Molecule Details

AAR-UNI-c25c2f1e-89 View Submission
Cc1cccc(C(=O)NCCCNC(=O)c2cccc(C)c2)c1
Molecular Properties
SMILES:
Cc1cccc(C(=O)NCCCNC(=O)c2cccc(C)c2)c1
MW: 310.17
Fraction sp3: 0.26
HBA: 2
HBD: 2
Rotatable Bonds: 6
TPSA: 58.2
cLogP: 2.85
Covalent Warhead: ✗
Covalent Fragment: ✗

Aliphatic long chain

Long aliphatic chain

Cc1cccc(C(=O)NCCNC(=O)Cc2c[nH]c3ccccc23)c1

AAR-UNI-c25c2f1e-29
0.435

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Cc1cccc(SCC(=O)NCCNC(=O)c2cccc(F)c2)c1

AAR-UNI-c25c2f1e-94
0.386

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O=C(NCCCNC(=O)c1cc(-c2ccccc2)[nH]n1)c1ccccc1

AAR-UNI-c25c2f1e-60
0.343

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Cc1cccc(NCC(=O)NCCCCl)c1

MAK-UNK-af83ef51-13
0.339

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

AAR-UNI-c25c2f1e-30
0.318

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O=C(NCCCNC(=O)C1CCCCC1)c1ccc2c(c1)CCCC2

AAR-UNI-c25c2f1e-95
0.315

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O=C(NCCCCNC(=O)N1CCc2ccccc2C1)c1cccc(F)c1

AAR-UNI-c25c2f1e-6
0.312

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Cc1cccc(Cn2c(=O)n(CCNC(=O)c3cccc(C#N)c3)c3ncccc32)c1

MAR-TRE-f6f5f473-41
0.308

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Cc1ccc(C(=O)NCCN2CCOCC2)cc1C

MAR-LAB-ca4662a6-5
0.308

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Cc1cccc(C(=O)Nc2c(C(=O)NCc3ccccn3)[nH]c3ccc(C)cc23)c1

MAT-POS-b5746674-68
0.306

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

RAF-POL-b61b4b25-9
0.303

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O=C(CNC(=O)NCCNC(=O)c1cccc(F)c1)Nc1ccccc1

AAR-UNI-c25c2f1e-39
0.297

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O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1nc2ccccc2[nH]1

AAR-UNI-c25c2f1e-57
0.296

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O=C(CCCNC(=O)c1cccc(F)c1)NCc1nc2ccccc2[nH]1

AAR-UNI-c25c2f1e-83
0.296

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Cc1cccc(C(=O)Oc2cncc(F)c2)c1

JON-UIO-56032f80-2
0.292

View
O=C(NCCCNC(=O)c1ccccc1)NCc1nc2ccccc2s1

AAR-UNI-c25c2f1e-20
0.289

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Cc1cccc(Nc2ccc(C(=O)CCl)cc2NS(C)(=O)=O)c1

NAU-LAT-f723e322-3
0.278

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Cc1cccc(N2CCN(C(=O)CCl)CC2)c1

SAD-SAT-5b1897b2-4
0.274

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CS(=O)(=O)NCCc1cccc(C(=N)N)c1

MAK-UNK-27459e11-15
0.274

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Cc1cccc(C2CN(C(=O)CCl)Cc3ccccc32)c1

NIR-THE-c331be7a-6
0.274

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Cc1cccc(NC(=O)Nc2cccc(CNC(=O)c3cncnc3)c2)c1

MAR-TRE-9d18ae8c-43
0.273

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Cc1cccc(C(CC(=O)O)NC(=O)c2cncnc2)c1

MAR-TRE-92684b97-86
0.271

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

SAD-SAT-29425be4-20
0.270

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

JOH-UNI-c7afdb96-13
0.269

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Cc1cccc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)c1

MAK-UNK-7c9d1431-15
0.269

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Cc1cccc(C(CCO)NC(=O)c2cncnc2)c1

MAR-TRE-92684b97-85
0.268

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COc1ccccc1OCCNC(=O)c1cc[nH]c(=O)c1

BEN-DND-7e92b6ca-1
0.268

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O=C(CCl)CNc1cncc(CCNC(=O)c2cccc(Cl)c2)c1

NIM-UNI-6eebfcd4-2
0.266

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

AAR-POS-d2a4d1df-24
0.266

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O=C(NCCCN1C(=O)c2ccccc2C1=O)c1cncnc1

