Molecule Details

AAR-UNI-c25c2f1e-14 View Submission
CCC(CC)[C@@H](O)CNC(=O)Nc1ccccc1SC1CCCC1
Molecular Properties
SMILES:
CCC(CC)[C@@H](O)CNC(=O)Nc1ccccc1SC1CCCC1
MW: 350.2
Fraction sp3: 0.63
HBA: 3
HBD: 3
Rotatable Bonds: 8
TPSA: 61.36
cLogP: 4.64
Covalent Warhead: ✗
Covalent Fragment: ✗

Long aliphatic chain

CSc1ccccc1NC(=O)CN(C)C(=O)CCl

MAR-TRE-6a44bbf2-98
0.293

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CC[C@@H](CNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1

AAR-UNI-c25c2f1e-75
0.286

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

AAR-UNI-c25c2f1e-38
0.258

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CCNC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-17
0.250

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CC(C)Cn1cc(NC(=O)NCC2CCCO2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-13
0.245

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CC(C)Cn1cc(NC(=O)NCC2CCCO2)c2ccccc2c1=O

LON-WEI-4d77710c-13
0.245

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C[C@@H](CNC(=O)Nc1cccc(NC(=O)C2CC2)c1)CN1CCCC1=O

AAR-UNI-c25c2f1e-93
0.242

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CN(C1CCCCC1)S(=O)(=O)c1ccccc1NC(=O)CCl

MAR-TRE-6a44bbf2-11
0.239

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CC1CN(Cc2ccccc2NC(=O)NCc2cnsc2)CC(C)O1

BAR-COM-4e090d3a-4
0.235

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CC(C)Cn1cc(NC(=O)NC2CCCCCC2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-27
0.235

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CC(C)Cn1cc(NC(=O)NC2CCCCCC2)c2ccccc2c1=O

LON-WEI-4d77710c-27
0.235

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O=C(NCCl)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-18
0.233

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Cc1cccc(NC(=O)C(C#N)C(=O)C2CCCC2)c1

JOH-UNI-c7afdb96-6
0.233

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NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1=O

AAR-UNI-c25c2f1e-15
0.232

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CCc1nc(SCC(=O)Nc2ccccc2Cl)[nH]c(=O)c1C#N

MAR-TRE-a3327163-92
0.230

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CCc1ccccc1NC(=O)COc1ccc(NC(=O)C2CC2)cn1

MAR-TRE-f6f5f473-87
0.230

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CCCN(CCC)CCNC(=O)Nc1cn(CC(C)C)c(=O)c2ccccc12

MAT-POS-2492181e-12
0.230

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CCc1ccccc1NC(=O)CNC(=O)CCl

MAR-TRE-6a44bbf2-97
0.229

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CC(=O)Nc1cnccc1CNC(=O)C(N)CNC(=O)NC1CCCCC1

MAK-UNK-f2409524-33
0.229

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CC(=O)Nc1cnccc1C(C)NCNC(=O)NC1CCCCC1

MAK-UNK-f2409524-18
0.228

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CC1CC(C)CN(C(=O)c2ccccc2NC(=O)NCc2ccoc2)C1

BAR-COM-4e090d3a-44
0.228

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CC(C)Cn1cc(NC(=O)NCCCN2CCCCC2C)c2ccccc2c1=O

MAT-POS-2492181e-10
0.227

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O=C(CSc1ccccc1NC(=O)CCl)NC(=O)c1cncnc1

MAR-TRE-4f781e27-57
0.227

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O=C(NCCNc1cc(N2CCOCC2)ncn1)Nc1ccccc1Cl

MAR-TRE-f5c2d31c-74
0.226

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CCC1CCN(c2cccc(NC(C)=O)c2)C1

MAK-UNK-c8c8f7e2-22
0.225

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Cc1cccc(NC(=O)C(C#N)C(=O)C2CCC2)c1

JOH-UNI-c7afdb96-7
0.225

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Cc1ccncc1NC(=O)CNC1(c2ccccc2)CCCCC1

WAR-XCH-e55cba98-11
0.224

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O=C(NCc1cncs1)Nc1cccc(N2CCOCC2)c1

BAR-COM-4e090d3a-58
0.222

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NC(=O)NCCCNC(=O)Nc1ccccc1N1CCc2ccccc21

AAR-UNI-c25c2f1e-92
0.222

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Cn1cc(NC(=O)NCCN(Cc2ccco2)C2CCCC2)c2ccccc2c1=O

MAT-POS-b5746674-35
0.221

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O=C(NCc1ccns1)Nc1cccc(CN2CCCC2=O)c1

BAR-COM-4e090d3a-61
0.221

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CC(C)Cn1cc(NC(=O)NCCc2ccc(Cl)cc2)c2ccccc2c1=O

