Molecule Details

LH_-UNK-b5bf7f01-1 View Submission
CC(C)(CNC1CCC2(CC1)OOC1(/C=C\C=C/C=C\C1)O2)NC(=O)O
Molecular Properties
SMILES:
CC(C)(CNC1CCC2(CC1)OOC1(/C=C\C=C/C=C\C1)O2)NC(=O)O
MW: 364.2
Fraction sp3: 0.63
HBA: 5
HBD: 3
Rotatable Bonds: 4
TPSA: 89.05
cLogP: 3.01
Covalent Warhead: ✗
Covalent Fragment: ✗

Peroxides

carbamate include di-substitued N

43

Long aliphatic chain

peroxide

Cc1cc(CN(C)C(=O)N2CCC(NC(=O)c3ccccc3)CC2)no1

SIM-SYN-7db9eb24-2
0.206

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

YOI-UNK-12211982-4
0.206

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

YOI-UNK-a533afbc-4
0.206

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CC(C)N(C)C(=O)C1CCN(C(=O)CCl)CC1CC1C=CC=[SH]1

DAV-CRI-7ebcceed-1
0.189

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Cc1ncc2c(n1)C1(CCCN(CC(=O)N3CCOCC3)C1)CC2

MAR-TRE-dab8f6ea-20
0.188

View
Cc1cc(CN(C)C(=O)NC2CC2)no1

AAR-POS-d2a4d1df-9
0.187

View
O=C(NC1CCN(C(=O)CCl)CC1)c1ccccc1

AAR-POS-0daf6b7e-5
0.185

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Cc1cccc(C(C)(C)CNC(=O)C2CCN(C(=O)CCl)CC2)c1

SAD-SAT-29425be4-20
0.184

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

THO-SYG-f9b2970d-8
0.184

View
Cc1cc(CN(C(=O)Cc2cccc(Cl)c2)C(=O)NC2CC2)no1

TRY-UNI-9f475305-7
0.183

View
O=C(CC(=O)N1CCOCC1)NC1CCCCC1

GIA-UNK-3f36037a-1
0.182

View
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)C[C@H]2C(=O)NC2CCCCC2)cc1

DAN-MCD-881986d8-1
0.179

View
O=C(NC1CCN(C(=O)CCl)CC1NCc1ccccc1)c1ccccc1

SIM-SYN-7db9eb24-1
0.178

View
CC(C)(C)NC(=O)[C@@H]1CN(C(=O)CCl)CCN1Cc1cccc(Cl)c1

DAN-LON-a5fc619e-7
0.178

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

TRY-UNI-9f475305-6
0.177

View
Cc1ccc(S(=O)(=O)N2CCC(NC(=O)N(C)Cc3cc(C)on3)CC2)cc1

SIM-SYN-3099a863-1
0.176

View
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)C[C@H]2C(=O)NCc2ccccc2)cc1

DAN-MCD-1c3944e2-1
0.175

View
Cc1cc(CN(C(=O)NC2CC2)C2(C)C(O)CCCN2Cc2ccccc2)no1

IFT-SAT-023cfffe-5
0.175

View
CN(C)c1ncc2c(n1)C1(CCCN(CC(=O)N3CCOCC3)C1)CC2

MAR-TRE-dab8f6ea-16
0.174

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O=C(CCc1ccccc1)NC1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-9
0.173

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COCC(=O)N1CCC(NC(=O)c2cncnc2)CC1

MAR-TRE-e82e6c98-65
0.172

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CN(C(=O)C1CC2CC1CN2C(=O)CCl)c1ccccc1

MAK-UNK-3e0761f8-8
0.172

View
CC(C)(C)OC(=O)Cc1cccc(CNC(=O)C2CCN(C(=O)CCl)CC2)c1

SAD-SAT-29425be4-9
0.171

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Cc1cccc(COc2c(C)cc(CN(C)C(=O)C3CCN(C(=O)CCl)CC3)cc2C)c1

SAD-SAT-29425be4-18
0.171

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CCC(C)CC(=O)N1CCCC(NC(=O)Cn2c(C)cc(C)nc2=O)CC1

BAR-COM-0f94fc3d-5
0.171

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Cc1cc(C)nc(NC2CC3CC2CN3C(=O)CCl)n1

MAK-UNK-ec98eaf6-43
0.170

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COc1cc(Cl)c(NC(=O)[C@@H]2C[C@]23CCOc2ccccc23)cc1C

UNK-UNK-2ede4078-47
0.169

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Cc1cc(C)nc(NC2CCN(C(=O)CCl)CC2)n1

GIA-UNK-a79af1bc-1
0.168

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CC(C)(C)OC(=O)C(C)(NC(=O)C1CCN(C(=O)CCl)CC1)c1ccccc1

SAD-SAT-29425be4-23
0.168

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Cc1cccc(CN2CCN(C(=O)CCl)C[C@H]2CC(N)=O)c1

STU-CHA-0be58c98-1
0.168

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CC(=O)CN(Cc1noc(C)c1C)C(=O)NC1CC1

