed378e62-18
0.273

View
N#Cc1ncc(Cc2cccs2)cn1

MAK-UNK-ed378e62-28
0.273

View
N#Cc1ncc(Oc2cccs2)cn1

MAK-UNK-ed378e62-30
0.273

View
N#Cc1nccc(Cc2cccs2)n1

MAK-UNK-ed378e62-19
0.271

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N#Cc1nccc(Oc2cccs2)n1

MAK-UNK-ed378e62-20
0.271

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CN(c1cncnc1)c1cnc(C#N)nc1

MAK-UNK-ed378e62-43
0.268

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CC1(C)OB(c2cnc(C#N)nc2)OC1(C)C

AAR-RCN-67438d21-1
0.268

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N=C(S)c1ncccn1

AAR-POS-5507155c-3
0.267

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

MAK-UNK-72659d64-1
0.267

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CN(c1ccnc(C#N)n1)c1cccs1

MAK-UNK-ed378e62-22
0.265

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COc1cc(OC)nc(C#N)n1

AAR-RCN-748c104b-1
0.265

View
N#Cc1ncc(NC(=O)CCl)cn1

MAK-UNK-72659d64-3
0.262

View
CN(c1cnc(C#N)nc1)c1cccs1

MAK-UNK-ed378e62-36
0.261

View
N#Cc1ncc(Sc2ccsc2)cn1

MAK-UNK-ed378e62-33
0.256

View
CN(C(=O)CCl)c1cnc(C#N)nc1

MAK-UNK-72659d64-7
0.256

View
N#Cc1nccc(-c2nc3ccccc3s2)n1

JOO-IND-b2fae8f6-1
0.250

View
N#Cc1ncc(Oc2ccsc2)cn1

MAK-UNK-ed378e62-31
0.250

View
N#Cc1ncc(Nc2ccsc2)cn1

MAK-UNK-ed378e62-35
0.250

View
N#Cc1ncc(Cc2ccsc2)cn1

MAK-UNK-ed378e62-29
0.250

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N#Cc1ccc(OCCSc2ncccn2)cc1

MAR-TRE-0fda4e82-62
0.250

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N#Cc1nccn1-c1cccs1

MAK-UNK-7732b35b-15
0.250

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

MAK-UNK-72659d64-5
0.250

View
N#Cc1nccc(Nc2ccsc2)n1

MAK-UNK-ed378e62-24
0.245

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

MAK-UNK-72659d64-4
0.245

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N#Cc1cccnc1NCc1ccncc1

MAR-TRE-a3327163-73
0.245

View
N#Cc1nccc(Oc2ccsc2)n1

MAK-UNK-ed378e62-23
0.245

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

MAK-UNK-ed378e62-37
0.244

View
N#Cc1ncc(CNC(=O)CCl)cn1

MAK-UNK-72659d64-2
0.244

View
Cc1cnc(C#N)[nH]1

MAK-UNK-7732b35b-1
0.242

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Oc1ccccn1

AAR-POS-0daf6b7e-37
0.241

View
CN(c1ccsc1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-25
0.240

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

MAK-UNK-72659d64-8
0.235

View
CN(Cc1cnc(C#N)nc1)C(=O)CCl

MAK-UNK-72659d64-6
0.234

View
N#Cc1nc1=O

MAK-UNK-4b073b5c-6
0.231

View
N#CC1=NCC1

ABI-SAT-95eab675-4
0.222

View
N#Cc1cccnc1NCc1cccnc1

MAR-TRE-0fda4e82-32
0.220

View
N#Cc1nncs1

MAK-UNK-987948f6-14
0.219

View
N#Cc1cs[nH]1

ABI-SAT-f7794817-1
0.214

View
N#Cc1ccccc1OCCCCSc1ncccn1

MAR-TRE-14ce9fd6-3
0.214

View
N#Cc1ncc(Nc2cccs2)[nH]1

MAK-UNK-7732b35b-24
0.213

View
N#Cc1nc(NC(=O)CCl)cc(NC(=O)CCl)n1

MAK-UNK-72659d64-10
0.209

View
CN(CC(=N)N)Cc1ccc(C#N)nc1

MAK-UNK-9955b1f3-5
0.208

View
N#Cc1ncc(CNC(=O)CCl)c(CNC(=O)CCl)n1

MAK-UNK-72659d64-11
0.208

View
CSc1nc(N)nc(SCc2ccccn2)c1C#N

MAR-TRE-a3327163-31
0.207

View
N#Cc1nc(O)c[nH]1

MAK-UNK-7732b35b-3
0.206

View
CN(c1nccnc1C#N)S(C)(=O)=O

DRV-UNK-7620afc8-1
0.205

View
N#Cc1ncnc(-c2nc3ccccc3s2)n1

JOO-IND-b2fae8f6-2
0.204

View
N#Cc1cccnc1SCC(=O)Nc1ccccc1

MAR-TRE-1c920f6f-42
0.203

View
CN(C(=O)CCl)c1cc(N(C)C(=O)CCl)nc(C#N)n1

MAK-UNK-72659d64-14
0.200

View
N#Cc1ncc(-c2cccs2)[nH]1

MAK-UNK-7732b35b-14
0.200

View
CC1CCN(C(=O)CSc2ncccc2C#N)CC1

MAR-TRE-1c920f6f-10
0.200

View
N#Cc1cccnc1SCC(=O)Nc1ccccc1O

MAR-TRE-1c920f6f-3
0.197

View
N#Cc1cccnc1SCC(=O)Nc1ccc(Br)cc1

MAR-TRE-1c920f6f-47
0.197

View
CN(Cc1cnc(C#N)nc1CN(C)C(=O)CCl)C(=O)CCl

MAK-UNK-72659d64-15
0.196

View
N#Cc1ccccc1COC(=O)c1ccccn1

MAR-TRE-14ce9fd6-87
0.196

View
N#Cc1cccnc1NS(=O)(=O)Cc1ccccc1

NAU-LAT-445f63e5-4
0.196

View
N#Cc1c[nH]nc1Cc1cccnc1

STE-UNK-dfade101-1
0.196

View
N#Cc1ncc(NC(=O)CCl)c(NC(=O)CCl)n1

MAK-UNK-72659d64-9
0.196

View
C/C=C(\N)Cc1ccc(C#N)nc1

MAK-UNK-9955b1f3-17
0.196

View
N#Cc1nccn1-c1ccsc1

MAK-UNK-7732b35b-17
0.196

View
N#Cc1cccnc1SCC(=O)Nc1nccs1

MAR-TRE-a3327163-15
0.194

View
N#Cc1cccnc1SCC(=O)NC1CCCCC1

MAR-TRE-14ce9fd6-1
0.194

View
Cn1cc(C#N)s1

ABI-SAT-95eab675-1
0.194

View

Discussion:

Contributor: Aaron Morris, PostEra - Fri, 08 May 2020 03:14:11 +0000