Molecule Details

ERI-WAB-212bafa6-1 View Submission
CC(=O)CCc1ccccc1CC(=O)c1ccccc1
Molecular Properties
SMILES:
CC(=O)CCc1ccccc1CC(=O)c1ccccc1
MW: 266.34
Fraction sp3: 0.22
HBA: 2
HBD: 0
Rotatable Bonds: 6
TPSA: 34.14
cLogP: 3.6336
Covalent Warhead: ✗
Covalent Fragment: ✗

Ketones

aliphatic ketone not ring and not di-carbonyl

Ketone

CCC(=N)N

AAR-POS-d2a4d1df-17

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O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11

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CC(C)CCc1ccccc1CC(=O)c1ccccc1

ERI-WAB-212bafa6-2
0.660

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N=C(N)Cc1cnccc1CC(=O)c1ccccc1

ERI-WAB-56c49854-1
0.410

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CC(Br)NC(=O)Nc1ccccc1

MAX-MCD-16e3709a-1
0.281

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O=C(Nc1ccccc1)c1ccccc1

CHR-SOS-7098f804-9
0.273

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CS(=O)(=O)NCCc1ccccc1CC(=N)N

MAK-UNK-27459e11-7
0.270

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CC(=O)S(=O)(=O)CCC(=O)NC(=O)C(=O)c1ccccc1

WIL-LEE-364b6ea8-16
0.265

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O=C(CCCc1nc(O)oc1CCl)c1ccccc1

MAR-TRE-8a25d817-52
0.264

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CC(=O)NCCc1ccccc1

ANT-DIA-b7f58f21-4
0.263

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COC(=O)CCc1ccccc1CNC(=O)c1cncnc1

MAR-TRE-92684b97-54
0.250

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CC(=O)Nc1cnccc1-c1ccncc1NC(=O)Nc1ccccc1

MAK-UNK-129dcd6f-6
0.250

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O=C(COCc1cccc2c1NCC2)c1ccccc1

KEW-UNK-0d9f198e-1
0.247

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COc1cc(C[C@@H](NC(=O)c2ccccc2)C(=O)O)ccc1O

MAR-TRE-e86a56b5-41
0.247

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

AAR-UNI-c25c2f1e-30
0.243

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CN(CCc1ccccc1)C(=O)CCNC(=O)Nc1ccccc1

AAR-UNI-c25c2f1e-100
0.240

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O=C(CCNC(=O)c1conc1CCl)c1ccccc1

MAR-TRE-a78003aa-29
0.237

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

SAD-SAT-d8079f6f-10
0.233

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CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1

NIC-BIO-3276ca7f-7
0.232

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O=C(CCCNC(=O)NCc1ccccc1Cl)Nc1ccccc1

AAR-UNI-c25c2f1e-71
0.231

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O=C(Nc1ccccc1)c1cccc(Cl)c1

CHR-SOS-7098f804-8
0.231

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CC(=O)NCCc1c[nH]c2ccccc12

SAN-PRS-3c4a6997-2
0.229

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O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccccc1

DAV-IMP-59dd6621-10
0.229

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NCC(CC(=O)O)c1ccccc1

VLA-UNK-b5cf542b-1
0.228

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

AAR-UNI-c25c2f1e-16
0.227

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CNC(=O)OC1CCN(C(=O)c2ccccc2)CC1

GIA-UNK-595fac82-2
0.225

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Cc1c(N)cncc1NC(=O)Nc1ccccc1

TRY-UNI-714a760b-8
0.225

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CCc1nc(SCC(=O)c2ccccc2)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-40
0.225

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

PET-SGC-0f1d26ed-2
0.224

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

AAR-UNI-c25c2f1e-75
0.222

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O=C(Nc1ccccc1)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-66
0.222

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Cc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2)c(C)c1

WAR-XCH-79d12f6e-1
0.222

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Cc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2)c(C)c1

WAR-XCH-b0339bbe-12
0.222

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CC(=O)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-2
0.222

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CC(=O)N[C@@H](Cc1c[nH]c2ncccc12)C(=O)NCc1ccccc1