LON-WEI-4d77710c-17
0.221

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CC(C)Cn1cc(NC(=O)NCCc2ccc(Cl)cc2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-17
0.221

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CC(C)Cn1cc(NC(=O)NCCc2ccc(Cl)cc2)c2ccccc2c1=O

MAT-POS-2492181e-4
0.221

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NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1

AAR-UNI-c25c2f1e-13
0.221

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CCNC(=O)Nc1ccc(OCC(=O)NC2CCCC2)nc1

MAR-TRE-3e4e6814-82
0.221

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CC[C@H](C(=O)Nc1cccnc1)[C@H](O)N(C)C

JOH-IMS-62aeb97d-2
0.221

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CC(=O)Nc1cnccc1Oc1ccccc1NCCNC(=O)NC1CCCCC1

MAK-UNK-f2409524-16
0.220

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CC(=O)Nc1cnccc1COC1CCCCC1CNC(=O)NC1CCCCC1

MAK-UNK-f2409524-32
0.220

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CCNc1ccc(C#N)cc1NC(=O)Nc1ccccc1

PET-SGC-0f1d26ed-2
0.220

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CC1CC(C)CN(C(=O)c2ccccc2NC(=O)NCc2ccncn2)C1

BAR-COM-4e090d3a-17
0.219

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CCCN(CCC)CCNC(=O)Nc1cn(C)c(=O)c2ccccc12

MAT-POS-2492181e-3
0.219

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CS(=O)(=O)NCC(C(=O)Nc1cccnc1)C1CCCCC1

ASH-UNK-40b46b30-13
0.219

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CC(=O)Nc1cccc(N2CCCC2N)c1

MAK-UNK-c8c8f7e2-21
0.218

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C[C@H](C(=O)Nc1cccnc1)C1CCCCC1

MED-UNK-e6e8ef8a-1
0.218

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CC(=O)Nc1cccc(NC(=O)NCc2ccccc2-n2nccc2C)c1

AAR-UNI-c25c2f1e-53
0.218

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CCC(C(=O)Nc1ccc(Cl)cc1)[C@@H]1CCC[C@H]1C(F)(F)F

JON-UNI-4b544d07-5
0.217

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CCc1ccccc1NC(=O)CN1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-27
0.217

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NC(=O)c1cccc(NC(=O)NCC(O)c2c(F)cccc2F)c1

WIL-UNI-1faa9b10-46
0.217

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CN1CCN(CCC(=O)Nc2cccnc2CNC(=O)NC2CCCC2)CC1

SIM-DEM-2843056b-6
0.217

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CC(C)Cn1cc(NC(=O)NCCN2CCC(C)CC2)c2ccccc2c1=O

MAT-POS-2492181e-7
0.217

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CC[C@H](C)C(=O)Nc1cccc(NC(=O)NCc2cccc(NC(N)=O)c2)c1

AAR-UNI-c25c2f1e-18
0.216

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CC(C)[C@H](O)CCc1ccccc1NC(=O)Nc1cccnc1

BAR-COM-5694a99d-4
0.216

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O=C(NCCCSc1nc2ccccc2s1)NC1CCCC1

AAR-UNI-c25c2f1e-69
0.216

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O=C(CSc1nccc(O)n1)Nc1ccccc1Cl

MAR-TRE-f5c2d31c-67
0.215

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CC[C@H](OC1CCCC1)C(=O)Nc1cnccc1O

MAR-TRE-74c6519b-57
0.215

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CCC(C)NC(=O)c1ccccc1NC(=O)c1cncnc1

MAR-TRE-799db12b-63
0.215

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Cc1ccncc1NC(=O)NC1(Oc2ccccc2)CCCCC1

CHR-SOS-1f323c23-1
0.214

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CC(=O)N[C@H](C(=O)NCC#CBr)[C@H](C)Oc1ccccc1NC(=O)C1CCN(C(=O)CCl)CC1

MAK-UNK-a7992eb3-6
0.214

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Cc1ccccc1NC(=O)NCC(=O)NCc1cc2c(s1)CCCC2

AAR-UNI-c25c2f1e-42
0.214

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CCc1nc(SC(C)C(=O)Nc2ccccc2Cl)[nH]c(=O)c1C#N

MAR-TRE-a3327163-75
0.214

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CC(C)Cn1cc(NC(=O)NCCC2=CCCCC2)c2ccccc2c1=O

LON-WEI-4d77710c-40
0.213

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CC(C)Cn1cc(NC(=O)NCCC2=CCCCC2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-40
0.213

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CCCSCC(=O)C(C#N)C(=O)Nc1ccccc1F

