Molecule Details

MAK-UNK-c7aa8293-15 View Submission
CC(=O)NC1CCC(C2Cc3c(ccc(O)c3O)C(CN)O2)CC1
Molecular Properties
SMILES:
CC(=O)NC1CCC(C2Cc3c(ccc(O)c3O)C(CN)O2)CC1
MW: 334.416
Fraction sp3: 0.61
HBA: 5
HBD: 4
Rotatable Bonds: 3
TPSA: 104.81
cLogP: 1.7338
Covalent Warhead: ✗
Covalent Fragment: ✔️

catechol

catechol_A(92)

O=C(CCl)N1CCCC(c2nc3ccccc3s2)C1

AAR-POS-d2a4d1df-30

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CNC1CCC(C2Cc3c(ccc(O)c3O)C(CN)O2)CC1

MAK-UNK-01147c51-4
0.758

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NCC1OC(C2CCC(NCCS(=O)(=O)O)CC2)Cc2c1ccc(O)c2O

MAK-UNK-c7aa8293-9
0.680

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NCC1OC(C2CCCCC2)Cc2c1ccc(O)c2O

MAK-UNK-198e6d85-13
0.623

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NCC1OC(C2CCCCC2)Cc2c1ccc(O)c2O

MAK-UNK-2084232d-6
0.623

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NCC1OC(C2CCCCC2)Cc2c1ccc(O)c2O

MAK-UNK-60abb798-8
0.623

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CNC1CCCC(C2Cc3c(ccc(O)c3O)C(CN)O2)C1

MAK-UNK-198e6d85-5
0.613

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CNC1CCCC(C2Cc3c(ccc(O)c3O)C(CN)O2)C1

MAK-UNK-01147c51-1
0.613

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CNC1CCCC(C2Cc3c(ccc(O)c3O)C(CN)O2)C1

MAK-UNK-2084232d-3
0.613

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NCC1OC(C2CCC(CCC=O)CC2)Cc2c1ccc(O)c2O

MAK-UNK-01147c51-6
0.613

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CNC1CCCC(C2Cc3c(ccc(O)c3O)C(CN)O2)C1

MAK-UNK-60abb798-6
0.613

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CNC1CCCC(C2Cc3c(ccc(O)c3O)C(CN)O2)C1

MAK-UNK-c7aa8293-8
0.613

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NCC1OC(C2CCC(CCC=O)CC2)Cc2c1ccc(O)c2O

MAK-UNK-c7aa8293-16
0.613

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CN1CCC(C2Cc3c(ccc(O)c3O)C(CN)O2)CC1

MAK-UNK-c7aa8293-3
0.611

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CC1CCCC(C2Cc3c(ccc(O)c3O)C(CN)O2)C1

MAK-UNK-c7aa8293-17
0.573

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NCC1OC(C2CC(O)CC(O)C2)Cc2c1ccc(O)c2O

MAK-UNK-2084232d-24
0.562

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NCC1OC(C2CCCC(O)C2)Cc2c1ccc(O)c2O

MAK-UNK-2084232d-1
0.560

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CC1CC(C2Cc3c(ccc(O)c3O)C(CN)O2)CCN1C

MAK-UNK-01147c51-15
0.557

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NCC1OC(C2CCCC(N)C2)Cc2c1ccc(O)c2O

MAK-UNK-60abb798-3
0.553

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NCC1OC(C2CCCC(N)C2)Cc2c1ccc(O)c2O

MAK-UNK-60abb798-2
0.553

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NCC1OC(C2CCCC(N)C2)Cc2c1ccc(O)c2O

MAK-UNK-c7aa8293-7
0.553

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NCC1OC(C2CCCC(N)C2)Cc2c1ccc(O)c2O

MAK-UNK-01147c51-16
0.553

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NCC1OC(C2CCCNC2)Cc2c1ccc(O)c2O

MAK-UNK-198e6d85-1
0.545

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NCC1OC(C2CCCC(CO)C2)Cc2c1ccc(O)c2O

MAK-UNK-2084232d-11
0.538

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NCC1OC(C2CCCC(C=O)C2)Cc2c1ccc(O)c2O

MAK-UNK-2084232d-23
0.537

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NCC1OC(C2CCCC(C=O)C2)Cc2c1ccc(O)c2O

MAK-UNK-198e6d85-10
0.537

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NCC1OC(C2CCCC(C=O)C2)Cc2c1ccc(O)c2O

MAK-UNK-60abb798-10
0.537

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CCC1CC(C2Cc3c(ccc(O)c3O)C(CN)O2)CCO1

MAK-UNK-2084232d-4
0.537

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CCN1CCCC(C2Cc3c(ccc(O)c3O)C(CN)O2)C1

MAK-UNK-60abb798-5
0.531

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CCN1CCCC(C2Cc3c(ccc(O)c3O)C(CN)O2)C1

MAK-UNK-198e6d85-6
0.531

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NCC1OC(C2CCCC(NCCO)C2)Cc2c1ccc(O)c2O