NIC-BIO-3276ca7f-4
0.221

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O=C(NCc1ccccc1)NCc1cccc(NC(=O)c2ccccc2)c1

AAR-UNI-c25c2f1e-2
0.221

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O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1

AAR-UNI-c25c2f1e-65
0.221

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O=C(NCc1cccc(NC(=O)c2ccccc2)c1)Nc1ccccc1

AAR-UNI-c25c2f1e-82
0.221

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CC(=O)N[C@@H](Cc1c[nH]c2cccc(OC(C)=O)c12)C(=O)NCc1ccccc1

NIC-BIO-b40446ce-2
0.220

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CC(=O)Nc1cnccc1-c1ccc(NC(=O)Nc2ccccc2)cn1

MAK-UNK-129dcd6f-8
0.220

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CSC(=O)[C@H](NCC(=O)CCc1ccccc1)[C@@H](C)O

LAU-FAC-8471e121-1
0.219

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Cc1cc(C(=O)c2ccccc2)c(NC(=O)c2ccco2)s1

MAR-LAB-ff9967db-35
0.218

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

AAR-UNI-c25c2f1e-33
0.218

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O=C(CCl)N(Cc1ccccc1Cl)c1ccccc1

MAR-LAB-ca4662a6-3
0.217

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O=C(/C=C/c1ccccc1)c1ccccc1

DAV-IMP-59dd6621-12
0.217

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O=C(CCl)N1CCN(C(=O)c2ccccc2)CC1

MAK-UNK-987948f6-2
0.215

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CCOC(=O)/C(=C/c1cccc(OC)c1)C(=O)c1ccccc1

DAV-IMP-59dd6621-3
0.215

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O=C(NC1CCCCC1NC(=O)c1ccncc1)c1ccccc1

GIA-UNK-d2defdc3-2
0.214

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Cc1ccncc1NC(=O)Nc1ccccc1

ALE-HEI-f28a35b5-1
0.214

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Cc1ccncc1NC(=O)Nc1ccccc1

TRY-UNI-714a760b-4
0.214

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CC(C)(C)CC(=O)C(C#N)C(=O)Nc1ccccc1

JOH-UNI-c7afdb96-12
0.214

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O=C(Nc1ccccc1)Nc1c[nH]c2ncc(CNC(=O)c3ccccc3)cc12

NIC-UNI-0cb6411b-1
0.213

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O=C(O)Cc1ccccc1CS(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-9d18ae8c-73
0.213

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CC(=O)N[C@H](C)CCc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

PET-UNK-b87f07d0-2
0.213

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CC(=O)N[C@H](C(=O)Nc1ccsc1)[C@@H](C)OCc1ccccc1

LAU-FAC-e2c8b4ad-1
0.212

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CCc1ccc2c(c1)c(CN(C)C)cn2C(=O)c1ccccc1

DAR-DIA-eace69ff-20
0.212

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CC(=O)C(Cc1ccccc1)NC(=O)CCl

MAK-UNK-f983951f-22
0.212

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O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccccc1

CHR-SOS-7098f804-6
0.212

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O=S(O)C(O)/C=C/CCc1ccccc1

JAY-JBL-db550ec5-2
0.212

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CC(=O)Nc1cnccc1-c1ncccc1NC(=O)Nc1ccccc1

MAK-UNK-129dcd6f-1
0.212

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COc1ccc(OC(=O)c2ccccc2)c(C(C)=O)c1

LYN-UNI-7bb260d6-12
0.211

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

AAR-POS-0daf6b7e-5
0.211

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NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1ccccc1

MAR-TRE-e86a56b5-69
0.211

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Cc1ncncc1NC(=O)Nc1ccccc1

HAN-NEW-5f56c3bc-1
0.211

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O=C(CCl)Nc1ccccc1

SAD-SAT-6b5a89f0-8
0.211

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

MAK-UNK-942dcb71-8
0.211

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COc1cc(O)cc(OC)c1C[C@H](NC(=O)c1ccccc1)C(=O)O

MAR-TRE-e86a56b5-94
0.211

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CC(C)(CNC(=O)NCc1ccccc1-n1cccn1)c1ccccc1

