Molecule Details

RAL-THA-05e671eb-17 View Submission
O=C(Nc1cncc2ccccc12)C1CCOc2c(F)cc(Cl)cc21
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
O=C(Nc1cncc2ccccc12)C1CCOc2c(F)cc(Cl)cc21
MW: 356.07
Fraction sp3: 0.16
HBA: 3
HBD: 1
Rotatable Bonds: 2
TPSA: 51.22
cLogP: 4.53
Covalent Warhead: ✗
Covalent Fragment: ✗

O=C(Nc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

VLA-UCB-1dbca3b4-15

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COc1cc2cncc(NC(=O)C3(OC)CCOc4c(F)cc(Cl)cc43)c2cn1

PET-UNK-81b485b5-28

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COc1cc2c(NC(=O)C3(OC)CCOc4c(F)cc(Cl)cc43)cncc2cn1

PET-UNK-81b485b5-27

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COC1(C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)CCOc2c(F)cc(Cl)cc21

PET-UNK-81b485b5-26

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COC1(C(=O)Nc2cncc3cc(F)c(NS(C)(=O)=O)cc23)CCOc2c(F)cc(Cl)cc21

PET-UNK-81b485b5-24

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COC1(C(=O)Nc2cncc3ccc(NS(C)(=O)=O)cc23)CCOc2c(F)cc(Cl)cc21

PET-UNK-81b485b5-23

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

PET-UNK-81b485b5-21

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

PET-UNK-81b485b5-16

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

PET-UNK-81b485b5-15

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COc1cc2cncc(NC(=O)[C@]3(OC)CCOc4c(F)cc(Cl)cc43)c2cn1

PET-UNK-81b485b5-14

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COc1cc2c(NC(=O)[C@]3(OC)CCOc4c(F)cc(Cl)cc43)cncc2cn1

PET-UNK-81b485b5-13

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CO[C@@]1(C(=O)Nc2cncc3ccc(N(C)S(C)(=O)=O)cc23)CCOc2c(F)cc(Cl)cc21

PET-UNK-81b485b5-11

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CO[C@@]1(C(=O)Nc2cncc3cc(F)c(NS(C)(=O)=O)cc23)CCOc2c(F)cc(Cl)cc21

PET-UNK-81b485b5-10

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CO[C@@]1(C(=O)Nc2cncc3ccc(NS(C)(=O)=O)cc23)CCOc2c(F)cc(Cl)cc21

PET-UNK-81b485b5-9

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CO[C@@]1(C(=O)Nc2cncc3cc(F)c(N(C)C)cc23)CCOc2c(F)cc(Cl)cc21

PET-UNK-81b485b5-8

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CO[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CCOc2c(F)cc(Cl)cc21

PET-UNK-81b485b5-6

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CO[C@@]1(C(=O)Nc2cncc3sccc23)CCOc2c(F)cc(Cl)cc21

PET-UNK-81b485b5-4

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

PET-UNK-81b485b5-3

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

PET-UNK-81b485b5-2

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

PET-UNK-81b485b5-1

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COC1(C(=O)Nc2cncc3ccc(N(C)S(C)(=O)=O)cc23)CCOc2c(F)cc(Cl)cc21

PET-UNK-81b485b5-25

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COC1(C(=O)Nc2cncc3cc(F)ccc23)CCOc2c(F)cc(Cl)cc21

PET-UNK-81b485b5-20

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

PET-UNK-81b485b5-19

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COC1(C(=O)Nc2cncc3sccc23)CCOc2c(F)cc(Cl)cc21

PET-UNK-81b485b5-18

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

PET-UNK-81b485b5-17

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

PET-UNK-81b485b5-5

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COC1(C(=O)Nc2cncc3cc(F)c(N(C)C)cc23)CCOc2c(F)cc(Cl)cc21

PET-UNK-81b485b5-22

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CO[C@@]1(C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)CCOc2c(F)cc(Cl)cc21

PET-UNK-81b485b5-12

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

PET-UNK-81b485b5-7

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O=C(Nc1cncc2ccccc12)C1CCOc2c(F)cc(F)cc21

ALP-POS-c86619f0-1
0.756

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O=C(Nc1cncc2ccccc12)C1CCOc2c(Cl)cc(Cl)cc21

RAL-THA-05e671eb-16
0.735

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O=C(Nc1cncc2ccccc12)C1CCOc2c(Cl)cc(Cl)cc21

ALP-UNI-3735e77e-2
0.735

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O=C(Nc1cncc2ccccc12)C1CCOc2c(O)cc(Cl)cc21

ALP-POS-ce760d3f-1
0.726

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COc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12