MAK-UNK-c7aa8293-13
0.530

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NCC1OC(C2CCCC(CCC=O)C2)Cc2c1ccc(O)c2O

MAK-UNK-2084232d-2
0.530

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NCC1OC(C2CCCC(CCC=O)C2)Cc2c1ccc(O)c2O

MAK-UNK-60abb798-11
0.530

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NCC1OC(C2CCCC(CCC=O)C2)Cc2c1ccc(O)c2O

MAK-UNK-2084232d-19
0.530

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NCC1OC(C2CCCC(CCC=O)C2)Cc2c1ccc(O)c2O

MAK-UNK-60abb798-7
0.530

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NCC1OC(C2CCCC(CCC=O)C2)Cc2c1ccc(O)c2O

MAK-UNK-c7aa8293-14
0.530

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NCC1OC(C2CCCC(NCCO)C2)Cc2c1ccc(O)c2O

MAK-UNK-01147c51-3
0.530

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NCC1OC(C2CCCC(CCC=O)C2)Cc2c1ccc(O)c2O

MAK-UNK-01147c51-5
0.530

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NCC1OC(C2CCCC(CCC=O)C2)Cc2c1ccc(O)c2O

MAK-UNK-c7aa8293-12
0.530

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NCC1OC(C2CCCCC2O)Cc2c1ccc(O)c2O

MAK-UNK-60abb798-1
0.506

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NCC1OC(C2CCCCC2O)Cc2c1ccc(O)c2O

MAK-UNK-2084232d-21
0.506

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NCC1OC(C2CCCCC2O)Cc2c1ccc(O)c2O

MAK-UNK-198e6d85-7
0.506

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NCC1OC(C2CCCCC2O)Cc2c1ccc(O)c2O

MAK-UNK-2084232d-5
0.506

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NCC1OC(C2CCCCC2O)Cc2c1ccc(O)c2O

MAK-UNK-198e6d85-16
0.506

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NCC1OC(C2CCCCC2O)Cc2c1ccc(O)c2O

MAK-UNK-2084232d-8
0.506

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NCC1OC(C2CCCCC2O)Cc2c1ccc(O)c2O

MAK-UNK-198e6d85-11
0.506

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NCC1OC(C2CCC3CC(C=O)N(CCO)CC3C2)Cc2c1ccc(O)c2O

MAK-UNK-c7aa8293-4
0.500

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NCC1OC(C2C(O)CCCC2O)Cc2c1ccc(O)c2O

MAK-UNK-198e6d85-12
0.500

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NCC1OC(C2CCCC(O)C2O)Cc2c1ccc(O)c2O

MAK-UNK-2084232d-15
0.487

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NCC1OC(C2CCCC(O)C2O)Cc2c1ccc(O)c2O

MAK-UNK-2084232d-17
0.487

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NCC1OC(C2CCCC(O)C2O)Cc2c1ccc(O)c2O

MAK-UNK-60abb798-4
0.487

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NCC1OC(C2C(O)CCC(O)C2O)Cc2c1ccc(O)c2O

MAK-UNK-2084232d-22
0.487

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NCC1OC(C2C(O)CCC(O)C2O)Cc2c1ccc(O)c2O

MAK-UNK-2084232d-25
0.487

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NCC1OC(C2C(O)CCC(O)C2O)Cc2c1ccc(O)c2O

MAK-UNK-198e6d85-14
0.487

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CC(=O)NCCCC1Cc2c(ccc(O)c2O)C(CN)O1

MAK-UNK-c7aa8293-1
0.481

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NCC1OC(C2NCCCC2O)Cc2c1ccc(O)c2O

MAK-UNK-198e6d85-2
0.481

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NCC1OC(C2NCCCC2O)Cc2c1ccc(O)c2O

MAK-UNK-2084232d-20
0.481

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NCC1OC(C2C(O)C(O)CC(O)C2O)Cc2c1ccc(O)c2O

MAK-UNK-2084232d-9
0.481

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NCC1OC(C2C(O)C(O)CC(O)C2O)Cc2c1ccc(O)c2O

MAK-UNK-198e6d85-15
0.481

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CCC1CCCC(C2Cc3c(ccc(O)c3O)C(CN)O2)O1

MAK-UNK-2084232d-10
0.476

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NCC1OC(C2CC(O)C(O)CC2O)Cc2c1ccc(O)c2O

MAK-UNK-198e6d85-3
0.474

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NCC1OC(C2CC(O)C(O)CC2O)Cc2c1ccc(O)c2O

MAK-UNK-c7aa8293-10
0.474

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NCC1OC(C2CC(O)CC(O)C2O)Cc2c1ccc(O)c2O

MAK-UNK-2084232d-12
0.451

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NCC1OC(C2CC(O)CC(O)C2O)Cc2c1ccc(O)c2O

MAK-UNK-198e6d85-9
0.451

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NCC1OC(C2CC(O)CC(O)C2O)Cc2c1ccc(O)c2O

