Molecule Details

NEL-UNI-1464a899-2 View Submission
Cc1ccc(CCCNC(=O)CC(O)O)cc1
Molecular Properties
SMILES:
Cc1ccc(CCCNC(=O)CC(O)O)cc1
MW: 237.299
Fraction sp3: 0.46
HBA: 3
HBD: 3
Rotatable Bonds: 6
TPSA: 69.56
cLogP: 0.74462
Covalent Warhead: ✗
Covalent Fragment: ✗

non_ring_acetal

Aliphatic long chain

het-C-het not in ring

Long aliphatic chain

N#Cc1ccc(CNC(=O)N2CCOCC2)cc1

AAR-POS-d2a4d1df-21

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Cc1ccc(CCCNC(=O)CC(C)O)cc1

NEL-UNI-1464a899-7
0.771

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O=C(CC(O)O)NCCCc1ccc(CO)cc1

NEL-UNI-1464a899-1
0.694

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N#Cc1ccc(CCCNC(=O)CC(O)O)cc1

NEL-UNI-1464a899-3
0.642

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O=C(CC(O)O)NCCCc1ccccc1

NEL-UNI-1464a899-4
0.640

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CC(O)CC(=O)NCCCc1ccc(C#N)cc1

NEL-UNI-1464a899-8
0.508

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Cc1ccc(CC(=O)NCCCc2ccsc2)cc1

MAK-UNK-acefcb18-8
0.444

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CC(=O)CC(=O)NCCCc1ccc(CO)cc1

NEL-UNI-1464a899-6
0.439

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O=C(O)CC(=O)NCCCc1ccc(CO)cc1

NEL-UNI-1464a899-5
0.421

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

SAD-SAT-29425be4-15
0.316

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Cc1ccc(S(=O)(=O)NC(=O)CCl)cc1

MAR-TRE-6a44bbf2-48
0.288

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

SAD-SAT-65574d3f-4
0.288

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Cc1ccc(CSC(C)C)cc1

JOH-IMS-cc7b4c67-9
0.278

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CCCNC(=O)CCOc1ccc(C)cc1

MAK-UNK-5e88aa6a-1
0.273

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Cc1ccc(CCC(c2cccc(Cl)c2)N2CCN(C(=O)CCl)CC2)cc1

PAU-WEI-b9b69149-3
0.265

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Cc1ccc(CCC(c2cccc(Cl)c2)N2CC3CC2CN3C(=O)CCl)cc1

MAK-UNK-ec98eaf6-50
0.261

View
Cc1ccc(CC(=O)Nc2cnccc2C)cc1

JAN-GHE-83b26c96-11
0.261

View
NS(=O)(=O)c1ccc(CNC(=O)CCl)cc1

MAR-TRE-6a44bbf2-73
0.254

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NS(=O)(=O)c1ccc(CNC(=O)CCl)cc1

SAD-SAT-65574d3f-2
0.254

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CC(=O)N1CCN(CCCc2ccc(S(N)(=O)=O)cc2)CC1

WIL-LEE-23e8b574-7
0.254

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Cc1ccc(CN2CCCN(C(=O)CCl)CC2)cc1

MAK-UNK-7c9d1431-21
0.250

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Cc1ccc(SCC(=O)NCCCn2nc3ccccn3c2=O)cc1

AAR-UNI-c25c2f1e-85
0.250

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Cc1ccc(CCC(c2cccc(C#N)c2)N2CCN(C(=O)CCl)CC2)cc1

PAU-WEI-b9b69149-6
0.247

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Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

MAR-TRE-6a44bbf2-68
0.246

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Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

MAR-LAB-efb042c5-5
0.246

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Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

AAR-POS-d2a4d1df-27
0.246

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Cc1ccc(S(=O)(=O)NC(=O)CC#N)cc1

MAR-TRE-14ce9fd6-26
0.246

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CC(=O)NCc1ccc(S(N)(=O)=O)cc1

AAR-POS-0daf6b7e-45
0.246

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Cc1ccc(CCC(c2cccc(C#N)c2)N2CC3CC2CN3C(=O)CCl)cc1

MAK-UNK-ec98eaf6-53
0.245

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Cc1ccc(SCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1

AAR-UNI-c25c2f1e-63
0.244

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COCCNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1

MAT-POS-b5746674-59
0.244

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CC(=O)NCCc1ccc(CN2CCN(C(C)=O)CC2)cc1

WIL-LEE-23e8b574-2
0.243

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

AHN-SAT-de2502ba-8
0.242

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

AAR-POS-d2a4d1df-25
0.242

View
Cc1ccc(Cc2cnc(NC(=O)COc3ccc(C)cc3)s2)cc1

MAT-POS-b5746674-74
0.241

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Cc1ccc(S(=O)(=O)NC(=O)Cn2ccccc2=O)cc1

