Molecule Details

YOI-UNK-9f5fb3d8-1 View Submission
N#CCC1C=CC=C1n1os1
Molecular Properties
SMILES:
N#CCC1C=CC=C1n1os1
MW: 166.02
Fraction sp3: 0.29
HBA: 4
HBD: 0
Rotatable Bonds: 2
TPSA: 41.86
cLogP: 2.08
Covalent Warhead: ✗
Covalent Fragment: ✗

N#CCC1C=CC=C1n1os1

YOI-UNK-f445e09d-1
1.000

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N#CCC1C=CC=C1

AHN-ATE-25a8153f-1
0.250

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CC1=CC=C(n2os2)C1C(C)(C#N)C1CNCCN1

YOI-UNK-f445e09d-2
0.239

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CC1=CC=C(n2os2)C1C(C)(C#N)C1CNCCN1

YOI-UNK-9f5fb3d8-2
0.239

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CCc1cc2c(SCC#N)ncnc2s1

MAR-TRE-1c920f6f-54
0.209

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Cn1cc(C#N)s1

ABI-SAT-95eab675-1
0.200

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N#CCC1CN(C(=O)c2ccco2)CCN1C(=O)CCl

MAK-UNK-987948f6-8
0.179

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N#CCN1C(=O)c2ccccc2S1(=O)=O

MAR-TRE-1c920f6f-48
0.177

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CCOC1CN=C2C(C#N)=CC=CN21

MAR-TRE-a3327163-86
0.174

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N#CCC1C(O)C1F

ABI-SAT-2adc218e-8
0.174

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

MAR-TRE-d3c2bf0e-72
0.173

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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
0.172

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N#Cc1nncs1

MAK-UNK-987948f6-14
0.167

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

MAK-UNK-7732b35b-11
0.167

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COc1cccc(-c2nc(CC#N)n[nH]2)c1

MAR-TRE-0fda4e82-65
0.164

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

MAR-TRE-6c5ef77a-34
0.164

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N#CC1C=CC=CS1

SAD-SAT-edc8a235-4
0.163

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C=CCn1c(SCC#N)nc2sc(CC)cc2c1=O

MAR-TRE-0fda4e82-17
0.163

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CN(C)c1nc(SCC#N)nc(N2CCOCC2)n1

MAR-TRE-6c5ef77a-83
0.162

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CC1COCCN1c1ccc(C#N)nc1

JOH-UNI-522b0723-1
0.162

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Cc1cc(C)c(C#N)c(SCCN2CCOCC2)n1

MAR-TRE-a3327163-41
0.160

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CC1CN(CCOCCOc2ccc(C#N)cc2)CC(C)O1

MAR-TRE-a3327163-91
0.160

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COC(=O)CSc1nsc(SCC(=O)OC)c1C#N

MAR-TRE-a3327163-7
0.159

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

JOH-UNI-522b0723-6
0.159

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CC1OCCN(c2ccc(C#N)nc2)C1C

JOH-UNI-522b0723-2
0.159

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N#Cc1cs[nH]1

ABI-SAT-f7794817-1
0.159

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

MAR-TRE-3724962b-26
0.159

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Cn1nnnc1SCC#N

MAR-TRE-6c5ef77a-90
0.158

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COc1ccc(OCCC#N)cc1

MAR-TRE-6c5ef77a-65
0.158

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CC1NCCN(c2ccc(C#N)nc2)C1C

JOH-UNI-522b0723-5
0.157

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

MAR-TRE-a3327163-85
0.157

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N#CCn1c(=O)oc2ccccc21

MAR-TRE-1c920f6f-23
0.156

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

MAR-TRE-1c920f6f-59
0.156

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CC1(C)CC(=O)C(CCC#N)C(=O)C1

MAR-TRE-14ce9fd6-98
0.155

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COc1cnc(C#N)nc1

MAK-UNK-ed378e62-6
0.154

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COc1cnc(C#N)nc1

AAR-RCN-9c8a34f0-1
0.154

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N#CCSc1nc(N2CCOCC2)nc(N2CCOCC2)n1

MAR-TRE-6c5ef77a-38
0.154

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COCCCNc1oc(-c2ccc(F)cc2)nc1C#N

MAR-TRE-a3327163-93
0.154

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

ABI-SAT-2adc218e-10
0.154

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Cc1noc(C)c1CN1C(=O)C(=O)c2cc(C#N)ccc21

MAD-UNK-521a29d8-1
0.154

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CNc1cnc(C#N)nc1

MAK-UNK-ed378e62-10
0.154

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N#CCSc1nc2ccccc2s1

MAR-TRE-1c920f6f-99
0.154

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N#CCNC1CC(=O)N(c2ccc(Br)cc2)C1=O

MAR-TRE-0fda4e82-83
0.153

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N#CC1=C(CO)S1

ABI-SAT-f7794817-2
0.152

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Cc1[nH]sc1C#N

ABI-SAT-27442b71-1
0.152

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N#Cc1ccc(C(N)=O)c(CNC(=O)C2CCOCC2)c1

PHI-UNK-c3ab17cb-1
0.152

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

MAR-TRE-a3327163-12
0.152

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N#CC1=NC=CC1CNC(=O)CCl

YOI-UNK-4c10088f-2
0.152

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COc1ccc(-c2nn(CCC#N)cc2CO)cc1