RAL-THA-05e671eb-19
0.721

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COc1cc(Cl)cc2c1OCC[C@@H]2C(=O)Nc1cncc2ccccc12

MAT-POS-43fe65f4-1
0.721

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COc1cc(Cl)cc2c1OCC[C@H]2C(=O)Nc1cncc2ccccc12

EDJ-MED-e4b030d8-7
0.721

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COc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12

DAR-DIA-6a508060-4
0.721

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Cc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12

RAL-THA-05e671eb-18
0.718

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O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2c(C3COC3)cc(Cl)cc21

EDJ-MED-e4b030d8-5
0.701

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O=C(Nc1cncc2ccccc12)C1CCOc2c(F)cccc21

RAL-THA-05e671eb-22
0.695

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N#Cc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12

ALP-POS-fe871b40-1
0.693

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N#Cc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12

RAL-THA-05e671eb-20
0.693

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O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2c(CCCO)cc(Cl)cc21

LAU-MED-88a3970a-5
0.678

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O=C(Nc1cncc2ccccc12)[C@H]1CCOc2c(CCCO)cc(Cl)cc21

LAU-MED-88a3970a-6
0.678

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CNC(=O)CCc1cc(Cl)cc2c1OCC[C@H]2C(=O)Nc1cncc2ccccc12

LAU-MED-88a3970a-17
0.674

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CNC(=O)CCc1cc(Cl)cc2c1OCC[C@@H]2C(=O)Nc1cncc2ccccc12

LAU-MED-88a3970a-18
0.674

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O=C(Nc1cncc2ccccc12)C1CCOc2c1cc(Cl)cc2C(F)(F)CO

MIC-UNK-08fa0751-1
0.674

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O=C(Nc1cncc2ccccc12)[C@H]1CCOc2c(CCCCO)cc(Cl)cc21

LAU-MED-88a3970a-8
0.663

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O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2c(OC3COC3)cc(Cl)cc21

EDJ-MED-e4b030d8-4
0.663

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O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2c(CCCCO)cc(Cl)cc21

LAU-MED-88a3970a-7
0.663

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CCCOc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12

DAR-DIA-0587064e-12
0.663

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CCCOc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12

MAT-POS-5369c344-4
0.663

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CS(=O)(=O)CCc1cc(Cl)cc2c1OCC[C@H]2C(=O)Nc1cncc2ccccc12

LAU-MED-88a3970a-9
0.656

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CS(=O)(=O)CCc1cc(Cl)cc2c1OCC[C@@H]2C(=O)Nc1cncc2ccccc12

LAU-MED-88a3970a-10
0.656

View
NS(=O)(=O)CCc1cc(Cl)cc2c1OCC[C@H]2C(=O)Nc1cncc2ccccc12

LAU-MED-88a3970a-15
0.656

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NS(=O)(=O)CCc1cc(Cl)cc2c1OCC[C@@H]2C(=O)Nc1cncc2ccccc12

LAU-MED-88a3970a-16
0.656

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O=C(Nc1cncc2ccccc12)[C@H]1CCOc2c(OCCO)cc(Cl)cc21

LAU-MED-88a3970a-2
0.656

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O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2c(OCCO)cc(Cl)cc21

LAU-MED-88a3970a-1
0.656

View
O=C(Nc1cncc2ccccc12)C1CCOc2c(OCC3CC3)cc(Cl)cc21

DAR-DIA-0587064e-15
0.656

View
O=C(Nc1cncc2ccccc12)C1CCOc2c(OCC3CC3)cc(Cl)cc21

MAT-POS-5369c344-1
0.656

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COCCOc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12

DAR-DIA-0587064e-17
0.649

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CNCCCc1cc(Cl)cc2c1OCC[C@@H]2C(=O)Nc1cncc2ccccc12

LAU-MED-88a3970a-12
0.649

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COCCCc1cc(Cl)cc2c1OCC[C@@H]2C(=O)Nc1cncc2ccccc12

