Molecule Details

DRR-SHR-9a662592-1 View Submission
CCOc1ccccc1C(=O)/C=C/c1cc(C)cc(Br)c1O
Molecular Properties
SMILES:
CCOc1ccccc1C(=O)/C=C/c1cc(C)cc(Br)c1O
MW: 361.235
Fraction sp3: 0.17
HBA: 3
HBD: 1
Rotatable Bonds: 5
TPSA: 46.53
cLogP: 4.75792
Covalent Warhead: ✗
Covalent Fragment: ✗

Filter9_metal

Filter44_michael_acceptor2

aryl bromide

Ketone

Dye 9

vinyl michael acceptor1

phenylethene

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

View

CCOc1ccccc1/C=C/C(=O)c1cc(C)cc(Br)c1O

DRR-SHR-2ae5ab8c-7
0.547

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CCOc1ccccc1/C=C/C(=O)c1cc(C)cc(I)c1O

DRR-SHR-2ae5ab8c-9
0.444

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CCOc1ccccc1/C=C/C(=O)c1cc(Cl)cc(Br)c1O

DRR-SHR-2ae5ab8c-6
0.439

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

DRR-SHR-2ae5ab8c-2
0.410

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CCOc1ccccc1/C=C/C(=O)c1cc(I)cc(I)c1O

DRR-SHR-2ae5ab8c-10
0.381

View
CCOc1ccccc1/C=C/C(=O)c1cc(Cl)cc(I)c1O

DRR-SHR-2ae5ab8c-8
0.372

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

DRR-SHR-2ae5ab8c-4
0.333

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

DRR-SHR-2ae5ab8c-1
0.314

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

DRR-SHR-2ae5ab8c-5
0.273

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

DRR-SHR-2ae5ab8c-3
0.267

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CCOc1ccccc1CN1C(=O)C(=O)c2cc(Br)ccc21

LOR-NOR-30067bb9-6
0.226

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CCOc1ccccc1/C=C1/C(=O)NC(=O)c2ccccc21

LON-WEI-ff7b210a-3
0.225

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Cc1cccc(C(=O)NCCCNC(=O)c2cccc(C)c2)c1

AAR-UNI-c25c2f1e-89
0.224

View
Nc1ccccc1C(=O)/C=C/c1cnc2ccccc2n1

DRV-DNY-ae159ed1-20
0.222

View
O=C(NCc1noc2ccccc12)c1ccccc1OCC1CC1

BAR-COM-4e090d3a-43
0.222

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Cc1noc(C)c1COc1ccccc1C(=O)NC(C)c1nnc2ncccn12

BAR-COM-4e090d3a-9
0.219

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

DRV-DNY-ae159ed1-10
0.217

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CNC(=O)COc1ccccc1C(=O)Nc1cccnc1

KEI-TRE-d5e2018a-44
0.215

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

MAR-UCB-195bc32d-53
0.211

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N#CCOc1ccccc1C(=O)NCc1cnsc1

BAR-COM-4e090d3a-49
0.211

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CC(NC(=O)c1ccccc1OCC(N)=O)c1cnn(C)c1

BAR-COM-4e090d3a-62
0.208

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Cc1cccc(Oc2cc3cnc(N(C)C)nc3cc2OCN2CCC(O)CC2)c1

MAK-UNK-e4a48a85-5
0.207

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Cc1cccc(CN2CCC(C#N)CC2)c1

JOO-PER-74f994a9-1
0.205

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

DAV-IMP-59dd6621-3
0.204

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

DRV-DNY-ae159ed1-12
0.204

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

AAR-UNI-c25c2f1e-98
0.204

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C=CCn1c(=O)[nH]c(O)c(C2=NNC(c3ccccc3OCC)C2)c1=O

MAT-POS-b5746674-87
0.204

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CCOC(=O)C1CCN(CCCOc2ccccc2C#N)CC1

MAR-TRE-a3327163-44
0.200

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CCc1ccccc1NC(=O)COc1ccccc1C(=O)Nc1cccnc1

KEI-TRE-d5e2018a-98
0.200

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COc1ccc(C(=O)c2ccccc2O)c(O)c1

