Molecule Details

ASH-UNK-e28bb067-2 View Submission
N#CC(F)C(N)=O
Molecular Properties
SMILES:
N#CC(F)C(N)=O
MW: 102.02
Fraction sp3: 0.33
HBA: 2
HBD: 1
Rotatable Bonds: 1
TPSA: 66.88
cLogP: -0.67
Covalent Warhead: ✗
Covalent Fragment: ✔️

O=C(CCl)N1CCN(S(=O)(=O)c2cccs2)CC1

LON-WEI-8f408cad-3

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N#CCC(N)=O

MAK-UNK-4b073b5c-24
0.333

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CC(F)C#N

ABI-SAT-128a7dc3-3
0.333

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N#CC(C(F)(F)F)S(N)(=O)=O

ABI-SAT-e641dd33-2
0.276

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CC(C#N)S(C)(=O)=O

ABI-SAT-e641dd33-1
0.269

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N#CC1C(O)C1C(N)=O

ABI-SAT-2adc218e-9
0.267

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N#CC(F)C1CC1

ABI-SAT-128a7dc3-4
0.259

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CC1C(C#N)C1C(N)=O

ABI-SAT-2adc218e-5
0.258

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CS(=O)(=O)C(C#N)C(F)(F)F

ABI-SAT-e641dd33-3
0.241

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

MAK-UNK-9955b1f3-10
0.233

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N#CC(CC(=O)C1N=CC(Cl)N1)C(N)=O

ABI-SAT-897caeb8-5
0.229

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CC(C(C#N)C(N)=O)C(C#N)C(=O)Nc1cncnc1

MAR-TRE-85681e92-52
0.216

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

JON-UIO-066ce08b-8
0.214

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

MAK-UNK-9955b1f3-11
0.200

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CCOC(=O)c1c(C)oc(N)c1C#N

MAR-TRE-6c5ef77a-69
0.196

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CCOC(=O)C(C#N)C(=O)c1ccc(N)cc1

MAR-TRE-0fda4e82-80
0.196

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N#C[C@@H](N)C1CCOCC1

MAK-UNK-be3f299e-3
0.194

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NC(=O)c1nc(F)c(C=O)nc1O

JAS-UND-c13ee042-4
0.190

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N#CC(C(F)(F)F)S(=O)(=O)C1CC1

ABI-SAT-e641dd33-5
0.189

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N#CC(N)C1CCOC1

MAK-UNK-be3f299e-10
0.189

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CC(N)CC#N

ABI-SAT-3cb25904-1
0.185

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NCC(N)C(=O)O

HUN-WAB-acb6a578-1
0.185

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N#CCC(O)(F)F

ABI-SAT-128a7dc3-2
0.185

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N#CCS(N)(=O)=O

SAD-SAT-edc8a235-9
0.185

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CCOC(=O)C(C#N)N(O)c1cncnc1

MAR-TRE-85681e92-35
0.184

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

MAK-UNK-9955b1f3-12
0.182

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N#CCF

ABI-SAT-2adc218e-7
0.182

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

MAK-UNK-9955b1f3-6
0.180

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N#CCC(=O)c1ccc(N)cc1

MAR-TRE-1c920f6f-89
0.179

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N#Cc1c[nH]c2cc(C(N)=O)c(F)cc12

ABI-SAT-aa268ad7-4
0.176

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NC(=O)c1nc(F)c[nH]c1=O

DOM-UNK-a98196c8-1
0.175

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Cc1ccc(C#N)c(SCC(N)=O)n1

MAR-TRE-a3327163-37
0.170

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CCC(CC)C(=O)C(C#N)C(=O)Nc1ccc(F)cc1

JOH-UNI-c7afdb96-14
0.170

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CC(C#N)C(C(=O)N1CCN(C(=O)CCl)CC1)S(N)(=O)=O

SAD-SAT-89668ff1-8
0.170

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CC(=O)N1CCC(C(F)C(C#N)c2cccc(F)c2S(N)(=O)=O)CC1

JON-UIO-066ce08b-6
0.167

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NC(=O)C(CO)n1ccn(C(CO)C(N)=O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-14
0.167

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

ABI-SAT-897caeb8-6
0.167

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N#Cc1ccc(C(NS(=O)(=O)c2ccc(O)cc2)C(N)=O)cn1

MAK-UNK-9955b1f3-13
0.164

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N#CC(NC(=O)c1cncnc1)c1cc(Cl)cc(Cl)c1

MAR-TRE-e82e6c98-43
0.164

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N#CC(NC(=O)c1cncnc1)c1ccc(Cl)cc1

MAR-TRE-4f781e27-70
0.164

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N#CC(NC(=O)c1cncnc1)c1ccc(Br)cc1

MAR-TRE-92684b97-63
0.164

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CCOC(=O)CC(Nc1cncnc1)C(C#N)C#N

MAR-TRE-85681e92-37
0.164

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Cc1nc(SCC(N)=O)c(C#N)c(C)c1C

MAR-TRE-0fda4e82-22
0.163

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N#CCC(=O)NC1CC1

SAD-SAT-edc8a235-5
0.162

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N#CCC1C(O)C1F

ABI-SAT-2adc218e-8
0.161

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CC(C)Cc1ccc(C#N)c(SCC(N)=O)n1

MAR-TRE-14ce9fd6-4
0.161

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NC(=O)C(CO)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-73
0.160

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CC(C)(C)C(=O)C(C#N)C(=O)Nc1ccc(Cl)cc1

JOH-UNI-c7afdb96-1
0.160

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CC(C)(C)c1nc(O)c(C(N)=O)nc1F

