Molecule Details

DRR-SHR-2ae5ab8c-6 View Submission
CCOc1ccccc1/C=C/C(=O)c1cc(Cl)cc(Br)c1O
Molecular Properties
SMILES:
CCOc1ccccc1/C=C/C(=O)c1cc(Cl)cc(Br)c1O
MW: 381.653
Fraction sp3: 0.12
HBA: 3
HBD: 1
Rotatable Bonds: 5
TPSA: 46.53
cLogP: 5.1029
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
0.714

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

DRR-SHR-2ae5ab8c-8
0.694

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

DRR-SHR-2ae5ab8c-10
0.579

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

DRR-SHR-2ae5ab8c-9
0.571

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

DRR-SHR-2ae5ab8c-1
0.560

View
CCOc1ccccc1C(=O)/C=C/c1cc(C)cc(Br)c1O

DRR-SHR-9a662592-1
0.439

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

DRR-SHR-2ae5ab8c-2
0.373

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

DRR-SHR-2ae5ab8c-3
0.372

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

LON-WEI-ff7b210a-3
0.314

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

DRR-SHR-2ae5ab8c-5
0.289

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

DRR-SHR-2ae5ab8c-4
0.289

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

MAT-POS-3b92565d-11
0.238

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

LOR-NOR-30067bb9-6
0.229

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

DAV-IMP-59dd6621-11
0.224

View
CCOc1cnc(-c2cnccc2C)cc1-c1cc(Cl)cc(C(=O)Nc2ccco2)c1

BEN-VAN-5787f7d3-14
0.216

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

MAR-UCB-195bc32d-53
0.215

View
COc1cc(Cl)cc(CC(=O)Nc2cn(C)c(=O)c3ccccc23)c1

MAT-POS-3b92565d-8
0.214

View
CCCOc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

DAR-DIA-0587064e-2
0.213

View
O=C(Cc1cc(Cl)cc(Cl)c1)Nn1cnc2ccccc21

BAR-COM-0f94fc3d-12
0.211

View
COc1ncc(Br)cc1Nc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

LON-WEI-9739a092-10
0.208

View
Nc1cc(Br)c(O)c(NC(=O)c2conc2CCl)c1

MAR-TRE-a78003aa-86
0.208

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

DRV-DNY-ae159ed1-10
0.208

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

MAT-POS-b5746674-87
0.207

View
CCOc1cnc(-c2c(C)cc(F)nc2Cl)cc1-c1cc(Cl)cc(C(=O)Nc2ccco2)c1

BEN-VAN-5787f7d3-16
0.207

View
COc1cc(Cl)ccc1C(NC(=O)c1cncnc1)c1ccccc1

MAR-TRE-92684b97-32
0.206

View
COc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

MAT-POS-c9973a83-1
0.204

View
COc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

ALP-POS-3b848b35-1
0.204

View
COc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

MAT-POS-3b92565d-2
0.204

View
COc1ccccc1OCCNC(=O)c1cc(O)cc2ccccc12

DAR-DIA-8e329c92-3
0.204

View
COc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-2d450e86-18
0.204

View
COc1ccc2ccccc2c1COc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

CHO-MSK-6e55470f-20
0.203

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

DRV-DNY-ae159ed1-3
0.202

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

DRV-DNY-ae159ed1-16
0.202

View
COCCOc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