MAR-UCB-195bc32d-37
0.200

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

LOR-NOR-30067bb9-8
0.200

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

DRV-DNY-ae159ed1-6
0.198

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CCOC(=O)C1(NC(=O)c2cncnc2)Cc2ccccc2C1

MAR-TRE-92684b97-76
0.198

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CCOC(=O)C(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O

GER-UNI-9e096ee1-1
0.198

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

DRV-DNY-ae159ed1-19
0.196

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CCOC(=O)C(NC(=O)c1cncnc1)c1ccc(OC)c(Br)c1

MAR-TRE-799db12b-78
0.194

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

SAL-UNI-60119594-10
0.194

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

MAK-UNK-af83ef51-7
0.194

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

DRV-DNY-ae159ed1-7
0.194

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

BEN-DND-7e92b6ca-1
0.194

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CCCNC(=O)CCOc1ccc(C)cc1

MAK-UNK-5e88aa6a-1
0.193

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CCOC(=O)[C@@]1(Cc2ccc(O)cc2)N[C@@H](c2ccccc2C)[C@H]2C(=O)N(C)C(=O)[C@H]21

MAR-TRE-e86a56b5-100
0.193

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COc1ccc2ncc(NC(=O)NCCCO)c(O)c2c1

MAR-TRE-9c797165-63
0.192

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CCNc1ccc(F)c(Cc2cc(C)cc(NCC(=O)Nc3ccc(F)nc3)c2)n1

BEN-VAN-ed886787-7
0.191

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

DAV-IMP-59dd6621-11
0.190

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CCCN(Cc1ccc(OCC)c(OCC)c1)C(=O)C1CCN(C(=O)CCl)CC1

SAD-SAT-29425be4-30
0.190

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

DRV-DNY-ae159ed1-14
0.189

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CCOc1ccccc1OC1CCN(C(=O)c2c(C)c(=O)[nH]c3ccccc23)C1

MAT-POS-590ac91e-45
0.189

View
COc1ccccc1CNC(=O)Cn1c(=O)n(-c2ccc(C)cc2)c2ncccc21

MAR-TRE-04c86cea-70
0.189

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

NIR-THE-0d6461ce-1
0.189

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CCOC(=O)[C@@H](Cc1cc(I)c(O)c(I)c1)NC(C)=O

MAR-TRE-e86a56b5-9
0.188

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Cc1ccc(NCc2cc(NC(=O)OC(C)(C)C)ccc2Br)cn1

FRA-BIO-8bf1eac9-6
0.188

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CCOc1ccccc1OC1CCN(C(=O)c2cc(=O)[nH]c3ccc(F)cc23)C1

MAT-POS-590ac91e-48
0.188

View
Cc1cccc(CNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)c1

MAR-TRE-74c6519b-70
0.188

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

DAV-IMP-59dd6621-12
0.187

View
COc1cc(Cl)cc(CC(=O)Nn2cnc3ccccc32)c1

MAT-POS-3b92565d-11
0.186

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

AAR-POS-d2a4d1df-24
0.186

View
Cc1ccccc1C(=O)C(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-4
0.186

