Molecule Details

JAN-GHE-bf40f168-11 View Submission
C=CC(=O)NC1CN(CC2=CNC3C=CC(C#N)=CC23)C1
Molecular Properties
SMILES:
C=CC(=O)NC1CN(CC2=CNC3C=CC(C#N)=CC23)C1
MW: 282.347
Fraction sp3: 0.38
HBA: 4
HBD: 2
Rotatable Bonds: 4
TPSA: 68.16
cLogP: 0.46448
Covalent Warhead: ✔️
Covalent Fragment: ✔️

Acrylonitriles

O=C(CCl)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1

LON-WEI-8f408cad-2

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Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1

AAR-POS-d2a4d1df-24

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CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5

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C=CC(=O)N1C[C@@H]2CN(CC3=CNC4C=CC(C#N)=CC34)C[C@@H]2C1

JAN-GHE-bf40f168-12
0.641

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C=CC(=O)N1CCN(CC2=CNC3C=CC(C#N)=CC23)CC1

JAN-GHE-bf40f168-9
0.618

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C=CC(=O)N1CC(NCC2=CNC3C=CC(C#N)=CC23)C1

JAN-GHE-bf40f168-10
0.542

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C=CC(=O)N(C)CCN(C)CC1=CNC2C=CC(C#N)=CC12

JAN-GHE-bf40f168-13
0.465

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C=CC(=O)NC1CN(Cc2cccc3c(CCNC(=O)c4ccc[nH]4)c[nH]c23)C1

JAN-GHE-6413aaf8-3
0.303

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C=CC(=O)NC1CCN(Cc2ccc(F)cc2)CC1

AHN-SAT-02ef6d10-2
0.273

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C=CC(=O)NC1CCN(Cc2cccs2)CC1

SAD-SAT-1f400d17-8
0.256

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C=CC(=O)NC1CN(c2cc(C)cc(F)c2)C(=O)N(c2cnccc2C)C1

AGN-NEW-63f62ae9-2
0.255

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C=CC(=O)NC1CN(S(=O)(=O)c2c(F)cccc2OCCCNc2ccc(C#N)cn2)C1

JAN-GHE-bf40f168-7
0.244

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C=CC(=O)NC1CN(c2cc(C)cc(Cl)c2)C(=O)N(c2cnccc2C)C1

AGN-NEW-63f62ae9-1
0.243

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C=CC(=O)N[C@H]1CCc2ncsc2C1

DAV-IMP-59dd6621-19
0.236

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C=CC(=O)NC1CN(S(=O)(=O)c2ccccc2-c2ccc(Nc3ccc(C#N)cn3)cc2)C1

JAN-GHE-bf40f168-6
0.231

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NC(=O)NCCC1=CNC2C(CCN3CCCOCC3)=CC(F)=CC12

ORN-MSD-f9d8c68a-1
0.219

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C=CC(=O)N1CC(NCc2c[nH]c3ccc(C#N)cc23)C1

JAN-GHE-c863d918-1
0.210

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C=CC(=O)N1CCN(Cc2c[nH]c3ccc(C#N)cc23)CC1

MAT-POS-2db6411e-1
0.204

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C=CC(=O)Nc1cnccc1C#N

MAK-UNK-6ca90168-28
0.198

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C=CC(=O)Nc1ccc(Cl)c(C#N)c1

DAV-IMP-59dd6621-1
0.195

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C=CC(=O)NCCc1cn2c(n1)SCC2

DAV-IMP-59dd6621-16
0.189

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C=CC(=O)NC1CC[C@H](C(N)=O)[C@@H]1c1ccsc1

LON-WEI-af038623-4
0.189

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C=CC(=O)N1CCN(Cc2cncs2)CC1

AHN-SAT-02ef6d10-6
0.189

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C#CCN1CCN(C(=O)C=C)CC1

TOB-UNK-c2aba166-2
0.188

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O=C(Nc1ccccc1)C1CCN(CCCl)CC1

JAG-SYN-9c2cd0bd-9
0.187

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O=C(Cc1cncnc1)NC1CCCNC1

MAK-UNK-748f8b7a-7
0.187

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C=CC(=O)N1CCN(Cc2ccccc2)CC1

SAD-SAT-1f400d17-1
0.186

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O=c1cc(CN2CC(O)C(Cc3ccncc3)C2)nc2ccc(Cl)cn12

MAR-TRE-c8530538-22
0.186

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C=CC(=O)NC1CC(OCc2ccccc2)C1(C)C

DAV-IMP-59dd6621-7
0.186

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C=CC(=O)NCc1ccc2c(c1)OCO2

JOH-UNI-e19b918c-4
0.185

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C=CC(=O)N1CCN(Cc2cc(O)cc(Cl)c2)CC1

SAD-SAT-581007d4-8
0.185

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CCCC(CC)C(=O)NC1C2CCCCN(C(=O)c3ccc(C#N)[nH]3)C21

UNK-CYC-68f84b31-56
0.184

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C=CC(=O)N[C@H](c1nccn1C)C1CCOCC1