MAR-TRE-8190bb11-96
0.265

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

NIR-THE-0d6461ce-1
0.265

View
O=C(NCCCCNC(=O)c1ccc(F)cc1)Nc1ccccc1

AAR-UNI-c25c2f1e-79
0.265

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COCCn1cc(CCNC(=O)c2cccc(Cl)c2)c2cccnc21

MAR-TRE-3159af1a-25
0.264

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CNC(=O)CNC(=O)c1cccc(NC(=O)c2cncnc2)c1

MAR-TRE-799db12b-39
0.264

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O=C(NCCNC(=O)c1cccc(F)c1)NCc1cc2ccccc2[nH]1

AAR-UNI-c25c2f1e-37
0.263

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O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1

AAR-UNI-c25c2f1e-87
0.263

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Cc1cccc(NC2C=NS(=O)(=O)C2)c1

MAK-UNK-942dcb71-11
0.262

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Cc1ncsc1CCCNC(=O)c1cncnc1

MAR-TRE-66ac689e-59
0.261

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COc1cc(C(=O)NCCc2nc(C)cc(=O)[nH]2)ccn1

MAR-TRE-c8530538-69
0.260

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Cc1cccc(NC(=O)NCCC(=O)NCc2ccccn2)c1

AAR-UNI-c25c2f1e-98
0.260

View
CS(=O)(=O)NCCc1cccc(C(=O)NC(Cc2ccc(O)cc2)C(=O)NCC#CBr)c1

MAK-UNK-c44f4be0-4
0.258

View
Cc1ccc(Cn2c(=O)n(CCNC(=O)c3cccc(C#N)c3)c3ncccc32)cc1

MAR-TRE-f6f5f473-42
0.258

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Cc1cccc(NC2C=CS(=O)(=O)C2)c1

MAK-UNK-752736de-6
0.258

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O=C(NCc1nncn1C1CC1)c1cccc(Cl)c1

NAU-LAT-e1818702-11
0.257

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CCC(CC)NC(=O)C(=O)NNC(=O)c1cccc(-n2nccc2C(F)(F)F)c1

UNK-CYC-68f84b31-45
0.256

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Cc1cccc(NC(=O)C(C#N)C(=O)C2CC2)c1

JOH-UNI-c7afdb96-8
0.254

View
O=C(O)Cc1cccc(C(=O)NC(=O)c2cncnc2)c1

MAR-TRE-92684b97-66
0.254

View
O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1

AAR-UNI-c25c2f1e-46
0.254

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Cc1cccc(NC(=O)CNC(=O)c2cncnc2)c1C

MAR-TRE-9d18ae8c-48
0.254

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O=C(NCCCn1ccc(=O)[nH]c1=O)c1cncnc1

MAR-TRE-c317dd82-92
0.254

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O=C(CNC(=O)c1cccc(O)c1)NC(=O)c1cncnc1

MAR-TRE-66ac689e-28
0.254

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COc1ccc(Cl)cc1OCCNC(=O)c1cc[nH]c(=O)c1

BEN-DND-b89db3f2-4
0.253

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Cc1cccc(C(CNS(C)(=O)=O)N2CCN(C(=O)CCl)CC2)c1

SEL-UNI-cd366922-9
0.253

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CNCc1cc(-c2ccccc2F)n(CCCNC(=O)c2ccccc2)c1

MAK-UNK-0955449e-25
0.253

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Cc1nc(CCCNC(=O)c2cncnc2)sc1C(=O)O

MAR-TRE-e82e6c98-29
0.250

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CC(C)CC(=O)NCc1cccc(C(=O)Nc2cccc(C#N)c2)c1

AAR-UNI-c25c2f1e-74
0.250

View
Cc1cccc(NC(=O)Nc2cccnc2)c1

WAR-XCH-eb7b662f-6
0.250

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O=C(Nc1ccccc1)c1cccc(Cl)c1

CHR-SOS-7098f804-8
0.250

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Cc1cccc(C(O)/C=N/S(C)(=O)=O)c1

MAK-UNK-af83ef51-4
0.250

View
Cc1cccc(CC2CCN(C(=O)CCl)CC2)c1

MAK-UNK-af83ef51-6
0.250

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Cc1cccc(NC(=O)NCCC(=O)NCc2cccc3c2OCO3)c1

AAR-UNI-c25c2f1e-22
0.250

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

MAK-UNK-af83ef51-9
0.250

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CN1C(=O)C(=O)N(CCCNC(=O)c2cncnc2)C1=O

MAR-TRE-e82e6c98-26
0.250

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Cc1c(Cl)cccc1NC(=O)CNC(=O)c1cncnc1

