Molecule Details

ABI-SAT-128a7dc3-2 View Submission
N#CCC(O)(F)F
Molecular Properties
SMILES:
N#CCC(O)(F)F
MW: 107.02
Fraction sp3: 0.67
HBA: 2
HBD: 1
Rotatable Bonds: 1
TPSA: 44.02
cLogP: 0.49
Covalent Warhead: ✗
Covalent Fragment: ✗

N#CCC(F)(F)F

ABI-SAT-3cb25904-3
0.556

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N#CCF

ABI-SAT-2adc218e-7
0.333

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N#CC1CC1C(O)(F)F

ABI-SAT-128a7dc3-8
0.286

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N#CCC1C(O)C1F

ABI-SAT-2adc218e-8
0.259

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N#CCC(N)=O

MAK-UNK-4b073b5c-24
0.250

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

ABI-SAT-3cb25904-4
0.250

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N#CC1C2C1C2C(F)(F)F

ABI-SAT-2adc218e-4
0.250

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CS(=O)(=O)CCC#N

MAK-UNK-95198336-14
0.222

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

ABI-SAT-e641dd33-3
0.214

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

ABI-SAT-2adc218e-10
0.212

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

ABI-SAT-e641dd33-2
0.207

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N#CC1C(F)C1CO

ABI-SAT-f7794817-4
0.207

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N#CCC(=O)NC1CC1

SAD-SAT-edc8a235-5
0.206

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CS(=O)(=O)CC#N

MAK-UNK-95198336-15
0.200

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CC(N)CC#N

ABI-SAT-3cb25904-1
0.200

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

SAD-SAT-edc8a235-9
0.200

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CC(C)(C)c1cc(CCCC#N)cc(C(C)(C)C)c1O

MAR-TRE-14ce9fd6-74
0.186

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

ASH-UNK-e28bb067-2
0.185

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CC(F)C#N

ABI-SAT-128a7dc3-3
0.182

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N#CC1=C(CO)S1

ABI-SAT-f7794817-2
0.179

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N#CCC1(O)CCOCC1

MAK-UNK-be3f299e-9
0.171

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N#CCl

MAK-UNK-4b073b5c-9
0.167

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

ABI-SAT-2adc218e-1
0.167

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CC#N

MAK-UNK-4b073b5c-7
0.167

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

ABI-SAT-128a7dc3-9
0.167

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N#CC1CC1O

MAK-UNK-9b4e5ff2-4
0.167

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N#CC1C(F)C1CN

ABI-SAT-128a7dc3-5
0.167

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

ABI-SAT-e641dd33-5
0.167

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N#CCC1C=CC=C1

AHN-ATE-25a8153f-1
0.167

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

MAR-TRE-6c5ef77a-62
0.163

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N#CCCn1c(=O)n(CCC#N)c(=O)n(CCC#N)c1=O

MAR-TRE-6c5ef77a-6
0.161

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N#CC1CNC1

MAK-UNK-9b4e5ff2-8
0.160

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N#CC1CC1F

ABI-SAT-3cb25904-6
0.160

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

MAR-TRE-1c920f6f-89
0.158

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

ABI-SAT-ddc50085-4
0.156

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

MAK-UNK-6ca90168-18
0.154

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CC1C(O)C1C#N

ASH-UNK-e28bb067-1
0.154

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

MAR-TRE-d3c2bf0e-81
0.150

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N#CCC(=S)n1ccn(C(=S)CC#N)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-49
0.150

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CN(CCC#N)CC(=O)Nc1nccs1

MAR-TRE-6c5ef77a-61
0.148

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

LON-WEI-1908424e-12
0.143

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N#CC1CCN(C(=O)CCl)C1

SAD-SAT-edc8a235-7
0.143

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

JOH-UNI-c7afdb96-16
0.143

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N#CCSCC(=O)Nc1ccc(F)cc1

MAR-TRE-a3327163-54
0.143

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N#CC(F)C1CC1

ABI-SAT-128a7dc3-4
0.143

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O=C(O)CC(O)(CC(=O)O)C(=O)O

MAR-TRE-fffca54f-85
0.143

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C=CC(=O)N(CC)CC(=O)N1CCN(S(=O)(=O)C2C=CC=C2C(F)(F)F)CC1C#N

ABI-SAT-ddc50085-2
0.141

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CCC(=O)N1CCN(Cc2cc(C#N)ccc2C(C)(O)F)CC1

JON-UIO-066ce08b-10
0.141

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Cc1cc(C)c(C#N)c(SCc2ccc(C(=O)O)cc2)n1

MAR-TRE-14ce9fd6-50
0.140

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CCOC(=O)c1csc(CC#N)n1

MAR-TRE-6c5ef77a-87
0.140

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

ABI-SAT-897caeb8-4
0.140

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C=CC(=O)N(CC)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1C#N

