Molecule Details

DRR-SHR-2ae5ab8c-3 View Submission
CCOc1ccc(/C=C/C(=O)c2cc(Cl)cc(I)c2O)cc1
Molecular Properties
SMILES:
CCOc1ccc(/C=C/C(=O)c2cc(Cl)cc(I)c2O)cc1
MW: 428.653
Fraction sp3: 0.12
HBA: 3
HBD: 1
Rotatable Bonds: 5
TPSA: 46.53
cLogP: 4.945
Covalent Warhead: ✗
Covalent Fragment: ✗

iodine

Filter9_metal

Filter44_michael_acceptor2

aryl iodide

unacceptable atoms

Ketone

Dye 9

vinyl michael acceptor1

phenylethene

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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

DRR-SHR-2ae5ab8c-4
0.697

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

DRR-SHR-2ae5ab8c-5
0.697

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

DRR-SHR-2ae5ab8c-1
0.687

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

DRR-SHR-2ae5ab8c-2
0.571

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

DRR-SHR-2ae5ab8c-8
0.553

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

DRR-SHR-2ae5ab8c-9
0.376

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

DRR-SHR-2ae5ab8c-6
0.372

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

DRR-SHR-2ae5ab8c-10
0.365

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

DRR-SHR-2ae5ab8c-7
0.303

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

MAR-TRE-0fda4e82-97
0.296

View
CCOc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

MAK-UNK-7c9d1431-22
0.274

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

DRR-SHR-9a662592-1
0.267

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

SAL-UNI-60119594-10
0.258

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

MAR-TRE-e86a56b5-9
0.232

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

MAT-POS-b5746674-69
0.219

View
CC(C)(O)c1ccc(/C=C/c2cc(O)cc(O)c2)cc1

VIT-UNK-026187e6-1
0.211

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COC(=O)[C@H](N)Cc1cc(I)c(O)c(I)c1

MAR-TRE-e86a56b5-79
0.211

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

MAT-POS-3b92565d-11
0.210

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N#CCNC(=O)COc1ccc(Cl)cc1

MAR-TRE-6c5ef77a-57
0.210

View
Cc1cc(Cl)cc(CC2CCN(C(=O)CCl)CC2)c1

NIR-THE-0d6461ce-8
0.205

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CCOc1ccc(NC(=O)CSc2ncccc2C#N)cc1

MAR-TRE-6c5ef77a-64
0.204

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

DAV-IMP-59dd6621-12
0.203

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COc1ccc(C(c2cc(Cl)cc(Cl)c2)N2CCN(C(=O)CCl)CC2)cc1

GIA-UNK-4de5abb1-5
0.202

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COc1ccc2c(N)nn(C(=O)Cc3cccc(Cl)c3)c2c1

MAT-POS-53907a1c-1
0.202

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CCOc1ccc(-c2nc(C#N)c(NCCOC)o2)cc1

MAR-TRE-a3327163-97
0.200

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

MAR-TRE-e86a56b5-86
0.200

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

DAR-DIA-093892e4-3
0.196

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Cc1noc(C)c1COc1ccc(/C=C2\SC(=S)NC2=O)cc1

DAV-UNK-07f953a2-4
0.196

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O=C(CCl)N1CCN(C(=O)c2ccc(COc3ccc(N4CCN(C(=O)CCl)CC4)cc3)cc2)CC1

YOI-UNK-090ea88a-1
0.194

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

JAN-GHE-f4ca5a00-7
0.194

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CCOC(=O)CC(NC(=O)c1cncnc1)c1cc(Cl)cc(Cl)c1

MAR-TRE-e82e6c98-13
0.194

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NC(=O)/C=C/CCC(O)c1ccc(/C=C/c2cc(O)cc(O)c2)cc1

VIT-UNK-026187e6-3
0.194

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

BAR-COM-0f94fc3d-12
0.194

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Cn1ccn(C(Cc2cc(I)c(O)c(I)c2)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-32
0.193

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COc1ccc(N2CCN(C(=O)CCl)CC2)cc1

