Molecule Details

ABI-SAT-aa268ad7-6 View Submission
N#Cc1ccc2c(n1)C(C(F)(F)F)N2
Molecular Properties
SMILES:
N#Cc1ccc2c(n1)C(C(F)(F)F)N2
MW: 199.04
Fraction sp3: 0.25
HBA: 3
HBD: 1
Rotatable Bonds: 0
TPSA: 48.71
cLogP: 1.98
Covalent Warhead: ✗
Covalent Fragment: ✗

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

ABI-SAT-aa268ad7-5
0.333

View
CC1CNCCN1c1ccc(C#N)nc1

JOH-UNI-522b0723-3
0.221

View
N#Cc1ccc(N2CCCOCC2)c(C(F)(F)F)n1

JOH-UNI-9dc98897-10
0.219

View
CC1C(C)N(c2ccc(C#N)nc2)CCN1C

JOH-UNI-522b0723-6
0.203

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

JOH-UNI-522b0723-5
0.200

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

MAK-UNK-7732b35b-3
0.196

View
CS(=O)(=O)c1ccc(C(F)(F)F)c(C#N)n1

ABI-SAT-ddc50085-4
0.190

View
N#CC1CC(C(F)(F)F)C1O

ABI-SAT-2adc218e-10
0.189

View
N#Cc1nccc(Cl)n1

AAR-RCN-37d0aa00-1
0.189

View
CC1CN(C)CCN1c1ccc(C#N)nc1

JOH-UNI-522b0723-4
0.188

View
CC1COCCN1c1ccc(C#N)nc1

JOH-UNI-522b0723-1
0.188

View
N#CC1=NNC1O

ABI-SAT-95eab675-2
0.188

View
N#Cc1ccc(N2CCCOCC2)c(C(F)F)n1

JOH-UNI-9dc98897-5
0.187

View
N#Cc1cncc(-c2ccc3c(c2)C(=O)C(=O)N3)c1

NAU-LAT-b0463c38-7
0.187

View
CC1OCCN(c2ccc(C#N)nc2)C1C

JOH-UNI-522b0723-2
0.186

View
N#Cc1c[nH]c2ccc(C(F)(F)F)cc12

ABI-SAT-aa268ad7-1
0.185

View
N#Cc1cc(C2CCCCC2)ccn1

ABI-SAT-aa268ad7-7
0.185

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

MAK-UNK-7732b35b-7
0.182

View
N#Cc1ccc(N2CCCOCC2)c(Cl)n1

JOH-UNI-9dc98897-9
0.178

View
N#Cc1cnn(-c2cccc(C(=O)N3C[C@@H](F)C[C@@H]3C(F)(F)F)c2)c1N

UNK-CYC-68f84b31-11
0.178

View
CN(CO)c1ccc([C@@H]2Nc3nc(C(F)(F)F)nn3C(N)=C2C#N)c(CN)c1

DAV-UNK-daa7da46-2
0.177

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Cc1cc(C)nc(C#N)n1

AAR-RCN-8752a6eb-1
0.176

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N#Cc1ccc2c(NC(=O)[C@@H]3CCNc4cc(Cl)c(Cl)cc43)cncc2c1