JAS-UND-c13ee042-3
0.159

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CC(=O)CC(=O)c1nnc(C#N)s1

ABI-SAT-897caeb8-4
0.159

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Cc1cc(C)c(C#N)c(SCC(N)=O)n1

MAR-TRE-0fda4e82-30
0.157

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N#CC1C2C1C2C(F)(F)F

ABI-SAT-2adc218e-4
0.156

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N#CC1C(F)C1CN

ABI-SAT-128a7dc3-5
0.156

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N#CC1C(F)C1CO

ABI-SAT-f7794817-4
0.156

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

ABI-SAT-3cb25904-4
0.156

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CC(=O)Nc1ccc(NCCC#N)cc1

MAR-TRE-6c5ef77a-62
0.156

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CC(Cl)C(=O)NC1(C#N)CCCCC1

MAK-UNK-f983951f-8
0.156

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CCc1ccc(C(C#N)NC(=O)c2cncnc2)cc1

MAR-TRE-9d18ae8c-87
0.155

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CC1CN(CC(=O)C(C#N)c2ccccc2)CC(C)O1

MAR-TRE-0fda4e82-57
0.155

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N#Cc1cc2c(nc1SCC(N)=O)CCC2

MAR-TRE-1c920f6f-38
0.155

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N#CC1CC1O

MAK-UNK-9b4e5ff2-4
0.154

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N#CC1CN(C(=O)CCl)C1

MAK-UNK-95198336-9
0.154

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N#CCC(F)(F)F

ABI-SAT-3cb25904-3
0.154

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COc1cc(C(C#N)NC(=O)c2cncnc2)cc(OC)c1OC

MAR-TRE-be9ff7d2-3
0.153

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N#Cc1cc2c(nc1SCC(N)=O)CCCC2

MAR-TRE-14ce9fd6-20
0.153

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CC(C)CC(C(N)=O)n1ccn(C(CC(C)C)C(N)=O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-74
0.152

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CC(=O)N1CCC(C(=O)NCC#N)CC1

MAR-TRE-6c5ef77a-34
0.152

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

MAR-TRE-6c5ef77a-73
0.152

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

ABI-SAT-e641dd33-4
0.152

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N#CC1CC1C(O)(F)F

ABI-SAT-128a7dc3-8
0.152

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CC(C)(C)CC(=O)C(C#N)C(=O)Nc1ccccc1

JOH-UNI-c7afdb96-12
0.151

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Cc1ccc(NC(=O)C(C#N)C(=O)CC(C)C)cc1

JOH-UNI-c7afdb96-11
0.151

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CCN(CC(C)C#N)C(=O)c1cccc(-n2nccc2C(F)(F)F)c1

UNK-CYC-68f84b31-31
0.151

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N#CC1(NC(=O)CCl)CCC1

MAK-UNK-f983951f-17
0.150

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CC(Sc1nc2c(cc1C#N)CCCCC2)C(=O)O

MAR-TRE-14ce9fd6-5
0.150

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N#CCl

MAK-UNK-4b073b5c-9
0.150

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Cc1cnc2cc(C(=O)N[C@@H](C)C(N)=O)ccn12

RAF-POL-b61b4b25-6
0.150

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CC#N

MAK-UNK-4b073b5c-7
0.150

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N[C@H](Cc1ccc(O)c(F)c1F)C(=O)O

MAR-TRE-e86a56b5-70
0.149

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O

MAR-TRE-e86a56b5-58
0.149

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CCOC(=O)c1sc(C)c(C#N)c1N

MAR-TRE-0fda4e82-66
0.149

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CCOC(=O)c1c(N)c(C#N)cn1C

MAR-TRE-6c5ef77a-76
0.149

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N#Cc1nc1=O

MAK-UNK-4b073b5c-6
0.148

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N#CC1CC1F

ABI-SAT-3cb25904-6
0.148

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N#C[C@H](c1ccccc1)N1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-92
0.148

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N#CC(C(=O)Nc1ccccc1)C(=O)c1cccs1

JOH-UNI-c7afdb96-3
0.148

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N#Cc1ccc(CC(C#N)C(=O)Nc2cccnc2)cc1

MAR-TRE-2fd8122f-69
0.148

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N#Cc1cc2c(nc1SCC(N)=O)CCCCC2

MAR-TRE-14ce9fd6-22
0.148

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

MAK-UNK-6ca90168-18
0.146

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NC(=O)c1nc(Cl)cnc1O

JAS-UND-c13ee042-1
0.146

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NC(=O)c1nc(Br)cnc1O

JAS-UND-c13ee042-2
0.146

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N#CC1CN(C(=O)CCl)O1

MAK-UNK-95198336-10
0.146

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NC(=O)CN1C[C@H](O)CC1=O

MAR-TRE-fffca54f-94
0.146

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

MAK-UNK-6ca90168-17
0.146

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N#CC1CCN(C(=O)CCl)CC1

MAK-UNK-6c8f5f75-1
0.146

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CCN1CCN(CC(=O)C(C#N)c2ccccc2)CC1

MAR-TRE-0fda4e82-25
0.145

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CC(=O)c1cc(C#N)c(SCC(N)=O)nc1C

MAR-TRE-6c5ef77a-31
0.145

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CN(C(=O)CCl)c1cncnc1C(C#N)C1C(F)C1F

YOI-UNK-144e4c15-3
0.145

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CCOC(=O)C(C#N)C(=O)c1ccc(NC(=O)c2ccc(Br)cc2)cc1

MAR-TRE-1c920f6f-98
0.145

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CC(=O)NC(CC(N)=O)C(=O)NCC#CBr

AAR-POS-d2a4d1df-43
0.143

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N#CC(c1ncncc1NC(=O)CCl)C1CC1F

YOI-UNK-144e4c15-2
0.143

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Discussion:

Contributor: Ashvethaa Rameshkumar - Fri, 22 May 2020 21:19:08 +0000