AAR-POS-0daf6b7e-18
0.193

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CCOc1ccc(NC(=O)CSc2nc(CC)c(C#N)c(=O)[nH]2)cc1

MAR-TRE-6c5ef77a-12
0.192

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C=CS(=O)(=O)N(C(=O)Cc1cccc(Cl)c1)c1cnc(C(F)F)cc1C

JOH-UNI-50ce7ec3-5
0.192

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C=CCC1(C(=O)OC)CCOc2ccc(Cl)cc21

EDG-MED-21720aac-4
0.191

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

GIA-UNK-3883fa4f-2
0.191

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CCNc1ncc(C#N)cc1C(c1cccc(Cl)c1)N1CCN(C(=O)CCl)CC1

MED-COV-4280ac29-34
0.191

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COc1ccc(N(Cc2cccc(Cl)c2)C(=O)Cn2nnc3ccccc32)cc1

CHO-MSK-00c5269a-2
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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COc1ccc2c(c1)c(N)nn2C(=O)Cc1cccc(Cl)c1

MAT-POS-0c8fa4a7-2
0.190

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COC(=O)c1cc(Cl)ccc1NC(=O)c1conc1CCl

MAR-TRE-a78003aa-81
0.189

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

AAR-POS-fca48359-2
0.189

View
CNc1ccc(N(C(=O)Cn2nnc3ccccc32)c2cc(Cl)cc(OC)c2)cc1

MAT-POS-06036648-6
0.188

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CCOc1ccc(N(CC(=O)Nc2ccc(C)c(C)c2)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1

MAR-LAB-ff9967db-25
0.188

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O=C(O)[C@H](Cc1ccc(O)cc1)/N=C/c1ccc2ccccc2c1

MAR-TRE-e86a56b5-25
0.188

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

MAR-TRE-e86a56b5-49
0.188

View
COCc1cc(Cl)cc(CN2CCN(C(=O)CCl)CC2)c1

MED-COV-4280ac29-33
0.187

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

CHO-MSK-6e55470f-21
0.186

View
O=C(CCl)N1CCN(c2ncc(Cl)cc2Cl)CC1

SAD-SAT-5b1897b2-8
0.186

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COC(=O)[C@@H](Cc1ccc(O)cc1I)NC(C)=O

MAR-TRE-e86a56b5-34
0.186

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

JON-UIO-e1edb2d8-4
0.185

View
COC(=O)C1(CN)CCOc2ccc(Cl)cc21

EDG-MED-21720aac-8
0.185

View
COc1cc(Cl)cc(NC(=O)Cn2nnc3ccccc32)c1

MAT-POS-06036648-9
0.184

View
CCOc1ccc(N(CC(=O)Nc2ccc(C)cc2)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1

MAR-LAB-ff9967db-21
0.183

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

BEN-VAN-5787f7d3-16
0.183

View
CCOc1ccc(N(C(=O)c2cnc[nH]2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-e980f4ea-67
0.183

View
Oc1cc(O)cc(/C=C/c2ccc(C(O)CCl)cc2)c1

VIT-UNK-026187e6-4
0.183

View
O=C(O)C(Cc1cc(I)c(O)c(I)c1)Nc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-59
0.183

View
COC(=O)COc1ccc2c(=O)c(-c3csc(C)n3)coc2c1

MAT-POS-ea426761-23
0.183

View
CCOC(=O)CN(C(C)=O)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-82
0.182

View
COC(=O)c1ccc(-c2cc(Cl)cc(CC(=O)Nc3cnccc3C)c2)c(OC)c1

MAT-POS-f42f3716-3
0.182

View
CCOc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

BRU-THA-92256091-18
0.182

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CCOC(=O)CN(C(=O)CCl)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-27
0.182

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

MAK-UNK-af83ef51-7
0.182

View
CCCCN(C(=O)Nn1cnc2ccccc21)c1cccc(Cl)c1

JAN-GHE-f4ca5a00-9
0.181

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CCS(=O)(=O)N1CCC(C(=O)Nc2cc(Cl)ccc2O)CC1

