Molecule Details

YOI-UNK-54141b3d-1 View Submission
CCC1=NCC(N(CCn2[nH]o2)C(=O)CCl)N=C1
Molecular Properties
SMILES:
CCC1=NCC(N(CCn2[nH]o2)C(=O)CCl)N=C1
MW: 273.1
Fraction sp3: 0.7
HBA: 5
HBD: 1
Rotatable Bonds: 6
TPSA: 78.89
cLogP: 0.74
Covalent Warhead: ✔️
Covalent Fragment: ✗

CCC1=NCC(N(CCn2[nH]o2)C(=O)CCl)N=C1

YOI-UNK-a3b34759-1
1.000

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O=C(CC1CCC1F)N(CCn1[nH]o1)C1CN=CC=N1

YOI-UNK-54141b3d-2
0.405

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O=C(CC1CCC1F)N(CCn1[nH]o1)C1CN=CC=N1

YOI-UNK-a3b34759-2
0.405

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Cc1ccc(N(C(=O)CCl)C2CS(=O)(=O)C=N2)cc1C

MAK-UNK-942dcb71-1
0.238

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CCc1ccc(NC(=O)C2CCN(C(=O)CCl)CC2)nc1

MAK-UNK-c97f7c8f-2
0.230

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N=C(N)CCN(C(=O)CCl)C1CCS(=O)(=O)C1

DAN-PUR-6788a628-1
0.215

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NC(=O)CCN(C(=O)CCl)C1CCS(=O)(=O)C1

DAN-PUR-6788a628-2
0.215

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CC(=O)N1CC(CNC(=O)c2cncnc2)OC2COCC21

MAR-TRE-c317dd82-33
0.213

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Cc1ccc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)c(Cc2c[nH]cn2)c1

SAL-INS-1c7a5a55-9
0.212

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CC(=O)Oc1ccc(C2CCN(C(=O)CCl)CO2)cc1

NIM-UNI-43fe0159-9
0.212

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Cc1cccnc1NC(=O)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-21
0.211

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Cc1cc(CN(CC2C(O)CCCN2Cc2ccccc2)C(=O)CCl)no1

MAK-UNK-987948f6-1
0.210

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CC(C)N(C(=O)CCl)c1ccccc1

SAD-SAT-d8079f6f-10
0.208

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CCc1nnc(C(NC(=O)c2cncnc2)C2CCN(C)CC2)o1

MAR-TRE-c317dd82-85
0.208

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O=C(CCl)N1CCN(S(=O)(=O)C2=CCN=C2)CC1

MAK-UNK-d4768348-5
0.207

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CC(C)(C)c1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)N2CCOCC2)c2cccnc2)cc1

ALP-POS-84f19ead-2
0.206

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CCC1OCCN1C(=O)CCl

SAD-SAT-d8079f6f-2
0.205

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CC(C)c1coc(N(C)CCN(C)C(=O)CCl)n1

VIK-SYN-9a3d118a-6
0.205

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CC(C)c1coc(N(C)CCN(C)C(=O)CCl)n1

VIK-SYN-bf9c9ac8-8
0.205

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Cc1nc(CN2CCN(C(=O)CCl)CC2)cs1

SAD-SAT-5b1897b2-2
0.205

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CN(Cc1ccc2c(c1)OCCO2)C(=O)CCl

MAR-TRE-6a44bbf2-94
0.205

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CCN(Cc1ccc2c(c1)OCCO2)C(=O)CCl

MAR-TRE-6a44bbf2-50
0.202

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Cc1ccnc(NC(=O)C2CCN(C(=O)CCl)CC2)c1

LON-WEI-120e5cf5-13
0.200

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O=C(CCl)N1CCOC(c2ccc(F)cc2)C1

AAR-POS-d2a4d1df-33
0.200

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CCc1ccc(S(C)(=O)=O)cc1C(=O)N1CCC(C2CCNC2)CC1

LON-WEI-b2874fec-13
0.200

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CCCN(CC)C(=O)C1CCN(C(=O)CCl)CC1

YOI-UNK-15f562e8-5
0.200

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

MAK-UNK-72659d64-14
0.200

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CCc1ccc(CN(Cc2cccnc2)C(=O)C2CCN(C(=O)CCl)CC2)cc1

SAD-SAT-29425be4-27
0.200

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CCOCC1CN1CC(=O)N(CNS(=O)(=O)C1CCCCC1)Cc1cc(C)on1

ALI-DIA-59c2fdb0-3
0.200

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COc1ccc(C2CC(c3cnco3)=NN2C(=O)CCl)cc1OC

JOH-MR_-42fa5481-11
0.200

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O=C(CCl)N1CCO[C@@H](c2ccc(F)cc2)C1

