Molecule Details

JAR-KUA-672ec752-4 View Submission
c1cc(CN2CC3(CCOC3)C2)c2cccnc2c1
Molecular Properties
SMILES:
c1cc(CN2CC3(CCOC3)C2)c2cccnc2c1
MW: 254.333
Fraction sp3: 0.44
HBA: 3
HBD: 0
Rotatable Bonds: 2
TPSA: 25.36
cLogP: 2.4571
Covalent Warhead: ✗
Covalent Fragment: ✗

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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Oc1cccnc1CN1CCC2(CCOCC2)C1

RAF-POL-950dada1-18
0.309

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c1ccc(N2CCC3(CCOC3)C2)nc1

SAN-PRI-c9355cc8-1
0.303

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Cc1ccnc(CN2CCCC3(CCOC3)C2)c1

JAR-KUA-672ec752-10
0.294

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CCCCc1nc(CN(C)Cc2cccc3ncccc23)c[nH]1

MAT-POS-ea426761-73
0.286

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c1cnc(N2CCC3(CCOC3)C2)cn1

AAR-POS-0daf6b7e-27
0.282

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c1cncc(N2CCC3(CCOC3)C2)c1

SAN-PRI-c9355cc8-2
0.278

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O=C(Cc1c[nH]c2ncccc12)NC1(C(=O)O)CCOC1

MAR-TRE-3159af1a-76
0.247

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Fc1cccc(CNCc2ccco2)c1-c1cnc(N2CCC3(CCOC3)C2)cn1

RAF-UNK-26121f85-10
0.245

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Cc1ncc(C(=O)NC2COCC2Cc2ccnc3ccccc23)c(=O)[nH]1

MAR-TRE-c8530538-13
0.238

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O=C(CCn1cnc2ccccc21)Nc1cccc2ncccc12

TAT-ENA-80bfd3e5-19
0.232

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O=C(Nc1cccnc1)Nc1cccc(-c2ccnc(N3CCC4(CCOC4)C3)c2)c1

AHN-SAT-d468bb5b-1
0.223

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Cc1ccc(NC(=O)c2cccc3ncccc23)c2cccnc12

COM-UCB-1ef4e90e-1
0.220

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Fc1cc(CNCc2ccco2)ccc1C1CC2(CCOC2)CN1c1cnccn1

RAF-UNK-26121f85-8
0.219

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O=C(Nc1cccc2ncccc12)c1c[nH]c2ncncc12

COM-UCB-8c7d23dc-8
0.216

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O=C(Nc1ccccc1)Nc1cncc2ncccc12

SID-ELM-2583a2cd-20
0.216

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Fc1cccc(C(NCc2ccco2)C2CC3(CCOC3)CN2c2cnccn2)c1

RAF-UNK-26121f85-5
0.216

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Fc1cccc(CNCc2ccc(-c3cncc(N4CCC5(CCOC5)C4)n3)o2)c1

RAF-UNK-26121f85-7
0.214

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CCc1nccc(CN2CCC3(CC2)CN(C(=O)NC(C)(C)C)CCO3)n1

MAR-TRE-dab8f6ea-6
0.214

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Cc1csc2ncc(C(=O)Nc3cccc4ncccc34)c(=O)n12

WIL-UNI-d4749f31-36
0.210

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Cc1csc2ncc(C(=O)Nc3cccc4ncccc34)c(=O)n12

WIL-UNI-2a57d06c-2
0.210

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O=C(NS(=O)(=O)c1cccc2ncccc12)c1cncnc1

MAR-TRE-92684b97-90
0.209

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O=C1Nc2cc1ccc2Cc1cccc(CN2CCOCC2)c1

SAD-SAT-7d5528d9-9
0.208

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O=C1Nc2cc1ccc2C1(Cc2cccc(Cl)c2)CCOC1

SAD-SAT-7d5528d9-56
0.208

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Fc1cccc(CNCc2ccco2)c1C1CN(c2cnccn2)CC12CCOC2

RAF-UNK-26121f85-1
0.207

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

JOO-IND-6372a4f3-4
0.207

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COCCn1cc(CC(=O)NC2CCCC2)c2cccnc21

MAR-TRE-3159af1a-73
0.206

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CCNc1ncc(C#N)cc1CN1CC2(C1)CN(C(C)=O)C2

JAN-GHE-fd8d85a5-4
0.204

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N#Cc1cccc(NC(=O)Cc2cncc3ncccc23)c1

DAR-DIA-23aa0b97-18
0.204

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O=C1N(Cc2cccc(Cl)c2)CC2(CCOC2)C(=O)N1c1cncc2ccccc12