MAR-TRE-a9136c7b-28
0.250

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O=C(NCc1cccc(C(=O)NCc2ccco2)c1)c1cncnc1

MAR-TRE-66ac689e-33
0.247

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CCOC(=O)C(C#N)C(=O)c1ccc(NC(=O)c2cccc(OC)c2)cc1

MAR-TRE-1c920f6f-90
0.247

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CCOC(=O)C1CC(Cc2cccc(C)c2)CCN1C(=O)CCl

MAK-UNK-af83ef51-7
0.247

View
COc1cc(CCCCNC(=O)c2cncnc2)cc(OC)c1O

MAR-TRE-4f781e27-58
0.247

View
Cc1cccc(CC(=O)Nc2cnccc2C#N)c1

ALP-POS-95b75b4d-9
0.247

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

JOH-UNI-c7afdb96-7
0.246

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

NEL-UNI-1464a899-6
0.246

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Cc1nc2ccccc2n(CCCNC(=O)c2cncnc2)c1=O

MAR-TRE-a9136c7b-23
0.244

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CC1(c2cccc(CNC(=O)c3cncnc3)c2)NC(=O)NC1=O

MAR-TRE-66ac689e-1
0.244

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CS(=O)(=O)Nc1cccc(C(=O)NCC(O)c2cccc(F)c2)c1

WIL-UNI-1faa9b10-7
0.244

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O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1

AAR-UNI-c25c2f1e-41
0.244

View
Cc1cccc(NC2CC3CC2CN3C(=O)CCl)c1

MAK-UNK-ec98eaf6-32
0.243

View
CCNC(=O)c1ccc(CNc2ccc(C(=O)NC)cc2)cc1

JON-UNI-4b544d07-6
0.242

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CCc1cnc2[nH]cc(CCNC(=O)c3ccccc3)c2c1

ROM-UNK-ef52a3c9-4
0.241

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Cc1cccc(N(c2ccc(N)s2)C2CCN(C(=O)CCl)CC2)c1

NIR-THE-0d6461ce-12
0.241

View
Cc1cccc(NC(=O)CN2C(=O)C(=O)c3ccccc32)c1

LOR-NOR-30067bb9-8
0.240

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

JOH-UNI-c7afdb96-6
0.239

View
O=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1cccc(Br)c1

MAR-UCB-195bc32d-53
0.239

View
Cc1cccc(CN2CC3CC2CN3C(=O)CCl)c1

MAK-UNK-3f402c2b-3
0.239

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Cc1cccc(CC2CC3CCC(C2)N3C(=O)CCl)c1

MAK-UNK-af83ef51-8
0.239

View
Cc1cccc([C@H](C)C(=O)Nc2ccn[nH]2)c1

JAG-UCB-cedd89ab-5
0.239

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CCOC(=O)C(C)NC(=O)C(C)NC(=O)c1cccc(-n2nccc2C(F)(F)F)c1

UNK-CYC-68f84b31-62
0.239

View
Cc1cccc(NC2CS(=O)(=O)C=N2)c1

MAK-UNK-942dcb71-12
0.238

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

NEL-UNI-1464a899-2
0.238

View
C=CC(=O)N1CCN(c2cccc(C)c2)CC1

AHN-SAT-02ef6d10-3
0.238

View
Cc1cccc(C(c2ccccc2)N2CCN(C(=O)CCl)CC2)c1

GIA-UNK-7337c2f3-8
0.236

View
C=CC(=O)N1CCC(Cc2cccc(C)c2)CC1

MAK-UNK-10dfa458-10
0.235

View
COCCn1cc(CC(=O)NCc2cccc(C)c2)c2cccnc21

MAR-TRE-3159af1a-4
0.235

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

NEL-UNI-1464a899-7
0.234

View
COCCCNc1oc(-c2cccc(C)c2)nc1C#N

MAR-TRE-0fda4e82-86
0.234

View
Cc1cccc(NC(=O)CSc2ncccc2C#N)c1

MAR-TRE-14ce9fd6-43
0.234

View
Cc1cccc(N(c2ccc(Cl)s2)C2CCN(C(=O)CCl)CC2)c1

NIR-THE-0d6461ce-11
0.234

View
Cc1cccc(COC(=O)c2cccc3c2NC(=O)C3=O)c1

LOR-NOR-30067bb9-2
0.234

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

MED-COV-4280ac29-4
0.234

View
CS(=O)(=O)NCCc1cccc(O)c1

ANT-DIA-b7f58f21-2
0.233

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

MED-COV-4280ac29-23
0.233

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Discussion:

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