ABI-SAT-ddc50085-1
0.139

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N#CCn1ccn(CC#N)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-72
0.139

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N#Cc1ncccn1

AAR-POS-f650c5f2-3
0.138

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N#CC(=O)N1CCN(Cc2ccsc2)CC1

MAK-UNK-10dfa458-20
0.137

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COc1ccc(C(=O)NCC#N)cc1

MAR-TRE-0fda4e82-74
0.136

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CCOc1ccc(C(=O)CC#N)cc1

MAR-TRE-0fda4e82-97
0.136

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N#CCC1CCS(=O)(=O)C1

MAR-TRE-14ce9fd6-99
0.135

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N#CC1CCCC(F)CC1

ABI-SAT-128a7dc3-10
0.135

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Cc1nc(C)c(CC#N)s1

MAR-TRE-6c5ef77a-97
0.135

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

JOH-UNI-c7afdb96-12
0.135

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

ABI-SAT-e641dd33-4
0.133

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N#CC1=NCC1F

ABI-SAT-95eab675-3
0.133

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

MAR-TRE-6c5ef77a-34
0.133

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N#CC1=NNC1O

ABI-SAT-95eab675-2
0.133

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CC(C)(C)C1=C(O)C(CC#N)=C(N2CCC(O)CC2)C1OC(C)(F)C(N)=O

JON-UIO-f971c856-3
0.132

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Cc1sc(NC(=O)CCCC(=O)O)c(C#N)c1C

MAR-TRE-14ce9fd6-56
0.132

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

MAK-UNK-95198336-9
0.132

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CCC(CC#N)NC(=O)C(=O)Nc1cccc(-n2nccc2C(F)(F)F)c1

UNK-CYC-68f84b31-43
0.132

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N#Cc1ncc(Cc2ccsc2)cn1

MAK-UNK-ed378e62-29
0.130

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CN1CCN(CCC(=O)c2cc(-c3ccc(C#N)cc3)cc(C(F)(F)F)c2)CC1

SKY-OHS-b36f3c04-1
0.130

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N#Cc1cccnc1SCC(=O)Nc1ccc(Br)cc1F

MAR-TRE-1c920f6f-49
0.130

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N#CC1CC1

MAK-UNK-95198336-1
0.130

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

ABI-SAT-30e287c1-3
0.130

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

MAR-TRE-a3327163-85
0.130

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

MAK-UNK-f983951f-17
0.128

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N#CCCNCCN1CCCC1=O

MAR-TRE-6c5ef77a-63
0.128

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N#Cc1ncc(Oc2cccs2)cn1

MAK-UNK-ed378e62-30
0.128

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N#Cc1ccc2c(n1)C(C(F)(F)F)N2

ABI-SAT-aa268ad7-6
0.128

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N#CCCn1nnc(-c2ccccc2F)n1

MAR-TRE-0fda4e82-45
0.127

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

MAK-UNK-6ca90168-17
0.125

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N#CCSCC(=O)Nc1ccccc1

MAR-TRE-14ce9fd6-61
0.125

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

MAK-UNK-95198336-10
0.125

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N#CCN(CC#N)C(=O)CSc1ccccc1

MAR-TRE-14ce9fd6-17
0.125

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Cc1nnc(SCC#N)s1

MAR-TRE-6c5ef77a-78
0.125

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COc1ccc(CCC(=O)NCC#N)cc1

MAR-TRE-1c920f6f-59
0.125

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Cc1nc(N(CCC#N)CCC#N)sc1C(C)(C)C

MAR-TRE-0fda4e82-28
0.125

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

MAR-TRE-0fda4e82-48
0.125

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

MAR-TRE-14ce9fd6-26
0.125

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N#CC12CC1C2

MAK-UNK-95198336-2
0.125

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CC1C(C)C1C#N

MAK-UNK-9b4e5ff2-2
0.125

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

ABI-SAT-aa268ad7-1
0.125

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

ABI-SAT-2adc218e-9
0.125

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

MAK-UNK-6c8f5f75-1
0.125

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CCOC(=O)C(CCC#N)NC(=O)c1cccc(-n2nccc2C(F)(F)F)c1

UNK-CYC-68f84b31-80
0.123

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COc1ccc(C(C)=O)cc1CSCCC#N

MAR-TRE-14ce9fd6-60
0.123

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CCc1nnc(NC(=O)CN(C)CCC#N)s1

MAR-TRE-6c5ef77a-19
0.123

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CN(CCC#N)CC(=O)Nc1ccc(S(N)(=O)=O)cc1

MAR-TRE-a3327163-68
0.123

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

JOH-UNI-27ac80fd-36
0.122

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

MAK-UNK-9955b1f3-5
0.122

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Discussion:

Contributor: Abintha, SATEC - Mon, 25 May 2020 19:58:12 +0000