ALF-EVA-82cf4849-7
0.175

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CC(C(N)=O)c1ccc(C#N)nc1

MAK-UNK-9955b1f3-10
0.175

View
N#Cc1ccc(C(NC(=O)CN)C(N)=O)cn1

MAK-UNK-9955b1f3-11
0.174

View
N#Cc1nccc(Oc2ccsc2)n1

MAK-UNK-ed378e62-23
0.174

View
CN(C)c1ccc([C@@H]2Nc3nc(C(F)(F)F)nn3C(N)=C2C#N)c(CN)c1

DAV-UNK-daa7da46-1
0.174

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N#Cc1coc(NC(=O)Nc2cccnc2)n1

DAR-DIA-842b4336-6
0.173

View
N#Cc1cc([C@@H]2CCNC2=O)cc(Cc2ccccc2)n1

RAJ-NOV-842d5654-2
0.173

View
Cc1nc(CS(=O)(=O)CC(=O)c2cncc(C#N)c2C)[nH]c1C(F)(F)F

ABI-SAT-a53b70f8-5
0.172

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N#Cc1cc(O)nc2[nH]ccc12

MAR-TRE-3159af1a-83
0.172

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

MAK-UNK-9955b1f3-17
0.172

View
N#Cc1cc([C@@H]2CCNC2=O)cc(Oc2ccccc2)n1

RAJ-NOV-842d5654-3
0.171

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COc1ccnc(C#N)n1

MAK-UNK-ed378e62-5
0.169

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CSc1ccnc(C#N)n1

MAK-UNK-ed378e62-7
0.169

View
O=P(O)(O)C(F)(F)c1ccc2ccc(C(F)(F)P(=O)(O)O)cc2c1

MAR-UCB-195bc32d-40
0.169

View
Cc1cc(NC(=O)c2cc3n(n2)C(C(F)(F)F)CC(c2ccco2)N3)no1

DAV-UNK-07f953a2-6
0.167

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

MAK-UNK-9955b1f3-9
0.164

View
N#Cc1ncc(Oc2ccsc2)[nH]1

MAK-UNK-7732b35b-21
0.164

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

MAK-UNK-9955b1f3-5
0.164

View
N#CCSc1nc2ccccc2s1

MAR-TRE-1c920f6f-99
0.164

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

MAK-UNK-7732b35b-13
0.164

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

ABI-SAT-897caeb8-2
0.164

View
Cc1ccnc(C#N)n1

MAK-UNK-ed378e62-1
0.164

View
N#Cc1nccc(O)n1

MAK-UNK-ed378e62-3
0.164

View
N#CC1=NCC1F

ABI-SAT-95eab675-3
0.163

View
CCn1cc(CCNC(C)=O)c2cc(C#N)ccc21

PET-SGC-708ec5d8-1
0.163

View
CC(=O)/C(C#N)=C(\O)Nc1ccc(C(F)(F)F)cc1

LON-WEI-1908424e-12
0.162

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N#Cc1ncc(Oc2cccs2)[nH]1

MAK-UNK-7732b35b-20
0.162

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C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1

JOH-UNI-c7afdb96-16
0.162

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COc1cc(OC)[n+](C)c(C#N)n1

AAR-RCN-390aeb1f-1
0.161

View
N#CC1CCCC(C(F)(F)F)C(O)CC1

ABI-SAT-128a7dc3-9
0.161

View
Cc1c(OCC(F)(F)F)cc[n+](-c2nc3ccccc3[nH]2)c1CS

MAR-TRE-143fb005-17
0.161

View
CNc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-9
0.161

View
COc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-5
0.161

View
N#CC1C=NN=S1C(F)(F)F

ABI-SAT-2adc218e-1
0.161

View
CC1C(C#N)C1C(F)(F)F

ABI-SAT-3cb25904-4
0.160

View
N#CC1C2C1C2C(F)(F)F

ABI-SAT-2adc218e-4
0.160

View
N#Cc1ccc(C(N)C(=O)N=C(N)N)cn1

MAK-UNK-9955b1f3-6
0.159

View
N#Cc1c[nH]nc1Cc1cccnc1

STE-UNK-dfade101-1
0.157

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

MAK-UNK-9955b1f3-8
0.157

View
N#Cc1ncc[nH]1

AAR-POS-f650c5f2-2
0.157

View
N#CC1CC1C(O)(F)F

ABI-SAT-128a7dc3-8
0.157

View
N#CC(C(F)(F)F)S(=O)(=O)C1CN=CN1

ABI-SAT-e641dd33-4
0.156

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

MAK-UNK-7732b35b-14
0.156

View
O=C(c1cc[nH]n1)N1CC(NCc2noc(C3CC3)n2)C(C(F)(F)F)C1

KUS-THE-322b9b63-10
0.156

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N#Cc1nc1=O

MAK-UNK-4b073b5c-6
0.156

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COc1ccc2nc(-[n+]3ccc(OCC(F)(F)F)c(C)c3CS)[nH]c2c1

