Molecule Details

MAT-POS-162a9720-13 View Submission
COCCn1ccc(Br)cc1=O
Molecular Properties
SMILES:
COCCn1ccc(Br)cc1=O
MW: 230.99
Fraction sp3: 0.38
HBA: 3
HBD: 0
Rotatable Bonds: 3
TPSA: 31.23
cLogP: 1.26
Covalent Warhead: ✗
Covalent Fragment: ✗
Order Status
Shipped: 2021-04-16

Filter9_metal

Filter82_pyridinium

aryl bromide

4-halopyridine

COCCn1cc(CCNC(=O)c2cncc(Br)c2)c2cccnc21

MAR-TRE-3159af1a-38
0.239

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COCCn1cc(CC(=O)NC(C)C)c2cccnc21

MAR-TRE-3159af1a-100
0.237

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COCCn1cc(CC(=O)Nc2cccc(C)c2)c2cccnc21

MAR-TRE-3159af1a-85
0.235

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CCC(=O)NCCc1cn(CCOC)c2ncccc12

MAR-TRE-3159af1a-98
0.231

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CC(C)CCN1C(=O)C(=O)c2cc(Br)ccc21

LOR-NOR-c954e7ad-3
0.231

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COCCn1cc(CC(=O)NCc2ccccc2F)c2cccnc21

MAR-TRE-3159af1a-5
0.226

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COCCn1cc(CC(=O)NCc2ccccc2)c2cccnc21

MAR-TRE-3159af1a-14
0.225

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COCCN1C(=O)c2ccc(C(=O)Nc3cccnc3)cc2C1=O

MAR-TRE-4b834d9a-43
0.225

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COCCN1C(=O)c2ccc(C(=O)Nc3cccnc3)cc2C1=O

KEI-TRE-d5e2018a-58
0.225

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COc1ccccc1OCCNC(=O)c1cc(=O)ccn1C

PET-UNK-752bebd6-1
0.224

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COCCn1cc(CC(=O)NCc2cccc(C)c2)c2cccnc21

MAR-TRE-3159af1a-4
0.224

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CCc1cccc(NC(=O)Cc2cn(CCOC)c3ncccc23)c1

MAR-TRE-3159af1a-47
0.221

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COCCn1cc(CC(=O)NC(C)(C)C)c2cccnc21

MAR-TRE-3159af1a-13
0.221

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COCCn1cc(CCNC(=O)C(C)C)c2cccnc21

MAR-TRE-3159af1a-94
0.218

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COCCn1cc(CC(=O)Nc2cccc(SC)c2)c2cccnc21

MAR-TRE-3159af1a-59
0.213

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COCCn1cc(CC(=O)NC2CCCC2)c2cccnc21

MAR-TRE-3159af1a-73
0.210

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COCCn1cc(CC(=O)NC(C)c2ccccn2)c2cccnc21

MAR-TRE-3159af1a-22
0.207

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COc1ccncc1NC(=O)Cn1ccc2ccc(Br)cc21

BAR-COM-0f94fc3d-60
0.205

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COCCn1cc(CC(=O)NC2CCCCC2)c2cccnc21

MAR-TRE-3159af1a-49
0.205

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COCCn1cc(CCNC(=O)c2ccccc2F)c2cccnc21

MAR-TRE-3159af1a-68
0.205

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COCCn1cc(CCNC(=O)c2cc(F)cc(F)c2)c2cccnc21

MAR-TRE-3159af1a-3
0.205

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COCCN1C[C@H](C(=O)Nc2ccc(N)nc2)CC1=O

MAR-TRE-7f7bb9f0-67
0.203

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COCCn1cc(CCNC(=O)c2ccnn2C)c2cccnc21

MAR-TRE-3159af1a-34
0.200

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COCCNc1ccsc1

MAK-UNK-acefcb18-13
0.200

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COCCn1cc(CC(=O)Nc2ccc(F)cc2)c2cccnc21

MAR-TRE-3159af1a-18
0.200

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COc1ccccc1OCCN1C(=O)C(=O)c2cc(Br)cc(C)c21

LOR-NOR-30067bb9-4
0.200

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COCCn1cc(CCNC(=O)c2ccncc2)c2cccnc21

MAR-TRE-3159af1a-27
0.200

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COCCn1cc(CCNC(=O)c2cccc(Cl)c2)c2cccnc21

MAR-TRE-3159af1a-25
0.198

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COCCn1cc(CC(=O)Nc2cc(Cl)ccc2C)c2cccnc21

MAR-TRE-3159af1a-46
0.198

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COCCn1c(C)cnc1CCNS(=O)(=O)c1cccnc1

MAT-POS-b5746674-31
0.198

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COCCn1cc(CCNC(=O)Nc2cc(Cl)cc(Cl)c2)c2cccnc21

MAR-TRE-3159af1a-30
0.196

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COCC(NC(=O)CC1C(=O)Nc2ccc(F)cc21)c1cccc(Br)c1

BAR-COM-0f94fc3d-3
0.196

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O=C1CC[C@H](C(=O)Nc2cccc(Br)c2)N1

