Molecule Details

MAN-SYN-45e45961-4 View Submission
CCC(C)Oc1nc(C(N)=O)nn2c(F)ccc12
Molecular Properties
SMILES:
CCC(C)Oc1nc(C(N)=O)nn2c(F)ccc12
MW: 252.249
Fraction sp3: 0.36
HBA: 5
HBD: 1
Rotatable Bonds: 4
TPSA: 82.51
cLogP: 1.1446
Covalent Warhead: ✗
Covalent Fragment: ✗

α-Halogen substituted N-heterocycles

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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CCC(C)Oc1nc(C(N)=O)nn2c(Cl)ccc12

MAN-SYN-45e45961-9
0.631

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NC(=O)c1nc(O)c2ccc(F)n2n1

MAN-SYN-45e45961-5
0.460

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

MAN-SYN-45e45961-7
0.405

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CCOC(=O)c1nc(NC(C)=O)c2ccc(F)n2n1

MAN-SYN-45e45961-8
0.377

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

MAN-SYN-45e45961-2
0.284

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NC(=O)c1nc(O)c2ccc(Cl)n2n1

MAN-SYN-45e45961-10
0.278

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

MAN-SYN-45e45961-3
0.262

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CC[C@H](C)NC(=O)Cn1c(=O)c2nnc(C)n2c2ncccc21

MAR-TRE-9c797165-89
0.216

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CCC(C)N(C)C(=O)Cn1nnc2ccccc21

MAR-LAB-ca4662a6-7
0.212

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COC(=O)CN1C(=O)CN(c2nc(C)cc(C)n2)C1=O

MAR-TRE-f5c2d31c-62
0.205

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CCN(C(=O)c1ccc2c(c1)nnn2CC)c1cccc2ccccc12

UNK-UNK-2ede4078-55
0.204

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Cc1cc(C)c(C#N)c(SCC(N)=O)n1

MAR-TRE-0fda4e82-30
0.203

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CC(C)Cc1ccc(C#N)c(SCC(N)=O)n1

MAR-TRE-14ce9fd6-4
0.202

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Cn1nnc2cc(C(=O)N(CC(F)F)c3ccc(F)cc3)ccc21

UNK-UNK-2ede4078-57
0.200

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Cc1ccc(C#N)c(SCC(N)=O)n1

MAR-TRE-a3327163-37
0.197

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CCC(=O)Nc1ccc(N(Cc2ccccc2)C(=O)n2nnc3ccccc32)cc1

ALP-POS-a1bdc92a-1
0.196

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CCc1nc(SC(C)C(=O)Nc2ccc(F)cc2)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-86
0.196

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CC(C)OCCCC(=O)Nc1ccc(C(N)=O)cc1

KEN-ILL-f8fa3277-4
0.195

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CCc1nocc1NC(=O)[C@H]1COc2cc(F)ccc2C1

JAG-UCB-c61058a9-42
0.194

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CC(=O)N1CCN(Cc2ccc(-c3cc(C)nc(F)n3)c(F)c2)CC1

BEN-VAN-c986b20b-16
0.194

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CC[C@@H](NC(=O)Cn1c(=O)n(-c2ccc(F)cc2)c2ncccc21)c1ccc(OC)cc1

MAR-TRE-d0525fbf-89
0.193

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

BAR-COM-4e090d3a-62
0.191

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CN(CCO)CCCCNc1ncnn2c(F)ccc12

MAN-SYN-45e45961-6
0.191

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CCOC(=O)CC(=O)CSc1nc(C)cc(C)c1C#N

MAR-TRE-a3327163-6
0.191

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CCOC(=O)C1=CC(OC(CC)CC)C(NC(C)=O)C(N)C1

MAR-TRE-ebcc4ad6-33
0.191

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CCOC(=O)C1=CC(OC(CC)CC)C(NC(C)=O)C(N)C1

KEI-TRE-fa9ada3e-12
0.191

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

MAT-POS-b5746674-130
0.190

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CCC(C)C(C(=O)O)N(C(=O)Cc1c[nH]c2ccccc12)c1cncnc1

MAR-TRE-85681e92-69
0.190

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CCOC(=O)C(C#N)N(O)c1cncnc1

MAR-TRE-85681e92-35
0.190

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CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(N)=O

MAR-TRE-fd17a9b8-33
0.189

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CCOC(=O)CC(NC(=O)c1cncnc1)c1ccc(F)cc1F

MAR-TRE-a9136c7b-58
0.189

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CCCc1ccncc1NC(=O)[C@](C)(O)C(C)C

JOH-IMS-d6628593-1
0.188

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CC(C)CCNC(=O)c1nc(Cc2ccccc2)n(-c2ccccc2)n1

