Molecule Details

DRV-DNY-ae159ed1-19 View Submission
O=C(/C=C/c1cnc2ccccc2n1)c1cccc2ccccc12
Molecular Properties
SMILES:
O=C(/C=C/c1cnc2ccccc2n1)c1cccc2ccccc12
MW: 310.356
Fraction sp3: 0.0
HBA: 3
HBD: 0
Rotatable Bonds: 3
TPSA: 42.85
cLogP: 4.6791
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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Nc1ccccc1C(=O)/C=C/c1cnc2ccccc2n1

DRV-DNY-ae159ed1-20
0.577

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

DRV-DNY-ae159ed1-1
0.529

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

DRV-DNY-ae159ed1-6
0.521

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

DRV-DNY-ae159ed1-12
0.520

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

DRV-DNY-ae159ed1-11
0.514

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

DRV-DNY-ae159ed1-15
0.507

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

DRV-DNY-ae159ed1-17
0.507

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

DRV-DNY-ae159ed1-2
0.500

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

DRV-DNY-ae159ed1-3
0.500

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

DRV-DNY-ae159ed1-5
0.500

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

DRV-DNY-ae159ed1-10
0.500

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

DRV-DNY-ae159ed1-16
0.500

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

DRV-DNY-ae159ed1-18
0.500

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

DRV-DNY-ae159ed1-4
0.500

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

DRV-DNY-ae159ed1-13
0.500

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

DRV-DNY-ae159ed1-14
0.494

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

DRV-DNY-ae159ed1-7
0.487

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

DRV-DNY-ae159ed1-8
0.474

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

DRV-DNY-ae159ed1-9
0.463

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O=C(CCl)N1CCN(C(=O)c2cccc3ccccc23)CC1

MAK-UNK-6ca90168-1
0.301

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C=CC(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1

MAK-UNK-6ca90168-2
0.301

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O=C(Nc1nncn1C1CC1)c1cccc2ccccc12

ANT-OPE-bf404da3-1
0.289

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O=C(NCCN1CCN(C(=O)CCl)CC1)c1cccc2ccccc12

STE-KUL-2e0d2e88-2
0.272

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O=C(c1cccc2ccccc12)N1Cc2ccccc2C(c2ccccc2)C1

JAR-IMP-ed466bb3-3
0.255

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O=C(c1cnc2ccccc2n1)c1nc(O)oc1CCl

MAR-TRE-8a25d817-13
0.247

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O=C(c1cnc2ccccc2n1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-18
0.247

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O=C(CSCc1nc(O)c2ccccc2n1)Nc1cccnc1

MAR-TRE-04c86cea-71
0.245

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C1=CC2N=C(c3cnc4ccccc4n3)OC2C=C1

DRV-DNY-5c7d8ee8-1
0.244

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COc1ccc(Cl)cc1OCCNC(=O)c1cncc2ccccc12

MAT-POS-54c4bf04-2
0.240

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O=C(NCCN1CC2CC1CN2C(=O)CCl)c1cccc2ccccc12

MAK-UNK-ec98eaf6-19
0.240

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Cc1ccncc1NC(=O)CNc1ccnc2ccccc12

GAB-REV-70cc3ca5-4
0.237

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O=C(Cc1cccc(Cl)c1)Nc1cnc2ccccc2c1

ALP-POS-3b848b35-3
0.237

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O=C(NCc1cccc(Cl)c1)c1cncc2ccccc12

ALP-POS-76eab5ce-2
0.234

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COc1ccccc1OCCNC(=O)c1cncc2ccccc12

MAT-POS-91829f0d-1
0.232

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COc1ccccc1OCCNC(=O)c1cncc2ccccc12

MAR-UCB-f313ec4d-2
0.232

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

MAR-TRE-66ac689e-39
0.231

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O=C(C(F)Cl)N1CCN(Cc2cccc3ccccc23)CC1

JOO-IND-6372a4f3-6
0.228

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O=C(NC(C(=O)O)c1cccc2ccccc12)c1cncnc1