JAN-GHE-4287bd1a-2
0.240

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Cn1ccn(-c2ccc(CCCC(=O)O)cc2)c1=[Au+]Cl

MAR-TRE-4f39ef4a-27
0.240

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Cc1ccc(Cn2c(=O)n(CCNC(=O)Cc3ccccc3Cl)c3ncccc32)cc1

MAR-TRE-f6f5f473-61
0.240

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C=CC(=O)NCCc1ccc(S(N)(=O)=O)cc1

SAD-SAT-1f400d17-7
0.239

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

MAR-TRE-14ce9fd6-78
0.239

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Cc1cccc(C(=O)NCCCNC(=O)c2cccc(C)c2)c1

AAR-UNI-c25c2f1e-89
0.238

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CC(=O)NCCc1c[nH]c2c(C(CCc3ccc(C)cc3)N3CCN(C(=O)CCl)CC3)cccc12

PAU-WEI-b9b69149-8
0.238

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CC(=O)NCCc1ccccc1

ANT-DIA-b7f58f21-4
0.237

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Cc1ccc(CC(=O)Nc2cncc3ccccc23)cc1

RAL-THA-2d450e86-3
0.237

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Cc1ccc(NC(=O)CN2CCN(C(=O)CCl)CC2)cc1

MAR-TRE-6a44bbf2-12
0.236

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Cc1cccc(NCC(=O)NCCCCl)c1

MAK-UNK-af83ef51-13
0.236

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CCn1c(=O)c(=O)n(CC(=O)NCc2ccc(C)cc2)c2cccnc21

MAR-TRE-74c6519b-73
0.235

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CC(=O)NCc1ccc(S(=O)(=O)NC(=O)CCl)cc1

MAR-TRE-6a44bbf2-5
0.235

View
CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1

MAT-POS-b5746674-55
0.235

View
Cc1ccc(CC(=O)Nc2nc3c(s2)CN(S(=O)(=O)c2ccc(C)cc2)CC3)cc1

MAT-POS-b5746674-21
0.233

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CC(=O)SCCNC(=O)CNCCc1ccccc1

MAK-UNK-194150d3-12
0.233

View
Cc1cccc(C)c1OCC(=O)NCCc1ccccc1

ALE-UNK-fca05062-3
0.233

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Cc1ccc(CN2C(=O)CC[C@@H]2C(=O)Nc2ccc(N)nc2)cc1

MAR-TRE-74c6519b-29
0.233

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CC(C)c1ccc(CCC(=O)NCCC(=O)Nc2ccccc2)cc1

AAR-UNI-c25c2f1e-33
0.231

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O=C(CCC(=O)N1Cc2ccccc2Oc2ncccc21)NCCCc1ccccc1

MAR-TRE-f6f5f473-65
0.230

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

WAR-XCH-79d12f6e-4
0.230

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O=C(CN1C(=O)c2ccccc2C1=O)NCc1ccc(C(=O)O)cc1

MAR-TRE-fd17a9b8-91
0.230

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Cc1ccc(Cn2c(=O)n(CCNC(=O)Cc3cccc(Cl)c3)c3ncccc32)cc1

MAR-TRE-f6f5f473-93
0.229

View
Cc1ccc(OCC(=O)Nc2ncc(Cc3ccc(Br)cc3)s2)cc1

MAT-POS-b5746674-72
0.229

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Cc1ccc(NC(=O)C(C#N)C(=O)CC(C)C)cc1

JOH-UNI-c7afdb96-11
0.229

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Cc1ccc(CNC(=O)CCCN2C(=O)CSc3ncccc32)cc1

MAR-TRE-74c6519b-98
0.228

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

MAK-UNK-df1a028e-5
0.228

View
Cc1ccc(S(=O)(=O)NCC(=O)N2CCC(NS(N)(=O)=O)CC2)cc1

JAR-KUA-41bd5a3d-9
0.228

View
Cc1ccc(CNC(=O)Cn2c(=O)c(=O)n(Cc3ccc(C)cc3)c3ncccc32)cc1

MAR-TRE-f6f5f473-66
0.227

View
COc1ccc(CCC(=O)NCC#N)cc1

MAR-TRE-1c920f6f-59
0.227

View
Cc1ccc(S(=O)(=O)NCCNC(=O)N2CCN(S(=O)(=O)N3CCCC3)CC2)cc1

JAR-KUA-41bd5a3d-11
0.226

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

DAN-MCD-34fd4f29-1
0.226

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Cc1ccc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)cc1

