Molecule Details

ABI-SAT-f7794817-2 View Submission
N#CC1=C(CO)S1
Molecular Properties
SMILES:
N#CC1=C(CO)S1
MW: 112.99
Fraction sp3: 0.25
HBA: 3
HBD: 1
Rotatable Bonds: 1
TPSA: 44.02
cLogP: 0.46
Covalent Warhead: ✗
Covalent Fragment: ✗

CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5

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N#CC1C(F)C1CO

ABI-SAT-f7794817-4
0.226

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N#Cc1cs[nH]1

ABI-SAT-f7794817-1
0.214

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Cc1[nH]sc1C#N

ABI-SAT-27442b71-1
0.200

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

MAR-TRE-0fda4e82-66
0.196

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N#CC1=NNC1O

ABI-SAT-95eab675-2
0.194

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Cn1cc(C#N)s1

ABI-SAT-95eab675-1
0.194

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N#Cc1nc1=O

MAK-UNK-4b073b5c-6
0.185

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

ABI-SAT-897caeb8-4
0.182

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N#Cc1nc(NC(=O)CCl)cc(NC(=O)CCl)n1

MAK-UNK-72659d64-10
0.182

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N#Cc1nncs1

MAK-UNK-987948f6-14
0.182

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Cc1nnc(C#N)s1

ABI-SAT-aa268ad7-11
0.182

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N#CCC(N)=O

MAK-UNK-4b073b5c-24
0.179

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N#Cc1c(Cl)c1=O

ABI-SAT-f7794817-3
0.179

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N#CCC(O)(F)F

ABI-SAT-128a7dc3-2
0.179

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N#CC1=NCC1

ABI-SAT-95eab675-4
0.179

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CC1C(O)C1C#N

ASH-UNK-e28bb067-1
0.179

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N#Cc1ncc(F)s1

ABI-SAT-aa268ad7-10
0.176

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N#Cc1ncc(O)cn1

MAK-UNK-ed378e62-4
0.176

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

MAK-UNK-72659d64-14
0.174

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N#CCF

ABI-SAT-2adc218e-7
0.174

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N#Cc1nc(O)c[nH]1

MAK-UNK-7732b35b-3
0.171

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N#Cc1ncc(Cc2ccsc2)cn1

MAK-UNK-ed378e62-29
0.170

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

MAK-UNK-9955b1f3-17
0.170

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

MAR-TRE-6c5ef77a-76
0.170

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

MAR-TRE-0fda4e82-78
0.170

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

MAR-TRE-1c920f6f-79
0.170

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N#Cc1nc(CNC(=O)CCl)cc(CNC(=O)CCl)n1

MAK-UNK-72659d64-12
0.167

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N#Cc1ncc(Cc2cccs2)cn1

MAK-UNK-ed378e62-28
0.167

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N#Cc1ncc(CNC(=O)CCl)cn1

MAK-UNK-72659d64-2
0.167

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COc1cc(CO)ccc1OCc1ccccc1C#N

MAR-TRE-1c920f6f-93
0.167

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

MAR-TRE-a3327163-62
0.164

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

MAR-TRE-a3327163-85
0.164

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CCNc1sc(C(C)=O)c(N)c1C#N

MAR-TRE-6c5ef77a-79
0.163

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

ABI-SAT-897caeb8-6
0.163

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N#Cc1ncccn1

AAR-POS-f650c5f2-3
0.161

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

MAK-UNK-9955b1f3-5
0.160

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CN(Cc1cnc(C#N)nc1)C(=O)CCl

MAK-UNK-72659d64-6
0.160

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

MAK-UNK-9955b1f3-9
0.160

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N#CCSc1nc2ccccc2s1

MAR-TRE-1c920f6f-99
0.160

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N#Cc1ncc(Cc2cncnc2)cn1

MAK-UNK-ed378e62-39
0.159

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COc1cc(CO)c(Br)cc1OCc1ccccc1C#N

MAR-TRE-1c920f6f-83
0.159

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N#CCC1(O)CCOCC1

MAK-UNK-be3f299e-9
0.158

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N#Cc1nccc(O)n1

MAK-UNK-ed378e62-3
0.158

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

MAR-TRE-a3327163-12
0.157

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N#CCC1C(O)C1F

ABI-SAT-2adc218e-8
0.156

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OCc1cncnc1

JOH-IMS-4b4cc7e6-2
0.156

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N#CC1=NCC1F

ABI-SAT-95eab675-3
0.156

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N#CC1=NCN(C(=O)CCl)C1

SAD-SAT-6b5a89f0-3
0.156

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

MAR-TRE-a3327163-78
0.155

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N#Cc1ccc(CSc2nc3ccccc3s2)cc1

