Molecule Details

NAU-LAT-64bf4c5d-2 View Submission
O=C1CN(C(=O)C2CCOc3ccc(Cl)cc32)c2ccccc21
Molecular Properties
SMILES:
O=C1CN(C(=O)C2CCOc3ccc(Cl)cc32)c2ccccc21
MW: 327.07
Fraction sp3: 0.22
HBA: 3
HBD: 0
Rotatable Bonds: 1
TPSA: 46.61
cLogP: 3.44
Covalent Warhead: ✗
Covalent Fragment: ✗

Ketone

O=C(Cc1cccc(Cl)c1)NC1CC(=O)c2ccccc21

ALP-POS-8b8a49e1-6

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O=C(Nc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

VLA-UCB-1dbca3b4-15

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CS(=O)(=O)N1Cc2ccc(Cl)cc2C(NC(=O)C2CC(=O)c3ccccc32)C1

NAU-LAT-28398581-5

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O=C(CC1CCOc2ccc(Cl)cc21)n1[nH]c(=O)c2ccccc21

NAU-LAT-28398581-1

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O=C1NC(C(=O)NC2CCOc3ccc(Cl)cc32)c2ccccc21

NAU-LAT-28398581-3

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O=C1CC(C(=O)NC2CNCc3ccc(Cl)cc32)c2ccccc21

NAU-LAT-28398581-4

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O=C1CC(c2nnc(C3CCOc4ccc(Cl)cc43)o2)c2ccccc21

NAU-LAT-28398581-6

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O=C1CN(CC(=O)C2CCOc3ccc(Cl)cc32)c2ccccc21

NAU-LAT-28398581-8

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O=C1CC(C(=O)CC2CCOc3ccc(Cl)cc32)c2ccccc21

NAU-LAT-28398581-7

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O=C(NC1CCOc2ccc(Cl)cc21)n1[nH]c(=O)c2ccccc21

NAU-LAT-28398581-2

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O=C1CN(C(=O)NC2CCOc3ccc(Cl)cc32)c2ccccc21

NAU-LAT-64bf4c5d-5
0.581

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O=C1CN(C(=O)OC2CCOc3ccc(Cl)cc32)c2ccccc21

NAU-LAT-64bf4c5d-6
0.570

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O=C1CN(CC(=O)C2CCOc3ccc(Cl)cc32)c2ccccc21

NAU-LAT-28398581-8
0.570

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Nc1cncc2c1CCCN2C(=O)[C@@H]1CCOc2ccc(Cl)cc21

DAR-DIA-5a24bef0-1
0.474

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O=C1CC(NC(=O)C2CCOc3ccc(Cl)cc32)c2ccccc21

NAU-LAT-64bf4c5d-1
0.462

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O=C1CC(NC(=O)C2CCOc3ccc(Cl)cc32)c2ccccc21

ALP-POS-8b8a49e1-2
0.462

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Nc1nn(C(=O)C2CCOc3ccc(Cl)cc32)c2cccnc12

ALP-POS-6495d03e-4
0.442

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Nc1nn(C(=O)C2CCOc3ccc(Cl)cc32)c2cccc(F)c12

ALP-POS-6495d03e-5
0.436

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Cc1c(NC(=O)[C@@H]2CCOc3ccc(Cl)cc32)cncc1-c1ccccc1F

BEN-DND-a7517465-11
0.434

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Nc1nn(C(=O)C2CCOc3ccc(Cl)cc32)c2ccncc12

ALP-POS-902f21bb-2
0.432

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O=C(NCn1ccccc1=O)C1CCOc2ccc(Cl)cc21

VLA-UNK-0ffe3317-2
0.430

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O=C([C@@H]1CCOc2ccc(Cl)cc21)N1CC2CNCCC2n2nnnc21

ROB-UNI-569bc02e-2
0.427

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O=C1CCC(NC(=O)C2CCOc3ccc(Cl)cc32)C1

