Molecule Details

YOI-UNK-4c10088f-3 View Submission
N#Cc1cn(C2C=C(F)C=N2)s1
Molecular Properties
SMILES:
N#Cc1cn(C2C=C(F)C=N2)s1
MW: 181.01
Fraction sp3: 0.14
HBA: 4
HBD: 0
Rotatable Bonds: 1
TPSA: 41.08
cLogP: 1.86
Covalent Warhead: ✗
Covalent Fragment: ✗

N#Cc1cn(C2N=CC(F)=C2F)s1

YOI-UNK-50175d1a-1
0.449

View
Cn1cc(C#N)s1

ABI-SAT-95eab675-1
0.310

View
N#Cc1ncc(F)s1

ABI-SAT-aa268ad7-10
0.208

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N#CC1=NCC1F

ABI-SAT-95eab675-3
0.196

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CC(=O)Nn1cnc(=O)c(C#N)c1

MAR-TRE-3724962b-26
0.194

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N#Cc1ncc(F)cn1

AAR-RCN-ec065b93-1
0.184

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N#CC1C=NC1

MAK-UNK-9b4e5ff2-7
0.182

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N#CC1=NN=C(C(=O)C(=O)F)C1O

ABI-SAT-897caeb8-6
0.172

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CSc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-7
0.167

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CC(=O)CSc1nsc(SCC(C)=O)c1C#N

MAR-TRE-a3327163-12
0.167

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

ABI-SAT-2adc218e-1
0.167

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N#CCSc1nc(S(=O)(=O)c2ccccc2)c(Cl)s1

MAR-TRE-1c920f6f-2
0.164

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N#Cc1nncs1

MAK-UNK-987948f6-14
0.163

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Cc1nnc(C#N)s1

ABI-SAT-aa268ad7-11
0.163

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CNCc1cc(-c2ccccc2F)n(C(C)NC)c1

MAK-UNK-0955449e-7
0.162

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N#Cc1ncc(-c2cncnc2)cn1

MAK-UNK-ed378e62-38
0.161

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N#CC1C=CC=CS1

SAD-SAT-edc8a235-4
0.160

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N#Cc1cc(S(=O)(=O)NC(=O)c2cncnc2)ccc1F

MAR-TRE-8190bb11-1
0.160

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N#Cc1ncc(O)cn1

MAK-UNK-ed378e62-4
0.160

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CSc1nc(N)nc(SCC(=O)c2ccc3c(c2)OCO3)c1C#N

MAR-TRE-a3327163-38
0.159

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N#Cc1c[nH]c2c(O)cc(F)cc12

ABI-SAT-30e287c1-3
0.159

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

ABI-SAT-ddc50085-4
0.159

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

JOH-UNI-522b0723-6
0.157

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Cc1cnc(C#N)[nH]1

MAK-UNK-7732b35b-1
0.157

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N#Cc1nccc(-c2ccsc2)n1

MAK-UNK-ed378e62-18
0.156

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CCNc1ncc(C#N)cc1CN1CCN(C(C)=O)CC1

JAN-GHE-fd8d85a5-1
0.156

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N#Cc1c(F)cccc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-8190bb11-15
0.156

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O=C(NS(=O)(=O)c1cc(Cl)c(F)c(C(=O)O)c1)c1cncnc1

MAR-TRE-a9136c7b-15
0.156

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N#Cc1cs[nH]1

ABI-SAT-f7794817-1
0.156

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CNCc1cn(S(=O)(=O)c2cccnc2)c(-c2ccccc2F)c1CNc1ccc(C#N)cn1

MAK-UNK-148caf23-11
0.155

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Cn1nnnc1SCC#N

MAR-TRE-6c5ef77a-90
0.155

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N#CCCn1cc(CO)c(-c2ccc(F)cc2)n1

MAR-TRE-a3327163-85
0.155

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N#Cc1ccccc1CC(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-9
0.155

