Molecule Details

ABI-SAT-897caeb8-1 View Submission
N#CC1=C(C=S)N=NC1=O
Molecular Properties
SMILES:
N#CC1=C(C=S)N=NC1=O
MW: 150.98
Fraction sp3: 0.0
HBA: 4
HBD: 0
Rotatable Bonds: 1
TPSA: 65.58
cLogP: 0.76
Covalent Warhead: ✗
Covalent Fragment: ✔️

Thiocarbonyl group

Azo

Thiocarbonyl_group

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

LON-WEI-8f408cad-3

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N#Cc1nc1=O

MAK-UNK-4b073b5c-6
0.242

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N#Cc1c(Cl)c1=O

ABI-SAT-f7794817-3
0.200

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N#CC1CNC(=O)C1

SAD-SAT-edc8a235-2
0.190

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N#Cc1ncc[nH]1

AAR-POS-f650c5f2-2
0.171

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

MAK-UNK-95198336-17
0.171

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

MAR-TRE-6c5ef77a-6
0.171

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Cc1cc(C)nc(C#N)n1

AAR-RCN-8752a6eb-1
0.167

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Cc1cnc(C#N)nc1

MAK-UNK-ed378e62-2
0.167

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N#CC1=NCC1

ABI-SAT-95eab675-4
0.167

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

MAR-TRE-3724962b-26
0.161

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

ABI-SAT-897caeb8-6
0.157

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

MAR-TRE-0fda4e82-21
0.155

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

MAD-UNK-521a29d8-1
0.155

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N#Cc1ncccn1

AAR-POS-f650c5f2-3
0.154

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CC(=O)C(=O)c1cpc(C#N)[nH]1

ABI-SAT-897caeb8-2
0.154

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

MAR-TRE-14ce9fd6-70
0.154

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CC1CC(=O)C(C)(CCC#N)CN1C

MAR-TRE-0fda4e82-51
0.153

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

MAR-TRE-6c5ef77a-23
0.152

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N#Cc1cncc(Nc2c(Nc3cccnc3)c(=O)c2=O)c1

JAN-UNI-2e92c4b1-1
0.152

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

AAR-RCN-67438d21-1
0.151

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N#CC1=NNC1O

ABI-SAT-95eab675-2
0.150

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N#CC1=NCC1F

ABI-SAT-95eab675-3
0.150

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C[C@@]1(F)/C(=C2/CC(c3nn[nH]n3)=NC2=O)O[C@@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@H]1C#N

ASH-IND-65ab4b99-4
0.149

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Cc1nc(C)c(CC#N)s1

MAR-TRE-6c5ef77a-97
0.149

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N#Cc1cccc(NCC(=O)NCc2ccc(-n3cncn3)cc2)c1

AAR-UNI-c25c2f1e-102
0.148

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COC(=O)COc1nc(C)cc(C)c1C#N

MAR-TRE-a3327163-60
0.148

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N#CC1C=CC(c2cccnc2)=NC1=O

MAR-TRE-1c920f6f-64
0.148

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CS(=O)(=O)NCc1cc(C#N)cnc1N

MAR-UNI-9d4da90d-2
0.148

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

MAK-UNK-72659d64-4
0.148

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N#Cc1cncc(-c2ccc3c(c2)C(=O)C(=O)N3)c1

NAU-LAT-b0463c38-7
0.147

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N#CC1C(F)C1CO

ABI-SAT-f7794817-4
0.146

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N#CC1CCC(O)CC1=O

ABI-SAT-2adc218e-3
0.146

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N#Cc1ncc(-c2cccs2)[nH]1

MAK-UNK-7732b35b-14
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#Cc1cncc(NC(=O)Nc2cncc(N)c2)c1

DAR-DIA-23aa0b97-9
0.145

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N#Cc1cccc(CNc2ccc(O)cc2)c1

MIH-UNI-6b9ca91a-5
0.145

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COC(=O)CSc1nc(C)c(C)c(C)c1C#N

MAR-TRE-0fda4e82-19
0.145

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Cn1nnnc1SCC(=O)Nc1ccc(C#N)cc1

MAR-TRE-0fda4e82-56
0.145

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

DAR-DIA-23aa0b97-7
0.145

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N#Cc1cc(O)nc2[nH]ccc12

MAR-TRE-3159af1a-83
0.143

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Cc1ccncc1C(NC(=O)CCCNC(=N)N)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-14
0.143

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N#Cc1ncc(-c2cncnc2)cn1

MAK-UNK-ed378e62-38
0.143

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N#Cc1ncc(-c2ccsc2)[nH]1

MAK-UNK-7732b35b-18
0.143

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Cc1ccc(C#N)cc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-92684b97-69
0.143

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

MAR-TRE-6c5ef77a-48
0.143

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

MAR-TRE-a3327163-24
0.143

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N#Cc1nncs1

MAK-UNK-987948f6-14
0.143

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Cc1nnc(C#N)s1

ABI-SAT-aa268ad7-11
0.143

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

MAR-TRE-0fda4e82-96
0.141

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CCc1nc(SCC(=O)Nc2cc(C)cc(C)c2)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-100
0.141