AAR-UNI-c25c2f1e-80
0.209

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CCCC(=O)NC(CC)Cc1ccccc1

ALE-UNK-fca05062-6
0.209

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O=C(Nc1ccccc1)Nc1cncc2[nH]ccc12

SID-ELM-2583a2cd-8
0.208

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O=C(Nc1ccccc1)Nc1cncn2nccc12

SID-ELM-2583a2cd-22
0.208

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

AAR-UNI-c25c2f1e-53
0.207

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CC(C)(CNC(=O)NCc1ccccc1-n1ccnc1)c1ccccc1

AAR-UNI-c25c2f1e-43
0.207

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CS(=O)(=O)NCCc1ccccc1O

ANT-DIA-b7f58f21-3
0.206

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C/C(O)=C(/C#N)C(=O)Nc1ccccc1

JOH-SUS-bab12148-1
0.206

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O=C(Sc1cncc(Br)c1)c1ccccc1

JON-UIO-d041ac75-1
0.206

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COc1cc(C[C@@H](N)C(=O)O)ccc1O

MAR-TRE-e86a56b5-52
0.206

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CCCC(C)NC(=O)COc1ccccc1

ALE-UNK-fca05062-8
0.206

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O=C(Nc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1

WAR-XCH-79d12f6e-10
0.206

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CC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1

WIL-LEE-23e8b574-1
0.206

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O=C(Nc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1

WAR-XCH-b0339bbe-20
0.206

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CC(=O)NCCc1cccc2nccnc12

ANT-OPE-81f9835f-1
0.205

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COc1ccc2cccc(CCNC(C)=O)c2c1

JOH-MSK-ec639444-3
0.205

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CC(=O)N1CCN(C(c2ccccc2)N2CCC(O)CC2)CC1

WIL-LEE-23e8b574-5
0.205

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O=C(c1ccccc1)N1CCC(Nc2ccccc2)C1

ZAC-WAB-0847d168-1
0.205

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O=C(NCCc1ccccc1Cl)Nc1cccnc1

MAK-UNK-d1e89583-8
0.205

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CC(C)C(CNC(=O)Nc1cccnc1)Nc1ccccc1

SAD-SAT-689b7d5a-4
0.205

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NS(=O)(=O)CCc1ccccc1CN1CCN(C(=O)CCl)CC1

MIH-UNI-e573136b-5
0.205

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

BAR-COM-5694a99d-4
0.205

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CC(=O)NCCc1cn(CC(=O)N2CCOCC2)c2ccccc12

DUN-NEW-f8ce3686-13
0.205

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CC(=O)NC(Cc1ccc(O)c(S(=O)(=O)NCCc2ccccc2)c1)C(=O)NCC#CBr

MAK-UNK-c44f4be0-1
0.204

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CC(=O)NC(Cc1ccc(O)cc1S(=O)(=O)NCCc1ccccc1)C(=O)NCC#CBr

MAK-UNK-c44f4be0-2
0.204

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CN(C(=O)CCl)c1ccccc1

SAD-SAT-d8079f6f-8
0.203

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-63
0.203

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-fffca54f-96
0.203

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O=C(NC(=O)c1ccccc1)NC1CCCCC1

ZAC-WAB-b0242612-1
0.203

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O=C(Nc1ccccc1)NS(=O)(=O)c1c(F)cccc1F

WAR-XCH-79d12f6e-3
0.203

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CNc1cncc(NC(=O)Nc2ccccc2)c1

SID-ELM-2583a2cd-6
0.203

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C=CC(=O)N1CCN(C(C)CCc2ccccc2)CC1

MAK-UNK-10dfa458-9
0.203

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CC(=O)N[C@H](Cc1ccc2c(c1)OCO2)C(=O)O

MAR-TRE-e86a56b5-54
0.203

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CC(CCc1ccccc1)N1CCN(C(=O)CCl)CC1

MAK-UNK-af83ef51-2
0.203

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CN1CCC(C(=O)NC2CCCCC2NC(=O)c2ccccc2)CC1

GIA-UNK-d2defdc3-4
0.203

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Discussion:

Contributor: Eric Lakomek, Wabash College - Wed, 01 Apr 2020 03:18:52 +0000