Molecule Details

AAR-POS-f650c5f2-2 View Submission
N#Cc1ncc[nH]1
Molecular Properties
SMILES:
N#Cc1ncc[nH]1
MW: 93.089
Fraction sp3: 0.0
HBA: 2
HBD: 1
Rotatable Bonds: 0
TPSA: 52.47
cLogP: 0.28138
Covalent Warhead: ✔️
Covalent Fragment: ✗
Source
Enamine BB: EN300-102606
Enamine SCR: Z1198180312
Mcule: MCULE-4750193618
MolPort: MolPort-028-960-232

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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

DAR-DIA-bd041b9b-30

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

DAR-DIA-bd041b9b-22

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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(CC2CCOc3ccc(Cl)cc32)n1NC(=O)c1cccnc1

DAR-DIA-bd041b9b-14

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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)c1ccc(=O)[nH]n1

DAR-DIA-bd041b9b-10

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

DAR-DIA-bd041b9b-7

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

DAR-DIA-bd041b9b-2

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

DAR-DIA-bd041b9b-26

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

DAR-DIA-bd041b9b-17

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

DAR-DIA-bd041b9b-8

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

DAR-DIA-bd041b9b-1

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

DAR-DIA-bd041b9b-24

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Sc1ncc[nH]1

JOH-UNI-163e1b3e-2
0.357

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N#Cc1nc(O)c[nH]1

MAK-UNK-7732b35b-3
0.333

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Cc1cnc(C#N)[nH]1

MAK-UNK-7732b35b-1
0.333

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N#Cc1ncccn1

AAR-POS-f650c5f2-3
0.300

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CNc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-9
0.297

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COc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-5
0.297

View
CSc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-7
0.297

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N=C(S)c1ncc[nH]1

AAR-POS-5507155c-4
0.294

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N#Cc1ncc(-c2cnc[nH]2)[nH]1

MAK-UNK-7732b35b-13
0.286

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N#Cc1ncc(Cc2cnc[nH]2)[nH]1

MAK-UNK-7732b35b-12
0.261

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Cc1ncc(Cc2cnc(C#N)[nH]2)[nH]1

