Molecule Details

DAV-IMP-59dd6621-12 View Submission
O=C(/C=C/c1ccccc1)c1ccccc1
Molecular Properties
SMILES:
O=C(/C=C/c1ccccc1)c1ccccc1
MW: 208.26
Fraction sp3: 0.0
HBA: 1
HBD: 0
Rotatable Bonds: 3
TPSA: 17.07
cLogP: 3.5827
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-3405447576
MolPort: MolPort-000-513-959

Filter44_michael_acceptor2

Ketone

Dye 9

vinyl michael acceptor1

phenylethene

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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O=C(/C=C/c1ccccc1)Nc1ccc(/C=C/C(=O)c2ccccc2)cc1

AAR-POS-fca48359-2
0.640

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

DAV-IMP-59dd6621-10
0.540

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

DAV-IMP-59dd6621-11
0.471

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O=C(/C=C/c1cnc2ccccc2n1)c1ccccc1

DRV-DNY-ae159ed1-1
0.404

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CN(CCCCNC(=O)/C=C/c1ccccc1)CCCNC(=O)/C=C/c1ccccc1

MIC-FED-19b1f86d-4
0.379

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

MAK-UNK-7c9d1431-27
0.317

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

SAD-SAT-65574d3f-1
0.305

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

AHN-SAT-de2502ba-14
0.305

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

MAK-UNK-987948f6-2
0.296

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O=C(/C=C/c1ccccc1)N1CCN(S(=O)(=O)c2cccs2)CC1

BEN-DND-03ad4429-8
0.294

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O=C(CCNS(=O)(=O)/C=C/c1ccccc1)N1CCN(C(=O)c2ccccc2)CC1

TAT-ENA-80bfd3e5-11
0.292

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O=C(/C=C/c1ccccc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1

BEN-DND-03ad4429-4
0.286

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O=C(/C=C1\C(=O)N(C(=O)CCl)c2ccccc21)c1ccccc1

CHR-GRO-516f90f3-1
0.284

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O=C(/C=C/c1cnc2ccccc2n1)c1ccc(O)cc1

DRV-DNY-ae159ed1-11
0.281

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O=C(S)C1CCN(C(=O)c2ccccc2)CC1

GIA-UNK-5ec6c2b8-1
0.273

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O=C(Nc1ccccc1)c1ccccc1

CHR-SOS-7098f804-9
0.271

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N#Cc1ccc(C(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)cc1

TAT-ENA-80bfd3e5-2
0.264

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

DAV-IMP-59dd6621-3
0.261

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O=C(/C=C/c1cnc2ccccc2n1)c1ccncc1

DRV-DNY-ae159ed1-15
0.258

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C#CCN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1

TOB-UNK-c2aba166-4
0.254

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O=C(/C=C/c1cnc2ccccc2n1)c1ccc(Br)cc1

DRV-DNY-ae159ed1-4
0.254

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Cc1ccc(C(=O)/C=C/c2cnc3ccccc3n2)cc1

DRV-DNY-ae159ed1-6
0.254

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O=C(/C=C/c1cnc2ccccc2n1)c1ccc(F)cc1

DRV-DNY-ae159ed1-2
0.254

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O=C(/C=C/c1cnc2ccccc2n1)c1ccc(I)cc1

DRV-DNY-ae159ed1-5
0.254

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Nc1ccc(C(=O)/C=C/c2cnc3ccccc3n2)cc1

DRV-DNY-ae159ed1-13
0.254

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O=C(/C=C/c1cnc2ccccc2n1)c1ccc(Cl)cc1

DRV-DNY-ae159ed1-3
0.254

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COc1ccc(C(=O)/C=C/c2cnc3ccccc3n2)cc1

DRV-DNY-ae159ed1-7
0.246

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O=C(NCCN1CCN(C(=O)CCl)CC1)c1ccccc1

STE-KUL-2e0d2e88-1
0.246

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

AAR-POS-0daf6b7e-5
0.242

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

LYN-UNI-7bb260d6-12
0.242

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O=C(/C=C/c1cnc2ccccc2n1)c1ccc([N+](=O)[O-])cc1

DRV-DNY-ae159ed1-8
0.239

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CC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)/C=C/c1ccccc1)c1cc(C(C)(C)C)on1