MAR-TRE-143fb005-10
0.156

View
N#Cc1ncc(-c2cncnc2)cn1

MAK-UNK-ed378e62-38
0.155

View
COCCNc1oc(COc2ccc(F)cc2)nc1C#N

MAR-TRE-6c5ef77a-36
0.155

View
N#Cc1cc(C(F)(F)F)c(N2CCCOCC2)cn1

JOH-UNI-9dc98897-7
0.154

View
N#Cc1ncc(F)cn1

AAR-RCN-ec065b93-1
0.154

View
Cn1nc(-c2ccc(C(F)(F)F)cc2)nc2c(=O)n(C)c(=O)nc1-2

MAT-POS-1e0c1c67-1
0.154

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N#Cc1ncc(F)s1

ABI-SAT-aa268ad7-10
0.154

View
N#Cc1c(Cl)c(Cl)cc2c1NCC[C@H]2C(=O)Nc1cncc2ccccc12

VLA-UNK-8e76d113-2
0.153

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N#Cc1nc2ccccc2n1CC(=O)NCc1ccc2c(c1)CCC(=O)N2

MAR-TRE-fd17a9b8-51
0.153

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CS(=O)(=O)c1cnc(CC(F)(F)CCc2cncc(C#N)c2)[nH]1

ABI-SAT-a53b70f8-4
0.153

View
N#Cc1ccc(N2CCCOCC2)cn1

AAR-POS-d2a4d1df-19
0.153

View
CNc1ccnc(C#N)n1

MAK-UNK-ed378e62-9
0.153

View
N#CC1CC(F)CN1C(=O)c1cccc(-n2nccc2C(F)(F)F)c1

UNK-CYC-68f84b31-19
0.152

View
N#CC1=NCC1

ABI-SAT-95eab675-4
0.152

View
N#Cc1cnc(SCCCOc2ccc(Cl)cc2)nc1N

MAR-TRE-a3327163-33
0.152

View
N#Cc1cccnc1

MAK-UNK-ca11b4f7-4
0.151

View
Cc1cnc(C#N)[nH]1

MAK-UNK-7732b35b-1
0.151

View
Cc1cc(CN(C(=O)Cc2cccc(C#N)c2)C(=O)NC2CC2)no1

TRY-UNI-9f475305-6
0.151

View
N#Cc1cncc(C(=O)N2CCCC(c3ncc(C(F)(F)F)[nH]3)C2)c1

ABI-SAT-a53b70f8-1
0.151

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CC(CF)C(=O)NC1C2CCCCN(C(=O)c3ccc(C#N)[nH]3)C21

UNK-CYC-68f84b31-69
0.151

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CC(C)c1nc(CC#N)n[nH]1

MAR-TRE-6c5ef77a-52
0.150

View
COc1ccc(OCCC#N)cc1

MAR-TRE-6c5ef77a-65
0.150

View
N#Cc1c[nH]c2ccc(CF)cc12

ABI-SAT-aa268ad7-2
0.149

View
N#Cc1cs[nH]1

ABI-SAT-f7794817-1
0.149

View
N#Cc1ncnc(-c2nc3ccccc3s2)n1

JOO-IND-b2fae8f6-2
0.149

View
N#Cc1c(F)c(Cl)cc2c1NCC[C@H]2C(=O)Nc1cncc2ccccc12

VLA-UNK-8e76d113-1
0.149

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

MAR-TRE-14ce9fd6-38
0.148

View
N#Cc1ccc(C2C(CC(=N)N)OC(n3cnc4cncnc43)C2O)cn1

MAK-UNK-9955b1f3-7
0.147

View
N#CN1CCN(C(F)(F)c2ccc(Br)s2)CC1

JOH-UNI-27ac80fd-36
0.147

View
CCc1nc(C)c(C#N)c2cc(OC)c(OC)cc12

MAR-TRE-a3327163-39
0.147

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N#Cc1ccc2[nH]c(S(N)(=O)=O)cc2c1

JOH-MSK-1fa17de7-1
0.147

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Cc1cccc(NC(=O)C(C#N)C(=O)C2CC2)c1

JOH-UNI-c7afdb96-8
0.147

View
N#Cc1ccc(C(Cc2ccccc2)C(N)=O)cn1

MAK-UNK-9955b1f3-12
0.147

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Discussion:

Contributor: Abintha, SATEC - Thu, 28 May 2020 15:07:08 +0000