SAD-SAT-cefd50cc-2
0.167

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Cc1nccc(N2CCCn3nc(CCC(=O)N4CCOCC4)cc3C2)n1

MAR-TRE-dab8f6ea-42
0.167

View
COC(=O)NCC(=O)N1CCC(N(C)C(=O)CN(C)C(C)=O)C1

WIL-UNI-1faa9b10-40
0.167

View
CC(C)(C)c1ccc(CNC(=O)C2CCN(C(=O)CCl)CC2)s1

SAD-SAT-29425be4-14
0.167

View
Cc1ccc(S(=O)(=O)NC2CC3CC2CN3C(=O)CCl)cc1

MAK-UNK-df1a028e-5
0.167

View
CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1

SHA-THE-408e7524-8
0.167

View
Cc1cc(CN(CC2C(O)CCCN2Cc2ccccc2)C(=O)NC2CC2)no1

IFT-SAT-023cfffe-2
0.167

View
CC(=O)NC(C(=O)N1CCCC1C(=O)Nc1cccnc1)c1ccccc1

MAR-TRE-2fd8122f-16
0.167

View
CC(C)(CNC(=O)C1CCN(C(=O)CCl)CC1)c1coc(-c2ccccc2)n1

SAD-SAT-29425be4-4
0.165

View
C[C@@H](CNC(=O)NCc1ccccc1NC(=O)NC1CC1)c1ccccc1

AAR-UNI-c25c2f1e-38
0.165

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C=CCOc1ccc(CN(C(=O)C2CCN(C(=O)CCl)CC2)C(C)(C)C)cc1

SAD-SAT-29425be4-11
0.165

View
Cc1cccc(CC2CCN(C(=O)CCl)C(C(=O)O)C2)c1

MAK-UNK-af83ef51-5
0.165

View
O=C(CCl)N1CCC(NC2(C#CC3CCCCC3)CCCCC2)CC1

WAR-XCH-b0339bbe-7
0.165

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

NIM-UNI-43fe0159-7
0.165

View
O=C(CCl)N1CCN(C2(c3ccc(Br)s3)CCO2)CC1

JOH-UNI-27ac80fd-33
0.165

View
C[C@H](C1=C(O)CC(O)=C1)C1(C(=O)O)CC=C(O)CC1C(=O)O

JON-UIO-cc955e79-6
0.165

View
Cc1ccc(S(=O)(=O)NC2CCN(C(=O)CCl)CC2)cc1

WAR-XCH-79d12f6e-4
0.165

View
CNC(=O)N[C@H]1CCOC(N)(CO)O1

JON-UIO-cc955e79-4
0.165

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

UNK-CYC-68f84b31-22
0.164

View
CC(C)N(C)C(=O)[C@H]1CCN(C(=O)CCl)C[C@@H]1CC(=O)Nc1cccnc1

THO-SYG-f9b2970d-6
0.164

View
CCc1nocc1NC(=O)[C@H]1COc2cc(F)ccc2C1

JAG-UCB-c61058a9-42
0.164

View
Cc1cccc(NC2CCN(C(=O)CCl)CC2)c1

NIR-THE-0d6461ce-1
0.163

View
Cc1cc(Cl)cc(NC2CCN(C(=O)CCl)CC2)c1

NIR-THE-0d6461ce-9
0.163

View
CN(CN1CCC(O)CC1)CN1CCN(C(=O)CCl)CC1

MAK-UNK-e4a48a85-14
0.163

View
CC(C)(C)C(=O)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-12
0.163

View
CC(=O)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-2
0.163

View
C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NC1CCN(C)CC1)c1cccnc1

ERI-UCB-fbdd3ea1-8
0.163

View
CCNc1ccc(NCc2cnc(C)c(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-af83ef51-27
0.162

View
N#Cc1cccc(CCc2ccnc(C3CCCN(C(=O)CCl)C3)c2)c1

WAR-XCH-bdd24732-19
0.162

View
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)C[C@H]2C(=O)NCCc2ccccc2)cc1