MAR-TRE-a3327163-78
0.151

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Cc1ccc(Cl)cc1NC(=O)CSCC#N

MAR-TRE-14ce9fd6-51
0.151

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Cn1cnnc1SCc1ccc(C#N)cc1Cl

MAR-TRE-1c920f6f-22
0.151

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N#CC1C=CN(C(=O)CCl)O1

MAK-UNK-6c8f5f75-4
0.150

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

AAR-RCN-67438d21-1
0.150

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N#CC1C=CN(C(=O)CCl)C1

MAK-UNK-6c8f5f75-3
0.150

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CC(=O)C1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-15
0.149

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

MAR-TRE-0fda4e82-57
0.149

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COC(=O)CC(=O)CSc1nc(C)cc(C)c1C#N

MAR-TRE-a3327163-8
0.149

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CSc1nc(N)nc(SCC(=O)c2ccc(Cl)s2)c1C#N

MAR-TRE-a3327163-17
0.148

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N#CCNC(=O)C1CC(=O)N(CCc2ccc(F)cc2)C1

MAR-TRE-0fda4e82-16
0.148

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CCOC1CCC(C#N)c2cc(-c3nnco3)sc21

DOU-UNK-b5326f8f-16
0.148

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Cc1nc(C)c(CC#N)s1

MAR-TRE-6c5ef77a-97
0.148

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CSc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-7
0.148

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

MAR-TRE-14ce9fd6-99
0.148

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

MAR-TRE-0fda4e82-41
0.148

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

MAR-TRE-d3c2bf0e-30
0.148

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

MAR-TRE-0fda4e82-74
0.148

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

MAR-TRE-0fda4e82-97
0.148

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

YOI-UNK-50175d1a-1
0.148

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

MAR-TRE-a3327163-19
0.147

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N#Cc1nccc(Cc2cccs2)n1

MAK-UNK-ed378e62-19
0.147

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

MAK-UNK-10dfa458-20
0.147

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CC(Cn1ccnc1C#N)c1cccc(Cl)c1

AAR-RCN-78cf61f7-1
0.147

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N#CCNC(=O)c1cc(N2CCOCC2)ccc1S(N)(=O)=O

WIL-NOV-649f4ed0-2
0.146

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

MAR-TRE-a3327163-83
0.146

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C#C[C@]1(CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O[C@@H](c2cc(F)cc(C#N)n2)[C@](F)(C#C)[C@@H]1C#N

ASH-IND-65ab4b99-3
0.146

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Cc1cc(C)nc(SCCCC#N)n1

MAR-TRE-0fda4e82-79
0.145

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CN(C(=O)CCl)c1cc(N(C)C(=O)CCl)nc(C#N)n1

MAK-UNK-72659d64-14
0.145

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N#Cc1cn(C2C=C(F)C=N2)s1

YOI-UNK-4c10088f-3
0.145

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N#CCSc1nc2ccc(N)cc2s1

MAR-TRE-6c5ef77a-39
0.145

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CCCN1CC(C(=O)NCC#N)CC1=O

MAR-TRE-6c5ef77a-42
0.145

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CC1CN(C)CCN1c1ccc(C#N)nc1

JOH-UNI-522b0723-4
0.145

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Cc1cc2c(SCC#N)ncnc2s1

MAR-TRE-1c920f6f-63
0.145

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

MAR-TRE-1c920f6f-79
0.145

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COc1ccc(NC(=O)CSCC#N)cc1

MAR-TRE-a3327163-40
0.145

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N#CC(=O)N1CCN(Cc2cccs2)CC1

MAK-UNK-10dfa458-21
0.145

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Cc1ccc(-c2nn(CCC#N)cc2/C=N/O)o1

MAR-TRE-6c5ef77a-56
0.145

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N#Cc1cncc(NC(=O)Cc2cncc(N)c2)c1

DAR-DIA-23aa0b97-7
0.145

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COCCNc1oc(/C=C/c2cccs2)nc1C#N

MAR-TRE-0fda4e82-98
0.145

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

MAR-TRE-1c920f6f-89
0.143

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N#CCCCn1c(=O)oc2ccccc21

MAR-TRE-0fda4e82-49
0.143

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

MAR-TRE-a3327163-24
0.143

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CC1CNCCN1c1ccc(C#N)nc1

JOH-UNI-522b0723-3
0.143

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C#CC(=O)N1CCC(C(=O)Nc2ccccc2)CC1

JAG-SYN-9c2cd0bd-4
0.143

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

JOH-UNI-c7afdb96-14
0.143

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N#Cc1nccn1-c1cccs1

MAK-UNK-7732b35b-15
0.143

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N#Cc1ncc(Oc2ccsc2)cn1

MAK-UNK-ed378e62-31
0.143

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N#Cc1nccn1-c1ccsc1

MAK-UNK-7732b35b-17
0.143

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Cc1nnc(C#N)s1

ABI-SAT-aa268ad7-11
0.143

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COC(=O)[C@]1(C#N)[C@@H](c2ccc(OC)cc2)[C@H](C(C)=O)N2c3ccc(OC)cc3C=C[C@@H]21

MAR-TRE-e86a56b5-68
0.143

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

MAR-TRE-6c5ef77a-76
0.143

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Discussion:

Contributor: Yoishik Rakshit - Fri, 29 May 2020 10:57:01 +0000