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

LYN-UNI-7bb260d6-12
0.186

View
CCOc1cc(N(C)C)c2cc(SC)[nH]c2c1Oc1cc(-c2cnc[nH]2)ccn1

BEN-VAN-3ef6186a-3
0.186

View
CCOc1ccccc1OC1CCN(C(=O)c2cc(=O)[nH]c3cc(F)ccc23)C1

MAT-POS-590ac91e-49
0.186

View
CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)Cc1csc(-c2ccccc2)n1

LON-WEI-5e7d1b3e-24
0.185

View
CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)Cc1csc(-c2ccccc2)n1

LON-WEI-4d77710c-24
0.185

View
CCc1nc(C)c(CC(=O)N(C)Cc2ccc3ncccc3c2)c(=O)[nH]1

MAR-TRE-c8530538-89
0.185

View
C=CC(=O)NC(=O)CNc1cc(C)cc(Cc2nc(NCC)ccc2F)c1

BEN-VAN-ed886787-10
0.185

View
CC(=O)N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)O

MAR-TRE-e86a56b5-90
0.185

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

DRV-DNY-ae159ed1-16
0.185

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

DRV-DNY-ae159ed1-4
0.185

View
COc1ccccc1OCCNC(=O)c1cc(N)nc2ccccc12

DAR-DIA-8e329c92-1
0.184

View
COc1ccc(-n2c(=O)n(CC(=O)NCc3cccc(C)c3)c3cccnc32)cc1

MAR-TRE-3e4e6814-2
0.184

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

GIA-UNK-7337c2f3-8
0.183

View
C=CC(=O)N1CCC(Cc2cccc(C)c2)CC1C(=O)OC

MAK-UNK-10dfa458-12
0.182

View
O=C(Oc1cncc(Br)c1)c1ccccc1P

JON-UIO-d041ac75-3
0.182

View
Cc1cccc(CN2CCN(C(O)C(C)Cl)CC2)c1

MAK-UNK-af83ef51-11
0.182

View
Cc1cccc(NC2CCN(C(=O)c3cc(=O)c4cc(Br)ccc4[nH]3)CC2)c1

KRI-MAR-d2e3ef86-3
0.182

View
Cc1ccc2ncc(NC(=O)NCC#N)c(O)c2c1

MAR-TRE-04c86cea-91
0.181

View
O=C1CCCC(CCOc2ccccc2C(=O)NCc2ncco2)N1

MAR-UNI-cd28c081-1
0.180

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

DRV-DNY-ae159ed1-1
0.180

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

MAK-UNK-10dfa458-10
0.180

View
CCOc1ccc(C(=O)CC#N)cc1

MAR-TRE-0fda4e82-97
0.179

View
Cc1ccc(OCC(=O)c2cc(CN3CCC(O)CC3)oc2C(F)(F)F)cc1

MAK-UNK-acefcb18-24
0.179

View
CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1

AAR-POS-dddeddbf-4
0.179

View
COc1cc(CO)c(Br)cc1OCc1ccccc1C#N

MAR-TRE-1c920f6f-83
0.179

View
C=Cc1ncccc1NC(=O)Cc1cccc(C)c1

AGN-NEW-c7b24fe3-2
0.179

View
CCOC(=O)[C@@]1(Cc2ccc(O)cc2)N[C@H](c2ccccc2F)[C@@H]2C(=O)N(C)C(=O)[C@@H]21

MAR-TRE-e86a56b5-76
0.179

View
COc1ccc(OC)c(CNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)c1

MAR-TRE-7f7bb9f0-73
0.178

View
Cc1c(O)cccc1C(=O)Oc1cncc(Cl)c1

GIA-UNK-3883fa4f-2
0.178

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

DAR-DIA-eace69ff-20
0.177

View
COc1cccc(NC(=O)c2conc2CCl)c1O

MAR-TRE-a78003aa-87
0.177

View
Cc1cc(O)nc(SCC(=O)Nc2ccccc2Br)n1

MAR-TRE-f5c2d31c-49
0.177

View
COc1ccc(OC)c(C(O)C(C)NC(=O)c2cncnc2)c1

MAR-TRE-be9ff7d2-64
0.177

View
Cc1cccc(CN2CCN(C(=O)C(Cl)NC=O)CC2)c1

MAK-UNK-af83ef51-10
0.177

View
CCOc1cnc(-c2cnccc2C)cc1-c1cccc(C(=O)Nc2ccco2)c1

BEN-VAN-5787f7d3-13
0.177

View
COc1cc(CNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)cc(OC)c1

MAR-TRE-7f7bb9f0-70
0.177

View
CCOC(=O)CCc1nc(O)oc1CCl

MAR-TRE-8a25d817-15
0.176

View
COc1ccccc1OCCNC(=O)c1cc(O)cc2ccccc12

DAR-DIA-8e329c92-3
0.176

View
Cn1c(O)c(/C=C/C(N)=O)c2ccccc21

SAN-PRS-3c4a6997-11
0.176

View
COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)Cc1ccccc1

MAR-TRE-e86a56b5-55
0.176

View
Cc1cncc(NC(=O)Cc2cccc(Cl)c2)c1

EDG-MED-0da5ad92-12
0.176

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

DRV-DNY-ae159ed1-11
0.176

View

Discussion:

Contributor: Dr. Ravikumar Ramlu Vidule, Shri Sant Gadge Maharaj College, Loha Tq. Loha, Dist. Nanded, Maharashtra, India - Tue, 31 Mar 2020 07:26:45 +0000