MAR-TRE-6a44bbf2-39
0.200

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CN(CC(=O)Nc1ccc(F)cc1)C(=O)CCl

MAR-TRE-6a44bbf2-85
0.200

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C=C(C)C(=O)OCCN1CCN(c2c[nH]nc2CCl)C1=O

MAR-TRE-423310b6-90
0.198

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O=C(CCl)N1N=C(c2ccco2)CC1c1cccc(Cl)c1

NIM-UNI-13494739-5
0.198

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CCc1cc(-c2ccc(CN3CCN(C(C)=O)CC3)cc2Cl)ncn1

BEN-VAN-c986b20b-5
0.198

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CC(=O)c1cccc(NC(=O)C2CCN(C(=O)CCl)CC2)c1

LON-WEI-120e5cf5-19
0.198

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CN(CC(=O)C1CCCN1C(=O)c1ccccc1)C(=O)CCl

GIA-UNK-d2defdc3-9
0.198

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CC(=O)c1ccc(NC(=O)C2CCN(C(=O)CCl)CC2)cc1

LON-WEI-120e5cf5-10
0.198

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CC(=O)Nc1ccc(C2CCN(C(=O)CCl)CO2)cc1

NIM-UNI-43fe0159-7
0.198

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CC(=O)[C@@H]1C2C[C@@](CC(N)=O)(CN2C(=O)CCl)N1C(C)=O

MAK-UNK-ec98eaf6-31
0.198

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CC(C)(C)c1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)N2CCNCC2)c2cccnc2)cc1

ALP-POS-84f19ead-4
0.196

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O=C(CCl)N(c1ccc(F)cc1Cc1c[nH]cn1)C1C=CS(=O)(=O)C1

SAL-INS-1c7a5a55-10
0.196

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CC(=O)N1CCN(C(=O)CCl)C[C@@H]1c1cccnc1/C(C)=N/O

IAN-BAS-d38e7e67-1
0.196

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O=C(CCl)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2

MAR-TRE-6a44bbf2-14
0.196

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Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC(=O)CCl

MAR-TRE-6a44bbf2-63
0.196

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COC(=O)[C@H]1CN(C(=O)CCl)c2ccccc2O1

MAR-TRE-6a44bbf2-75
0.195

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O=C(CCl)N1CCC(C(=O)N2CONO2)CC1

MAK-UNK-704ed37c-8
0.195

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CC(=O)N(C(=O)CCl)c1cncc(N)c1

DAN-PUR-19f24f0c-2
0.195

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C=COCC1CN1CC(=O)N(CNS(=O)(=O)C1CCCCC1)Cc1cc(C)on1

ALI-DIA-59c2fdb0-2
0.194

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CCN(C(=O)CCl)c1ccccc1

SAD-SAT-d8079f6f-7
0.194

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Cc1ccc(NC(=O)C2CCN(C(=O)CCl)CC2)nc1

MAK-UNK-c97f7c8f-1
0.193

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O=C(CCl)CC1CNC(=O)N1c1cccnc1

NIM-UNI-0ea3b7bf-5
0.193

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O=C(Nc1ccccc1Br)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-16
0.193

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Cc1ccc(N(C(=O)CCl)C2C=NS(=O)(=O)C2)cc1C

MAK-UNK-942dcb71-2
0.193

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CC(=O)Sc1ccc(C2CCN(C(=O)CCl)CO2)cc1

NIM-UNI-43fe0159-11
0.193

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O=C(CCl)N1CCC(c2ccc(S)cc2)OC1

NIM-UNI-43fe0159-5
0.193

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CCOC(=O)CN(C)c1c[nH]nc1CCl

MAR-TRE-423310b6-80
0.193

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

VIR-GIT-7b3d3065-3
0.192

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

AAR-POS-0daf6b7e-19
0.192

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CC(=O)NCCc1c[nH]c2c(CC3CCN(C(=O)CCl)CC3)cc(F)cc12

NIR-THE-0d6461ce-2
0.192

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O=C(CCl)N1CCN(c2c(F)cc(N(C(=O)Cc3ccccc3F)c3ncccn3)cc2F)CC1

NIM-UNI-310206f0-24
0.192

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NCN(C(=O)CCl)c1ccc(F)cc1

MAK-UNK-e0fdfe28-1
0.192

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CC1CCN(C(=O)CCl)CC1

SAD-SAT-d8079f6f-4
0.191

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CC(NC(=O)CCl)C1=CC(Cl)=CC2CC=NC12

DAV-CRI-eab5efcb-6
0.191

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CC1CN(C(=O)CCl)CCN1Cc1ccc(Br)s1

JOH-UNI-27ac80fd-28
0.191

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CC(=O)NCc1ccc(C2CCN(C(=O)CCl)CO2)cc1