DAR-DIA-b80f1cd7-6
0.204

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CCNc1ncc(C#N)cc1N(CCN1CCOCC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-17
0.204

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CC(=O)NCCc1cccc2nccnc12

ANT-OPE-81f9835f-1
0.202

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COCCn1cc(CC(=O)NC2CCCCC2)c2cccnc21

MAR-TRE-3159af1a-49
0.202

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O=c1c2ncccc2n(Cc2cccc3ccccc23)c(=O)n1Cc1ccncc1

MAR-TRE-b77b7921-50
0.202

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O=c1c2ncccc2n(Cc2cccc3ccccc23)c(=O)n1Cc1ccc2c(c1)OCO2

MAR-TRE-f6f5f473-32
0.202

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O=C(Cc1cccc(Cl)c1)Nc1cncc2ncccc12

MAT-POS-f7918075-3
0.200

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O=C(Cc1cccc(Cl)c1)Nc1cncc2ncccc12

MIC-UNK-08cd9c58-1
0.200

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O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1c1cccnc1

MIH-UNI-e573136b-2
0.200

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

MAR-TRE-3159af1a-59
0.198

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O=C(Cc1c[nH]c2ncccc12)NCC1(C(=O)O)CCCCC1

MAR-TRE-3159af1a-41
0.196

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O=S(=O)(c1c[nH]c2ncccc12)N1CCC2CNCC2C1

MAR-TRE-3159af1a-56
0.196

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O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1

MED-COV-4280ac29-31
0.193

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O=C(NC1(c2ncccn2)CCOC1)c1cncnc1

MAR-TRE-e82e6c98-83
0.193

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O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1

AAR-POS-d2a4d1df-40
0.193

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CNC(=O)c1cc2cccc(CN3CCN(C(=O)CCl)CC3)c2nc1N1CCOCC1

BOG-INS-bdba9cfb-1
0.193

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O=C1NC2(CCOc3ccccc32)C(=O)N1Cc1ccc(Cl)c2cccnc12

UNK-UNK-2ede4078-46
0.193

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O=c1c2ncccc2n(Cc2cccc3ccccc23)c(=O)n1Cc1ccccn1

MAR-TRE-f6f5f473-10
0.192

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

MAR-TRE-3159af1a-85
0.192

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

MAR-TRE-3159af1a-47
0.192

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O=C(CN1C(=O)NC2(CCOCC2)C1=O)Nc1cccnc1Cl

MAR-TRE-7f7bb9f0-55
0.192

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Fc1cc(CNCc2ccco2)cc(-c2cncc(N3CCC4(CCOC4)C3)n2)c1

RAF-UNK-26121f85-3
0.192

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CCNc1ncc(C#N)cc1N(CCN1CCCOCC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-11
0.192

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N#Cc1cccc(CC(=O)Nc2cnccc2CN2CCOCC2)c1

SAD-SAT-24589cd1-6
0.190

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O=C1C(=O)N(c2cccc(CN3CCOCC3)c2)c2cnccc21

MAK-UNK-987948f6-12
0.190

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Cc1nc(C)c(CC(=O)N2CCN(Cc3ncccc3C)CC2)c(=O)[nH]1

MAR-TRE-c8530538-9
0.190

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NS(=O)(=O)Cc1nc2cccc(CN3CCN(C(=O)CCl)CC3)c2[nH]1

STU-CHA-0f79177c-1
0.190

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CN1CCN(C(=O)Cc2c[nH]c3ncccc23)C(C(=O)O)C1

NIC-BIO-ec630548-2
0.190

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

MAR-TRE-3159af1a-13
0.189

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c1cc(Cc2ccc3cc2NC3)cc(CN2CCOCC2)c1

SAD-SAT-7d5528d9-22
0.189

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CCc1nccc(CN2CCC(C(=O)N3CCOCC3)CC2)n1

MAR-TRE-dab8f6ea-45
0.189

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O=C(CC1CCCCC1)Nc1cncc2ncccc12

SID-ELM-2583a2cd-21
0.189

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

MAR-TRE-3159af1a-100
0.189

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O=C(Nc1cncc2cc(CN3CC4(CNC4)C3)ccc12)C1CCOc2ccc(Cl)cc21

MAT-POS-7ddaf7de-3
0.189

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O=C(Nc1cncc2cc(CN3CC4(CNC4)C3)ccc12)[C@@H]1CCOc2ccc(Cl)cc21

ERI-UCB-8d4e5055-6
0.189

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O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)Nc1cccnc1

SAD-SAT-135344c3-1
0.188

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O=C(CCl)N1CCN(S(=O)(=O)c2c(F)cccc2F)C2(CCOC2)C1