JAG-UCB-ef2c0e8e-2
0.194

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COCCn1cc(CCNC(=O)Nc2cc(F)c(F)c(F)c2)c2cccnc21

MAR-TRE-3159af1a-12
0.194

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COC(=O)CC(NC(=O)c1cncnc1)c1cccc(Br)c1

MAR-TRE-4f781e27-71
0.192

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COCCc1cc(Br)sc1CN1CCN(C(=O)CCl)CC1

JOH-UNI-27ac80fd-39
0.192

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COc1ccc(Br)cc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-8190bb11-78
0.192

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COc1cccc(CCn2ccn(CCc3cccc(OC)c3)c2=[Au+]Cl)c1

MAR-TRE-d3c2bf0e-54
0.191

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COc1ccc(Br)cc1Cc1nc(C)cc(-n2cc(F)c(=O)[nH]c2=O)n1

MAR-TRE-f5c2d31c-4
0.191

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Cc1cc(C)cc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1

JAR-KUA-8c13982c-6
0.191

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Cc1cc(C(C)(C)C)ccc1OC[C@H](O)Cn1cnccc1=O

FRA-BIO-8bf1eac9-7
0.190

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COCCn1cc(CCNC(=O)Nc2ccc(F)cc2F)c2cccnc21

MAR-TRE-3159af1a-15
0.189

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COCCn1cc(CCNC(=O)Nc2cccc(F)c2C)c2cccnc21

MAR-TRE-3159af1a-55
0.189

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COC(=O)C(Cc1ccc(O)cc1)n1ccn(C)c1=[Au+]Cl

MAR-TRE-4f39ef4a-52
0.189

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O=C1C(=O)N(Cc2ccccc2)c2cc(Br)ccc21

LOR-NEU-c8f11034-9
0.188

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COc1ccc2c(ccn2CC(=O)Nc2cccnc2)c1

MAR-TRE-67513f76-55
0.188

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COCC[S+]([O-])Cc1cccc(NC(=O)c2cncnc2)c1

MAR-TRE-4f781e27-47
0.188

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Cc1cc(Br)cc2c1N(CCBr)C(=O)C2=O

LOR-NEU-c8f11034-7
0.188

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COC(=O)C(NC(=O)c1cncnc1)c1cccc(Br)c1

MAR-TRE-4f781e27-45
0.187

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N#CCNC1CC(=O)N(c2ccc(Br)cc2)C1=O

MAR-TRE-0fda4e82-83
0.186

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COCCn1cc(CCNC(=O)Nc2ccc(F)c(Cl)c2)c2cccnc21

MAR-TRE-3159af1a-64
0.186

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COC(=O)c1cc(Br)cc2c1NC(=O)C2=O

LOR-NOR-30067bb9-15
0.185

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COCCCn1c(C(=O)Nc2cccnc2)cc2c(=O)n3ccccc3nc21

MAR-TRE-d0525fbf-35
0.184

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COCCCn1c(C(=O)Nc2cccnc2)cc2c(=O)n3ccccc3nc21

KEI-TRE-d5e2018a-11
0.184

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COc1ccc(Cn2ccn(Cc3ccc(OC)cc3)c2=[Au+]Cl)cc1

MAR-TRE-d3c2bf0e-70
0.183

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COCCn1c(=O)n([C@H]2CCCN(C(=O)NC(C)(C)C)C2)c2ncccc21

MAR-TRE-9c797165-97
0.183

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COCCOC(=O)c1cc2c(=O)[nH]c(=O)n(CCc3ccccc3)c2nc1C

MAT-POS-b5746674-134
0.182

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COCCc1ccc(Cl)cc1CN1CCN(C(=O)CCl)CC1

MED-COV-4280ac29-37
0.182

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COc1ccc2[nH]cc(CCn3ccn(CCc4c[nH]c5ccc(OC)cc45)c3=[Au+]Cl)c2c1

MAR-TRE-d3c2bf0e-32
0.182

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O=C1Nc2ccc(Br)cc2/C1=N/NCc1ccc(Cl)cc1

NAU-LAT-1b663c1e-4
0.182

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COCCc1ccc(Cl)cc1CN1CC2CC1CN2C(=O)CCl

MAK-UNK-ec98eaf6-17
0.181

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COc1ccc(CCC(=O)Nc2ccc(-n3cc(Br)cn3)nc2)cc1OC

MAR-TRE-74c6519b-67
0.180

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COc1ccc2c(ccn2CCC(=O)NCCC(=O)O)c1

MAR-TRE-fd17a9b8-73
0.179

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

LOR-NOR-30067bb9-6
0.179

View
COc1ccc(CN2C(=O)C(=O)c3cc(Br)cc(C)c32)cc1OC

LOR-NOR-30067bb9-7
0.179

View
Cn1ccnc1C(NC(=O)c1cncnc1)c1ccc(Br)cc1

MAR-TRE-8190bb11-89
0.179

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COCCN1C(=O)CC(CNC(=O)c2cncnc2)C1c1cnn(C)c1