DAR-DIA-0587064e-4
0.202

View
CC(F)(F)Oc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

PET-UNK-8c422e11-4
0.202

View
Cc1ncc2ccccc2c1NC(=O)Cc1cc(Cl)cc(OC2CC(=O)N2)c1

RAL-THA-065e0743-2
0.202

View
O=C1CC(Oc2cc(Cl)cc(CC(=O)Nn3cnc4ccccc43)c2)N1

MAT-POS-3b92565d-12
0.202

View
O=C1CC(Oc2cc(Cl)cc(CC(=O)Nn3cnc4ccccc43)c2)N1

MAT-POS-c478e61b-1
0.202

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2cn[nH]c2-c2ccccc2)c1

CHO-MSK-6e55470f-6
0.202

View
CCOc1cnc(-c2c(C)ccnc2F)cc1-c1cc(Cl)cc(C(=O)Nc2ccco2)c1

BEN-VAN-5787f7d3-18
0.200

View
CCCOc1ccc(C(=O)Nc2ncc(Cc3cccc(Cl)c3)s2)cc1

MAT-POS-b5746674-69
0.200

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2cnc[nH]2)c1

RAL-THA-6b94ceba-3
0.200

View
Cc1noc(Oc2cc(Cl)cc(CC(=O)Nc3cnccc3Cl)c2)n1

RYA-UNI-011d65ab-1
0.200

View
O=C(Oc1cncc(Cl)c1)c1cc2ccccc2o1

OLE-CAR-5b17bec5-2
0.200

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

DRV-DNY-ae159ed1-20
0.200

View
O=C(Cc1cc(Cl)cc(OCc2ncn[nH]2)c1)Nc1cncc2ccccc12

RAL-THA-1d44ff04-2
0.198

View
O=C(Cc1cc(Cl)cc(OCC2CC2)c1)Nc1cncc2ccccc12

DAR-DIA-0587064e-3
0.198

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2ncn[nH]2)c1

RAL-THA-6b94ceba-2
0.198

View
COc1cc(Cl)cc(CC(=O)Nc2cc(=O)[nH]c3ccccc23)c1

MAT-POS-3b92565d-5
0.198

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCS(N)(=O)=O)c1

NAU-LAT-0543f7f2-5
0.198

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

JAN-GHE-f4ca5a00-7
0.198

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

DRV-DNY-ae159ed1-7
0.198

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

BEN-VAN-ed886787-6
0.196

View
O=C(Cc1cc(Cl)cc(OC(F)F)c1)Nc1cncc2ccccc12

MIC-UNK-16ccb665-1
0.196

View
O=C(Cc1cc(Cl)cc(OC(F)F)c1)Nc1cncc2ccccc12

PET-UNK-8c422e11-3
0.196

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

DAV-IMP-59dd6621-3
0.196

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

DRV-DNY-ae159ed1-12
0.196

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

GIA-UNK-3883fa4f-2
0.196

View
CCOc1cnc(-c2c(C)cc(Cl)nc2F)cc1-c1cc(Cl)cc(C(=O)Nc2ccco2)c1

BEN-VAN-5787f7d3-19
0.195

View
CCCOc1cc(Cl)cc(-c2cc(=O)n(-c3cnccc3C)cc2-c2ccccc2C#N)c1

DAR-DIA-d6e5861b-6
0.195

View
CCOc1cc(-c2cnccc2C)cn(-c2cc(Cl)cc(C(=O)Nc3ccco3)c2)c1=O

BEN-VAN-5787f7d3-9
0.195

View
COc1ccccc1OC[C@H](C(=O)Nc1cnccc1C)c1cccc(Cl)c1

ADA-UCB-6c2cb422-9
0.195

View
O=C(OCC(O)CO)c1ccccc1Nc1ccnc2cc(Cl)ccc12

LON-WEI-1908424e-17
0.194

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCc1cccc(Cl)c1

NIC-BIO-a68395b7-4
0.194

View
O=C(Nc1cccnc1)c1cc(Cl)cc(-c2ccccc2)c1O

CHR-SOS-7098f804-13
0.194

View
CCCOc1cc(Cl)cc(-c2cc(=O)n(-c3cncc4ccccc34)cc2-c2ccccc2C#N)c1

DAR-DIA-d6e5861b-2
0.194

View
CCOc1cnc(-c2c(C)cc(F)nc2F)cc1-c1cc(Cl)cc(C(=O)Nc2ccco2)c1

BEN-VAN-5787f7d3-15
0.194

View
CCOc1ccccc1NC(=O)Cn1nc2c(-c3nc(-c4ccc(C)cc4)no3)cccn2c1=O

KOV-VNK-5e1a909f-31
0.194

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COc1cc(Cl)nc(Nc2cc(Cl)cc(CC(=O)Nc3cncc4ccccc34)c2)n1