DAV-IMP-59dd6621-13
0.184

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CC(=O)NCCc1c[nH]c2c(CN3CCN(C(C)=O)CC3)cc(C#N)cc12

JOH-MSK-d60b0211-1
0.183

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CC(=O)NCCc1c[nH]c2c(CN3CCN(C(C)=O)CC3)cc(C#N)cc12

PAT-UNK-b2d83456-5
0.183

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C=CC(=O)N1CCCN(Cc2ccccc2)CC1

ANT-OPE-c0c3e7cc-1
0.183

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C=CC(=O)NC1c2ccccc2CCC1n1ccnc1

DAV-IMP-59dd6621-15
0.183

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C=CC(=O)N1CCN(Cc2cccc3c(CCNC(=O)[C@@H]4CCCN4)c[nH]c23)CC1

JAN-GHE-6413aaf8-6
0.182

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C=CC(=O)N1CCN(Cc2ccc(F)cc2)CC1

ANT-OPE-d972fbad-1
0.182

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C=CC(=O)N1CCN(Cc2cccc3c(CCNC(C)=O)c[nH]c23)CC1

JAN-GHE-6413aaf8-5
0.180

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C=CC(=O)N1CCN(Cc2cc(C)cc(Nc3ccc(NCC)cc3C#N)c2)CC1

MAK-UNK-10dfa458-13
0.179

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C=CCN[C@H]1C[C@@H]1NC(=O)N(CNS(=O)(=O)C1CCCCC1)Cc1cc(C)on1

ALI-DIA-59c2fdb0-4
0.179

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C=CC(=O)N1C[C@@H]2CN(Cc3cccc4c(CCNC(=O)c5ccc[nH]5)c[nH]c34)C[C@@H]2C1

JAN-GHE-6413aaf8-4
0.179

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CC(=O)N1CCN(Cc2cc(C#N)ccc2NC2CC2)CC1

JAN-GHE-fd8d85a5-8
0.178

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

MAK-UNK-95198336-10
0.177

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

MAR-TRE-0fda4e82-57
0.177

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C=CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1

SAD-SAT-2ceae68f-8
0.177

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CCNc1ncc(C#N)cc1CN1C[C@H]2CN(C(C)=O)C[C@H]2C1

JAN-GHE-fd8d85a5-5
0.176

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N#Cc1cccc(NC2CCN(C(=O)CCl)C2)c1

TAT-ENA-80bfd3e5-10
0.176

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C=CC(=O)NCCNc1cc(F)cc2c(CCNC(C)=O)c[nH]c12

LON-WEI-af038623-6
0.176

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C=CC(=O)N1CCOC(c2cc(C#N)ccc2CC(=O)Nc2cnccc2C)C1

TRY-UNI-9f475305-9
0.175

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

MAK-UNK-72659d64-12
0.174

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C=CC(=O)N1CC(NCc2cccc3c(CC(N)=O)c[nH]c23)C1

JAN-GHE-6413aaf8-10
0.174

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C=CC(=O)N1CCN(Cc2cccnc2)CC1

SAD-SAT-b55127ae-4
0.174

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N#Cc1ccc(-c2cc(CN3CCN(C(=O)CCl)CC3)cc3cnccc23)cc1

FAB-UNK-7ad5ab26-2
0.174

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C=CC(=O)N1CCN(Cc2ccc(CC)s2)CC1

SAD-SAT-b55127ae-10
0.174

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CC1(C)[C@H]2CN(C(=O)[C@@H](NC(=O)C(F)(F)F)C(F)(F)F)[C@H](C(=O)N[C@H](C#N)C[C@H]3C(=O)NCC3N)[C@H]21

ALE-ALC-9a85a81e-1
0.174

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CC1(C)[C@H]2CN(C(=O)[C@@H](NC(=O)C(F)(F)F)C(F)(F)F)[C@H](C(=O)N[C@H](C#N)C[C@H]3C(=O)NCC3N)[C@H]21

ALE-ALC-890838c9-1
0.174

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N#Cc1ccc(N2CC(NC(=O)c3ccc(Cl)cc3)C2)cc1

RIT-AID-1c9a4e61-1
0.173

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C=CC(=O)Nc1cc(C2CC2)nn1-c1ncccn1

DAV-IMP-59dd6621-17
0.173

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

JAG-SYN-9c2cd0bd-3
0.172

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C=CC(=O)N1CC(NS(=O)(=O)c2c(F)cccc2OCCCNc2ccc(C#N)cn2)C1

JAN-GHE-bf40f168-8
0.172

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C=CC(=O)N1CCN(Cc2ccc(C3CC3)cc2)[C@H](C)C1

ANT-OPE-3756b28b-1
0.172

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C=CC(=O)NC[C@@H]1C[C@H](F)CN1c1nnc(C)o1

DAV-IMP-59dd6621-5
0.172

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C=CC(=O)NCCC(=O)N1CCOC(c2ccc(Cl)s2)C1

SAD-SAT-2ceae68f-10
0.171

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N#Cc1ccc(-c2ccncc2)nc1SCC(=O)NC1CC1

MAR-TRE-fd17a9b8-23
0.171

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CNC1C=C(C(C2CCPC2)C2CNC(S(N)(=O)=O)C(C#N)C2)C=CN1C(=O)CCl

