Molecule Details

AMI-CSI-2ea5bed6-7 View Submission
O=C1C2C=CC=CC2[Se]N1c1cccc2ccccc12
Molecular Properties
SMILES:
O=C1C2C=CC=CC2[Se]N1c1cccc2ccccc12
MW: 326.257
Fraction sp3: 0.12
HBA: 1
HBD: 0
Rotatable Bonds: 1
TPSA: 20.31
cLogP: 3.3363
Covalent Warhead: ✗
Covalent Fragment: ✔️

contains_metal

heavy metal

Any atoms except organogens, halogens, P, S, K, Na, Mg, Ca

Filter9_metal

Si,B,Se atoms

unacceptable atoms

Undesirable_Elements_Salts

O=C(CCl)N1CCCC(c2nc3ccccc3s2)C1

AAR-POS-d2a4d1df-30

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NS(=O)(=O)c1ccc2c(N3[Se]C4C=CC=CC4C3=O)cccc2c1

AMI-CSI-2ea5bed6-9
0.603

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O=C1C2C=CC=CC2[Se]N1c1ccc2ccccc2c1

AMI-CSI-2ea5bed6-8
0.464

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O=C1C2C=CC=CC2[Se]N1c1cccc(O)c1

AMI-CSI-2339ae1c-1
0.448

View
O=C1C2C=CC=CC2[Se]N1c1ccc(O)cc1

AMI-CSI-2339ae1c-2
0.438

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O=C1C2C=CC=CC2[Se]N1c1cccc(F)c1

AMI-CSI-2339ae1c-4
0.426

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O=C1C2C=CC=CC2[Se]N1c1ccc(F)cc1

AMI-CSI-2ea5bed6-2
0.415

View
O=C1C2C=CC=CC2[Se]N1c1cc(O)cc(O)c1

AMI-CSI-2ea5bed6-1
0.415

View
NC(=O)c1cccc(N2[Se]C3C=CC=CC3C2=O)c1

AMI-CSI-2ea5bed6-3
0.403

View
NS(=O)(=O)c1cccc(N2[Se]C3C=CC=CC3C2=O)c1

AMI-CSI-2ea5bed6-12
0.397

View
O=C1C2C=CC=CC2[Se]N1c1ccc(O)c(O)c1

AMI-CSI-2339ae1c-3
0.397

View
NC(=O)c1ccc(N2[Se]C3C=CC=CC3C2=O)cc1

AMI-CSI-2ea5bed6-4
0.397

View
NS(=O)(=O)c1ccc(N2[Se]C3C=CC=CC3C2=O)cc1

AMI-CSI-2ea5bed6-11
0.391

View
O=C1C2C=CC=CC2[Se]N1CCO

AMI-CSI-2ea5bed6-5
0.381

View
NS(=O)(=O)c1ccc2ccc(N3[Se]C4C=CC=CC4C3=O)cc2c1

AMI-CSI-2ea5bed6-10
0.354

View
CC(C)(CO)N1[Se]C2C=CC=CC2C1=O

AMI-CSI-2ea5bed6-6
0.343

View
O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1

DAR-DIA-0f7b7cd9-1
0.325

View
O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1

HAO-BIO-c9aafde3-2
0.325

View
O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1cccc(Cl)c1

DAR-DIA-0f7b7cd9-2
0.313

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C[C@@]1(c2cccc(CNC(=O)[C@H]3CC(=O)N(c4cccc5ccccc45)C3)c2)NC(=O)NC1=O

VLA-UNK-c3e99b7a-4
0.269

View
CN1CCN(c2cncc3ccccc23)C(=O)C1c1cccc(Cl)c1

MAT-POS-24589f88-14
0.261

View
CN1CCN(c2cncc3ccccc23)C(=O)[C@H]1c1cccc(Cl)c1

BEN-DND-d1eb1f41-7
0.261

View
O=C1C(c2cccc(Cl)c2)CCC(C2CO2)N1c1cncc2ccccc12

MIC-UNK-0a05c952-2
0.258

View
O=C1C(c2cccc(Cl)c2)CNN1c1cncc2ccccc12

PET-UNK-7b413b46-6
0.256

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O=C1[C@H](c2cccc(Cl)c2)CNN1c1cncc2ccccc12

PET-UNK-7b413b46-2
0.256

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O=C1CC(c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

VLA-UCB-1dbca3b4-6
0.256

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N#C[C@H]1CC[C@@H](c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-3e354a91-1
0.253

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CN1CC(=O)N(c2cncc3ccccc23)C(=O)[C@@H]1c1cccc(Cl)c1

