Molecule Details

MAR-TRE-fffca54f-2 View Submission
C[C@H]1COc2c(C3(N)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
Molecular Properties
SMILES:
C[C@H]1COc2c(C3(N)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
MW: 318.1
Fraction sp3: 0.38
HBA: 5
HBD: 2
Rotatable Bonds: 2
TPSA: 94.55
cLogP: 1.74
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-3456588552
MolPort: MolPort-003-849-794

Filter82_pyridinium

O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCNCC3)c(F)cc2c1=O

GER-UNI-caecb3b0-1
0.231

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N[C@H]1[C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@H]12

GER-UNI-c2851835-1
0.227

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COC(=O)C1(N)CCOc2ccc(Cl)cc21

EDG-MED-21720aac-2
0.215

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O=C(O)c1c[nH]c2c(F)c(F)c(F)cc2c1=O

DEN-EUR-293438d2-2
0.207

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CCc1cc(NC2CCCCC2)c2c(c1)c(CN(C)C)cn2C(=O)c1ccccc1

DAR-DIA-eace69ff-6
0.200

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CC1CCOC2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12

MAR-TRE-ebcc4ad6-29
0.197

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CO[C@@]1(C(=O)Nc2cncc3cccn23)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-8
0.197

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O=C(Nc1cncn1C1CC1)C1(F)CCOc2ccc(Cl)cc21

JOH-UNI-04a01eac-2
0.196

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COC(=O)C1(O)CCOc2ccc(Cl)cc21

EDG-MED-21720aac-1
0.196

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COc1cccc2c1OCC(NC(=O)c1cc(=O)[nH]c3cc(F)ccc13)C2

MAT-POS-590ac91e-36
0.193

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COc1cccc2c1OCC(NC(=O)c1cc(=O)[nH]c3ccc(F)cc13)C2

MAT-POS-590ac91e-35
0.193

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COC1(C(=O)Nc2cncc3cnn(C)c23)CCOc2c(F)cc(Cl)cc21

PET-UNK-81b485b5-17
0.190

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CO[C@@]1(C(=O)Nc2cncc3cnn(C)c23)CCOc2c(F)cc(Cl)cc21

PET-UNK-81b485b5-3
0.190

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CC1(C(=O)Nc2nncn2C2CC2)CCOc2ccc(Cl)cc21

MIK-NEW-9ae4bfeb-1
0.189

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CCn1cncc1NC(=O)C1c2cc(Cl)cc(Cl)c2OCC1C

JUL-TUD-06b2044f-55
0.189

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C[C@@H]1COc2ccc(Cl)cc2[C@H]1C(=O)Nc1nncn1C1CC1

EDG-MED-fe7487f8-2
0.189

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C[C@]1(C(=O)Nc2nncn2C2CC2)CCOc2ccc(Cl)cc21

EDG-MED-fe7487f8-6
0.189

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CC1(C(=O)Nc2nncn2C2CC2)CCOc2ccc(Cl)cc21

BRU-THA-a358fbdd-4
0.189

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CC1COc2ccc(Cl)cc2C1C(=O)Nc1nncn1C1CC1

EDG-MED-4b32601a-1
0.189

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CCOC(=O)CN1CCN(Cc2cc(=O)oc3ccc(CC)cc23)CC1

MAT-POS-b5746674-114
0.189

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COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1

MAR-TRE-fffca54f-82
0.188

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COc1cc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)C

MAR-TRE-fffca54f-30
0.186

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COc1cc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2C(CO)C(C)C

MAR-TRE-ebcc4ad6-7
0.186

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COc1cc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2C(CO)C(C)C

KEI-TRE-fa9ada3e-7
0.186

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C[C@@]1(C(=O)N2CCCc3c(N)cncc32)CCOc2ccc(Cl)cc21

DAR-DIA-5a24bef0-3
0.186

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O=C1N(c2nncn2C2CC2)CC[C@@]12CCOc1ccc(Cl)cc12

EDG-MED-fe7487f8-12
0.186

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NC(=O)c1cccc(NC(=O)NC2COc3ccc(F)cc3C2)c1

WIL-UNI-1faa9b10-36
0.185

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CO[C@@]1(C(=O)Nc2cnn3cccc(F)c23)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-40
0.185

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COC(=O)C1(CN)CCOc2ccc(Cl)cc21

EDG-MED-21720aac-8
0.184

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C[C@H]1COc2cc(F)c(F)cc2[C@@H]1C(=O)Nc1cncc2ccccc12

ROB-UNI-8bf7c232-1
0.183

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O=C1NC(=O)C(CCCC(=O)N2CCN(Cc3cccc(F)c3)CC2)N1

VIT-UNK-2a0afa28-1
0.182

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CO[C@@]1(C(=O)Nc2cnn3cccc(CN)c23)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-15
0.180

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CCOC(=O)N1CCC(NC(=O)Nc2cn(C)c(=O)c3ccccc23)CC1

LON-WEI-4d77710c-46
0.180

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CCOC(=O)N1CCC(NC(=O)Nc2cn(C)c(=O)c3ccccc23)CC1