AAR-UNI-c25c2f1e-23
0.188

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CCOC(=O)c1csc(CC#N)n1

MAR-TRE-6c5ef77a-87
0.188

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COc1ccc(C(=O)NCC(N)=O)cc1

MAT-POS-162a9720-11
0.187

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CCn1cnnc1NC(=O)[C@H]1COc2cc(Cl)ccc2C1

JAG-UCB-c61058a9-4
0.186

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Cc1cc(C)c(C#N)c(SCC(=O)OC(C)C)n1

MAR-TRE-a3327163-21
0.186

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CC[C@H](N)C(=O)Nc1cnc(OC)c(C(N)=O)c1

MAR-TRE-67513f76-98
0.186

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CC(=O)OCCc1c[nH]c2ccc(F)cc12

SAN-PRS-3c4a6997-4
0.186

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CC(NC(=O)c1conc1CCl)C(N)=O

MAR-TRE-a78003aa-34
0.185

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CC(C)CC(Nc1cnc(CCl)[nH]1)C(N)=O

MAR-TRE-87acfbcc-11
0.185

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CC(C)c1noc(CCC(=O)Nc2ccc(N)nc2)n1

MAR-TRE-7f7bb9f0-99
0.185

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CC[C@@H](C)NC(=O)Cn1c(=O)c(=O)n(CC)c2ncccc21

MAR-TRE-9c797165-36
0.185

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C=C(CC)COC(=O)C(Cc1ccc(O)cc1)NC(=O)CC(C)C

VOL-CHA-d666e5ae-1
0.185

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NCc1ccc(C(N)=O)cc1

KEN-ILL-f8fa3277-1
0.185

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Cc1nnc2c(=O)n(CC(=O)NCC(C)C)c3cccnc3n12

MAR-TRE-9c797165-45
0.184

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CCc1ccncc1NC(=O)[C@](C)(O)C(C)C

JOH-IMS-d6628593-3
0.183

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CC(=O)OCC(COC(C)=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-48
0.183

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CCOC(=O)CC(=O)CSc1nccc(N(C)C)c1C#N

MAR-TRE-6c5ef77a-37
0.183

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Cn1cncc1CNC(=O)Nc1cccc(OCC(F)F)n1

BAR-COM-4e090d3a-52
0.182

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NC(=O)c1nc(F)cnc1OCC(=O)N1CCC(C(=O)N2CCCCC2)CC1

JON-CHE-41f76505-2
0.182

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CCc1nc(SC(C)C(=O)Nc2ccc(Cl)cc2)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-85
0.182

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CCc1nc2ccccc2n1CC(=O)Nc1c(F)ccnc1F

BAR-COM-0f94fc3d-52
0.182

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CC(Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)OC(=O)c1ccc(S(N)(=O)=O)cc1

MAK-UNK-de9577cf-11
0.181

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Cc1ccc(-n2ncc3c(=O)n(CC(N)=O)cnc32)cc1C

JAG-UCB-ef2c0e8e-4
0.181

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CC(=O)OCC(C(=O)N1CCN(C)CC1)c1c[nH]c2ncccc12

NIC-BIO-2722da07-1
0.180

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CCc1nc(SCC(=O)OC(C)C)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-15
0.180

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Cc1cc(C)nc(SC(C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)n1

MAR-TRE-f5c2d31c-72
0.180

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CCN1C[C@H](C(=O)Nc2ccc(N)nc2)CC1=O

MAR-TRE-7f7bb9f0-86
0.180

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Cc1cnc2cc(C(=O)N[C@@H](C)C(N)=O)ccn12

RAF-POL-b61b4b25-6
0.180

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O=C(On1nnc2ccccc21)c1ccc(OC(F)(F)F)cc1

ANT-OPE-45835252-2
0.180

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CC(C)COc1cn(-c2ccccc2)nc1C(=O)N1CC(F)CC1C#N

UNK-CYC-68f84b31-57
0.179

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NC(=O)Cn1cnc2c(nnn2-c2cccc(Cl)c2)c1=O

JAG-UCB-ef2c0e8e-1
0.179

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CCN(Cc1cc(Cl)c(Cl)cc1OC)C(=O)C1CCN(C(C)=O)C1

JUL-TUD-06b2044f-114
0.179

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NC(=O)CN1CCCN(C(=O)CCSc2ccc(F)cc2)CC1

RED-RED-10c9212c-2
0.179

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CC(C)n1cnnc1CNC(=O)C1CCOc2ccccc21

NAU-LAT-8502cac5-9
0.178

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CCCCSC(C)C(=O)Nc1ccc(C(N)=O)cc1-n1ccnc1