AAR-POS-0daf6b7e-7
0.225

View
CC(=O)NCCc1c[nH]c2c(C(CCc3ccc(C)cc3)N3CC4CC3CN4C(=O)CCl)cccc12

MAK-UNK-ec98eaf6-55
0.224

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CCC(=O)NC(CCOc1ccc(C)cc1)N1CCC(O)CC1

MAK-UNK-acefcb18-16
0.222

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CCCCc1ccc(C(NC(=O)C2CCN(C(=O)CCl)CC2)C(C)C)cc1

SAD-SAT-29425be4-12
0.221

View
O=C(COc1ccccc1)NCCc1ccccc1

ALE-UNK-fca05062-4
0.221

View
Cc1ccc(CNC(=O)Cn2c(=O)n(-c3ccccc3)c3ncccc32)cc1

MAR-TRE-f6f5f473-34
0.220

View
CS(=O)(=O)NCCc1ccc(C(=N)N)cc1

MAK-UNK-27459e11-16
0.219

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Cc1ccc(CNC(=O)Cn2c(=O)c3nnc(C)n3c3ncccc32)cc1

MAR-TRE-74c6519b-6
0.217

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Cc1ccc(CNc2ncccc2NC(=O)CCN2C(=O)c3ccccc3C2=O)cc1

MAR-TRE-f6f5f473-27
0.217

View
Cc1ccc(NC(=S)NN2CCOCC2)cc1

MAR-LAB-ca4662a6-9
0.217

View
Cc1ccc(CNC(=O)c2ccccc2NC(=O)c2cncnc2)cc1

MAR-TRE-9d18ae8c-83
0.217

View
COc1ccc(C(=O)OCC(CCc2ccc(C)cc2)c2cccc3c2CC(=O)C3)cc1

KEW-UNK-a6a4efcf-1
0.216

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Cc1ccc(C(CC(=O)O)NC(=O)c2cncnc2)cc1

MAR-TRE-92684b97-56
0.216

View
Cc1nnn(NC(=O)Cc2cccc(Cl)c2)c1C

JAN-GHE-5a013bed-1
0.216

View
Cc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

BRU-THA-92256091-24
0.216

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CN(C)Cc1ccc(CNC(=O)CCl)cc1

MAK-UNK-f983951f-26
0.215

View
CS(=O)(=O)NCCc1ccc(CC(=N)N)cc1

MAK-UNK-27459e11-9
0.215

View
Cc1ccc(CNC(=O)Cn2c(=O)n(C3CCCC3)c3ncccc32)cc1

MAR-TRE-f6f5f473-43
0.215

View
Cc1ccc(C(Cc2cccc(Cl)c2)C(=O)Nn2nnc3ccccc32)cc1

ALP-POS-8ed8d9ec-15
0.215

View
O=C(NCCCc1ccccc1)c1ccc(Cn2c(=O)c(=O)[nH]c3cccnc32)cc1

MAR-TRE-f6f5f473-1
0.214

View
Cc1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-ced8ea4d-27
0.214

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Cc1nnc(NC(=O)Cc2cccc(Cl)c2)n1C

JAG-UCB-a3ef7265-15
0.213

View
Cc1ccc(CNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)cc1

MAR-TRE-74c6519b-30
0.213

View
Cc1ccc(Cn2c(=O)n(CCNC(=O)c3ccco3)c3ncccc32)cc1

MAR-TRE-74c6519b-59
0.213

View
COc1ccc(CCNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1

MAT-POS-b5746674-58
0.212

View
Cc1ccc(-c2nn(CCC#N)cc2CO)cc1

MAR-TRE-1c920f6f-79
0.211

View
Cc1ccc(Cn2c(=O)c(=O)n(CC(=O)NC3CC3)c3cccnc32)cc1

MAR-TRE-74c6519b-75
0.211

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CC(=O)NCCCc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

PET-UNK-b87f07d0-1
0.211

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Cn1ccn(C(CCCNC(=N)N)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-68
0.211

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Cc1ccc(C(c2ccccc2)N2CCN(C(=O)CCl)CC2)cc1

GIA-UNK-7337c2f3-7
0.211

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Cc1ccc(S(=O)(=O)N2CC3CC2CN3C(=O)CCl)cc1

MAK-UNK-3f402c2b-5
0.211

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Cc1cccc(CC(=O)NCc2nnn(C)n2)c1

RAF-POL-b61b4b25-9
0.211

View
O=C(O)CCCc1ccc(CNC(=O)c2cncnc2)cc1

MAR-TRE-9d18ae8c-89
0.211

View
Cc1ccc(CNC(=O)Cn2c(=O)n(C3CCCCC3)c3ncccc32)cc1

MAR-TRE-f6f5f473-88
0.211

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Discussion:

Contributor: Nelson Wedin, University of Minnesota - Wed, 25 Mar 2020 01:16:30 +0000