LAU-MED-88a3970a-14
0.649

View
CNCCCc1cc(Cl)cc2c1OCC[C@H]2C(=O)Nc1cncc2ccccc12

LAU-MED-88a3970a-11
0.649

View
COCCCc1cc(Cl)cc2c1OCC[C@H]2C(=O)Nc1cncc2ccccc12

LAU-MED-88a3970a-13
0.649

View
O=C(Nc1cncc2ccccc12)C1CCOc2cc(Cl)ccc21

RAL-THA-05e671eb-3
0.644

View
O=C(Nc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

VLA-UCB-1dbca3b4-15
0.644

View
O=C(Nc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

MAT-POS-f7918075-1
0.644

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2ncc(Cl)cc21

EDJ-MED-12f7f543-1
0.644

View
O=C(Nc1cncc2ccccc12)C1CCOc2ncc(Cl)cc21

RAL-THA-05e671eb-25
0.644

View
O=C(Nc1cncc2ccccc12)C1CCOc2ncc(Cl)cc21

PET-UNK-c0891748-8
0.644

View
O=C(Nc1cncc2ccccc12)C1CCOc2ncc(Cl)cc21

ALP-POS-fe871b40-5
0.644

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2ncc(Cl)cc21

PET-UNK-c0891748-2
0.644

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2ccc(Cl)cc21

MAT-POS-b3e365b9-1
0.644

View
O=C(Nc1cncc2ccccc12)[C@H]1CCOc2ccc(Cl)cc21

MAT-POS-b3e365b9-2
0.644

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2c(OCCCO)cc(Cl)cc21

LAU-MED-88a3970a-3
0.642

View
O=C(Nc1cncc2ccccc12)[C@H]1CCOc2c(OCCCO)cc(Cl)cc21

LAU-MED-88a3970a-4
0.642

View
O=C(Nc1cncc2ccccc12)C1CCOc2c(OCCC(F)(F)F)cc(Cl)cc21

MAT-POS-5369c344-2
0.639

View
O=C(Nc1cncc2ccccc12)C1CCOc2c(OCCC(F)(F)F)cc(Cl)cc21

DAR-DIA-0587064e-10
0.639

View
O=C1CC(Cc2cc(Cl)cc3c2OCCC3C(=O)Nc2cncc3ccccc23)N1

DAR-DIA-6a508060-5
0.635

View
O=C1CC(Oc2cc(Cl)cc3c2OCC[C@@H]3C(=O)Nc2cncc3ccccc23)N1

VLA-UCB-05e51b3f-11
0.635

View
O=C1CC(Oc2cc(Cl)cc3c2OCC[C@H]3C(=O)Nc2cncc3ccccc23)N1

VLA-UCB-50c39ae8-8
0.635

View
O=C(Nc1cncc2ccccc12)C1CCOc2c(Cl)cccc21

RAL-THA-05e671eb-21
0.635

View
O=C(Nc1cncc2ccccc12)C1CCOc2c(OCc3ccc(F)cc3Cl)cc(Cl)cc21

DAR-DIA-0587064e-24
0.634

View
O=C(Nc1cncc2ccccc12)C1CCOc2cc(Cl)c(F)cc21

ALP-UNI-3735e77e-3
0.629

View
O=C(Nc1cncc2ccccc12)C1CCOc2cc(Cl)c(F)cc21

RAL-THA-05e671eb-11
0.629

View
O=C(Nc1cncc2ccccc12)C1CCOc2c1ccc(Cl)c2Cl

ALP-POS-869ac754-2
0.628

View
N#Cc1cc2c(c(F)c1F)OCCC2C(=O)Nc1cncc2ccccc12

VLA-UNK-9a7dc93f-4
0.626

View
CC(=O)NCCOc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12

NAU-LAT-0543f7f2-10
0.626

View
O=C(Nc1cncc2ccccc12)C1CCOc2c(OCc3ccccc3Cl)cc(Cl)cc21

DAR-DIA-0587064e-22
0.626

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2c(CC3CC4(CC4)N3)cc(Cl)cc21

DAR-DIA-23e5a6a0-10
0.622

View
O=C(Nc1cncc2ccccc12)C1CCOc2c(OCc3ccccc3)cc(Cl)cc21

DAR-DIA-0587064e-19
0.622

View
O=C(Nc1cncc2ccccc12)C1CCOc2c(OCc3ccccc3)cc(Cl)cc21

MAT-POS-5369c344-3
0.622

View
O=C(Nc1cncc2ccccc12)C1CCOc2cc(F)c(Cl)cc21

RAL-THA-05e671eb-10
0.622

View
O=C(Nc1cncc2ccccc12)[C@H]1CCOc2cc(F)c(Cl)cc21

MAT-POS-a13804f0-2
0.622

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2cc(F)c(Cl)cc21

MAT-POS-a13804f0-3
0.622

View
O=C(Nc1cncc2ccccc12)C1CCOc2cc(F)c(Cl)cc21

ALP-POS-fe871b40-9
0.622

View
O=C(Nc1cncc2ccccc12)C1CCOc2cc(F)c(Cl)cc21

ALP-POS-d91e0300-1
0.622

View
O=C(Nc1cncc2ccccc12)C1CCOc2c(OCc3ccncc3)cc(Cl)cc21

MAT-POS-5369c344-7
0.610

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2c(OC3CC4(COC4)N3)cc(Cl)cc21

