Molecule Details

MAR-TRE-6c5ef77a-52 View Submission
CC(C)c1nc(CC#N)n[nH]1
Molecular Properties
SMILES:
CC(C)c1nc(CC#N)n[nH]1
MW: 150.09
Fraction sp3: 0.57
HBA: 3
HBD: 1
Rotatable Bonds: 2
TPSA: 65.36
cLogP: 0.99
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-8737367163
MolPort: MolPort-016-636-351

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

MAR-TRE-0fda4e82-65
0.306

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Cc1nc(C)c(CC#N)s1

MAR-TRE-6c5ef77a-97
0.234

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Cc1cccc2c(=O)[nH]c(CC#N)nc12

MAR-TRE-1c920f6f-92
0.226

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CC(N)CC#N

ABI-SAT-3cb25904-1
0.211

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CC(C)c1nc(C2(CNC(=O)c3cncnc3)CCOCC2)n[nH]1

MAR-TRE-c317dd82-12
0.208

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Cc1ccc(Nc2nc(N)nc(CC#N)n2)cc1

MAR-TRE-1c920f6f-24
0.200

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

MAR-TRE-6c5ef77a-87
0.197

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

MAR-TRE-85681e92-52
0.188

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CSc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-7
0.184

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CNc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-9
0.184

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

MAR-TRE-85681e92-37
0.182

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Cc1cc(C)nc(C#N)n1

AAR-RCN-8752a6eb-1
0.178

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Cc1cc(C)nc(SCCCC#N)n1

MAR-TRE-0fda4e82-79
0.175

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CCc1ccc(NC(=O)C(C)Sc2nc(CC)c(C#N)c(=O)[nH]2)cc1

MAR-TRE-0fda4e82-93
0.175

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

MAR-TRE-9d18ae8c-87
0.174

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N#Cc1nc(O)c[nH]1

MAK-UNK-7732b35b-3
0.174

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N#Cc1ccc(-c2ccccc2)nc1SCc1ccc(C(=O)O)cc1

MAR-TRE-14ce9fd6-48
0.173

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Cn1c(=O)c2c(nc(SCC#N)n2C)n(C)c1=O

MAR-TRE-6c5ef77a-30
0.172

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Cc1nc(SCC#N)c2c(C)c(C)sc2n1

MAR-TRE-1c920f6f-40
0.172

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

MAR-TRE-6c5ef77a-91
0.170

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Cn1nnnc1SCC#N

MAR-TRE-6c5ef77a-90
0.170

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Cn1c(=O)c2c(ncn2CCCC#N)n(C)c1=O

MAR-TRE-6c5ef77a-41
0.169

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CCc1nc(SCC(=O)OC(C)C)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-15
0.169

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CC(F)C#N

ABI-SAT-128a7dc3-3
0.167

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Cn1ccn(-c2nc(C#N)c(C#N)[nH]2)c1=[Au+]Cl

MAR-TRE-4f39ef4a-36
0.167

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Cc1cc(SCC#N)nc2c(C)cccc12

MAR-TRE-14ce9fd6-89
0.167

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N#CCCCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-78
0.164

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N#Cc1ncc(Sc2ccsc2)[nH]1

MAK-UNK-7732b35b-29
0.164

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CCC(C)SSc1ncc[nH]1

JOH-UNI-163e1b3e-1
0.164

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N#CC1=NNC1O

ABI-SAT-95eab675-2
0.163

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C[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)NC(=O)c1cc([C@@H](C)O)[nH]n1

LON-WEI-1908424e-5
0.161

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

MAR-TRE-85681e92-35
0.161

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

AAR-RCN-390aeb1f-1
0.161

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CCc1nc(SCC(=O)NCC(C)C)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-4
0.160

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COc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-5
0.160

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

MAR-TRE-0fda4e82-41
0.158

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COc1cccc2c(C)cc(SCC#N)nc12

MAR-TRE-1c920f6f-36
0.157

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N#CCc1nnc(-c2cccc(Cl)c2)[nH]1

MAR-TRE-1c920f6f-88
0.156

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

MAR-TRE-0fda4e82-17
0.156

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N#CCc1nc(C2CO2)ncc1NC(=O)CCl

YOI-UNK-144e4c15-1
0.155

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C[C@H]1NCCCC1c1ccnc(CC#N)c1

ABI-SAT-aa268ad7-9
0.155

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Cc1ccc2[nH]c(SCC#N)nc2c1

MAR-TRE-1c920f6f-52
0.154

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N#Cc1nc1=O

MAK-UNK-4b073b5c-6
0.154

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CC(O)CNCc1nc2ccccc2[nH]1

MAK-UNK-3ae66343-1
0.154

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Cc1cc(C)[n+](C)c(C#N)n1

AAR-RCN-9f0de475-1
0.151

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Cc1nnc(SCC#N)s1

MAR-TRE-6c5ef77a-78
0.151

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CSc1nc(N)nc(SCc2cccnc2)c1C#N

MAR-TRE-a3327163-67
0.151

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CCOc1cc(-c2nnn(CC#N)n2)ccc1OC

