Molecule Details

ABI-SAT-897caeb8-3 View Submission
CCC(=O)S1=CN(C(=O)C#N)CC=C1
Molecular Properties
SMILES:
CCC(=O)S1=CN(C(=O)C#N)CC=C1
MW: 210.05
Fraction sp3: 0.33
HBA: 3
HBD: 0
Rotatable Bonds: 1
TPSA: 61.17
cLogP: 0.83
Covalent Warhead: ✗
Covalent Fragment: ✔️

hyperval_sulfur

Thiocarbonyl group

thioester

Cyano carbonyl compounds 

Heteroatom-bonded thiocarbonyls

Thiocarboxylic acids and their derivatives

N-C-Hal or cyano methyl

acyl_cyanide

Thiocarbonyl_group

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

LON-WEI-8f408cad-3

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

MAK-UNK-6ca90168-17
0.214

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

MAK-UNK-10dfa458-20
0.209

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N#CCC(N)=O

MAK-UNK-4b073b5c-24
0.205

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CCC(=O)N1COC(C#N)C1

SAD-SAT-6b5a89f0-7
0.200

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N#CC(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-10dfa458-46
0.188

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

MAK-UNK-10dfa458-21
0.188

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N#CC(=O)N1CCN(S(=O)(=O)C2=CC[SH]=C2)CC1

MAK-UNK-10dfa458-30
0.188

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CC(C)[C@H](NCC#N)C(=O)N1CCOCC1

MAK-UNK-be3f299e-5
0.182

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

MAK-UNK-6c8f5f75-3
0.180

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

MAR-TRE-14ce9fd6-59
0.179

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

MAR-TRE-0fda4e82-97
0.177

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CCCNC(=O)N1CCCCC1c1nnc(C2CC2)[nH]1

MAT-POS-ea426761-48
0.177

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CN1CCc2nc(SCC(=O)NC(C)(C)C)c(C#N)cc2C1

MAR-TRE-6c5ef77a-27
0.176

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

MAK-UNK-72659d64-7
0.175

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Cc1cc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)ncn1

MAR-TRE-1c920f6f-12
0.174

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

MAK-UNK-6c8f5f75-1
0.172

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

MAK-UNK-95198336-10
0.172

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

MAK-UNK-6ca90168-18
0.172

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CCC(C)C(C)C(=O)NC1(C2CCCN2C(=O)c2coc(C#N)c2)CC1

UNK-CYC-68f84b31-22
0.172

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

MAR-TRE-6c5ef77a-76
0.172

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

JON-UIO-066ce08b-10
0.171

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

MAR-TRE-d3c2bf0e-81
0.169

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

SAD-SAT-89668ff1-8
0.169

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CCOC(=O)/C(C#N)=C1\C=CN(C)C(C)=N1

MAR-TRE-6c5ef77a-100
0.169

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N#CC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1

MAK-UNK-10dfa458-26
0.169

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N#CC(=O)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1

MAK-UNK-10dfa458-27
0.169

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CCC(NC(=O)c1cncnc1)C(=O)N1CCOCC1

MAR-TRE-be9ff7d2-16
0.169

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N#CC1CN(C(=O)c2ccco2)CCN1C(=O)CCl

MAK-UNK-987948f6-9
0.169

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

PAT-UNK-b2d83456-1
0.167

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CC(C(=O)N1CCN(C(=O)CCl)CC1)c1ccccc1C#N

MAK-UNK-6ca90168-7
0.167

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CCN1CCN(CC(=O)C(C#N)c2ccccc2)CC1

MAR-TRE-0fda4e82-25
0.167

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CCC(C)C(C)C(=O)NC[C@@H]1C[C@H](F)CN1C(=O)c1ccc(C#N)[nH]1

UNK-CYC-68f84b31-20
0.165

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C=C(C#N)C(=O)N1N=C(c2cccs2)CC1c1ccc(OC)c(OC)c1

JOH-MR_-42fa5481-4
0.165

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CCC(CC)C(=O)NC(C)C1(O)CN(C(=O)c2c(C#N)cnn2C)C1

UNK-CYC-68f84b31-66
0.165

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CCNc1ccc(C#N)cc1CN1CCN(C(C)=O)CC1

KIM-UNI-7d12df64-2
0.165

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N#CCC(=O)N1CCN(CCc2ccccc2)CC1

MAR-TRE-0fda4e82-52
0.164

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Cc1nc(SCC(=O)C2CC2)c(C#N)c(C)c1C

MAR-TRE-14ce9fd6-2
0.164

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N#CC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1

MAK-UNK-10dfa458-29
0.164

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CCCC(C(=O)O)n1ccn(C(CCC)C(=O)O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-26
0.164

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N#CCC(=O)NC1CC1

SAD-SAT-edc8a235-5
0.164

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N#CCNC(=O)COc1ccc(Cl)cc1

MAR-TRE-6c5ef77a-57
0.162

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

LON-WEI-1908424e-12
0.162

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

JOH-UNI-c7afdb96-16
0.162

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N#CCNC(=O)c1ccccc1S(N)(=O)=O

WIL-NOV-649f4ed0-4
0.162

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CCC(=O)N1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-7
0.162

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

MAR-TRE-14ce9fd6-78
0.162

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CCn1cc(C#N)c(=O)n(CC(=O)/C(C#N)=C2\Nc3ccccc3S2)c1=O

JAN-GHE-4287bd1a-4
0.161

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N#CC1CN(C(=O)CCl)CS1

SAD-SAT-6b5a89f0-5
0.161

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N#Cc1c(NC(=O)CCn2cnnn2)sc2c1CCC2