DAR-DIA-23e5a6a0-3
0.610

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2c(OC3CC4(CC4)N3)cc(Cl)cc21

DAR-DIA-23e5a6a0-5
0.610

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2c(CC3CC4(COC4)N3)cc(Cl)cc21

DAR-DIA-23e5a6a0-8
0.610

View
O=C(Nc1cncc2ccccc12)C1CCOc2c(OCc3ccccn3)cc(Cl)cc21

MAT-POS-5369c344-5
0.610

View
O=C(Nc1cncc2ccccc12)C1CCOc2ccc(F)cc21

RAL-THA-05e671eb-4
0.607

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2ccc(F)cc21

ADA-UCB-dc2b944c-7
0.607

View
Cc1cc2c(cc1Cl)C(C(=O)Nc1cncc3ccccc13)CCO2

RAL-THA-05e671eb-9
0.604

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2c(CC3CC4(CCC4)N3)cc(Cl)cc21

DAR-DIA-23e5a6a0-7
0.604

View
O=C(Nc1cncc2ccccc12)C1CCOc2c(OCCc3ccccc3)cc(Cl)cc21

DAR-DIA-0587064e-20
0.604

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2c(OC3CC4(CCC4)N3)cc(Cl)cc21

DAR-DIA-23e5a6a0-2
0.598

View
O=C(Nc1cncc2ccccc12)C1CCOc2c(OCc3cccnc3)cc(Cl)cc21

MAT-POS-5369c344-6
0.598

View
O=C(Nc1cncc2ccccc12)C1CCOc2cc(Cl)c(Cl)cc21

ALP-POS-869ac754-1
0.596

View
O=C(Nc1cncc2ccccc12)C1CCOc2cc(Cl)c(Cl)cc21

RYA-UNI-6d7114fd-1
0.596

View
O=C(Nc1cncc2ccccc12)C1CCOc2cc(Cl)c(Cl)cc21

RAL-THA-05e671eb-2
0.596

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2c(OC3CCC4(CCC4)N3)cc(Cl)cc21

DAR-DIA-23e5a6a0-1
0.592

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2c(CC3CCC4(CCC4)N3)cc(Cl)cc21

DAR-DIA-23e5a6a0-6
0.592

View
NC(=O)C(O)(COc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12)c1ccccc1

KAD-UNI-877d7bed-1
0.592

View
O=C(Nc1cncc2ccccc12)C1CCOc2c(OCCN3C(=O)CCC3=O)cc(Cl)cc21

KAD-UNI-877d7bed-16
0.592

View
O=C1NC(=O)C(CCOc2cc(Cl)cc3c2OCCC3C(=O)Nc2cncc3ccccc23)N1

KAD-UNI-877d7bed-12
0.590

View
O=C(Nc1cncc2ccccc12)C1CCOc2cc(F)ccc21

RAL-THA-05e671eb-13
0.589

View
O=C(CCNC(=O)C(F)(F)F)COc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12

KAD-UNI-877d7bed-14
0.589

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2c(OC3CC4(CC4)CN3)cc(Cl)cc21

DAR-DIA-23e5a6a0-4
0.587

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2c(CC3CC4(CC4)CN3)cc(Cl)cc21

DAR-DIA-23e5a6a0-9
0.587

View
O=C(Nc1cncc2ccccc12)C1CCOc2c(OCCC(=O)N3CCOCC3)cc(Cl)cc21

KAD-UNI-877d7bed-10
0.581

View
O=C(COc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12)Nc1cnccn1

KAD-UNI-877d7bed-15
0.581

View
O=C(Nc1cncc2ccccc12)C1CCOc2c(OCCS(=O)(=O)CCCO)cc(Cl)cc21

KAD-UNI-877d7bed-18
0.581

View
CC(=O)N1CCN(C(=O)COc2cc(Cl)cc3c2OCCC3C(=O)Nc2cncc3ccccc23)CC1

KAD-UNI-877d7bed-8
0.575

View
O=C(Nc1cncc2ccccc12)C1CCOc2c1cc(Cl)c(F)c2OCc1ccc(F)cc1Cl

DAR-DIA-0587064e-26
0.571

View
COc1cccc2c1OCCC2C(=O)Nc1cncc2ccccc12

RAL-THA-05e671eb-23
0.571

View
N#Cc1cccc2c1OCCC2C(=O)Nc1cncc2ccccc12

RAL-THA-05e671eb-24
0.571

View

Discussion:

Contributor: Ralph Robinson, Thames Pharma Partners - Thu, 17 Dec 2020 20:18:32 +0000