ERI-UCB-fbdd3ea1-32
0.239

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O=C(/C=C/c1cnc2ccccc2n1)c1cccnc1

DRV-DNY-ae159ed1-16
0.235

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O=C(CCl)N1CCN(C(=O)Nc2ccccc2)CC1

AHN-SAT-de2502ba-7
0.233

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O=C(S)C1CCN(C(=O)Cc2ccccc2)CC1

GIA-UNK-5ec6c2b8-5
0.233

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

GIA-UNK-d2defdc3-4
0.229

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O=C(CCl)N1CCN(Cc2ccccc2)CC1

DRR-IMP-38dce17f-3
0.228

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O=C(CCl)N1CCN(Cc2ccccc2)CC1

MAK-UNK-7c9d1431-24
0.228

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COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)/C=C/c1ccc(O)cc1

SAL-UNI-60119594-10
0.227

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

SAD-SAT-d8079f6f-10
0.226

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

GIA-UNK-d2defdc3-2
0.226

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O=C(/C=C/c1cnc2ccccc2n1)c1cccc(O)c1

DRV-DNY-ae159ed1-12
0.225

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O=C(/C=C/c1cnc2ccccc2n1)c1cccc(Br)c1

DRV-DNY-ae159ed1-10
0.225

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O=C(CCl)Nc1ccccc1

SAD-SAT-6b5a89f0-8
0.224

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

CHR-SOS-7098f804-6
0.224

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Nc1cccc(C(=O)/C=C/c2cnc3ccccc3n2)c1

DRV-DNY-ae159ed1-14
0.222

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

ERI-WAB-56c49854-1
0.222

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O=C(/C=C/c1ccc(F)cc1)N[C@@H](COC(=O)c1ccccc1)C(=O)NC1CCCCC1

MAD-UNK-d7ec037c-3
0.221

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O=C(/C=C/c1ccc(F)cc1)N[C@@H](COC(=O)c1ccccc1)C(=O)NC1CCCCC1

MAD-UNK-3bd48932-1
0.221

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O=C(/C=C/c1ccc(F)cc1)N[C@H](COC(=O)c1ccccc1)C(=O)NC1CCCCC1

MAD-UNK-4169353f-1
0.221

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O=C(/C=C/c1ccc(F)cc1)N[C@H](COC(=O)c1ccccc1)C(=O)NC1CCCCC1

MAD-UNK-1cc096ab-1
0.221

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O=C(/C=C/c1ccc(F)cc1)N[C@H](COC(=O)c1ccccc1)C(=O)NC1CCCCC1

MAD-UNK-d7ec037c-1
0.221

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

MAK-UNK-3f402c2b-18
0.221

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

SIM-SYN-f15aaa3a-1
0.220

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NCC(CC(=O)O)c1ccccc1

VLA-UNK-b5cf542b-1
0.220

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O=C(CCl)N1CCN(CCCc2ccccc2)CC1

MAK-UNK-15efde89-1
0.219

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CC(=O)CCc1ccccc1CC(=O)c1ccccc1

ERI-WAB-212bafa6-1
0.217

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O=C(Sc1cncc(Br)c1)c1ccccc1

JON-UIO-d041ac75-1
0.217

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COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)CCl)CC2

MAR-TRE-6a44bbf2-99
0.216

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Oc1ccccc1

RAM-UNK-6a5d9687-1
0.216

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CN(C(=O)CCl)c1ccccc1

SAD-SAT-d8079f6f-8
0.216

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O=C(c1ccccc1)N1CCC(Nc2ccccc2)C1

ZAC-WAB-0847d168-1
0.215

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O=C(NC1C2CC(C1NCc1ccccc1)N(C(=O)CCl)C2)c1ccccc1

MAK-UNK-10799360-2
0.215

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O=C(NCc1cccc(C(F)(F)F)c1)c1ccc(NS(=O)(=O)/C=C/c2ccccc2)cc1

TAT-ENA-80bfd3e5-35
0.214

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CCOc1ccc(/C=C/C(=O)c2cc(C)cc(Br)c2O)cc1

DRR-SHR-2ae5ab8c-2
0.214

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C[C@H]1C[C@]2(OC(=O)/C=C/c3ccccc3)C(=O)/C(CO)=C\[C@@H]3[C@H](CC[C@@]4(C)O[C@@H]4[C@H]2[C@H]1O)C3(C)C