LON-WEI-5e7d1b3e-46
0.180

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COCC1c2cnn(C)c2CCN1C(=O)Cc1cc(Cl)c(Cl)cc1F

JUL-TUD-06b2044f-131
0.180

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CCOC(=O)N1CCC(NC(=O)Nc2cn(C)c(=O)c3ccccc23)CC1

MAT-POS-b5746674-97
0.180

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NC(=O)CCCCC(=O)N1CCN(Cc2cccc(F)c2)CC1

VIT-UNK-2a0afa28-3
0.180

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O=C(O)c1c[nH]c2cc(F)ccc2c1=O

DEN-EUR-293438d2-1
0.180

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C[C@@]1(C(=O)N2CCCc3c(N)cncc32)COc2ccc(Cl)cc21

DAR-DIA-5a24bef0-6
0.179

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C[C@]1(C(=O)N2CCCc3c(N)cncc32)COc2ccc(Cl)cc21

DAR-DIA-5a24bef0-9
0.179

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O=C(Nc1nncn1C1CC1)C1CCOc2c(F)cccc21

BRU-THA-a358fbdd-7
0.179

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1

MAR-TRE-6a44bbf2-32
0.179

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1

ABB-MCD-f8003a30-1
0.179

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O=C(C1CO1)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1

JAG-SYN-9c2cd0bd-12
0.179

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CC(=O)N1CCO[C@@H](c2cc(F)c(F)cc2C[C@H](C)Nc2ccc(C#N)cn2)C1

BEN-VAN-77cef4f8-8
0.179

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COc1cc2c(NC(=O)[C@]3(OC)CCOc4c(F)cc(Cl)cc43)cncc2cc1F

PET-UNK-81b485b5-7
0.179

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COc1cc2c(NC(=O)C3(OC)CCOc4c(F)cc(Cl)cc43)cncc2cc1F

PET-UNK-81b485b5-21
0.179

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Cn1cc2c(n1)C(=O)N(C[C@@H]1CCCO1)CN2CCc1ccccc1

PAU-UNI-6d15a9f5-3
0.179

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O=C(Nc1nncn1C1CC1)[C@]1(F)CCOc2ccc(Cl)cc21

JOH-UNI-766085ab-1
0.179

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COCC1c2cnn(C)c2CCN1C(=O)Cc1cc(F)c(Cl)cc1Cl

JUL-TUD-06b2044f-132
0.179

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Cn1c(=O)c2cc(NC(=O)C3(N)CC3)cnc2n(C)c1=O

MAR-TRE-7f7bb9f0-66
0.178

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O=C(Nc1nncn1C1CC1)[C@]12CCC[C@H]1COc1ccc(Cl)cc12

JAN-GHE-299e5c7e-2
0.178

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CO[C@@]1(C(=O)Nc2cnn3cccc(Cl)c23)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-16
0.178

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O=C1N(c2cncc3ccc(F)cc23)CCC12COc1ccc(Cl)cc12

MAT-POS-8293a91a-8
0.178

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N#Cc1c[nH]c2cc(C(=O)O)c(F)cc12

ABI-SAT-aa268ad7-3
0.178

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CC(C)N(C(=O)C1CCN(C(=O)CCl)CC1)C(C)Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-8fdbca50-17
0.178

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C[C@@H]1CN(C2CNc3cc(F)ccc32)CCN1C(=O)CCl

CHR-MCD-2f2b3cc8-1
0.178

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O=C(Cc1cc(Cl)c(F)cn1)NC1COc2c(F)cc(F)cc21

JUL-TUD-06b2044f-39
0.178

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CN1CCc2nc(NC(=O)c3ccc4c(c3)OCCO4)sc2C1

MAT-POS-b5746674-24
0.177

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CC(O)(CCCC1NC(=O)NC1=O)N1CCN(Cc2cccc(F)c2)CC1

VIT-UNK-2a0afa28-2
0.177

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COC1(C(=O)Nc2cncc3ccccc23)CCOc2c(F)cc(F)cc21

EDJ-MED-37aac4bd-4
0.176

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CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2c(F)cc(F)cc21

MAT-POS-932d1078-3
0.176

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CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(C(C)N(C)C(=O)C3CCN(C(=O)CCl)CC3)c2)c1

MAK-UNK-8fdbca50-9
0.176

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CC(Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)C(C)N(C)C(=O)C1CCN(C(=O)CCl)CC1

MAK-UNK-8fdbca50-2
0.176

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CO[C@]1(C(=O)Nc2cncc3ccccc23)CCOc2c(F)cc(F)cc21

MAT-POS-932d1078-2
0.176

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CCc1cc(OC2CCN(C)CC2)c2c(c1)c(CN(C)C)cn2C(=O)c1ccccc1

DAR-DIA-eace69ff-2
0.176

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CO[C@@]1(C(=O)Nc2cnc3ccc(F)cn23)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-17
0.176

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CC1CN(CCO)CCN1C(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-ba1ac7b9-27
0.176