NIM-UNI-43fe0159-8
0.191

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CCC(=O)CCNC(=O)c1conc1CCl

MAR-TRE-a78003aa-37
0.190

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O=C(CCl)N(c1ccc(F)cc1)C1C=CS(=O)(=O)C1

AAR-POS-0daf6b7e-8
0.190

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COc1ccc(C2CC(c3ccco3)=NN2C(=O)CCl)cc1OC

JOH-MR_-42fa5481-9
0.190

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Cn1cnc(C#CC2(NC3CCN(C(=O)CCl)CC3)CCCCC2)c1

WAR-XCH-e55cba98-7
0.190

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CC(NC(=O)C1CCN(C(=O)CCl)CC1n1os1)(C(=O)O)c1ccccc1

YOI-UNK-12211982-4
0.190

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CC(NC(=O)C1CCN(C(=O)CCl)CC1n1os1)(C(=O)O)c1ccccc1

YOI-UNK-a533afbc-4
0.190

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O=C(CCl)N1CCN(C(=O)c2ccco2)CC1

MAR-TRE-6a44bbf2-61
0.190

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O=C(CCl)N1CCN(C(=O)c2ccco2)CC1

AAR-POS-d2a4d1df-29
0.190

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O=C(CCl)N1CCC(C(=O)N2CCNC2)CC1

MAK-UNK-704ed37c-1
0.190

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

MAK-UNK-72659d64-16
0.190

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Cc1nnc(C(NC(=O)c2cncnc2)C2CCN(C)CC2)o1

MAR-TRE-be9ff7d2-55
0.189

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CN(C)c1ccc(C(CNC(=O)C2CCN(C(=O)CCl)CC2)N(C)C)cc1

SAD-SAT-29425be4-19
0.189

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CC(C)Cc1ccc(C(NC(=O)C2CCN(C(=O)CCl)CC2)C(C)C)cc1

SAD-SAT-29425be4-13
0.189

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CN(c1ccc(C#N)cn1)C1CCN(C(=O)CCl)CC1

VIK-SYN-9a3d118a-8
0.189

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CC(=O)OCc1ccc(C2CCN(C(=O)CCl)CO2)cc1

NIM-UNI-43fe0159-10
0.189

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CCOC(=O)CN(C(=O)CCl)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-27
0.188

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CC(C)c1coc(N2CCN(C(=O)CCl)CC2)n1

VIK-SYN-bf9c9ac8-6
0.188

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CC(C)c1coc(N2CCN(C(=O)CCl)CC2)n1

VIK-SYN-9a3d118a-2
0.188

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CN(C(=O)C1CCN(C(=O)CCl)CC1)c1ccccc1

LON-WEI-120e5cf5-5
0.188

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CCOC(=O)CN(C(C)=O)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-82
0.188

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NCc1ccc(C2CCN(C(=O)CCl)CO2)cc1

NIM-UNI-43fe0159-2
0.188

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CC(C)N(Cc1ccc(-c2ccccc2)s1)C(=O)C1CCN(C(=O)CCl)CC1

SAD-SAT-29425be4-16
0.188

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COc1ccc(-c2nc3ccc(NC(=O)C4CCN(Cc5ccc(C(F)(F)F)cc5)CC4)cc3o2)cc1

DRA-CSI-0a78d9ba-4
0.188

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CC(=O)N(CC(N)=O)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-92
0.188

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O=C(CCl)N1CCC(C(=O)N2CCNO2)CC1

MAK-UNK-704ed37c-5
0.188

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CCC1N=CNC1=O

MAK-UNK-4b073b5c-13
0.188

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CC(C)(C)c1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)N2CCCCC2)c2cccnc2)cc1

ALP-POS-84f19ead-1
0.187

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CN(C)C(=O)CNC(=O)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(C(C)(C)C)cc1

ALP-POS-88a7a97e-10
0.187

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CN(C)CCNC(=O)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(C(C)(C)C)cc1

ALP-POS-88a7a97e-22
0.187

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COc1ccc(OC)c([C@H]2CCCN2C(=O)CCl)c1

MAR-TRE-6a44bbf2-82
0.187

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CN(C)Cc1ccc([C@H]2CN(C(=O)CCl)CCO2)cc1

JOK-SYG-8934678c-1
0.187

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CC(=O)SCc1ccc(C2CCN(C(=O)CCl)CO2)cc1

NIM-UNI-43fe0159-12
0.187

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CN1CCC(C(c2ccccc2)N2CCN(C(=O)CCl)CC2)CC1

GIA-UNK-20b63697-5
0.187

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COc1ccc(C2CC(c3cncn3C)=NN2C(=O)CCl)cc1OC

JOH-MR_-42fa5481-13
0.186

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Discussion:

Contributor: Yoishik Rakshit - Fri, 05 Jun 2020 09:32:19 +0000