Molecule Details

BRU-UNI-418e22dc-9 View Submission
Cc1ccc2c(c1)N1C(=O)OC[C@@H]1CCN(C(=O)c1c(C)noc1C)C2
Molecular Properties
SMILES:
Cc1ccc2c(c1)N1C(=O)OC[C@@H]1CCN(C(=O)c1c(C)noc1C)C2
MW: 355.15
Fraction sp3: 0.42
HBA: 5
HBD: 0
Rotatable Bonds: 1
TPSA: 75.88
cLogP: 2.97
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-8514133273
MolPort: MolPort-029-943-329

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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O=C(c1ncoc1C1CC1)N1CCOc2cc(F)ccc2C1

JAG-UCB-c61058a9-10
0.225

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Cc1ccc2c(c1)Oc1ncccc1N(C(=O)CCC(=O)O)C2

MAR-TRE-74c6519b-41
0.225

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Cc1noc(C)c1NC(=O)N(CC1CC1)c1cc(F)c(N2CCN(C(=O)CCl)CC2)c(F)c1

NIM-UNI-310206f0-40
0.225

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Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c(C)c1

AAR-POS-d2a4d1df-36
0.222

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Cc1ccc2c(-c3cc4c(n(CC5CC5)c3=O)CCN(C(=O)Cc3c(C)noc3C)C4)cccc2n1

MAT-POS-ea426761-37
0.219

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Cc1ccc(-c2ccc(C(=O)N3CC[C@H](N)C3)c(F)c2)cc1

RED-RED-10c9212c-20
0.218

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Cc1ccc(N(CC2CC2)c2cc(F)c(N3CCN(C(=O)CCl)CC3)c(F)c2)nc1

NIM-UNI-310206f0-44
0.214

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O=C(NCCN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1)C1CC1

EDJ-MED-40e596c8-3
0.213

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O=C(c1ccnn1C1CC1)N1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1

MAT-POS-be048f2c-7
0.212

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Cc1cnn(C)c1C(=O)N1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1

EDJ-MED-cc48ee33-4
0.211

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Cc1cc(S(=O)(=O)N(CC2CC2)c2cc(F)c(N3CCN(C(=O)CCl)CC3)c(F)c2)no1

NIM-UNI-310206f0-34
0.210

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Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-24
0.204

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Cc1ccc(Nc2ccccc2C(=O)N2CCC(C3CCNC3)CC2)cc1

LON-WEI-b2874fec-2
0.204

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Cc1cc(C(=O)N(CC2CC2)c2cc(F)c(N3CCN(C(=O)CCl)CC3)c(F)c2)no1

NIM-UNI-310206f0-51
0.203

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Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)nc(C)n2)c(C)c1

MAR-TRE-f5c2d31c-29
0.203

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Cn1nccc1C(=O)N1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1

EDJ-MED-cc48ee33-3
0.203

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Cc1cccc(N(c2ccc(Cl)s2)C2CCN(C(=O)CCl)CC2)c1

NIR-THE-0d6461ce-11
0.202

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Cc1cccc(N(c2cccc(N)c2)C2CCN(C(=O)CCl)CC2)c1

MED-COV-4280ac29-4
0.202

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CN1c2cc(S(N)(=O)=O)ccc2CCC1C(=O)N1CCC(O)CC1

HAR-NEW-e34cb1ae-6
0.202

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CN1c2cc(S(N)(=O)=O)ccc2CCC1C(=O)N1CCN(C(=O)CCl)CC1

HAR-NEW-e34cb1ae-5
0.202

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Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)c(C)c1

MAR-TRE-f5c2d31c-52
0.202

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Cc1ccnc(NC(=O)C2CCN(C(=O)CCl)CC2)c1

LON-WEI-120e5cf5-13
0.200

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O=C(Nc1cnnn1C1CC1)N1CCOc2ccc(F)cc2C1

JAG-UCB-c61058a9-24
0.200

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Cc1cccc(C(c2ccc(Cl)s2)N2CCN(C(=O)CCl)CC2)c1

SIM-SYN-f15aaa3a-2
0.200

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Cc1cc(C(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)n(C)n1

EDJ-MED-cc48ee33-5
0.199

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Cc1onc(-c2ccccc2)c1C(=O)N(Cc1nccn1C)C1CC1

MAT-POS-ea426761-35
0.198

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CCCC1c2ccc(C)n2CCN1C(=O)NCC1CCC(C(=O)OCC)CC1

MAT-POS-b5746674-10
0.198

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Cc1noc(C)c1S(=O)(=O)N1CCC(NC(=O)c2cncnc2)CC1

MAR-TRE-be9ff7d2-8
0.198

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Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

RHE-UNK-eb059eb9-1
0.198

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Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

MAR-TRE-6a44bbf2-13
0.198

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Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

WAR-XCH-79d12f6e-6
0.198

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

MAK-UNK-af83ef51-6
0.198

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Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

