Molecule Details

DRV-DNY-ae159ed1-15 View Submission
O=C(/C=C/c1cnc2ccccc2n1)c1ccncc1
Molecular Properties
SMILES:
O=C(/C=C/c1cnc2ccccc2n1)c1ccncc1
MW: 261.284
Fraction sp3: 0.0
HBA: 4
HBD: 0
Rotatable Bonds: 3
TPSA: 55.74
cLogP: 2.9209
Covalent Warhead: ✗
Covalent Fragment: ✗

Filter44_michael_acceptor2

Ketone

Dye 9

vinyl michael acceptor1

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

AAR-POS-d2a4d1df-21

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

DRV-DNY-ae159ed1-1
0.737

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

DRV-DNY-ae159ed1-11
0.712

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

DRV-DNY-ae159ed1-2
0.689

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

DRV-DNY-ae159ed1-3
0.689

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

DRV-DNY-ae159ed1-4
0.689

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

DRV-DNY-ae159ed1-6
0.689

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

DRV-DNY-ae159ed1-13
0.689

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

DRV-DNY-ae159ed1-16
0.689

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

DRV-DNY-ae159ed1-5
0.689

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

DRV-DNY-ae159ed1-7
0.667

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

DRV-DNY-ae159ed1-8
0.646

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

DRV-DNY-ae159ed1-12
0.606

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

DRV-DNY-ae159ed1-10
0.606

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

DRV-DNY-ae159ed1-14
0.597

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

DRV-DNY-ae159ed1-17
0.594

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O=C(/C=C/c1cnc2ccccc2n1)c1ccc2ccccc2c1

DRV-DNY-ae159ed1-18
0.580

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

DRV-DNY-ae159ed1-9
0.556

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Nc1ccccc1C(=O)/C=C/c1cnc2ccccc2n1

DRV-DNY-ae159ed1-20
0.552

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O=C(/C=C/c1cnc2ccccc2n1)c1cccc2ccccc12

DRV-DNY-ae159ed1-19
0.507

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O=C(NS(=O)(=O)c1cnc2ccccc2n1)c1cncnc1

MAR-TRE-66ac689e-39
0.284

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C1=CC2N=C(c3cnc4ccccc4n3)OC2C=C1

DRV-DNY-5c7d8ee8-1
0.269

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

DAV-IMP-59dd6621-12
0.258

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O=C(c1cnc2ccccc2n1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-18
0.256

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O=C(c1cnc2ccccc2n1)c1nc(O)oc1CCl

MAR-TRE-8a25d817-13
0.256

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O=C(/C=C\C1C=CC(N2CCCOCC2)CN1)c1ccncc1

AUS-WAB-916db9c0-2
0.242

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

DAV-IMP-59dd6621-11
0.237

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COc1ccc([N+](=O)[O-])cc1COC(=O)c1cnc2ccccc2n1

RED-RED-10c9212c-30
0.234

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

GIA-UNK-d2defdc3-2
0.234

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CN(Cc1nc2ccccc2n1C)C(=O)c1cnc(-c2cccnc2)nc1

MAT-POS-ea426761-100
0.227

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Cc1ccncc1NC(=O)Cc1nc2ccccc2[nH]1

GAB-REV-70cc3ca5-9
0.222

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CCNc1ncc(C#N)cc1CCc1cnc2ccccc2n1

GAB-REV-df64cf17-21
0.220

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Cc1nc2ccccc2n(CC(=O)Nc2cccnc2)c1=O

MAR-TRE-4b834d9a-96
0.217

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O=C(NS(=O)(=O)c1cnc2ccccc2c1)c1cncnc1

MAR-TRE-92684b97-65
0.216

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

DAV-IMP-59dd6621-10
0.215

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Cn1c([C@@H](NC(=O)Cc2ccncc2)c2ccccc2)nc2ccccc21

BAR-COM-655b106d-2
0.215

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O=C(NC1CCC(NC(=O)c2cnc3ccccn3c2=O)C1)c1ccncc1

MAR-TRE-c8530538-51
0.212

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NC(=O)c1ccc(CC(O)c2ncc3ccccc3n2)cc1

LIL-FNM-97d58b1d-1
0.212

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O=C(CC(=O)Nc1ccncc1)Nc1ccccc1