JOE-SYG-2c9a1216-3
0.188

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O=C1N(c2cncc3ccccc23)C(=O)C2(CCOC2)N1Cc1cccc(Cl)c1

DAR-DIA-b80f1cd7-11
0.188

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CCNCC1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-93
0.188

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

MAR-TRE-3159af1a-94
0.188

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O=C(NCc1cccnc1-n1ccnc1)C1CCOc2ccccc21

TAT-ENA-80bfd3e5-3
0.187

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

JOO-IND-6372a4f3-6
0.187

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C=C1C(=O)N(c2cccc(CN3CCOCC3)c2)c2cnccc21

MAK-UNK-987948f6-10
0.186

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

MAR-TRE-3159af1a-18
0.186

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COCCn1cc(CCNC(=O)c2ccnn2C)c2cccnc21

MAR-TRE-3159af1a-34
0.186

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O=C(O)CC1COCCN1C(=O)Cc1c[nH]c2ncccc12

MAR-TRE-3159af1a-66
0.186

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CCn1c(=O)c(=O)n(CC(=O)N2CCC3(CC2)OCCO3)c2cccnc21

MAR-TRE-9c797165-40
0.186

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CN1CCN(C(=O)CCC(=O)O)c2cccnc21

MAR-TRE-67513f76-39
0.186

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CCC(=O)NCCc1cn(CCOC)c2ncccc12

MAR-TRE-3159af1a-98
0.186

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O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1Cc1cccnc1

MIH-UNI-e573136b-3
0.185

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COc1cc(-c2nccn2Cc2cccc3[nH]ccc23)cc2c1OCO2

MAT-POS-ea426761-71
0.185

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Cc1ccncc1Cn1ccccc1=O

JAN-GHE-d851b096-6
0.185

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

JOO-IND-6372a4f3-5
0.185

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O=C(Nc1ccccc1)Nc1c(F)ncc2ncccc12

SID-ELM-b654bfa2-4
0.185

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O=C(Nc1ccccc1)Nc1c(Cl)ncc2ncccc12

SID-ELM-8b394441-9
0.185

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COCCn1cc(CC(=O)NCc2ccccc2F)c2cccnc21

MAR-TRE-3159af1a-5
0.184

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O=c1c(-c2cccc(Cl)c2)c(CN2CCOCC2)ccn1-c1cncc2ccccc12

DAR-DIA-5d6f1b43-13
0.184

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O=C1N(Cc2cccc(Cl)c2)CC2(CCOCC2)C(=O)N1c1cncc2ccccc12

DAR-DIA-b80f1cd7-3
0.184

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O=C(CCl)NCc1ccc(N2CCOCC2)nc1

MAR-TRE-6a44bbf2-67
0.184

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Cc1ccncc1NCCc1cccc(CN2CCOCC2)c1

SAD-SAT-7d5528d9-8
0.184

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O=C1CC2(CCOC2)C(C(=O)Nc2cccnc2)CN1

MAR-TRE-2fd8122f-38
0.184

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COc1ccc(CN2CC3(C2)C(=O)N(Cc2ccccc2F)C(=O)[C@@H]2C[C@@H](O)CN23)c2ccccc12

BRU-UNI-418e22dc-13
0.183

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Fc1cc(CNCc2ccco2)ccc1-c1cncc(N2CCC3(CCOC3)C2)n1

RAF-UNK-26121f85-6
0.183

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O=S(=O)(NC1(Cc2ccccc2)CCOCC1)c1cccnc1

NAU-LAT-445f63e5-7
0.183

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

KRI-MAR-d2e3ef86-6
0.183

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

MAR-TRE-3159af1a-4
0.183

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c1ccc(CN2CCOC(COCC3(c4ccccn4)CCCC3)C2)cc1

MAK-UNK-a7992eb3-24
0.183

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FC(F)(F)c1ccc(Cc2c[nH]c3ncccc23)cc1

JON-UNI-57097b3f-2
0.182

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NC1(C(=O)NCc2ccc(C(=O)Nc3cccnc3)cc2)CCOCC1

MAR-TRE-4b834d9a-57
0.182

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COCCn1cc(CC(=O)NCc2ccccc2)c2cccnc21

MAR-TRE-3159af1a-14
0.182

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Cn1cc(CCNC(=O)Cc2cccc(F)c2)c2cccnc21

MAR-TRE-3159af1a-53
0.182

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

MAR-TRE-3159af1a-22
0.181

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Discussion:

Contributor: Jarryl D'Oyley, Kuano Ltd - Thu, 02 Apr 2020 22:42:54 +0000