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N#CC1(c2ccccc2)CCC(=O)N1CCO

MAR-TRE-0fda4e82-92
0.141

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

MAR-TRE-1c920f6f-48
0.140

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CSc1nc(C)c(C(C)=O)cc1C#N

MAR-TRE-6c5ef77a-89
0.140

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N#Cc1nccc(-c2ccsc2)n1

MAK-UNK-ed378e62-18
0.140

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

MAK-UNK-72659d64-2
0.140

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

MAK-UNK-72659d64-12
0.140

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N#Cc1ncc(Br)cn1

AAR-RCN-98de6bc7-1
0.140

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N#Cc1ncc(F)cn1

AAR-RCN-ec065b93-1
0.140

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N#Cc1ncc(F)s1

ABI-SAT-aa268ad7-10
0.140

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N#Cc1ncc(O)cn1

MAK-UNK-ed378e62-4
0.140

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N#Cc1ncc(Cl)cn1

AAR-RCN-934be69e-1
0.140

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N#Cc1ccc(/C=C(/N2CCN(C(=O)CCl)CC2)N2C=CC(=O)CC2=O)cc1

FAB-UNK-7ad5ab26-3
0.139

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

MAR-TRE-0fda4e82-91
0.139

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N#Cc1cccc(NC(=O)Cc2cncc(N)c2)c1

DAR-DIA-23aa0b97-3
0.139

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N#Cc1cncc(NC(=O)Nc2cccnc2)c1

CHR-SOS-363cfb78-1
0.138

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COCc1c(Br)c(C)nc(OCC(=O)O)c1C#N

MAR-TRE-6c5ef77a-94
0.138

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CCNc1ncc(C#N)cc1CCNS(C)(=O)=O

BEN-DND-362d364a-6
0.138

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CCNc1ncc(C#N)cc1CCNS(C)(=O)=O

PET-SGC-90aed325-1
0.138

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N#CCn1c(=O)oc2ccccc21

MAR-TRE-1c920f6f-23
0.138

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

MAR-TRE-6c5ef77a-85
0.138

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Cn1nnnc1SCC#N

MAR-TRE-6c5ef77a-90
0.137

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

MAR-TRE-6c5ef77a-91
0.137

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N#CCCn1c(=O)n(CCC#N)c2ccccc21

MAR-TRE-a3327163-52
0.137

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CC(=O)NCCNCc1cc(C#N)cnc1NC1CC1

JAN-GHE-fd8d85a5-11
0.137

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

MAR-TRE-6c5ef77a-4
0.137

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N#Cc1cccc(NC(=O)Nc2cccnc2)c1

ANN-UNI-26382800-4
0.136

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N#Cc1cccc(NC(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-2
0.136

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N#Cc1cccc(NC(=O)Nc2cccnc2)c1

WAR-XCH-eb7b662f-1
0.136

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Cc1cnc(C#N)[nH]1

MAK-UNK-7732b35b-1
0.136

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N#Cc1cccc(NC(=O)Nc2cccnc2)c1

DAR-DIA-23aa0b97-5
0.136

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N#Cc1cccnc1

MAK-UNK-ca11b4f7-4
0.136

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N#Cc1ccccc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-92684b97-21
0.136

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N#Cc1nc(O)c[nH]1

MAK-UNK-7732b35b-3
0.136

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Cc1ccncc1C(NC(=O)CCCCC(=N)N)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-11
0.136

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C=CC(=O)Nc1cnccc1C#N

MAK-UNK-6ca90168-28
0.136

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CN(Cc1cc(CN(C)C(=O)CCl)nc(C#N)n1)C(=O)CCl

MAK-UNK-72659d64-16
0.136

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

MAK-UNK-72659d64-18
0.136

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N#Cc1cc(Cl)ccc1OCC(=O)O

MAR-TRE-6c5ef77a-77
0.136

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N#CCSc1nc(N2CCOCC2)nc(N2CCOCC2)n1

MAR-TRE-6c5ef77a-38
0.136

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

MAR-TRE-0fda4e82-22
0.136

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CN(c1cnc(C#N)nc1)c1cccs1

MAK-UNK-ed378e62-36
0.136

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N#Cc1cc([C@@H]2CCNC2=O)cc(Cc2ccccc2)n1

RAJ-NOV-842d5654-2
0.135

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N#Cc1ccc(CN2C(=O)C(=O)c3cccc(Br)c32)c(F)c1

LOR-NOR-30067bb9-10
0.135

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CCc1nc(SCC(=O)c2ccccc2)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-40
0.135

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CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5
0.135

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N#Cc1cc(F)c(N2CCCOCC2)cn1

JOH-UNI-9dc98897-3
0.134

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Cc1ccncc1C(NC(=O)CCCCN(C)C)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-10
0.133

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N#CC1(CS(=O)(=O)NC2Cc3cnccc3NC2=O)CC1

NEE-PAC-882c416c-1
0.133

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N#Cc1nccc(Sc2ccncn2)n1

MAK-UNK-ed378e62-16
0.133

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Cc1ccncc1C(NC(=O)CCCCC(C)(C)O)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-12
0.133

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Discussion:

Contributor: Abintha, SATEC - Thu, 21 May 2020 20:02:52 +0000