MAK-UNK-7732b35b-11
0.244

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N#Cc1nccc(Cl)n1

AAR-RCN-37d0aa00-1
0.243

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N#Cc1ncc(-c2cccs2)[nH]1

MAK-UNK-7732b35b-14
0.239

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N#Cc1nccc(O)n1

MAK-UNK-ed378e62-3
0.237

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Cc1ccnc(C#N)n1

MAK-UNK-ed378e62-1
0.237

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N#Cc1ncc(-c2ccsc2)[nH]1

MAK-UNK-7732b35b-18
0.234

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N#Cc1cc(O)nc2[nH]ccc12

MAR-TRE-3159af1a-83
0.234

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N#Cc1cs[nH]1

ABI-SAT-f7794817-1
0.233

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N#Cc1ncc(Br)cn1

AAR-RCN-98de6bc7-1
0.229

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N#Cc1ncc(F)cn1

AAR-RCN-ec065b93-1
0.229

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N#Cc1ncc(Cl)cn1

AAR-RCN-934be69e-1
0.229

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N#Cc1ncc(F)s1

ABI-SAT-aa268ad7-10
0.229

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Cc1cnc(C#N)nc1

MAK-UNK-ed378e62-2
0.229

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N#Cc1ncc(O)cn1

MAK-UNK-ed378e62-4
0.229

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CCC(C)SSc1ncc[nH]1

JOH-UNI-163e1b3e-1
0.227

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N#Cc1ncc(Cc2cncnc2)cn1

MAK-UNK-ed378e62-39
0.227

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N#Cc1ncc(Nc2cccs2)[nH]1

MAK-UNK-7732b35b-24
0.224

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N#Cc1cccnc1

MAK-UNK-ca11b4f7-4
0.222

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N#Cc1ncc(Oc2ccsc2)[nH]1

MAK-UNK-7732b35b-21
0.220

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c1ccc(CCSSc2ncc[nH]2)cc1

ANT-OPE-7b1b1664-1
0.220

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N#Cc1ncc(Nc2ccsc2)[nH]1

MAK-UNK-7732b35b-25
0.220

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N#Cc1ncc(Sc2ccsc2)[nH]1

MAK-UNK-7732b35b-29
0.220

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N#Cc1ncc(-c2cncnc2)cn1

MAK-UNK-ed378e62-38
0.220

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N#Cc1ncc(Oc2cccs2)[nH]1

MAK-UNK-7732b35b-20
0.216

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N#Cc1ncc(Sc2cccs2)[nH]1

MAK-UNK-7732b35b-28
0.216

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CNc1ccnc(C#N)n1

MAK-UNK-ed378e62-9
0.214

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N#CC1=NNC1O

ABI-SAT-95eab675-2
0.212

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CN(c1cnc(C#N)[nH]1)c1cccs1

MAK-UNK-7732b35b-32
0.212

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COc1cnc(C#N)nc1

MAK-UNK-ed378e62-6
0.211

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CNc1cnc(C#N)nc1

MAK-UNK-ed378e62-10
0.211

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COc1cnc(C#N)nc1

AAR-RCN-9c8a34f0-1
0.211

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CSc1cnc(C#N)nc1

MAK-UNK-ed378e62-8
0.211

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COc1ccnc(C#N)n1

MAK-UNK-ed378e62-5
0.209

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CSc1ccnc(C#N)n1

MAK-UNK-ed378e62-7
0.209

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N#Cc1nccn1-c1ccsc1

MAK-UNK-7732b35b-17
0.208

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CN(c1ccsc1)c1cnc(C#N)[nH]1

MAK-UNK-7732b35b-33
0.208

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N#Cc1nc1=O

MAK-UNK-4b073b5c-6
0.207

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N#Cc1ncc(Oc2cncnc2)cn1

MAK-UNK-ed378e62-40
0.205

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N#Cc1ncc(Sc2cncnc2)cn1

MAK-UNK-ed378e62-41
0.205

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N#Cc1ncc(Nc2cncnc2)cn1

MAK-UNK-ed378e62-42
0.200

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N#Cc1nncs1

MAK-UNK-987948f6-14
0.200

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N#CC1=NCC1

ABI-SAT-95eab675-4
0.200

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N#Cc1cc(C2CCCCC2)ccn1

ABI-SAT-aa268ad7-7
0.200

View
CN(c1cncnc1)c1cnc(C#N)nc1

MAK-UNK-ed378e62-43
0.196

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Cc1cc(C)nc(C#N)n1

AAR-RCN-8752a6eb-1
0.194

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

DRV-UNK-7620afc8-1
0.191

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N#Cc1cccnc1SCC(=O)Nc1ccccc1O

MAR-TRE-1c920f6f-3
0.188

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Cc1cc(C)[n+](C)c(C#N)n1

AAR-RCN-9f0de475-1
0.186

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

MAR-TRE-6c5ef77a-66
0.185

View
N#Cc1nccn1-c1cccs1

MAK-UNK-7732b35b-15
0.184

View
N#Cc1cnc2ncnn2c1N

MAR-TRE-6c5ef77a-95
0.184

View
N#Cc1nccc(-c2ccncn2)n1

MAK-UNK-ed378e62-11
0.184

View
Cc1[nH]sc1C#N

ABI-SAT-27442b71-1
0.182

View
N#Cc1ccc(CSc2ncccn2)cc1

MAR-TRE-14ce9fd6-29
0.180

View
N#Cc1nccc(-c2ccsc2)n1

MAK-UNK-ed378e62-18
0.180

View
N#Cc1nccc(-c2cccs2)n1

MAK-UNK-ed378e62-17
0.180

View
COc1cc(OC)nc(C#N)n1

AAR-RCN-748c104b-1
0.179

View
CC1CNCCN1c1ccc(C#N)nc1

JOH-UNI-522b0723-3
0.179

View
CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5
0.178

View
N#CC1=NCC1F

ABI-SAT-95eab675-3
0.176

View
Cn1cc(C#N)s1

ABI-SAT-95eab675-1
0.176

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

MAK-UNK-72659d64-1
0.176

View
Cc1nc2ncc(C#N)c(N)n2n1

MAR-TRE-6c5ef77a-81
0.176

View
CC1NCCN(c2ccc(C#N)nc2)C1C

JOH-UNI-522b0723-5
0.175

View
N#Cc1cccnc1SCC(=O)Nc1ccccc1

MAR-TRE-1c920f6f-42
0.175

View
CC(=O)C(=O)c1cpc(C#N)[nH]1

ABI-SAT-897caeb8-2
0.174

View
N#Cc1ncc(-c2cccs2)cn1

MAK-UNK-ed378e62-26
0.174

View
N#Cc1ncc(-c2ccsc2)cn1

MAK-UNK-ed378e62-27
0.174

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

MAK-UNK-9955b1f3-9
0.173

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

MAK-UNK-72659d64-6
0.173

View
N#Cc1nccc(Nc2ccncn2)n1

MAK-UNK-ed378e62-14
0.173

View
N#Cc1nccc(-c2nc3ccccc3s2)n1

JOO-IND-b2fae8f6-1
0.172

View
N#Cc1ccc(NC(=O)Nc2cccnc2)s1

DAR-DIA-842b4336-5
0.172

View
N#Cc1nnc(C2=CC=CS(=N)(CC(=O)Cl)=C2)[nH]1

ABI-SAT-0ecd63e8-1
0.172

View
Cc1c(Cl)cccc1NC(=O)CSc1ncccc1C#N

MAR-TRE-0fda4e82-89
0.171

View
N#Cc1cnc(N)c(Cc2ccc3c(c2)C(=O)NC3)c1

MAK-UNK-516d8086-2
0.171

View
N#CC1=C(C=S)N=NC1=O

ABI-SAT-897caeb8-1
0.171

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

AAR-RCN-67438d21-1
0.170

View
N#Cc1ccc2c(n1)S(=O)(=O)N2

ABI-SAT-aa268ad7-5
0.170

View
N#Cc1nccc(Cc2ccncn2)n1

MAK-UNK-ed378e62-12
0.170

View
N#Cc1nccc(Oc2ccncn2)n1

MAK-UNK-ed378e62-13
0.170

View
N#Cc1nccc(Sc2ccncn2)n1

MAK-UNK-ed378e62-16
0.170

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

MAR-TRE-1c920f6f-47
0.169

View
CNc1ncc(C#N)cc1Cc1ccc2c(c1)C(=O)NC2

MAK-UNK-516d8086-1
0.169

View
N#Cc1ccc(OCCSc2ncccn2)cc1

MAR-TRE-0fda4e82-62
0.167

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

MAK-UNK-72659d64-5
0.167

View
N#Cc1ccccc1COC(=O)c1ccccn1

MAR-TRE-14ce9fd6-87
0.167

View
Cc1nc2ccc(NC(=O)CSc3ncccc3C#N)cc2[nH]1

MAR-TRE-6c5ef77a-55
0.167

View
N#Cc1cccnc1SCC(=O)Nc1nccs1

MAR-TRE-a3327163-15
0.167

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

NAU-LAT-445f63e5-4
0.167

View

Discussion:

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