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Cc1nc(-c2c(C#N)n(-c3cccnc3)c(=O)n2-c2cccc(F)c2)co1

STE-UNK-28609fce-1
0.154

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Cn1cc(S(=O)(=O)NC(=O)c2cncnc2)cc1CC(=O)O

MAR-TRE-be9ff7d2-45
0.154

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N#Cc1ncc(Sc2cncnc2)cn1

MAK-UNK-ed378e62-41
0.153

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CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(CNc3ccc(C#N)cn3)c2)c1

MAK-UNK-148caf23-18
0.152

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CSc1nsc(SCC(=O)Nc2ccc(C#N)cc2)n1

MAR-TRE-a3327163-32
0.152

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COCc1cc(C)nc(SC)c1C#N

MAR-TRE-6c5ef77a-60
0.152

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N#CCSc1nc2ccccc2s1

MAR-TRE-1c920f6f-99
0.152

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N#CC(C1C=CC(F)=C1)C1CCN(C(CO)c2cccc(F)c2)CC1

JON-UIO-066ce08b-12
0.151

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CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cncc(CNc3ccc(C#N)cn3)c2)c1

MAK-UNK-148caf23-16
0.151

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CNCc1cc(-c2c(F)cccc2CNc2ccc(C#N)cn2)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-148caf23-23
0.151

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CSc1cnc(C#N)nc1

MAK-UNK-ed378e62-8
0.151

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CCNc1nscc1CN1CCC(O)CC1

PET-SGC-39d74636-1
0.151

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N#Cc1cn(CCNC(=O)c2cncnc2)c(=O)[nH]c1=O

MAR-TRE-c317dd82-70
0.150

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CNCc1cc(-c2ccccc2F)n(C(C)c2ccccc2)c1

MAK-UNK-0955449e-14
0.150

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

MAK-UNK-7732b35b-13
0.150

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CC(=O)N1CCN(Cc2cc(C#N)ccc2NC2CC2)CC1

JAN-GHE-fd8d85a5-8
0.150

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Cc1[nH]sc1C#N

ABI-SAT-27442b71-1
0.149

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N#Cc1ncccn1

AAR-POS-f650c5f2-3
0.149

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N#Cc1cncc(S(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-a9136c7b-39
0.149

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N#Cc1cnc(N)c(CN2CCC(O)CC2)c1

MAR-UNI-9d4da90d-6
0.149

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Cn1cnnc1SCc1ccc(C#N)cc1Cl

MAR-TRE-1c920f6f-22
0.149

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N#Cc1ccccc1C(=O)C(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-6
0.149

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

JOH-UNI-9dc98897-3
0.149

View
N#Cc1ccc(CN2C(=O)C(=O)c3cccc(Br)c32)c(F)c1

LOR-NOR-30067bb9-10
0.148

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

AAR-RCN-67438d21-1
0.148

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CN(c1cncnc1)c1cnc(C#N)nc1

MAK-UNK-ed378e62-43
0.148

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CC(=O)N1CCN(C(=O)Cc2ccccn2)CC1

JON-UIO-066ce08b-3
0.147

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N#Cc1ccccc1OCCCn1cncn1

MAR-TRE-0fda4e82-71
0.147

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

DAR-DIA-842b4336-14
0.147

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COCCCNc1oc(-c2ccccc2F)nc1C#N

MAR-TRE-a3327163-74
0.146

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CCc1nnc(NC(=O)CSc2nc(C)cc(C)c2C#N)s1

MAR-TRE-a3327163-80
0.146

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CCNc1ncc(C#N)cc1CNS(=O)(=O)c1ccc(F)cc1

GAB-REV-df64cf17-9
0.146

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N#CC1=NNC1O

ABI-SAT-95eab675-2
0.146

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

MAK-UNK-7732b35b-11
0.145

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N#CCC1C=CC=C1n1os1

YOI-UNK-9f5fb3d8-1
0.145

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N#CCC1C=CC=C1n1os1

YOI-UNK-f445e09d-1
0.145

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

MAK-UNK-9955b1f3-8
0.145

View
Cc1cccc(CN2CCC(C#N)CC2)c1

JOO-PER-74f994a9-1
0.145

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N#Cc1cccnc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-a9136c7b-43
0.145