MAR-TRE-14ce9fd6-84
0.155

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CC1C(C)C1C#N

MAK-UNK-9b4e5ff2-2
0.154

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CN(c1cnc(C#N)[nH]1)c1cccs1

MAK-UNK-7732b35b-32
0.154

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Cc1nc(C)c(CC#N)s1

MAR-TRE-6c5ef77a-97
0.154

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CSc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-7
0.154

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N#Cc1ncc(NC(=O)CCl)cn1

MAK-UNK-72659d64-3
0.152

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N#CCC1C=CC=C1n1os1

YOI-UNK-9f5fb3d8-1
0.152

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N#CCC1C=CC=C1n1os1

YOI-UNK-f445e09d-1
0.152

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N#Cc1ccc(CSCC(=O)O)cc1

MAR-TRE-14ce9fd6-62
0.152

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

ABI-SAT-3cb25904-4
0.152

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N#Cc1nccc(CNC(=O)CCl)n1

MAK-UNK-72659d64-4
0.151

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

MAK-UNK-9955b1f3-8
0.151

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N#Cc1cccnc1NCc1ccncc1

MAR-TRE-a3327163-73
0.151

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N#Cc1cccnc1NCc1cccnc1

MAR-TRE-0fda4e82-32
0.151

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N#CC1CCC(O)CC1=O

ABI-SAT-2adc218e-3
0.150

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N#Cc1ccc(CNC(=O)CCl)cc1

MAK-UNK-f983951f-23
0.149

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CN(C(=O)CCl)c1cnc(C#N)nc1

MAK-UNK-72659d64-7
0.149

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N#Cc1nc(NC(=O)CCl)c(NC(=O)CCl)c(NC(=O)CCl)n1

MAK-UNK-72659d64-17
0.149

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

MAR-TRE-6c5ef77a-73
0.149

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N#CCC(F)(F)F

ABI-SAT-3cb25904-3
0.148

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N#CCSc1nc2ccc(N)cc2s1

MAR-TRE-6c5ef77a-39
0.148

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N#CC1CC1O

MAK-UNK-9b4e5ff2-4
0.148

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

ABI-SAT-2adc218e-9
0.147

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

MAR-TRE-6c5ef77a-6
0.147

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N#Cc1ncc[nH]1

AAR-POS-f650c5f2-2
0.147

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CS(=O)(=O)C1=C(C#N)C1

MAK-UNK-95198336-17
0.147

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

MAR-TRE-1c920f6f-89
0.146

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

ABI-SAT-30e287c1-3
0.146

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N#Cc1ncc(Oc2ccsc2)cn1

MAK-UNK-ed378e62-31
0.146

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

MAR-TRE-a3327163-24
0.146

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Cc1nc(CN(C)C(=O)NCC#N)cs1

MAK-UNK-be3f299e-1
0.145

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

MAR-TRE-a3327163-7
0.145

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

MAR-TRE-14ce9fd6-56
0.145

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N#Cc1ccccc1COc1ccc(C(=O)O)cc1

MAR-TRE-14ce9fd6-63
0.145

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CC(NC1CCS(=O)(=O)C1)c1cc(Cl)cc(C#N)c1

ABI-SAT-4d06482b-3
0.145

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N#Cc1conc1C1CN(C(=O)CCl)Cc2ccc(CO)cc21

THO-SYG-4e0386bb-2
0.145

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N#CCl

MAK-UNK-4b073b5c-9
0.143

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N#Cc1ncc(Br)cn1

AAR-RCN-98de6bc7-1
0.143

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N#Cc1ncc(F)cn1

AAR-RCN-ec065b93-1
0.143

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N#Cc1ccsc1NC(=O)CSc1nc[nH]n1

MAR-TRE-a3327163-35
0.143

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

ABI-SAT-2adc218e-5
0.143

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N#CC1ONO1

MAK-UNK-9b4e5ff2-10
0.143

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CC#N

MAK-UNK-4b073b5c-7
0.143

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CC(=O)N1CCN(Cc2cccc(C#N)c2)CC1

PAT-UNK-b2d83456-1
0.143

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N#Cc1ncc(Cl)cn1

AAR-RCN-934be69e-1
0.143

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CCO

JAM-UNK-fcc74568-1
0.143

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Cc1nnc(SCC#N)s1

MAR-TRE-6c5ef77a-78
0.143

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

MAK-UNK-6ca90168-9
0.143

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Cc1cnc(C#N)nc1

MAK-UNK-ed378e62-2
0.143

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N#Cc1c(NC(=O)CCl)sc2c1CCCC2

PRO-INS-c91ddbbd-1
0.143

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

MAR-TRE-6c5ef77a-69
0.143

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Discussion:

Contributor: Abintha, SATEC - Fri, 22 May 2020 18:33:47 +0000