MAR-TRE-1c920f6f-8
0.161

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CCc1nc(SCC(=O)OCc2ccccc2)[nH]c(=O)c1C#N

MAR-TRE-a3327163-76
0.161

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CCc1ccc(CCC(=O)Nc2sc3c(c2C#N)CCCC3)o1

MAR-TRE-0fda4e82-75
0.161

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O=C(CCl)N1C=CCO1

MAK-UNK-4b073b5c-21
0.161

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O=C(CCl)N1C=CCC1

MAK-UNK-4b073b5c-15
0.161

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N#CC1CN(C(=O)Cn2cccn2)CCO1

SAD-SAT-1b030f84-10
0.160

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N#Cc1ccccc1C(=O)C(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-6
0.160

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N#C/C(C(=O)NCc1ccccc1)=C(/O)CCl

JOH-UNI-c7afdb96-15
0.159

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N#Cc1c(NC(=O)CCn2cnnn2)sc2c1CCCC2

MAR-TRE-1c920f6f-32
0.159

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

MAR-TRE-6c5ef77a-62
0.159

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N#CC1C=CN(C(=O)CCl)S1(=O)=O

MAK-UNK-6c8f5f75-5
0.159

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

MAR-TRE-0fda4e82-74
0.159

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CCOC(=O)C(C)n1ccn(C(C)C(=O)OCC)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-80
0.159

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CCCSCC(=O)C(C#N)C(=O)Nc1ccc(F)cc1F

JOH-UNI-c7afdb96-10
0.159

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

MAR-TRE-0fda4e82-57
0.158

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

MAR-TRE-9d18ae8c-87
0.158

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N#CC(CCc1ccccc1)N1CCN(C(=O)CCl)CC1

MAK-UNK-10dfa458-39
0.158

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

MAK-UNK-95198336-9
0.158

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CS1=NC(CC(=O)N2CCN(C(=O)CCl)CC2)C=C1

SAD-SAT-1b030f84-4
0.157

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CCC(=O)CNC(=O)c1conc1CCl

MAR-TRE-a78003aa-40
0.157

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

MAR-TRE-a3327163-19
0.157

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

MAK-UNK-987948f6-3
0.157

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CNC(=O)N1C=C(CO)C(NCC(=O)NC2CCCC2)=CC1

JON-UNI-2a110085-6
0.157

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CCOC(=O)CSc1nc2c(cc1C#N)CCCC2

MAR-TRE-1c920f6f-17
0.157

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CCC(=O)Nc1ccc(-n2cnc(C(=O)NC[C@@H]3CCCO3)c2)nc1

MAR-TRE-67513f76-1
0.156

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

MAR-TRE-6c5ef77a-34
0.156

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

MAK-UNK-72659d64-14
0.156

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CCOC1CCC(C#N)c2cc(C(N)=O)sc21

DOU-UNK-b5326f8f-1
0.156

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CC(=O)CSc1nc2c(cc1C#N)CCCC2

MAR-TRE-1c920f6f-25
0.156

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N#CC(c1ccsc1)C1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-22
0.156

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

MAR-TRE-1c920f6f-89
0.155

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

MAK-UNK-f983951f-17
0.155

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CCC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-18
0.155

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N#CC1(NC(=O)c2ccccc2S(N)(=O)=O)CC1

WIL-NOV-649f4ed0-3
0.155

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CCC(=O)Nc1nnc(SCC#N)s1

MAR-TRE-6c5ef77a-11
0.155

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

MAR-TRE-6c5ef77a-42
0.155

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CCC(=O)N1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-35
0.155

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

MAR-TRE-a3327163-40
0.155

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CCNc1ccc(C#N)cc1CN1CCN(C(=O)CCl)CC1

DAR-DIA-fb20be43-3
0.155

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CC(=O)NCc1cc(C#N)ccc1CNC(=O)N1CCOCC1

WIL-LEE-1f71e281-1
0.155

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COC(=O)CC(=O)CSc1nc2c(cc1C#N)CCC2

MAR-TRE-0fda4e82-13
0.155

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CCCc1ccc(C#N)cc1Cc1ccc2c(c1)C(=O)CC2

MAK-UNK-516d8086-26
0.155

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CC(C1=CCN(C(=O)CCl)C=C1)C1CNC(S(C)(=O)=O)C(C#N)C1

ABI-SAT-96764fe8-1
0.154

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

MAR-TRE-a3327163-24
0.154

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N#Cc1c(NC(=O)CSc2nc[nH]n2)sc2c1CCCCC2

MAR-TRE-1c920f6f-51
0.154

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

MAR-TRE-0fda4e82-66
0.154

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CCNc1ccc(C#N)cc1C(=O)N1CCN(C(C)=O)CC1

JAN-GHE-fd8d85a5-7
0.154

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CCOC(=O)CSc1nc2c(cc1C#N)CCCCC2

MAR-TRE-1c920f6f-15
0.153

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CCNc1ncc(C#N)cc1CCc1cccc(C(N)=O)c1

GAB-REV-df64cf17-1
0.153

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CCCC1CCc2c(sc(NC(=O)CCC(=O)O)c2C#N)C1

MAR-TRE-14ce9fd6-82
0.153

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Cc1csc(NC(=O)CSc2ncccc2C#N)n1

MAR-TRE-6c5ef77a-14
0.153

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Cc1cc(SC(C)C(=O)Nc2sc(C)c(C)c2C#N)ncn1

MAR-TRE-0fda4e82-33
0.153

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Discussion:

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