MAK-UNK-2084232d-16
0.451

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NCC1OC(C2CC(O)CC(O)C2O)Cc2c1ccc(O)c2O

MAK-UNK-2084232d-13
0.451

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NCC1OC(C2CCCC(Nc3ccc4ccccc4n3)C2)Cc2c1ccc(O)c2O

MAK-UNK-198e6d85-4
0.450

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CCCC1Cc2c(ccc(O)c2O)C(CN)O1

MAK-UNK-c7aa8293-6
0.440

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NCC1OC(C2CCN(Cc3ccc4[nH]ccc4c3)CC2)Cc2c1ccc(O)c2O

MAK-UNK-c7aa8293-5
0.439

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NCC1OC(C2CCCN(Cc3cscn3)C2)Cc2c1ccc(O)c2O

MAK-UNK-2084232d-7
0.438

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CNCC(C)C1Cc2c(ccc(O)c2O)C(CN)O1

MAK-UNK-01147c51-8
0.430

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CN(C)CCCC1Cc2c(ccc(O)c2O)C(CN)O1

MAK-UNK-c7aa8293-11
0.402

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CCCNCCCC1Cc2c(ccc(O)c2O)C(CN)O1

MAK-UNK-01147c51-14
0.395

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CC(CC1CCCCC1)C1Cc2c(ccc(O)c2O)C(CN)O1

MAK-UNK-01147c51-7
0.391

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NCC1OC(CCCC2CCCCC2)Cc2c1ccc(O)c2O

MAK-UNK-01147c51-2
0.379

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O

MAR-TRE-e86a56b5-58
0.225

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CC(=O)NC1CCC(N(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)CC1

MIC-UNK-cdc2493e-9
0.212

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NC(=O)c1ccc(NC(=O)[C@@H]2CCCO2)cc1

AAR-POS-0daf6b7e-41
0.212

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CC(=O)CN(Cc1noc(C)c1C)C(=O)NC1CC1

SAD-SAT-cefd50cc-2
0.211

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CC(=O)NC1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-6de5dfa0-14
0.206

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CC(=O)Nc1cnccc1CCC/C=C(\C)NC1CCCCC1

MAK-UNK-f2409524-27
0.204

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Cc1cc(COC2CCC(NC(=O)c3cncnc3)CC2)on1

MAR-TRE-e82e6c98-78
0.200

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O=C(Cc1cccc(Cl)c1)N[C@H]1CCOC1

PET-UNK-f92d7c0c-5
0.200

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CC/C(=C\C=O)C(NC(=O)NC1CC1)C(=O)NC(C)=O

JAL-FNM-6aee6781-1
0.200

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O=C(Cc1cccc(Cl)c1)N[C@@H]1CCOC1

PET-UNK-f92d7c0c-4
0.200

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CC(C)=CCc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C(c1ccc(O)cc1O)CO2

VIC-UNK-b812fd5a-3
0.198

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COc1cc2c(c(OC)c1OC)-c1ccc(O)c(=O)cc1C(NC(C)=O)CC2

MAR-UCB-195bc32d-33
0.198

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CC(=O)NC(Cc1ccc(O)cc1)C(=O)NOCC(F)(F)C(F)F

VOL-CHA-d666e5ae-2
0.198

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CS(=O)(=O)c1ccc(NC(=O)[C@@H]2CC[C@H](CN)O2)cn1

MAR-TRE-9c797165-86
0.198

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-63
0.198

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-fffca54f-96
0.198

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCN1CCN(C(=O)CCl)CC1

NIM-UNI-ed9fc491-1
0.196

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O=C(Nc1ccc(CO)cc1)C1CCCO1

KEN-ILL-f8fa3277-2
0.195

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O=C(CCc1ccccc1)NC1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-9
0.191

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NCc1ccc(C(O)NC2CCC(C(=O)O)CC2)c(O)c1

RHY-UNK-4b26e9be-2
0.191

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O=C(NC1CCN(C(=O)CCl)CC1)c1ccccc1

AAR-POS-0daf6b7e-5
0.191

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CC(=O)Nc1cnccc1CC1CCCN(C(=O)NC2CCCCC2)C1

MAK-UNK-f2409524-28
0.191

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CCCCCCCCCCCCCCCC(=O)Oc1c(O)ccc(C2Oc3cc(O)cc(O)c3CC2OC(=O)c2cc(O)c(O)c(O)c2)c1O

KTA-UNK-96ef4e68-3
0.190

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC1CCN(C)CC1

NIC-BIO-a68395b7-1
0.190

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C[C@H](C(=O)Nc1ccc(N)nc1)N1C(=O)[C@@H]2[C@@H]3CC[C@H](O3)[C@@H]2C1=O

MAR-TRE-7f7bb9f0-11
0.190

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CC(=O)Nc1ccc(CN2CCC(NC(=O)c3cncnc3)CC2)cc1

MAR-TRE-a9136c7b-89
0.190

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Discussion:

Contributor: Maksym Voznyy - Fri, 03 Apr 2020 02:24:41 +0000