MAR-TRE-e82e6c98-49
0.179

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CCOC(=O)c1nc(N(C)C)c2ccc(Br)n2n1

MAN-SYN-45e45961-2
0.178

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CN(C(=O)c1ccc(Cl)c(NC(=O)Cn2cc(Br)ccc2=O)c1)c1ccccc1

BAR-COM-0f94fc3d-1
0.178

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COCCn1cc(C2C(CNC(=O)c3cncnc3)CC(=O)N2C(C)(C)C)cn1

MAR-TRE-c317dd82-20
0.178

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COCCn1cc(C2OCCC2C(=O)Nc2cccnc2)cn1

MAR-TRE-2fd8122f-12
0.178

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O=C1c2ccc(Br)cc2C(=O)N1c1cccnc1

MAR-TRE-04c86cea-13
0.176

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CCCCN1C(=O)C(=O)c2cc(Br)cc(C)c21

LOR-NOR-c954e7ad-2
0.176

View
COc1cc2ncn(CCCC(=O)Nc3cccnc3)c(=O)c2cc1OC

MAR-TRE-2fd8122f-100
0.176

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O=C(CNC(=O)c1cncnc1)Nc1cccc(Br)c1

MAR-TRE-4f781e27-43
0.176

View
O=C1Nc2ccc(Br)cc2/C1=N/NCc1ccc(Br)cc1

NAU-LAT-1b663c1e-5
0.176

View
CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@@]1(C)Cc1ccc(Br)cc1

HAO-BIO-c9aafde3-10
0.176

View
COC(=O)Cn1ccn(CC(=O)OC)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-65
0.175

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CCn1c(=O)c(=O)n(CC(=O)NCCOC)c2cccnc21

MAR-TRE-7f7bb9f0-39
0.175

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COCCS(=O)(=O)Cc1cccc(NC(=O)c2cncnc2)c1

MAR-TRE-8190bb11-4
0.175

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COCCn1c(C)cnc1CCNS(=O)(=O)c1c(C)nn(C)c1C

MAT-POS-b5746674-32
0.175

View
COc1cc(OC)cc(-n2ccn(C)c2=[Au+]Cl)c1

MAR-TRE-4f39ef4a-65
0.175

View
O=C(Cn1ccn(CC(=O)c2ccc(Br)cc2)c1=[Au+]Cl)c1ccc(Br)cc1

MAR-TRE-d3c2bf0e-79
0.175

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COC(=O)C(Cc1c[nH]c2ccc(Br)cc12)NC(=O)c1cncnc1

MAR-TRE-4f781e27-26
0.174

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Cc1cnc2nc(C(=O)Nc3nc4cc(Br)ccn4n3)nn2c1

WIL-UNI-2a57d06c-20
0.174

View
COCCOc1cnc(NS(=O)(=O)c2ccccc2)nc1

MAR-TRE-3724962b-32
0.174

View
O=C1C(=O)N(Cc2ccc(Br)cc2)c2c(Br)cccc21

LOR-NEU-c8f11034-2
0.174

View
COCCn1c(=O)n([C@H]2CCCN(S(=O)(=O)c3cn(C)cn3)C2)c2ncccc21

MAR-TRE-67513f76-28
0.173

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COCCC(NC(=O)c1cncnc1)c1ccc(Cl)cc1

MAR-TRE-66ac689e-79
0.173

View
O=C(NCCCn1ccc(=O)[nH]c1=O)c1cncnc1

MAR-TRE-c317dd82-92
0.173

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COc1ccc(C(CN(C)C)NC(=O)c2cncnc2)cc1

MAR-TRE-799db12b-94
0.173

View
Cc1nc(CN2C(=O)C(=O)c3cc(Br)ccc32)cs1

LOR-NOR-c954e7ad-1
0.173

View
Cn1c(=O)c2ccn(CC(=O)Nc3cccnc3)c2n(C)c1=O

MAR-TRE-9c797165-21
0.173

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N#Cc1cccnc1SCC(=O)Nc1cccc(Br)c1

MAR-TRE-1c920f6f-44
0.173

View
COc1nscc1NC(=O)NC(CO)c1ccc(F)cc1F

WIL-UNI-1faa9b10-26
0.173

View
O=C1Nc2ccc(Br)cc2C1=O

LOR-NEU-c8f11034-3
0.172

View
O=C1Cc2ccc(Br)cc2N1

MAT-POS-162a9720-3
0.172

View
O=C1Nc2cc(Br)ccc2C1=O

LOR-NEU-c8f11034-4
0.172

View
COc1cc(Cl)c(Cl)cc1CNC(=O)Cc1cn(C)c2cccc(F)c12

JUL-TUD-06b2044f-35
0.172

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Cc1ccn(CC(=O)NCc2nccn2CCc2ccccc2)c(=O)c1

BAR-COM-0f94fc3d-4
0.172

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Discussion:

Contributor: Matthew Robinson, PostEra - Sun, 18 Apr 2021 04:02:48 +0000