AAR-POS-0daf6b7e-3
0.198

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Cc1cccc(N(c2ccc(Br)s2)C2CCN(C(=O)CCl)CC2)c1

NIR-THE-0d6461ce-10
0.196

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Cc1cccc(N(c2ccc(N)s2)C2CCN(C(=O)CCl)CC2)c1

NIR-THE-0d6461ce-12
0.196

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Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1C(=O)N1CCC(O)CC1

MAK-UNK-e4a48a85-26
0.196

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Cc1cccc(NC2CCN(C(=O)CCl)CC2)c1

NIR-THE-0d6461ce-1
0.196

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Cc1nnccc1C(=O)N1CC[C@@H]2OCC[C@@H]2C1

RAF-POL-b61b4b25-8
0.194

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CCn1nccc1C(=O)N1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1

MAT-POS-be048f2c-5
0.194

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CC(C)n1nccc1C(=O)N1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1

MAT-POS-be048f2c-6
0.194

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COc1ccnc(C(F)C2CCN(C(C)=O)CC2)c1

JON-UNI-bb9dc649-13
0.194

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C[C@H](NC(=O)CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1)C1CC1

MAT-POS-e75f6e44-8
0.193

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CCCn1nccc1C(=O)N1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1

MAT-POS-be048f2c-8
0.193

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C[C@@H](NC(=O)CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1)C1CC1

MAT-POS-e75f6e44-9
0.193

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O=C(CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1)NCC1CC1

ALP-POS-ecbed2ba-12
0.193

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O=C(CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1)NC1CC1

MAT-POS-69786b79-2
0.193

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Cc1nocc1C(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-4223bc15-39
0.193

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O=C(CN1Cc2ccc(Cl)cc2[C@@]2(CCN(c3cncc4ccccc34)C2=O)C1)NCC1CC1

MAT-POS-566864e2-1
0.193

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O=C(CN1Cc2ccc(Cl)cc2[C@]2(CCN(c3cncc4ccccc34)C2=O)C1)NCC1CC1

MAT-POS-566864e2-2
0.193

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CC(Nc1ccc2c(c1)OCCn1cc(N3C(=O)OCC3C(F)F)nc1-2)C(N)=O

MAR-UCB-195bc32d-50
0.192

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Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)N3CCCC(c4nc5ccccc5s4)C3)CC2)c1

JAR-IMP-ed466bb3-15
0.192

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Cc1ccc(-n2c(=O)n(CC(=O)N3CCN(C4CCN(C)CC4)CC3)c3cccnc32)cc1

MAR-TRE-4b834d9a-30
0.192

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Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)nc(C)n2)c(Cl)c1

MAR-TRE-f5c2d31c-22
0.192

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Cn1cncc1C1NC(=O)N(c2cc(F)cc(N3CCOCC3)c2)C1=O

BAR-COM-0f94fc3d-2
0.191

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Cc1ccc2c(c1)[C@@H](C(=O)Nc1nncn1C1CC1)CCO2

EDG-MED-a20b5824-1
0.191

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O=C(CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccc(Cl)cc34)C2=O)C1)NCC1CC1

EDJ-MED-4cb9dd84-3
0.191

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CC(=O)N1CCC(CN2CCc3ccc(S(N)(=O)=O)cc3C2=O)CC1

HEI-REL-0c990a45-3
0.191

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Cc1nc2c(NC(=O)Cc3c(C)noc3C)cccn2n1

MAR-TRE-67513f76-25
0.191

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CCNc1nc(C)c(C(=O)N2CCC3(CC2)C(=O)N(C)c2ccccc23)s1

MAT-POS-ea426761-107
0.190

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CNC(=O)CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccc(C(=O)NC)cc34)C2=O)C1

MAT-POS-38eb6498-5
0.190

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Cc1ccc(C)c(N2CCN(C(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)CC2)c1

MAR-LAB-ff9967db-23
0.190

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Cc1noc2ncc(NC(=O)[C@@H]3CCCN3)cc12

MAR-TRE-67513f76-95
0.189

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Cc1ccc(C(c2cccc(C)c2)N2CCN(C(=O)CCl)CC2)cc1

MED-COV-4280ac29-23
0.189

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CCC1COCCN1C(=O)CCc1c(C)nc(O)nc1C

MAR-TRE-dab8f6ea-38
0.189

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Cc1ccc(Cl)cc1N1CCN(C(=O)c2cncc3ccccc23)CC1=O

MIC-UNK-b9827f26-5
0.189

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C=CC(=O)N1CCC(Cc2cccc(C)c2)CC1

MAK-UNK-10dfa458-10
0.188

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C=CC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1

JAN-GHE-4287bd1a-1
0.188

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CC(C)CN1C(=O)[C@@H](CC(=O)N2CCOCC2)Sc2ncccc21