ALP-POS-8b8a49e1-3
0.425

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O=C([C@@H]1CCOc2ccc(Cl)cc21)N1CCC(C2CCCNC2)n2nnnc21

ROB-UNI-569bc02e-8
0.421

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O=C1NCCC1NC(=O)C1CCOc2ccc(Cl)cc21

MIC-UNK-42806bd5-4
0.420

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CN(C(=O)C1CCOc2ccc(Cl)cc21)c1ccc(Cl)cn1

LON-WEI-0a73fcb8-5
0.420

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CN1C(=O)CN=C1NC(=O)C1CCOc2ccc(Cl)cc21

NAU-LAT-8502cac5-10
0.418

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Cn1cncc1NC(=O)C1CCOc2ccc(Cl)cc21

RAL-THA-3d7a794f-4
0.418

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O=C(Nc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

MAT-POS-f7918075-1
0.417

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Nc1nn(C(=O)C2CCOc3ccc(Cl)cc32)c2cc(F)ccc12

ALP-POS-79636100-1
0.417

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

MAT-POS-b3e365b9-1
0.417

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

MAT-POS-b3e365b9-2
0.417

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Nc1nn(C(=O)C2CCOc3ccc(Cl)cc32)c2cc(F)ccc12

ALP-POS-e2fddb0f-2
0.417

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O=C(Nc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

VLA-UCB-1dbca3b4-15
0.417

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NC1=NN(C(=O)C2CCOc3ccc(Cl)cc32)C2C=CC=C(F)C12

ALP-POS-6495d03e-2
0.414

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O=C1CC(NC(=O)C2CCOc3ccc(Cl)cc32)CCN1

ALP-POS-8b8a49e1-4
0.413

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O=C(Nc1cncn1-c1ccccc1)[C@@H]1CCOc2ccc(Cl)cc21

RAL-THA-04c5403f-1
0.412

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Cc1nn(C)c2c1c(N)nn2C(=O)C1CCOc2ccc(Cl)cc21

ALP-POS-6495d03e-1
0.412

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O=C(Cc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

DAR-DIA-6a508060-1
0.412

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O=C(Oc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

DAR-DIA-6a508060-2
0.412

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O=C1CC(NC(=O)C2CCOc3ccc(Cl)cc32)CN1

MIC-UNK-42806bd5-3
0.411

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O=C1CC(NC(=O)C2CCOc3ccc(Cl)cc32)CN1

ALP-POS-8b8a49e1-1
0.411

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CCn1cncc1NC(=O)C1CCOc2ccc(Cl)cc21

RAL-THA-3d7a794f-3
0.411

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CC(C)n1cncc1NC(=O)C1CCOc2ccc(Cl)cc21

RAL-THA-3d7a794f-2
0.411

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Cn1ccc(NC(=O)C2CCOc3ccc(Cl)cc32)cc1=O

NAU-LAT-b7d8c353-7
0.409

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CN(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

WIL-UCB-7ba4ac3a-2
0.408

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Cn1ccc2cncc(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)c21

PET-UNK-e274cad4-7
0.408

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CN(C(=O)C1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

MAK-UNK-3875bbc8-2
0.408

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O=C(Nc1cncc2cccc(O)c12)[C@@H]1CCOc2ccc(Cl)cc21

BEN-DND-a7517465-2
0.408

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O=C(NC1CN2CCC1CC2)C1CCOc2ccc(Cl)cc21

MIC-UNK-13557a72-2
0.407

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Cn1cnc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c21

MAT-POS-2bb0cf2b-2
0.406

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Cn1cnc2cncc(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)c21

EDJ-MED-fb4b7746-1
0.406

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O=C(Nc1cncn1C1CC1)[C@@H]1CCOc2ccc(Cl)cc21

PET-UNK-3e029fdc-1
0.404

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O=C(Nc1oncc1C1CCC1)[C@H]1CCOc2ccc(Cl)cc21

JAG-UCB-c61058a9-9
0.404

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O=C(Nc1cncn1C1CC1)C1CCOc2ccc(Cl)cc21