TAT-ENA-80bfd3e5-38
0.178

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CCc1nc(SC(C)C(=O)Nc2ccccc2Cl)[nH]c(=O)c1C#N

MAR-TRE-a3327163-75
0.178

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CCCC(NC(=O)C(C)N)C(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-56
0.178

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CCN(Cc1ccon1)C[C@@H]1CC[C@H](C(N)=O)C1

LIZ-THE-8e85e675-2
0.178

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CCOC(=O)c1cc2c(=O)[nH]c(=O)n(CC)c2nc1C

MAT-POS-b5746674-135
0.178

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CCOC(=O)C(C)NC(=O)C(C)NC(=O)c1cccc(-n2nccc2C(F)(F)F)c1

UNK-CYC-68f84b31-62
0.178

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Cc1nc(SCC(N)=O)c(C#N)c(C)c1C

MAR-TRE-0fda4e82-22
0.177

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CCNC(=O)[C@@H]1C[C@H](N)CN1C(=O)c1ccnc(OC)c1

MAT-POS-ea426761-60
0.177

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CCOC(=O)c1[nH]c(CN(Cc2ccc(OC)cc2)S(C)(=O)=O)c(C)c1C

MAT-POS-b5746674-63
0.177

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

MAR-TRE-7f7bb9f0-67
0.177

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COc1ccc2nnc(CNC(=O)c3cncnc3)n2n1

MAR-TRE-e82e6c98-97
0.177

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Cc1cc(C)c(C#N)c(SCC(=O)Nc2ccc(C(N)=O)cc2)n1

MAR-TRE-1c920f6f-20
0.177

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CCC(NC(=O)c1conc1CCl)C(=O)OC

MAR-TRE-a78003aa-67
0.176

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CCN(C(=O)c1cccc(-n2ncc(C#N)c2N)c1)C(C)CS(=O)(=O)CC

UNK-CYC-68f84b31-12
0.176

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CCN(CC(C)C#N)C(=O)c1cccc(-n2nccc2C(F)(F)F)c1

UNK-CYC-68f84b31-31
0.176

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CCOC(=O)COc1nc2c(cc1C#N)CCC2

MAR-TRE-1c920f6f-68
0.176

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CCCCC(=O)N1CSC[C@H]1C(=O)Nc1ccc(N)nc1

MAR-TRE-74c6519b-50
0.175

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CCC(C)NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(OC)cc1

MAT-POS-b5746674-62
0.175

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CCC(C)NC(=O)COc1c(C)cccc1C

ALE-UNK-fca05062-5
0.175

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CCOC(=O)C(Nc1cnc(CCl)[nH]1)C(=O)OCC

MAR-TRE-87acfbcc-13
0.175

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COc1ccc(N(c2cc(F)c(N3CCN(C(=O)CCl)CC3)c(F)c2)c2ncccn2)cc1

NIM-UNI-310206f0-11
0.175

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CCC(C)N(CC(=O)OC)C(=O)c1cccc(-n2ncc(C#N)c2N)c1

UNK-CYC-68f84b31-61
0.175

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Cc1nc2ncc3c(=O)n(CC(=O)O)ccc3n2n1

MAR-TRE-f5c2d31c-78
0.174

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CN1[C@@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H](O)C2

MAR-TRE-fffca54f-90
0.174

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CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NCC(N)=O

FAR-UNI-124f5ee8-1
0.173

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COc1ccc(N(C)C(=O)Cn2nnc3ccccc32)cc1OC

UNK-UNK-2ede4078-94
0.173

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CCc1nc(SCC(=O)Nc2ccc(F)cc2)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-92
0.173

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CCOC(=O)C(C)n1ccn(C(C)C(=O)OCC)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-80
0.173

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Cc1noc(CC(NC(=O)C(C)Cn2ccnc2)c2ccccc2)n1

BAR-COM-4e090d3a-38
0.173

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CCN(C(=O)CC1CCCC(C(F)F)C1O)c1cncc2ccccc12

MAK-UNK-c749d764-24
0.173

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CCN(C)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-54
0.173

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NC(=O)c1ncn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)n1

MAR-TRE-fffca54f-44
0.173

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NC(=O)c1ncn(C2OC(CO)C(O)C2O)n1

KEI-TRE-fa9ada3e-17
0.173

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NC(=O)c1ncn(C2OC(CO)C(O)C2O)n1

MAR-TRE-ebcc4ad6-11
0.173

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Discussion:

Contributor: Mangala Phadte, Syngenta Biosciences Pvt Limited - Mon, 20 Apr 2020 09:56:47 +0000