MAR-TRE-9d18ae8c-8
0.226

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O=C(Cc1n[nH]c(=O)c2ccccc12)Nc1cnc2ccccc2c1

UNK-UNK-2ede4078-83
0.225

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Cc1c(C(=O)NC(CC(=O)O)c2cccc(Cl)c2)cnc2ccccc12

BAR-COM-0f94fc3d-55
0.225

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COc1ccc(NC(=O)c2c(C)nc3ccccc3c2-c2ccccc2)cc1

CLI-TLC-2cc8a57a-1
0.224

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O=C(CCc1nc(O)c2ccccc2n1)Nc1ccc(Cl)nc1

MAR-TRE-3e4e6814-31
0.220

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O=C(CCl)N1CCN(S(=O)(=O)c2cccc3ccccc23)CC1

DRR-IMP-db50bf6e-4
0.220

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

LIL-FNM-97d58b1d-1
0.220

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NC(=O)CSc1nc(SCC(N)=O)c2ccccc2n1

MAR-TRE-f5c2d31c-30
0.218

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O=C(CSc1ncn(-c2ccccc2)n1)Nc1cccc2ccccc12

AAR-UNI-c25c2f1e-55
0.218

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

MAR-TRE-f5c2d31c-91
0.218

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O=C(Cc1cccc(Cl)c1)Nc1snc2ccccc12

VLA-UNK-4cf5aa07-1
0.217

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O=C(Cc1cccc(Cl)c1)Nc1snc2ccccc12

PET-UNK-158bee2a-1
0.217

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COC(=O)C(NC(=O)c1cncnc1)c1cccc2ccccc12

MAR-TRE-9d18ae8c-17
0.216

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O=C(CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)Nc1cnc2ccccc2c1

MAR-TRE-f6f5f473-67
0.216

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COc1ccccc1OCCNC(=O)c1cc(N)nc2ccccc12

DAR-DIA-8e329c92-1
0.216

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

RED-RED-10c9212c-30
0.216

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O=C(c1cncc2ccccc12)N1CCN(c2ccccc2)CC1

MAR-UCB-f313ec4d-6
0.215

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CSc1ncc(Cl)c(C(=O)Nc2cccc3ccccc23)n1

UNK-UNK-2ede4078-59
0.214

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N#Cc1cccc(NC(=O)C(=O)c2cncc3ccccc23)c1

MAK-UNK-6ca90168-25
0.214

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O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1c1cccnc1

MIH-UNI-e573136b-2
0.213

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NC(=O)C1CCN(Cc2nc(O)c3ccccc3n2)CC1

MAR-TRE-f5c2d31c-48
0.213

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

MAR-TRE-92684b97-98
0.212

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CC(NC(=O)CCl)c1cccc2ccccc12

AAR-POS-d2a4d1df-39
0.212

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Cc1ccc(Cl)c(OC(C)C(=O)Nc2cnc3ccccc3c2)c1

UNK-UNK-2ede4078-37
0.212

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O=C(c1cnc2ccccc2c1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-28
0.211

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O=C(c1nc(O)sc1CCl)c1cnnc2ccccc12

MAR-TRE-aca67d11-49
0.211

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

LIL-FNM-c6f69784-1
0.211

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CC(=O)NCC(OC(=O)c1cncc2ccccc12)c1ccccc1

UNK-UNK-2ede4078-104
0.210

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O=C(c1cncc2ccccc12)N1CCN(c2cccc(Cl)c2)CC1

MAT-POS-54c4bf04-3
0.210

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CC(Sc1ccccn1)C(=O)NCCc1nc2ccccc2c(=O)[nH]1

MAR-TRE-c8530538-50
0.210

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C=CC(=O)N1CCN(Cc2cccc3ccccc23)CC1

JOO-IND-6372a4f3-4
0.209

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O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1

AAR-POS-d2a4d1df-40
0.209

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O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1

MED-COV-4280ac29-31
0.209

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Cc1cccc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-2d450e86-13
0.208