GIA-UNK-3f36037a-7
0.211

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COc1ccc(C(=O)CSc2nc(O)c3ccccc3n2)cc1OC

MAR-TRE-f5c2d31c-91
0.211

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Brc1ccc2oc(-c3cnc4ccccc4n3)nc2c1

DRV-DNY-5c7d8ee8-2
0.209

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O=C(NCc1cccc(NC(=O)c2ccncc2)c1)c1cncnc1

MAR-TRE-799db12b-2
0.209

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O=C(O)[C@@H]1[C@H]2C=C[C@@H](O2)[C@@H]1C(=O)Nc1cccnc1

MAR-TRE-9c797165-46
0.207

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Cn1c([C@@H](NC(=O)Cc2ccncc2)c2ccc(Cl)cc2)nc2ccccc21

BAR-COM-655b106d-4
0.206

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Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cnc4ccccc4n3)cc2)c(C)c1

MAR-LAB-ff9967db-7
0.206

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Cc1ccncc1NC(=O)CNc1ccnc2ccccc12

GAB-REV-70cc3ca5-4
0.204

View
O=C(NC(Cc1cnc2ccccc2c1)C(=O)O)c1cncnc1

MAR-TRE-92684b97-98
0.204

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O=C(NCc1ncco1)Nc1cncc(NC(=O)c2ccncc2)c1

IAN-BAS-e945b602-1
0.204

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O=C(C1CCN(c2ccncc2)CC1)N1CCCCC1

GIA-UNK-30c7cb75-1
0.203

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O=C(NC1CCCCC1NC(=O)C1CCCCC1)c1ccncc1

GIA-UNK-d2defdc3-1
0.202

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

AAR-POS-fca48359-2
0.202

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O=C(c1cnc2ccccc2c1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-28
0.202

View
O=C(CSCc1nc(O)c2ccccc2n1)Nc1cccnc1

MAR-TRE-04c86cea-71
0.200

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C=CC(=O)Nc1cccnc1

MAK-UNK-ca11b4f7-2
0.200

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O=C(Nc1cccc2cnccc12)C1COc2ccccc21

UNK-UNK-2ede4078-50
0.198

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O=C(NNc1nc2cccnc2s1)c1ccc2ccncc2c1

WIL-UNI-2a57d06c-18
0.198

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Cc1ccncc1NC(=O)CCc1ccccn1

BEN-DND-93268d01-4
0.198

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Cc1ccncc1NC(=O)C1CC(C2CC2)C1

MAT-POS-590ac91e-18
0.198

View
O=C(C1CCN(c2ccncc2)CC1)N1CCS(=O)(=O)CC1

GIA-UNK-30c7cb75-3
0.198

View
Cc1nn(C)cc1-c1c(-c2ccccc2)ncn1CCNC(=O)c1ccncc1

MAT-POS-ea426761-86
0.196

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O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1cccc2cnccc12

UNK-UNK-2ede4078-61
0.196

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COc1ccccc1OCCNC(=O)c1cc(N)nc2ccccc12

DAR-DIA-8e329c92-1
0.196

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Cc1ccncc1NC(=O)Cc1ccccc1Cc1ccccn1

THO-SYG-cc9e9a11-1
0.196

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O=C(NC(c1ccncc1)c1ccc(F)cc1)c1cncnc1

MAR-TRE-66ac689e-58
0.195

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CC(=O)NCCOc1ccccc1NC(=O)Nc1cccnc1

BAR-COM-5694a99d-2
0.194

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Cc1ccncc1NC(=O)Cc1nc2cccc(C)c2o1

GAB-REV-70cc3ca5-23
0.194

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Cc1ccncc1NC(=O)C1CCC12CCC2

MAT-POS-590ac91e-22
0.193

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Cc1ccncc1NC(=O)[C@@H]1CNC(=O)O1

MAT-POS-590ac91e-12
0.193

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C=CC(=O)Nc1cnccc1C

MAK-UNK-6ca90168-27
0.192

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CC(=O)N1CCC(N(C(=O)Cc2cnccc2C)c2ccccc2)CC1

NAU-LAT-3f5f3993-3
0.191

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Cc1ccncc1NC(=O)CC(CNS(C)(=O)=O)c1ccccc1