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N#Cc1ccccc1OCCCCn1cncn1

MAR-TRE-a3327163-69
0.145

View
N#Cc1c(F)cccc1C(F)C(=O)N1CCN(C(N)=O)CC1

JON-UIO-066ce08b-8
0.145

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COCc1cc(C)nc(SCCOc2ccccc2)c1C#N

MAR-TRE-a3327163-72
0.145

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CN(C)CCCNc1oc(-c2ccccc2F)nc1C#N

MAR-TRE-a3327163-83
0.145

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N#Cc1cc(CC(=O)Nc2cncc3ccccc23)cc(Cl)c1F

VLA-UNK-b9c208fe-1
0.144

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N#Cc1ccnc(C(=O)N2CCCCC2CNS(N)(=O)=O)c1F

UNK-CYC-68f84b31-1
0.144

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N#CC1CN(C(=O)C(=O)Nc2cccc(-n3nccc3C(F)(F)F)c2)CCO1

UNK-CYC-68f84b31-13
0.144

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N#Cc1nnc(N2CC(F)=CCC23CC2(CCN(c4cnccn4)C2)CO3)s1

MAK-UNK-987948f6-13
0.144

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CCC(=O)Nc1nnc(SCC#N)s1

MAR-TRE-6c5ef77a-11
0.143

View
CC1COCCN1c1ccc(C#N)nc1

JOH-UNI-522b0723-1
0.143

View
Cc1ccc(-c2nn(CCC#N)cc2CO)cc1

MAR-TRE-1c920f6f-79
0.143

View
COC(=O)c1c(N)c(C#N)cn1C

MAR-TRE-6c5ef77a-73
0.143

View
N#CCCn1cc(CO)c(-c2ccccc2)n1

MAR-TRE-0fda4e82-78
0.143

View
CCNc1ncc(C#N)cc1CN1CCC(O)CC1

PET-SGC-39d74636-2
0.143

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

JOH-UNI-522b0723-4
0.143

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

JOH-UNI-9dc98897-7
0.143

View
CCNc1ncc(C#N)cc1CN1CCC(O)CC1

JAN-UNI-2e92c4b1-3
0.143

View
N#CC1C(F)C1CO

ABI-SAT-f7794817-4
0.143

View
C=CC(=O)N1CCN(CC2=CNC3C=CC(C#N)=CC23)CC1

JAN-GHE-bf40f168-9
0.143

View
CS(=O)(=O)c1cc(S(=O)(=O)NC(=O)c2cncnc2)ccc1F

MAR-TRE-66ac689e-13
0.143

View
N#Cc1cccc(NC(=O)[C@@H]2CN(C(=O)CCl)CCN2S(=O)(=O)c2ccsc2)c1

DAN-MCD-02570321-1
0.143

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cnccc2CNc2ccc(C#N)cn2)c1

MAK-UNK-148caf23-15
0.142

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2ccc(CNc3ccc(C#N)cn3)nc2)c1

MAK-UNK-148caf23-17
0.142

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COCc1cc(C)nc(SCC(=O)Nc2cccc(F)c2)c1C#N

MAR-TRE-6c5ef77a-17
0.141

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

ABI-SAT-a53b70f8-1
0.141

View
N#Cc1ccc(Nc2ccc(NC(=O)Nc3ccccc3)cn2)nc1

MAK-UNK-30aad1f1-17
0.141

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

JOH-UNI-522b0723-2
0.141

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CC1CNCCN1c1ccc(C#N)nc1

JOH-UNI-522b0723-3
0.141

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Discussion:

Contributor: Yoishik Rakshit - Fri, 29 May 2020 04:32:47 +0000