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O=C(c1cncc2ccccc12)C1CCN(c2cccc(Cl)c2)CC1

MIC-UNK-c5a20098-1
0.208

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CCC(=O)NC[C@@H]1C[C@H]1c1cccc2ccccc12

ANT-OPE-6a16a9ad-2
0.207

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O=C(NC(CCO)c1cccc2ccccc12)c1cncnc1

MAR-TRE-9d18ae8c-94
0.206

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COc1ccccc1OCCNC(=O)c1cc(N)cc2ccccc12

DAR-DIA-8e329c92-2
0.206

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Cc1cc(C(=O)N2CCN(c3cccc(C)c3C)CC2)c2ccccc2n1

UNK-UNK-2ede4078-75
0.206

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CC(C)C(NC(=O)c1nc2ccccc2c(=O)[nH]1)c1cccnc1

MAR-TRE-c8530538-76
0.206

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COc1ccccc1OCCNC(=O)c1cc(N)cc2ccccc12

JOH-UNI-abfda500-3
0.206

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O=C(c1cncc2ccccc12)C(F)(F)CC1CN(c2cccc(Cl)c2)C1

MIC-UNK-c5a20098-3
0.206

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CCOc1ncccc1C(=O)NCCc1nc2ccccc2c(=O)[nH]1

MAR-TRE-c8530538-97
0.206

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C=CC(=O)Nc1cncc2ccccc12

LON-WEI-af038623-3
0.205

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O=C(Cc1cccc2ccccc12)Nc1c(F)c(F)c(F)c(F)c1F

UNK-UNK-2ede4078-6
0.205

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O=C(Cc1cccc(Cl)c1)Nc1c(O)cnc2ccccc12

JIN-POS-6dc588a4-21
0.204

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Cc1ccncc1NC(=O)Cc1nc2ccccc2[nH]1

GAB-REV-70cc3ca5-9
0.204

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O=C(COc1cccc(Cl)c1)NCc1cncc2ccccc12

NAU-LAT-a5c7d7cb-8
0.204

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CCN(C(=O)c1ccc2c(c1)nnn2CC)c1cccc2ccccc12

UNK-UNK-2ede4078-55
0.204

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CC/C=C(\C(=O)CC1CCCC(C(F)F)C1O)c1cncc2ccccc12

MAK-UNK-c749d764-31
0.204

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CS(=O)(=O)NCC1CN(c2cccc(Cl)c2)C(=O)CN1C(=O)c1cncc2ccccc12

MIC-UNK-25b9c114-1
0.203

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Cc1ccncc1NC(=O)Cc1nc2cccc(C)c2o1

GAB-REV-70cc3ca5-23
0.202

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CC(=O)Nc1ccc(C(=O)CSc2nc(O)c3ccccc3n2)cc1

MAR-TRE-f5c2d31c-3
0.202

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CCNc1ncc(C#N)cc1CCc1cnc2ccccc2n1

GAB-REV-df64cf17-21
0.202

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CCNC(=O)c1ccc(NCc2nc3ccccc3c(=O)[nH]2)nc1

MAR-TRE-c8530538-26
0.202

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O=C(NCCc1nnc2n1CCC2)c1cc(O)nc2ccccc12

RED-RED-10c9212c-27
0.202

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

MAR-LAB-ff9967db-7
0.202

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O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1c1cnc2[nH]cccc1-2

MIH-UNI-e573136b-1
0.202

View
O=C(Nc1cc(Cl)nc2ccccc12)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-14
0.200

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O=C(C(F)Cl)N1CC2CC1CN2Cc1cccc2ccccc12

MAK-UNK-90d0606b-7
0.200

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O=C(COc1cccc(Cl)c1)Nc1cncc2ccccc12

ALP-POS-f13221e1-2
0.200

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O=C1C2C=CC=CC2[Se]N1c1cccc2ccccc12

AMI-CSI-2ea5bed6-7
0.200

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O=C(Cc1ccccc1)Nc1cncc2ccccc12

RAL-THA-2d450e86-1
0.200

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Discussion:

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