RAL-THA-3d7a794f-1
0.404

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C=C(C(=O)C1CCOc2ccc(Cl)cc21)c1cncn1C1CC1

JAG-UCB-c61058a9-36
0.404

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O=C(NNc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

ALF-EVA-5b152d2f-4
0.404

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C=C(C(=O)C1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

NIR-WEI-acbd6416-2
0.404

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C=C(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

FRA-DIA-a1f3a927-1
0.404

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O=C(Nc1cnc(C(F)F)c2ccccc12)C1CCOc2ccc(Cl)cc21

JOH-SUS-a69c159d-3
0.404

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O=C(Nc1nnc(C(F)F)c2ccccc12)C1CCOc2ccc(Cl)cc21

JOH-UNI-1b27fa5e-3
0.404

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O=C(Nc1cc[nH]c(=O)c1)C1CCOc2ccc(Cl)cc21

NAU-LAT-b7d8c353-4
0.402

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O=C(Nc1cc[nH]c(=O)c1)C1CCOc2ccc(Cl)cc21

BEN-DND-b89db3f2-2
0.402

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O=C(Nc1cnc2ccccn12)[C@@H]1CCOc2ccc(Cl)cc21

BEN-DND-02317c5c-3
0.402

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O=C(Nc1cnc2ccccn12)C1CCOc2ccc(Cl)cc21

MAT-POS-51833a24-1
0.402

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O=C(Nc1nncn1C1CC(O)C1)[C@@H]1CCOc2ccc(Cl)cc21

ERI-UCB-a38d41be-1
0.402

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O=C(Nc1cncn2nccc12)[C@@H]1CCOc2ccc(Cl)cc21

EDJ-MED-51d3200d-3
0.402

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O=C(Nc1cncc2cnccc12)[C@@H]1CCOc2ccc(Cl)cc21

BEN-DND-4f474d93-1
0.402

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O=C(Nc1cncc2cnccc12)C1CCOc2ccc(Cl)cc21

BEN-DND-4f474d93-3
0.402

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O=C(Nc1cncc2cnccc12)[C@H]1CCOc2ccc(Cl)cc21

ALP-POS-ce760d3f-2
0.402

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O=C(CCl)N(C(=O)[C@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

VLA-UCB-05e51b3f-9
0.402

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O=C(CCl)N(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

VLA-UCB-50c39ae8-6
0.402

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O=C1C=CC(=O)N1C(F)(C(=O)C1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

JOH-UNI-ea72002d-4
0.402

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O=C(Nc1snc2ccccc12)C1CCOc2ccc(Cl)cc21

VLA-UNK-0ffe3317-7
0.400

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CC(=O)N(C(=O)[C@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

VLA-UCB-05e51b3f-4
0.400

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O=C(NC1N=Nc2ccccc21)C1CCOc2ccc(Cl)cc21

DAR-DIA-6a508060-7
0.400

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CC(=O)N(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

VLA-UCB-50c39ae8-1
0.400

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O=C(Nc1cnccc1C1CC1)[C@@H]1CCOc2ccc(Cl)cc21

EDJ-MED-e9694d2b-1
0.400

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O=C(Nc1cnccc1C1CC1)[C@@H]1CCOc2ccc(Cl)cc21

ERI-UCB-9c7ec71b-2
0.400

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O=C(Nc1nncn1C1CCC1)[C@@H]1CCOc2ccc(Cl)cc21

ERI-UCB-9c7ec71b-4
0.400

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COc1ccc2c(N)nn(C(=O)C3CCOc4ccc(Cl)cc43)c2c1

ALP-POS-79636100-2
0.400

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O=C(Nc1snc2ccccc12)[C@@H]1CCOc2ccc(Cl)cc21

PET-UNK-158bee2a-5
0.400

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O=C(Nn1cncc1C1CC1)C1CCOc2ccc(Cl)cc21

JAN-GHE-f4ca5a00-21
0.400

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O=C(Nn1nncc1C1CC1)C1CCOc2ccc(Cl)cc21