LON-WEI-9739a092-1
0.193

View
CCCOc1cc(Cl)cc2c1NCCC2C(=O)Nc1cncc2ccccc12

DAR-DIA-0587064e-13
0.193

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(/C=C(/c2ccccc2)C(F)(F)F)c1

MAT-POS-f42f3716-8
0.193

View
CC(=O)NCCOc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

NAU-LAT-0543f7f2-9
0.193

View
CCNc1ccc(F)c(Cc2cc(Cl)cc(NCC(=O)Nc3cccnc3)c2)n1

BEN-VAN-ed886787-3
0.193

View
CCNc1ccc(F)c(Cc2cc(Cl)cc(NCC(=O)Nc3cccnc3)c2)n1

BEN-VAN-c4cc60be-1
0.193

View
COc1ccc(C(NC(=O)c2cncnc2)c2ccccc2Cl)c(OC)c1

MAR-TRE-4f781e27-9
0.192

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

MAR-TRE-a3327163-44
0.192

View
COc1ccc(Cl)cc1CC(=O)Nn1cnc2ccccc21

MAT-POS-3b92565d-10
0.192

View
COc1cc(Br)ccc1Nc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

LON-WEI-9739a092-3
0.192

View
CCOc1cnc(-c2cnc(Cl)cc2C)cc1-c1cc(Cl)cc(C(=O)Nc2ccco2)c1

BEN-VAN-5787f7d3-20
0.192

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

BEN-VAN-5787f7d3-13
0.191

View
CN(CC(=O)Nc1ccccc1Br)C(=O)CCl

TAT-ENA-80bfd3e5-42
0.191

View
CN(CC(=O)Nc1ccccc1Br)C(=O)CCl

MAT-POS-fa06b69f-8
0.191

View
COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2ccc(Cl)cc12

MAT-POS-590ac91e-42
0.191

View
COc1ccccc1OCCN(C)C(=O)c1cc(=O)[nH]c2ccc(Cl)cc12

MAT-POS-590ac91e-43
0.191

View
COc1ccccc1C1=NN(C(=O)CCC(=O)O)C(c2cccc(Cl)c2)C1

UNK-UNK-2ede4078-58
0.191

View
COc1ccc(Cl)cc1OCCNC(=O)c1cncc2ccccc12

MAT-POS-54c4bf04-2
0.191

View
CCOc1c(Cl)cccc1CC(=O)Nc1cncc2ccccc12

MAT-POS-fce787c2-1
0.190

View
CCOC(=O)c1c(COc2cc(Cl)cc(CC(=O)Nc3cnccc3C)c2)oc2ccccc12

CHO-MSK-6e55470f-17
0.190

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2ccc(OCc3ccccc3F)cc2)c1

CHO-MSK-6e55470f-21
0.190

View
COc1cc(Cl)cc(CN(C(=O)Cn2nnc3ccccc32)c2ccc(N(C)C)cc2)c1

DAR-DIA-093892e4-3
0.190

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

MAT-POS-590ac91e-49
0.190

View
O=C(Oc1cncc(Cl)c1)c1cccc(Br)c1P

JON-UIO-25071d63-2
0.189

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

DRV-DNY-ae159ed1-4
0.189

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2ccn[nH]2)c1

RAL-THA-6b94ceba-4
0.189

View
O=C(Cc1cc(Cl)cc(Oc2cccnc2)c1)Nc1cncc2ccccc12

MAT-POS-9ff17035-3
0.189

View
CCc1cc(F)ccc1-c1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

MAT-POS-f42f3716-4
0.189

View
O=C(O)[C@H](Cc1ccc(O)cc1)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O

MAR-TRE-e86a56b5-6
0.189

View
NS(=O)(=O)c1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-1d44ff04-10
0.189

View
CCOc1cc(CN2CCN(C(C)=O)CC2)cc(Cl)c1-c1cc(C)ncn1

BEN-VAN-c986b20b-7
0.189

View
O=C(NCc1ccno1)c1ccccc1Oc1ccc(Cl)cc1Cl

BAR-COM-4e090d3a-42
0.189

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Discussion:

Contributor: Dr. Ravikumar Ramlu Vidule, Shri Sant Gadge Maharaj College, Loha, Tq. Loha, Dist. Nanded, Maharashtra, India - Tue, 31 Mar 2020 08:45:18 +0000