PET-UNK-689df078-4
0.247

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N#C[C@H]1CN[C@@H](c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-194f9da3-1
0.245

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O=C1NC[C@@H](c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-abc197b8-1
0.245

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O=C1NCC(c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

VLA-UCB-1dbca3b4-18
0.245

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O=C1COC(c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

VLA-UNK-db5e3064-1
0.242

View
O=C1CO[C@@H](c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-689df078-2
0.242

View
O=C1OC(c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

VLA-UNK-db5e3064-2
0.242

View
O=C1NC(c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

VLA-UCB-1dbca3b4-17
0.242

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O=C1N[C@@H](c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-4dc48bbe-6
0.242

View
N#CN1CC(c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-7b413b46-8
0.240

View
O=C1C(=O)N(Cc2cncc3ccccc23)c2cc(-c3cccc(Cl)c3)ccc21

DAR-DIA-53551c05-12
0.240

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N#CN1C[C@@H](c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-7b413b46-4
0.240

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O=C1C(c2cccc(Cl)c2)CCN1c1cncc2ccccc12

PET-UNK-c9c1e0d8-4
0.239

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O=C1C(c2cccc(Cl)c2)CCN1c1cncc2ccccc12

GIA-UNK-80c9bc96-1
0.239

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O=C1[C@@H](c2cccc(Cl)c2)CCN1c1cncc2ccccc12

EDG-MED-5d232de5-7
0.239

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O=C1[C@H](c2cccc(Cl)c2)CCN1c1cncc2ccccc12

EDG-MED-5d232de5-8
0.239

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CN1C[C@@H]2CC[C@H](C1)N(S(=O)(=O)c1cccc3ccccc13)C2

CLI-SEL-cf46d3af-1
0.239

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N#CN1CCC(c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-7b413b46-7
0.237

View
N#CN1CC[C@@H](c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-7b413b46-3
0.237

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O=C1CN[C@@H](c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-689df078-3
0.237

View
O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1

MED-COV-4280ac29-31
0.235

View
O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1

AAR-POS-d2a4d1df-40
0.235

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O=C1C(c2cccc(Cl)c2)CCCN1c1cncc2ccccc12

PET-UNK-c9c1e0d8-3
0.234

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O=C(CCl)N1CCN([C@@H](c2cccc3ccccc23)N2CCCOCC2)CC1

JOO-IND-3132366c-1
0.234

View
CCN1C[C@@H](c2cccc(Cl)c2)C(=O)N(c2cncc3ccccc23)C1=O

PET-UNK-7a31b064-2
0.232

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

DRR-IMP-db50bf6e-4
0.232

View
O=C1CC[C@@H](c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-689df078-1
0.232

View
O=C1[C@H](c2cccc(Cl)c2)CCNN1c1cncc2ccccc12

PET-UNK-7b413b46-1
0.232

View
O=C1CCC(c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

VLA-UCB-1dbca3b4-10
0.232

View
O=C1C(c2cccc(Cl)c2)CCNN1c1cncc2ccccc12

PET-UNK-7b413b46-5
0.232

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

UNK-UNK-2ede4078-6
0.231

View
CN1C[C@H](C#N)N(c2cncc3ccccc23)C(=O)[C@@H]1c1cccc(Cl)c1

PET-UNK-194f9da3-2
0.230

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O=C1C(c2cccc(Cl)c2)OCCN1c1cncc2ccccc12

ALP-UNI-58319883-2
0.229

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O=C1[C@H](c2cccc(Cl)c2)OCCN1c1cncc2ccccc12

PET-UNK-431b3bfb-1
0.229

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O=C1C(=O)N(Cc2cncc3ccccc23)c2ccccc21

DAR-DIA-53551c05-6
0.229

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CC(=O)N1CCC2(CC1)CCN(c1cncc3ccccc13)C(=O)C2c1cccc(Cl)c1

MIC-UNK-d854bf4c-3
0.229

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CC(=O)N1CCC2(CC1)CN(c1cncc3ccccc13)C(=O)C2c1cccc(Cl)c1

MIC-UNK-d854bf4c-1
0.229

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O=C1C(c2cccc(Cl)c2)N(CC2CCCCC2)C(=O)N1c1cncc2ccccc12

VLA-UCB-1dbca3b4-12
0.229

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O=C1N(c2cccc(Cl)c2)CCN1c1cncc2ccccc12

PET-UNK-7be94445-2
0.227

View
CN1C[C@@H](c2cccc(Cl)c2)C(=O)N(c2cncc3ccccc23)C1=O

PET-UNK-7a31b064-1
0.227

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N#C[C@H]1C[C@@H](c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-5ddd54c7-2
0.227