JOH-UNI-c7afdb96-9
0.213

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CC(=O)Nc1cccc(C2CCCC2=O)c1

MAK-UNK-c8c8f7e2-19
0.212

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O=C(CCl)Nc1ccccc1C(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-1e8f9e3c-4
0.212

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CC(C)Cn1cc(NC(=O)N2CCC3(CC2)OCCO3)c2ccccc2c1=O

MAT-POS-b5746674-104
0.212

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Cc1ccncc1NC(=O)C(C)C1CCCCC1

TRY-UNI-714a760b-16
0.211

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CC(=O)Nc1cccc(N2CCCC2OO)c1

MAK-UNK-c8c8f7e2-29
0.211

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COc1ccc(OC)c(CNC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)c1

LON-WEI-4d77710c-28
0.211

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COc1ccc(OC)c(CNC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)c1

LON-WEI-5e7d1b3e-28
0.211

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Cn1cc(NC(=O)NCCc2ccc(Cl)cc2)c2ccccc2c1=O

LON-WEI-4d77710c-52
0.210

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Cn1cc(NC(=O)NCCc2ccc(Cl)cc2)c2ccccc2c1=O

MAT-POS-2492181e-1
0.210

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Cn1cc(NC(=O)NCCc2ccc(Cl)cc2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-52
0.210

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CN(CC(=O)Nc1ccccc1Br)C(=O)CCl

MAT-POS-fa06b69f-8
0.209

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CN(CC(=O)Nc1ccccc1Br)C(=O)CCl

TAT-ENA-80bfd3e5-42
0.209

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CC(=O)Nc1cccc(N2CCCC2O)c1

MAK-UNK-c8c8f7e2-26
0.209

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CC(=O)Nc1cccc(N2CCCC2C)c1

MAK-UNK-7a704a63-12
0.209

View
CC(=O)Nc1cccc(N2CCCC2O)c1

MAK-UNK-7a704a63-13
0.209

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O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccccc1Sc1ncc([N+](=O)[O-])s1

LON-WEI-5e7d1b3e-69
0.209

View
O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccccc1Sc1ncc([N+](=O)[O-])s1

LON-WEI-4d77710c-69
0.209

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CC(C)Cn1cc(NC(=O)NCCCN2CCC(C)CC2)c2ccccc2c1=O

LON-WEI-4d77710c-60
0.209

View
CC(C)Cn1cc(NC(=O)NCCCN2CCC(C)CC2)c2ccccc2c1=O

MAT-POS-2492181e-6
0.209

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CC(C)Cn1cc(NC(=O)NCCCN2CCC(C)CC2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-60
0.209

View
CSC1CCCN1c1cccc(NC(C)=O)c1

MAK-UNK-7a704a63-15
0.209

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O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl

AAR-UNI-c25c2f1e-16
0.209

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CCNC(=O)c1cccc(NC(=O)NCCNC(=O)Nc2ccccc2)c1

AAR-UNI-c25c2f1e-30
0.209

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O=C(CC1CS(=O)(=O)C=N1)NCc1ccccc1Cl

MAK-UNK-942dcb71-8
0.209

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CC(=O)Nc1cccc(N2CCCC2CO)c1

MAK-UNK-c8c8f7e2-25
0.209

View
Cc1ccncc1NC(=O)NC1(Oc2ccccc2)CCC1

CHR-SOS-1f323c23-7
0.208

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Cc1ccncc1NC(=O)Nc1ccccc1CN1CCC(O)CC1

SAM-UNK-2684b532-8
0.208

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CC(=O)NCCC1CNc2c(CC(=O)Nc3ccccc3C)cccc21

WJF-WAB-5e8b96ca-1
0.208

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CC(C)Cn1cc(NC(=O)NCCN2CCOCC2)c2ccccc2c1=O

MAT-POS-2492181e-11
0.208

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CC(C)Cn1cc(NC(=O)NCCN2CCOCC2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-16
0.208

View
CC(C)Cn1cc(NC(=O)NCCN2CCOCC2)c2ccccc2c1=O

LON-WEI-4d77710c-16
0.208

View
CC(C)Cn1cc(NC(=O)NCCN2CCOCC2)c2ccccc2c1=O

MAT-POS-b5746674-109
0.208

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CC(C)NCc1ccccc1NC(=O)c1cncnc1

MAR-TRE-799db12b-74
0.207

View
C#CCNC(=O)c1ccccc1NC(=O)c1cncnc1

MAR-TRE-8190bb11-51
0.207

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Cc1ccncc1NC(=O)C(C#N)CC1CC1

MAT-POS-590ac91e-14
0.207

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CCNc1ccccc1CN1CCN(C(=O)CCl)CC1

SEL-UNI-cd366922-6
0.207

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Discussion:

Contributor: Aaron Frank, University of Michigan - Thu, 19 Aug 2021 16:50:34 +0000