DAN-MCD-34fd4f29-1
0.162

View
CC(=O)N(C[C@H]1C[C@@H](C(=O)N(C)C(C)C)CCN1C(=O)CCl)c1cccnc1

THO-SYG-f9b2970d-7
0.162

View
O=C(CCl)NC1CC1

MAK-UNK-f983951f-25
0.162

View
CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1CCCC1C(=O)O

AAR-POS-fca48359-3
0.162

View
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O

DAV-UNI-bdcebb58-1
0.162

View
CC(=O)Nc1ccc(CN2CCC(NC(=O)c3cncnc3)CC2)cc1

MAR-TRE-a9136c7b-89
0.162

View
CC(=O)Nc1cnccc1NCC(=O)C(=O)NC1CCCCC1

MAK-UNK-f2409524-20
0.162

View
O=C(NC1CCOC2(CCS(=O)(=O)CC2)C1)c1cncnc1

MAR-TRE-e82e6c98-99
0.162

View
CS(=O)(=O)N(CCc1ccccc1)CC1CCN(C(=O)CCl)CC1

DUN-NEW-f8ce3686-25
0.162

View
Cc1nc(C2CC2)oc1C(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

ALP-POS-305f6ec3-7
0.162

View
CN(C(=O)Cc1cccc(Cl)c1)[C@H]1CCOC1

PET-UNK-f92d7c0c-3
0.162

View
O=C(NC1CC2CC1CN2C(=O)CCl)c1ccccc1

MAK-UNK-3f402c2b-18
0.162

View
COC(=O)C1(CO)CCOc2ccc(Cl)cc21

EDG-MED-21720aac-5
0.162

View
CC(C)(NC(=O)c1cncnc1)C(=O)NC1CCC(O)CC1

MAR-TRE-c317dd82-82
0.162

View
C[C@@H](NC(=O)N1CCCCCO1)[C@@H]1CCOC1

RAF-POL-950dada1-10
0.162

View
Cc1c(N)cncc1NC(=O)C(C)C1CCCCC1

TRY-UNI-714a760b-13
0.162

View
CN(Cc1cc(CCNC(=O)c2ccccc2F)ccn1)C(=O)NC1CC1

ASH-UNK-40b46b30-4
0.161

View
N#CC1CCCN(C(=O)CCl)C1

MAK-UNK-6c8f5f75-2
0.161

View
CC(C)(C)c1ccc(S(=O)(=O)CCNC(=O)C2CCN(C(=O)CCl)CC2)cc1

SAD-SAT-29425be4-6
0.160

View
COC(=O)C1CC(Cc2cccc(C)c2)CCN1C(=O)CCl

MAK-UNK-af83ef51-9
0.160

View
CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)c3cncnc3)CC2)cc1

MAR-TRE-a9136c7b-64
0.160

View
Cc1cccc(N(c2cccc(N)c2)C2CCN(C(=O)CCl)CC2)c1

MED-COV-4280ac29-4
0.160

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

NIM-UNI-43fe0159-8
0.160

View
O=C(CN(Cc1cccnc1)C(=O)NC1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCOCC1

SCO-CSI-e30c12ee-1
0.160

View
Cc1cc(CN(CC(=O)N2CCN(C)c3ccc(S(N)(=O)=O)cc32)C(=O)NC2CC2)no1

FRA-DIA-3f9ae552-1
0.160

View
CCN(CC(C)(C)F)C(=O)C1CCN(C(=O)CCl)CC1C

YOI-UNK-a533afbc-5
0.160

View
CCN(CC(C)(C)F)C(=O)C1CCN(C(=O)CCl)CC1C

YOI-UNK-12211982-5
0.160

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C=C1C(C(C)CC/C=C(/C)C(=O)O)CCC2(C)C3=C(CC12)C1(C)CCC(=O)C(C)(C)C1CC3

ZHA-UNK-6154d07a-5
0.160

View
Cc1nn(C)c2ncc(NC(=O)C3Cc4cc(Cl)ccc4O3)cc12

UNK-UNK-2ede4078-73
0.160

View
CC(C)(CNC(=O)c1conc1CCl)C(=O)O

MAR-TRE-a78003aa-32
0.160

View
CC(=O)N(C(=O)NC1CC1)C1=CNCC=C1C

SEL-UNI-8426c22c-3
0.160

View
CCC(=O)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-19
0.160

View
CC(C)N(C)C(=O)C1CC2CC1CN2C(=O)CCl

MAK-UNK-3f402c2b-28
0.160

View
CN(C(=O)C1CCN(C(=O)CCl)CC1)C1(CNC(=O)OC(C)(C)C)CCOC1

SAD-SAT-29425be4-2
0.159

View
Cc1cc(CN(C(=O)NC2CC2)C2CCC(CN3CCCc4ccc(S(N)(=O)=O)cc43)CC2)no1

DAR-DIA-37454fd7-2
0.159

View
Cc1noc2ncc(NC(=O)[C@@H]3CC[C@H](CN)O3)cc12

MAR-TRE-7f7bb9f0-64
0.159

View
O=C(CCl)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-13
0.158

View
O=C(NC1CCCCC1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-7eba3d41-1
0.158

View
CC(C)(C)c1ccc(N(C(=O)c2ccco2)[C@@]2(C(=O)NCCc3cccc(F)c3)CCc3ccncc32)cc1

MIC-UNK-8849923c-1
0.158

View
C/C1=C/C(=O)OC[C@]23CCC(C(=O)O)=C[C@H]2O[C@@H]2C[C@@H](OC(=O)/C=C\C=C/C(=O)OCC1)[C@@]3(C)[C@]21CO1

JUR-SOU-0920801e-8
0.157

View
Cc1cc(CN(CC(=O)c2cc(C#N)cc3c2N=C(S(N)(=O)=O)C3)C(=O)NC2CC2)no1

FRA-DIA-3f9ae552-3
0.157

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Discussion:

Contributor: lh - Fri, 21 Aug 2020 08:04:42 +0000