JAG-UCB-ef2c0e8e-6
0.181

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

DRV-DNY-ae159ed1-7
0.181

View
COC(=O)C1(CCN)CCOc2ccc(Cl)cc21

EDG-MED-21720aac-9
0.181

View
COC(=O)C1(CCO)CCOc2ccc(Cl)cc21

EDG-MED-21720aac-6
0.181

View
CCOc1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-ced8ea4d-67
0.180

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

MAT-POS-06036648-2
0.180

View
CCCc1ccc(OCC(=O)N2CCN(C)CC2)cc1

JOH-IMS-cc7b4c67-1
0.180

View
O=C(CSC1=NCCS1)c1cc(Cl)ccc1Cl

LON-WEI-ff7b210a-11
0.180

View
CN(C)c1ccc(N(Cc2cc(Cl)cc(Cl)c2)C(=O)Cn2nnc3ccccc32)cc1

DAR-DIA-093892e4-7
0.179

View
Cc1cccc([C@H](c2cccc(Cl)c2)N2CCN(C(=O)CCl)CC2)c1

MED-COV-4280ac29-7
0.179

View
CCOc1ccc2nc(SCCC#N)nc(C)c2c1

MAR-TRE-a3327163-22
0.179

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COc1ccc(O)c(NC(=O)c2conc2CCl)c1

MAR-TRE-a78003aa-5
0.179

View
COc1cc(Cl)cc(N(CCC2CCCCC2)C(=O)Nc2cnccc2C)c1

MAT-POS-136e7878-2
0.179

View
O=C(CCl)N1CCN(c2cccc(Cl)c2)CC1

SAD-SAT-65574d3f-9
0.179

View
COc1ccc(C(Cc2cccc(Cl)c2)C(=O)Nn2cnc3ccccc32)cc1

ALP-POS-8ed8d9ec-3
0.179

View
CCCNC(=O)CCOc1ccc(C)cc1

MAK-UNK-5e88aa6a-1
0.179

View
O=C(Oc1cncc(Cl)c1)c1ccco1

OLE-CAR-5b17bec5-1
0.179

View
Cc1cc(C(F)F)ncc1N(C(=O)Cc1cccc(Cl)c1)S(=O)(=O)F

JOH-UNI-50ce7ec3-6
0.178

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

CHO-MSK-6e55470f-6
0.178

View
COc1ccc(-c2cc(COc3cc(Cl)cc(CC(=O)Nc4cnccc4C)c3)on2)cc1

CHO-MSK-6e55470f-22
0.178

View
CNc1oc(COc2ccc(Cl)cc2)nc1C#N

MAR-TRE-6c5ef77a-70
0.178

View
Cc1cccc(CC2CCN(C(=O)CCl)CC2)c1

MAK-UNK-af83ef51-6
0.178

View
CC(C)[C@@H]1CN(Cc2cccc(Cl)c2)CCN1C(=O)CCl

DAN-LON-a5fc619e-4
0.177

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

MAT-POS-c478e61b-1
0.177

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

MAT-POS-3b92565d-12
0.177

View
CCC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)c2cc(Cl)cc(OC)c2)cc1

MAT-POS-06036648-4
0.176

View
COc1ccc2ncc(NC(=O)Cc3cccc(Cl)c3)n2c1

EDJ-MED-6e43a462-2
0.176

View
COc1ccc2c(NC(=O)Cc3cccc(Cl)c3)noc2c1

EDJ-MED-c8e7a002-1
0.176

View
CC[C@@H](O)CN(C(=O)Cc1cccc(Cl)c1)c1cnccc1C

BAR-COM-ebf5acce-3
0.176

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Cc1ccc(OCCC(NC(=O)c2ccc(C=O)cc2)N2CCC(O)CC2)cc1

MAK-UNK-acefcb18-18
0.176

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

DAR-DIA-0587064e-2
0.176

View
CCn1c(NNC(=O)COc2ccc(Cl)c(Cl)c2)nc2ccccc2c1=O

KRI-MAR-d2e3ef86-16
0.176

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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