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O=c1sn(-c2cncc3ccccc23)c(=O)n1Cc1cccc(Cl)c1

DAR-DIA-0f7b7cd9-4
0.226

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

MAK-UNK-6ca90168-1
0.225

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O=C1N[C@@H](c2ccc(Cl)cc2)C(=O)N1c1cncc2ccccc12

PET-UNK-4dc48bbe-8
0.225

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O=C1C(=O)N(Cc2cncc3ccccc23)c2cc(Br)ccc21

DAR-DIA-53551c05-10
0.225

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O=C1[C@H]2c3cc(Cl)ccc3CN2CCN1c1cncc2ccccc12

BEN-DND-d1eb1f41-8
0.224

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O=C1CCN(Cc2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

DAR-DIA-b80f1cd7-2
0.224

View
O=C1C(c2ccc(Cl)c(Cl)c2)CCC(C2CO2)N1c1cncc2ccccc12

MIC-UNK-0a05c952-4
0.224

View
CC#CC(=O)N1CCN(Cc2cccc3ccccc23)CC1

JOO-IND-6372a4f3-5
0.224

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O=C1N(c2cccc(Cl)c2)CCCN1c1cncc2ccccc12

PET-UNK-7be94445-1
0.222

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O=C1C(c2cccc(Cl)c2)CC(C2CO2)N1c1cncc2ccccc12

MIC-UNK-0a05c952-1
0.222

View
O=C1[C@H]2c3cc(Cl)ccc3CCN2CCN1c1cncc2ccccc12

BEN-DND-d1eb1f41-9
0.222

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

JOO-IND-6372a4f3-4
0.220

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O=C(CCl)N1CC2CC1CN2Cc1cccc2ccccc12

MAK-UNK-3f402c2b-14
0.218

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O=c1sn(-c2cncc3ccccc23)c(=O)n1Cc1ccccc1

DAR-DIA-0f7b7cd9-3
0.218

View
N#C[C@H]1CO[C@@H](c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-5ddd54c7-1
0.218

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CN1CCN(C(=O)Cc2cncc3ccccc23)CC1

MIC-UNK-a28eba03-2
0.217

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O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(Cc2cccc3ccccc23)CC1

KRI-MAR-d2e3ef86-6
0.216

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NS(=O)(=O)c1ccc(N2CCC(Nc3cccc4ccccc34)CC2)cc1

WAR-XCH-b6889685-28
0.216

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O=C1C(c2ccc(Cl)cc2)CCCN1c1cncc2ccccc12

ALP-POS-ce760d3f-8
0.215

View
O=C(c1cccc2ccccc12)N1Cc2ccccc2C(c2ccccc2)C1

JAR-IMP-ed466bb3-3
0.215

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O=c1c(-c2cccc(Cl)c2)cccn1-c1cncc2ccccc12

DAR-DIA-5d6f1b43-1
0.215

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CS(=O)(=O)N1CCC2(CC1)CN(c1cncc3ccccc13)C(=O)C2c1cccc(Cl)c1

MIC-UNK-d854bf4c-5
0.215

View
CS(=O)(=O)N1CCC2(CCN(c3cncc4ccccc34)C(=O)C2c2cccc(Cl)c2)CC1

MIC-UNK-d854bf4c-7
0.215

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O=C(CCl)N1CC2CC1CN2S(=O)(=O)c1ccc(Cc2cccc3ccccc23)cc1

MAK-UNK-10799360-35
0.214

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CC(=O)N1CCC2C(C1)CN(c1cncc3ccccc13)C(=O)C2c1cccc(Cl)c1

MIC-UNK-9582b2c5-1
0.213

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O=C1CN(c2cncc3ccccc23)C(=O)N1Cc1cccc(Cl)c1

DAR-DIA-0f7b7cd9-5
0.213

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(Cc3cccc4ccccc34)cc2)CC1

MED-COV-4280ac29-5
0.213

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O=C1CC(Oc2cc(Cl)cc(-c3ccc4c(c3)N(Cc3cncc5ccccc35)C(=O)C4=O)c2)N1

DAR-DIA-53551c05-11
0.212

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

JOO-IND-6372a4f3-6
0.212

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CC1=NC(Cc2ccccc2)C(=O)Nc2c1ccc1ccccc21

UNK-UNK-2ede4078-101
0.211

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

UNK-UNK-2ede4078-59
0.211

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O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1c1cccnc1

MIH-UNI-e573136b-2
0.210

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

MAK-UNK-6ca90168-2
0.210

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Discussion:

Contributor: Amit A. Vernekar, CSIR-CLRI, Chennai, India - Thu, 02 Apr 2020 19:14:48 +0000