YOI-UNK-144e4c15-4
0.171

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C=CC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1

SAD-SAT-1f400d17-6
0.170

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

MAR-TRE-0fda4e82-52
0.170

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O=C(NC1CC(=O)N(CCN2CCOCC2)C1)c1cncnc1

MAR-TRE-c317dd82-69
0.170

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Cc1nc(C#N)n(C)c1NC(=O)c1n[nH]c(=O)c2ccccc12

DAR-DIA-bd041b9b-24
0.170

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C=CC(=O)N1CCN(Cc2cccc3c(CC(N)=O)c[nH]c23)CC1

JAN-GHE-6413aaf8-9
0.170

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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
0.170

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C=CC(=O)N(CC)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1C#N

ABI-SAT-ddc50085-1
0.169

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C=CC(=O)N(c1ccc(C2(C#N)CCCC2)cn1)[C@@H](C(=O)NC)c1cnccc1C

DAR-DIA-2b784ede-24
0.169

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C=CC(=O)N1CCC(c2cc3c(cc2F)NC(=O)OC3(C#CC2CC2)C(F)(F)F)CC1

MAL-CSI-dcae516d-1
0.169

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CC(=O)NCCc1c[nH]c2c(C3(C#CC4CCCNC4)CCCCC3)cc(F)cc12

WAR-XCH-e55cba98-5
0.169

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C=CC1=C([C@H]2COC3C(=O)C=C(C)N=C3O2)OC(C(=O)NC2=C(C)C=CC2C=C)=CC1CC

JAR-IMP-b007c7c2-19
0.169

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

MAK-UNK-6c8f5f75-3
0.169

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C=CC(=O)N1CCN(C(C)CCc2ccccc2)CC1

MAK-UNK-10dfa458-9
0.168

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CC(CF)C(=O)NC1C2CCCCN(C(=O)c3ccc(C#N)[nH]3)C21

UNK-CYC-68f84b31-69
0.168

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C=CC(=O)N1CCN(Cc2cccc3c(CCNS(C)(=O)=O)c[nH]c23)CC1

JAN-GHE-6413aaf8-7
0.168

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Cc1cc(CN(C(=O)Cc2cccc(C#N)c2)C(=O)NC2CC2)no1

TRY-UNI-9f475305-6
0.168

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CCc1nc(C)c(CC(=O)NC2CCCN(Cc3cccnc3)C2)c(=O)[nH]1

MAR-TRE-c8530538-63
0.168

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C=CCN[C@H]1C[C@@H]1NC(=O)N(CNC(=O)C1CCCCC1)Cc1cc(C)on1

ALI-DIA-59c2fdb0-5
0.168

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C=CC(=O)N[C@@H](C(=O)Nc1cc(C#N)cnc1NCC)c1c[nH]c2ncccc12

SID-ELM-433ea7f3-3
0.168

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N#Cc1ccc(C(=O)N2C[C@@H](F)C[C@H]2CNC(=O)c2cnco2)[nH]1

UNK-CYC-68f84b31-23
0.167

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C=CC(=O)N(C(=O)Cc1cc(C#N)cc(OC2CC(=O)N2)c1)c1cncnc1

TRY-UNI-69298daf-4
0.167

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C=CC(=O)NCCCNc1cccc2cnccc12

LON-WEI-af038623-9
0.167

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C=CC(=O)N1CCN(Cc2ccsc2)CC1

MAK-UNK-10dfa458-1
0.167

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C=CC(=O)N1CCC(N(Cc2ccccc2C#N)C2CCC(O)CC2)CC1

WAR-XCH-72a8c209-10
0.167

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CC(=O)Nc1scc(C#N)c1CN1CCN(C(=O)CCl)CC1

DAV-CRI-d1e0885a-6
0.167

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C=CC(=O)NCc1ccnc(N2CCOC(C)C2)c1

AHN-SAT-02ef6d10-8
0.167

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

JAN-GHE-fd8d85a5-11
0.167

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C=CC(=O)N[C@@H](C(=O)Nc1cc(C#N)cnc1NCC)c1c(F)[nH]c2ncccc12

SID-ELM-433ea7f3-4
0.165

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N#Cc1cnc(CCO)cc1CN1CC2CC1CN2C(=O)CCl

MAK-UNK-ec98eaf6-16
0.165

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C=CC(=O)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CC1

SAD-SAT-2ceae68f-4
0.165

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CCNc1scc(C#N)c1CN1CCN(C(=O)CCl)CC1

DAV-CRI-d1e0885a-4
0.165

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

MAR-TRE-a3327163-25
0.165

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N#Cc1ccc(CN2CCN(C(=O)CCl)CC2)cc1

MAK-UNK-6ca90168-14
0.165

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C=CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1

SAD-SAT-1f400d17-2
0.165

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C=CC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-24
0.165

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C=CC(=O)N1CCN(Cc2cccs2)CC1

MAK-UNK-10dfa458-2
0.165

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Discussion:

Contributor: Jan, Ghent university - Wed, 01 Apr 2020 08:20:28 +0000