BRU-UNI-248b30bc-32
0.214

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CC(C)CCc1ccccc1CC(=O)c1ccccc1

ERI-WAB-212bafa6-2
0.213

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

MAR-TRE-6a44bbf2-21
0.213

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O=C(Sc1cncc(F)c1)c1ccccc1

JON-UIO-d041ac75-2
0.213

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

MAK-UNK-7c9d1431-9
0.213

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

ZAC-WAB-b0242612-1
0.213

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O=C(CCl)N1c2ccccc2N(C(=O)CCl)c2ccccc21

AAA-OOO-6ef70637-1
0.213

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CC(=O)NCCc1ccccc1

ANT-DIA-b7f58f21-4
0.212

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O=C(CCl)N1CCN(C(c2ccccc2)C2CCNCC2)CC1

GIA-UNK-20b63697-4
0.211

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Cc1ccc(C2CC(c3ccccc3)=NN2C(=O)CCl)cc1

MAR-LAB-efb042c5-1
0.211

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O=C(CSc1nc2cc(Cl)cnc2[nH]1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1

TAT-ENA-80bfd3e5-29
0.211

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O=C(O)c1ccc(O)cc1

GIA-UNK-a33ae3bd-1
0.209

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CCOc1ccc(/C=C/C(=O)c2cc(C)cc(I)c2O)cc1

DRR-SHR-2ae5ab8c-4
0.208

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CCOc1ccc(/C=C/C(=O)c2cc(I)cc(I)c2O)cc1

DRR-SHR-2ae5ab8c-5
0.208

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O=C(/C=C/c1cnc2ccccc2n1)c1cccc([N+](=O)[O-])c1

DRV-DNY-ae159ed1-9
0.208

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

AAR-UNI-c25c2f1e-41
0.208

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CCN(C(=O)CCl)c1ccccc1

SAD-SAT-d8079f6f-7
0.208

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CN1CCN(C(=O)Nc2ccccc2)CC1

AAR-POS-0daf6b7e-44
0.207

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O=C(S)C1CCN(S(=O)(=O)c2ccccc2)CC1

GIA-UNK-5ec6c2b8-4
0.207

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CCOc1ccc(/C=C/C(=O)c2cc(Cl)cc(Br)c2O)cc1

DRR-SHR-2ae5ab8c-1
0.205

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O=C(Nc1ccccc1)c1cccc(Cl)c1

CHR-SOS-7098f804-8
0.203

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O=C(S)C1CCN(Cc2ccccc2)CC1

GIA-UNK-5ec6c2b8-3
0.203

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

WIL-LEE-364b6ea8-16
0.203

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O=C(CCl)N1CCN(C(=O)Nc2ccccc2O)CC1

SWA-SYN-6423ea73-1
0.203

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

MAR-TRE-e86a56b5-69
0.203

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O=C(CCl)N1CCN(C(=O)Nc2ccccc2O)CC1

SWA-SYN-d2e6fa14-1
0.203

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N#C[C@H](c1ccccc1)N1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-92
0.203

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O=C(CCl)N1CCN(S(=O)(=O)Cc2ccccc2)CC1

MAR-TRE-6a44bbf2-28
0.203

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O=C(CCl)N1CCN(S(=O)(=O)Cc2ccccc2)CC1

MAK-UNK-7c9d1431-23
0.203

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

MAR-TRE-e86a56b5-94
0.203

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O=C(CCl)N1CCN(C(c2ccccc2)c2ccccc2Cl)CC1

GIA-UNK-7337c2f3-3
0.203

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O=C(/C=C/c1cnc2ccccc2n1)c1ccccn1

DRV-DNY-ae159ed1-17
0.203

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O=C(CCl)N1CCN(C(c2ccccc2)c2ccccc2F)CC1

GIA-UNK-7337c2f3-6
0.203

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CCOc1ccc(/C=C/C(=O)c2cc(Cl)cc(I)c2O)cc1

DRR-SHR-2ae5ab8c-3
0.203

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C[C@@H](c1cccc(NC(=O)c2ccccc2)c1)N(C)C(=O)CCl

MAR-TRE-6a44bbf2-71
0.203

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Discussion:

Contributor: David Mann, Imperial College London - Tue, 28 Apr 2020 20:39:58 +0000