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O=C(Nc1nncn1C1CC1)[C@]1(CCc2ccc(F)cc2)CCOc2ccc(Cl)cc21

MIC-UNK-deda7a44-3
0.176

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CN1CC(CNC(=O)C2CCOc3cc(F)c(Cl)cc32)C1

JUL-TUD-06b2044f-66
0.176

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O=C(Nc1nncn1C1CC1)[C@]1(CCc2ccccc2CC2CC2)CCOc2ccc(Cl)cc21

MIC-UNK-deda7a44-8
0.176

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CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(N(C(=O)C3CCN(C(=O)CCl)CC3)C(C)C)c2)c1

MAK-UNK-8fdbca50-24
0.176

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Cc1nn(CC(=O)N2CCCC2CN2CC(C)OC(C)C2)c(=O)c2ccccc12

NJA-MAN-b8640440-2
0.175

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O=C(Nc1nncn1C1CC1F)[C@]1(F)CCOc2ccc(Cl)cc21

JOH-UNI-d0d90dc1-2
0.175

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CCc1cc(C2CCCCCC2)c2c(c1)c(CN(C)C)cn2C(=O)c1ccccc1

DAR-DIA-eace69ff-10
0.175

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CC(C)N(C)C(=O)C1(NCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)CCN(C(=O)CCl)CC1

MAK-UNK-8fdbca50-38
0.175

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CC1COc2c(F)cc(Cl)cc2C1C(=O)Nc1cnc2c(F)cccn12

JUL-TUD-06b2044f-6
0.175

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CO[C@@]1(C(=O)Nc2cncc3nncn23)CCOc2ccc(Cl)cc21

EDJ-MED-d2def222-2
0.175

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CCCC(=O)N1CCC[C@H]1C(=O)Nc1ccc(N)nc1

MAR-TRE-3e4e6814-96
0.175

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O=C(Nc1nncn1C1CC1)[C@]1(Cc2cccc(F)c2)CCOc2ccc(Cl)cc21

MIC-UNK-4ce148f7-4
0.175

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Cn1cc(C2COCCN2C(=O)Cc2cc(Cl)c(Cl)cc2F)cn1

JUL-TUD-06b2044f-148
0.174

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O=C(Nc1nncn1C1CC1)[C@@]1(CO)CCOc2ccc(Cl)cc21

EDG-MED-fe7487f8-7
0.174

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O=C1N(c2nncn2C2CC2)CCO[C@@]12CCOc1ccc(Cl)cc12

EDG-MED-a20b5824-2
0.174

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CC1CN(C(=O)c2cc(=O)[nH]c3ccccc23)CCN1c1cccc(Cl)c1

MAT-POS-54c4bf04-4
0.174

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O=C(Nc1cncc2ccc(F)cc12)C1=CCOc2ccc(Cl)cc21

ALP-POS-ce760d3f-5
0.174

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CC(C)N(C)C(=O)C1CCN(C(=O)CCNCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)CC1

MAK-UNK-8fdbca50-32
0.174

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CO[C@@]1(C(=O)Nc2cncc3occc23)CCOc2c(F)cc(Cl)cc21

PET-UNK-81b485b5-5
0.174

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COC1(C(=O)Nc2cncc3cn[nH]c23)CCOc2c(F)cc(Cl)cc21

PET-UNK-81b485b5-16
0.174

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CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2c(F)cc(Cl)cc21

PET-UNK-81b485b5-1
0.174

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O=C(Nc1nncn1C1CC1)[C@]1(Cc2ccc(F)cc2)CCOc2ccc(Cl)cc21

MIC-UNK-4ce148f7-3
0.174

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CO[C@@]1(C(=O)Nc2cncc3cn[nH]c23)CCOc2c(F)cc(Cl)cc21

PET-UNK-81b485b5-2
0.174

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COC1(C(=O)Nc2cncc3ccccc23)CCOc2c(F)cc(Cl)cc21

PET-UNK-81b485b5-15
0.174

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COC1(C(=O)Nc2cncc3occc23)CCOc2c(F)cc(Cl)cc21

PET-UNK-81b485b5-19
0.174

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O=C(O)c1ccccc1C(=O)N1C[C@@H]2C[C@H]1C(=O)N(Cc1ccccn1)c1ccccc1O2

BRU-UNI-248b30bc-16
0.174

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O=C(CCl)N1CC2CC1CN2S(=O)(=O)c1c(F)cccc1F

MAK-UNK-3f402c2b-9
0.173

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COC(=O)C1(CO)CCOc2ccc(Cl)cc21

EDG-MED-21720aac-5
0.173

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

RED-RED-10c9212c-20
0.173

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CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)CF)CC2)c1

KEN-MCD-6084b33e-1
0.173

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NC1(C(=O)Nc2nncn2C2CC2)CCOc2ccccc21

BRU-THA-a358fbdd-1
0.173

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CC1CN(C)CCN1C(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-ba1ac7b9-15
0.173

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Sat, 27 Jun 2020 14:49:17 +0000