MAR-TRE-7f7bb9f0-80
0.188

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Cc1c(Cl)ccc2c1C(C(=O)Nc1nncn1C1CC1)CCO2

RAL-THA-f8a0f917-2
0.188

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CC1Cc2ccc(S(N)(=O)=O)cc2CN1CC1CCN(C(=O)CCl)CC1

STU-CHA-7e77017b-1
0.188

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O=C(CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1)NCC1COC1

MAT-POS-e75f6e44-14
0.187

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Cc1noc(C)c1S(=O)(=O)N1CCC[C@H](n2c(=O)n(C)c3cccnc32)C1

MAR-TRE-9c797165-62
0.187

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Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)c(Cl)c1

MAR-TRE-f5c2d31c-35
0.187

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CN1CCN(C(=O)c2ccc3c(c2)CCN(C(=O)CCl)C3)CC1

ALE-SYG-bac15da4-2
0.187

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CNC(=O)CCN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1

ALP-POS-c3a90b22-6
0.187

View
O=C(c1cncc2ccccc12)N1CCOc2ccc(Cl)cc2C1

VLA-UNK-58704097-1
0.186

View
Cc1ccc(C(=O)NCCN2CCOCC2)cc1C

MAR-LAB-ca4662a6-5
0.186

View
O=C(CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1)NCC1CC(F)C1

MAT-POS-e75f6e44-18
0.186

View
Cc1noc(C)c1NC(=O)N(c1cc(F)c(N2CCN(C(=O)CCl)CC2)c(F)c1)c1ncccn1

NIM-UNI-310206f0-16
0.185

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Cc1ccncc1N1C(=O)C(c2cccc(C#N)c2)CCN1C(=O)CCl

MIC-UNK-e8a42ca9-1
0.185

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COc1ccc(Cl)cc1N1CCN(C(=O)c2cncc3ccccc23)CC1=O

MIC-UNK-b9827f26-4
0.185

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O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CC(=O)N2CCOC[C@H]2C1

EDJ-MED-d203f206-32
0.185

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CNC(=O)CN1Cc2ccc(Cl)cc2[C@@]2(CCN(c3cncc4sccc34)C2=O)C1

PET-UNK-df7eb4e6-1
0.185

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CNC(=O)CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4sccc34)C2=O)C1

PET-UNK-df7eb4e6-5
0.185

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CC(=O)NCC1CN(C(=O)c2cncc3ccccc23)CC(=O)N1c1cccc(Cl)c1

MIC-UNK-02d7a284-3
0.185

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Cc1ccc(S(=O)(=O)N2CCC(NC(=O)N(C)Cc3cc(C)on3)CC2)cc1

SIM-SYN-3099a863-1
0.184

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Cc1cnc2c(S(=O)(=O)N3CCN(C(=O)C4CCN(C(=O)CCl)CC4)CC3)cccc2c1

SAD-SAT-9a6c5cf3-4
0.184

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Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)NC3CCN(C(=O)CCl)CC3)cc2)c(C)c1

DAV-UNK-07f953a2-1
0.184

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Cc1cccc(CN2CC(N3CCC(O)CC3)CC2C(=O)NCCO)c1

MAK-UNK-e4a48a85-10
0.183

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CNC(=O)CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1

EDJ-MED-8bb691af-4
0.183

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CNC(=O)CN1Cc2ccc(Cl)cc2[C@@]2(CCN(c3cncc4ccccc34)C2=O)C1

LUO-POS-868e8996-11
0.183

View
CNC(=O)CN1Cc2ccc(Cl)cc2[C@@]2(CCN(c3cncc4ccccc34)C2=O)C1

MAT-POS-c7726e07-5
0.183

View
CNC(=O)CN1Cc2ccc(Cl)cc2[C@]2(CCN(c3cncc4ccccc34)C2=O)C1

MAT-POS-c7726e07-6
0.183

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CNC(=O)CN1Cc2ccc(Cl)cc2[C@]2(CCN(c3cncc4ccccc34)C2=O)C1

LUO-POS-868e8996-12
0.183

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C=C(CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1)C(=O)NCC1CC1

MIK-ENA-9eb8d9fb-1
0.183

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Cc1ccc(NC(=O)C2CCN(C(=O)CCl)CC2)nc1

MAK-UNK-c97f7c8f-1
0.183

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CC(=O)N1CCN(Cc2ccc(-c3cc(C)ncn3)c(F)c2Cl)CC1

BEN-VAN-c986b20b-13
0.183

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Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)Nc2cccnc2)CC1

MAR-TRE-2fd8122f-29
0.183

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Cc1ccc(NCc2ccccc2)c(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

NAU-LAT-f723e322-5
0.183

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Cc1cccc(C(N2CCCOCC2)N2CCN(C(=O)CCl)CC2)c1

MIH-UNI-e573136b-6
0.183

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Discussion:

Contributor: Bruce Milne, University of Coimbra, Portugal - Thu, 14 May 2020 08:02:49 +0000