JAN-GHE-f4ca5a00-23
0.400

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Cc1cccc2cncc(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)c12

BEN-DND-a7517465-1
0.400

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O=C(Nc1cnccc1-c1ccccc1)[C@@H]1CCOc2ccc(Cl)cc21

BEN-DND-a7517465-7
0.400

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C=CC(=O)N(C(=O)C1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

MAT-POS-090737b9-1
0.398

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C=CC(=O)N(C(=O)[C@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

VLA-UCB-05e51b3f-10
0.398

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C=CC(=O)N(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

VLA-UCB-50c39ae8-7
0.398

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Cc1cc(C(F)(F)F)nc2c1c(N)nn2C(=O)C1CCOc2ccc(Cl)cc21

ALP-POS-6495d03e-6
0.398

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O=C(Nc1cncc2ccc(F)cc12)[C@H]1CCOc2ccc(Cl)cc21

EDG-MED-5d232de5-2
0.398

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O=C(Nc1cncc2ccc(F)cc12)[C@@H]1CCOc2ccc(Cl)cc21

EDG-MED-5d232de5-1
0.398

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O=C(Nc1cncn1-c1ncccn1)[C@@H]1CCOc2ccc(Cl)cc21

RAL-THA-9041a04d-6
0.398

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O=C(Nc1cncc2ccc(F)cc12)C1CCOc2ccc(Cl)cc21

ALP-POS-ce760d3f-7
0.398

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O=C(Nc1cncc2ccc(F)cc12)C1CCOc2ccc(Cl)cc21

ALP-POS-696356e4-1
0.398

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O=C1NCCCC1NC(=O)C1CCOc2ccc(Cl)cc21

MIC-UNK-4c7b8ba7-2
0.398

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Cc1cc(CN(C)C(=O)C2CCOc3ccc(Cl)cc32)no1

DAR-DIA-6a508060-14
0.398

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O=C(Nc1oncc1C1CC1)[C@@H]1CCOc2ccc(Cl)cc21

JAG-UCB-c61058a9-6
0.398

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O=C1CC(C(=O)CC2CCOc3ccc(Cl)cc32)c2ccccc21

NAU-LAT-28398581-7
0.398

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O=C1C=CC(=O)N1N(C(=O)C1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

JOH-UNI-ea72002d-1
0.396

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O=C(C1CCOc2ccc(Cl)cc21)C(c1cncc2ccccc12)N1C(=O)C=CC1=O

JOH-UNI-ea72002d-3
0.396

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O=C(Nc1cnccc1-n1cccn1)C1CCOc2ccc(Cl)cc21

NAU-LAT-b7d8c353-5
0.396

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COc1ccc2c(N)n(C(=O)C3CCOc4ccc(Cl)cc43)nc2c1

ALP-POS-e2fddb0f-1
0.396

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Cc1c(NC(=O)C2CCOc3ccc(Cl)cc32)cncc1N(C)C

MAT-POS-afb6844f-2
0.396

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O=C(Nc1cncn2cncc12)[C@@H]1CCOc2ccc(Cl)cc21

EDJ-MED-51d3200d-4
0.396

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O=C1CC(NC(=O)C2CCOc3ccc(Cl)cc32)C(=O)N1

MIC-UNK-fc94cdb5-2
0.396

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O=C(Nc1cncc2cccc(F)c12)[C@@H]1CCOc2ccc(Cl)cc21

BEN-DND-a7517465-5
0.394

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Cc1nnc(CNC(=O)C2CCOc3ccc(Cl)cc32)n1C1CC1

LON-WEI-0a73fcb8-4
0.394

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O=C(Nc1cncn1-c1cncnc1)[C@@H]1CCOc2ccc(Cl)cc21

RAL-THA-9041a04d-3
0.394

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C=CC(=O)N(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1nncn1C1CC1

PAU-WIS-d4065696-1
0.394

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Discussion:

Contributor: Nauris Narvaiss, Latvian Institute of Organic synthesis - Fri, 29 Oct 2021 12:26:36 +0000