PET-SGC-d5b502b1-1
0.191

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Cc1ccncc1NC(=O)CC(CNS(C)(=O)=O)c1ccccc1

WIL-WAB-6ef46ddb-1
0.191

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CSCc1nc2ccccc2n1CC(=O)NC1CCOC1c1ccncc1

BAR-COM-4e090d3a-33
0.190

View
CN(Cc1nc2ccccc2c(=O)[nH]1)c1nccc(-c2cccnc2)n1

MAR-TRE-c8530538-55
0.190

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Cc1ccncc1NC(=O)CC(C)C(C)C

MAT-POS-590ac91e-11
0.190

View
O=C(CCn1cnc2ccccc2c1=O)Nc1cccnc1

MAR-TRE-3e4e6814-61
0.189

View
Cc1ccncc1NC(=O)CN(C)c1cc2ccccc2[nH]1

GAB-REV-70cc3ca5-7
0.189

View
O=C(Cc1cccc(Cl)c1)Nc1cnc2ccccc2c1

ALP-POS-3b848b35-3
0.189

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O=P(O)(O)Oc1ccc(CC(O)c2ncc3ccccc3n2)cc1

LIL-FNM-c6f69784-1
0.189

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O=C(Nc1cnc2ccccc2c1)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1

MAR-TRE-f6f5f473-33
0.189

View
CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8
0.188

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CC(=O)Nc1cnccc1C

AAR-POS-d2a4d1df-3
0.188

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CC(=O)C(C)c1cccnc1

MAK-UNK-2c1752f0-2
0.188

View
O=C(NCc1ncccc1Cl)Nc1cccnc1

MAK-UNK-d1e89583-6
0.188

View
Cc1ccncc1NC(=O)Cc1ccccc1N

JOH-UNI-abfda500-6
0.188

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Cc1ccncc1NC(=O)Cc1ccccc1N

ANN-UNI-98d2bf15-1
0.188

View
O=C(CCl)N1CCC(c2nc(-c3cccnc3)nc3ccccc23)CC1

WAR-XCH-b0339bbe-19
0.188

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Cc1ccncc1NC(=O)Nc1ccccc1

TRY-UNI-714a760b-4
0.188

View
Cc1ccncc1NC(=O)Nc1ccccc1

ALE-HEI-f28a35b5-1
0.188

View
O=C(CC(c1ccccc1)c1ccccc1)Nc1cccnc1

AUS-ARG-7cfdce8f-11
0.188

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O=C(NCc1nc2ccccc2c(=O)[nH]1)C1CC(=O)N(Cc2ccncc2)C1

MAR-TRE-c8530538-4
0.187

View
Cc1ccncc1CC(=O)N(Cc1ccsc1)c1ccc(NC(=O)c2ccccc2)cc1

RUT-UNI-630c5802-4
0.187

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O=[N+]([O-])c1ccc(-n2nc(-c3ccc(F)cc3)cc2-c2cnc3ccccc3n2)c([N+](=O)[O-])c1

DRV-DNY-3e405af9-9
0.187

View
C/C=C/C(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1ccc(OC)cc1)c1cccnc1

RAL-MED-9a5eb9cb-4
0.187

View
O=C(NC(=O)C1CNc2ccccc2C1)c1cncnc1

MAR-TRE-92684b97-79
0.187

View
C[C@@H]1OCCN[C@@H]1C(=O)Nc1ccc(NC(=O)C2CC2)nc1

MAR-TRE-d0525fbf-63
0.187

View
O=C(NC(=O)C1CCNc2ccccc21)c1cncnc1

MAR-TRE-92684b97-61
0.187

View
O=C(NC(=O)C1CNc2ccccc2O1)c1cncnc1

MAR-TRE-66ac689e-96
0.187

View
O=C(Nc1cccnc1)Nc1cccc(Cc2ccccc2O)c1

WIL-UNI-5578df48-26
0.187

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O=C1CC(C(=O)Nn2cnc3ccccc32)c2cc(Br)ccc2N1

BAR-COM-0f94fc3d-37
0.186

View
Cc1ccncc1NC(=O)CC(C)(C)c1ccccc1

BEN-DND-93268d01-13
0.186

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Discussion:

Contributor: Dr. Vidya Desai, Dnyanprassarak Mandals College and Research Centre - Fri, 03 Apr 2020 05:30:41 +0000