MAR-TRE-a3327163-96
0.151

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N#Cc1nccc(-c2ccsc2)n1

MAK-UNK-ed378e62-18
0.150

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

MAK-UNK-95198336-15
0.150

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

ABI-SAT-aa268ad7-6
0.150

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CC1C(O)C1C#N

ASH-UNK-e28bb067-1
0.150

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N#CCN(c1c[nH]nc1CCl)S(=O)(=O)c1ccc2ccccc2c1

MAR-TRE-423310b6-52
0.150

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CC(C(=O)O)C(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-27
0.150

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CC(C)C(C(=O)O)c1nc(O)oc1CCl

MAR-TRE-8a25d817-76
0.150

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CSc1nc(N)nc(SCC(=O)C(C)(C)C)c1C#N

MAR-TRE-6c5ef77a-7
0.149

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

MAR-TRE-a3327163-86
0.149

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Cc1sc2nc(SCC#N)[nH]c(=O)c2c1C

MAR-TRE-1c920f6f-33
0.149

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N#CCCSCc1nc2ccccc2[nH]1

MAR-TRE-14ce9fd6-30
0.149

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Cc1ccc(C#N)c(SCc2ccc(C(=O)O)cc2)n1

MAR-TRE-14ce9fd6-65
0.149

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COc1ccc(-c2nnn(CC#N)n2)cc1OC

MAR-TRE-a3327163-99
0.149

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Cc1cnc(C#N)[nH]1

MAK-UNK-7732b35b-1
0.149

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CSc1nc(N)nc(SCc2ccc(Cl)nc2)c1C#N

MAR-TRE-a3327163-90
0.149

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CCOC(=O)COc1nc2c(cc1C#N)CCC2

MAR-TRE-1c920f6f-68
0.149

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CCc1nc(SCc2nc3ccccc3[nH]2)c(C#N)cc1C

MAR-TRE-1c920f6f-61
0.148

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COc1ccc(OCCC#N)cc1

MAR-TRE-6c5ef77a-65
0.148

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

MAR-TRE-0fda4e82-28
0.148

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

MAR-TRE-14ce9fd6-26
0.148

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COc1ccc(-c2cc(O)n(CCC#N)n2)cc1

MAR-TRE-a3327163-63
0.147

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CC(O)CC(=O)NCCCc1ccc(C#N)cc1

NEL-UNI-1464a899-8
0.147

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CC1(C)Cc2nc(NCCO)c(C#N)cc2CO1

MAR-TRE-6c5ef77a-84
0.147

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

PET-SGC-708ec5d8-1
0.147

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CCc1nc(SC(C)C(=O)Nc2ccc(F)cc2)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-86
0.146

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CCc1nc(SC(C)C(=O)Nc2ccc(C)cc2)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-91
0.146

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

ABI-SAT-e641dd33-1
0.146

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

MAR-TRE-14ce9fd6-98
0.145

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CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5
0.145

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N#CCS(=O)(=O)C1CN=CN1

ABI-SAT-37d087dc-1
0.145

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N#CCSc1nc2ccccc2s1

MAR-TRE-1c920f6f-99
0.145

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

MAR-TRE-0fda4e82-21
0.145

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

MAR-TRE-a3327163-39
0.145

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

MAK-UNK-9955b1f3-9
0.145

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CC(C)[C@@H](C#N)NS(=O)(=O)c1ccc(CF)cc1

VIJ-CYC-1a381570-12
0.145

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CSc1nc2ccccc2n1CCCC#N

MAR-TRE-a3327163-51
0.145

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

MAR-TRE-14ce9fd6-70
0.145

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

MAR-TRE-14ce9fd6-4
0.145

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CC(C)CC(NC(=O)c1cncnc1)c1nnn[nH]1

MAR-TRE-92684b97-87
0.145

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N#CCc1cccc(S(=O)(=O)/C=C/c2cccnc2)c1

AGN-NEW-891393a6-9
0.145

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CCc1nc(SCC#N)c2oc3ccccc3c2n1

MAR-TRE-a3327163-13
0.145

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CCc1nc(SC(C)C(=O)Nc2ccc(Cl)cc2)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-85
0.145

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CCNc1ncc(C#N)cc1NCc1ccc2[nH]ncc2c1

GAB-REV-df64cf17-2
0.145

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CCn1c(CC2CCN(Cc3cc(C(C)C)no3)CC2)n[nH]c1=O

MAT-POS-ea426761-39
0.145

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CCNc1cc(NCc2ccc3[nH]ncc3c2)c(C#N)cn1

GAB-REV-df64cf17-5
0.145

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CCc1ccc(CN2CCN(CCc3ccns3)CC2)cc1

JAR-KUA-672ec752-13
0.143

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N#CCF

ABI-SAT-2adc218e-7
0.143

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CCc1ccc(NC(=O)CSCC#N)cc1

MAR-TRE-14ce9fd6-59
0.143

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

MAR-TRE-a3327163-21
0.143

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N#CCc1nc(-c2cc3ccccc3oc2=O)cs1

MAR-TRE-1c920f6f-77
0.143

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Cc1nnc(SCc2ccc(C#N)cc2)[nH]1

MAR-TRE-14ce9fd6-52
0.143

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COc1cc(OC)nc(C#N)n1

AAR-RCN-748c104b-1
0.143

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Thu, 23 Jul 2020 20:27:32 +0000