Molecule Details

MAK-UNK-2084232d-4 View Submission
CCC1CC(C2Cc3c(ccc(O)c3O)C(CN)O2)CCO1
Molecular Properties
SMILES:
CCC1CC(C2Cc3c(ccc(O)c3O)C(CN)O2)CCO1
MW: 307.39
Fraction sp3: 0.65
HBA: 5
HBD: 3
Rotatable Bonds: 3
TPSA: 84.94
cLogP: 2.2441
Covalent Warhead: ✗
Covalent Fragment: ✔️

catechol

catechol_A(92)

O=C(CCl)N1CCCC(c2nc3ccccc3s2)C1

AAR-POS-d2a4d1df-30

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

MAK-UNK-c7aa8293-17
0.630

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

MAK-UNK-2084232d-1
0.616

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

MAK-UNK-c7aa8293-7
0.608

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

MAK-UNK-60abb798-2
0.608

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

MAK-UNK-60abb798-3
0.608

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

MAK-UNK-01147c51-16
0.608

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

MAK-UNK-c7aa8293-8
0.605

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

MAK-UNK-01147c51-1
0.605

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

MAK-UNK-2084232d-3
0.605

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

MAK-UNK-60abb798-6
0.605

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

MAK-UNK-198e6d85-5
0.605

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

MAK-UNK-2084232d-11
0.592

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NCC1OC(C2CCCCC2)Cc2c1ccc(O)c2O

MAK-UNK-2084232d-6
0.592

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NCC1OC(C2CCCCC2)Cc2c1ccc(O)c2O

MAK-UNK-60abb798-8
0.592

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NCC1OC(C2CCCCC2)Cc2c1ccc(O)c2O

MAK-UNK-198e6d85-13
0.592

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

MAK-UNK-01147c51-15
0.590

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

MAK-UNK-c7aa8293-3
0.581

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

MAK-UNK-01147c51-4
0.581

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

MAK-UNK-2084232d-24
0.575

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

MAK-UNK-60abb798-10
0.570

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

MAK-UNK-2084232d-23
0.570

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

MAK-UNK-198e6d85-10
0.570

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

MAK-UNK-01147c51-3
0.561

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

MAK-UNK-c7aa8293-13
0.561

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

MAK-UNK-2084232d-10
0.544

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

MAK-UNK-198e6d85-6
0.543

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

MAK-UNK-60abb798-5
0.543

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

MAK-UNK-2084232d-2
0.542

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

MAK-UNK-c7aa8293-12
0.542

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

MAK-UNK-c7aa8293-14
0.542

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

MAK-UNK-60abb798-7
0.542

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

MAK-UNK-01147c51-5
0.542

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

MAK-UNK-60abb798-11
0.542

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

MAK-UNK-2084232d-19
0.542

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NCC1OC(C2CCCNC2)Cc2c1ccc(O)c2O

MAK-UNK-198e6d85-1
0.538

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CC(=O)NC1CCC(C2Cc3c(ccc(O)c3O)C(CN)O2)CC1

MAK-UNK-c7aa8293-15
0.537

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

MAK-UNK-c7aa8293-9
0.530

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

MAK-UNK-01147c51-6
0.525

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

MAK-UNK-c7aa8293-16
0.525

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

MAK-UNK-198e6d85-14
0.519

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

MAK-UNK-2084232d-25
0.519

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

MAK-UNK-2084232d-22
0.519

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

MAK-UNK-198e6d85-15
0.494

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

MAK-UNK-198e6d85-12
0.494

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

MAK-UNK-2084232d-9
0.494

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

MAK-UNK-c7aa8293-10
0.487

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

MAK-UNK-198e6d85-3
0.487

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

MAK-UNK-2084232d-17
0.481

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

MAK-UNK-2084232d-16
0.481

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

MAK-UNK-2084232d-13
0.481

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

MAK-UNK-198e6d85-9
0.481

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

MAK-UNK-2084232d-15
0.481

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

MAK-UNK-60abb798-4
0.481

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

MAK-UNK-2084232d-12
0.481

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NCC1OC(C2CCCCC2O)Cc2c1ccc(O)c2O

MAK-UNK-2084232d-5
0.481

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NCC1OC(C2CCCCC2O)Cc2c1ccc(O)c2O

MAK-UNK-198e6d85-7
0.481

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NCC1OC(C2CCCCC2O)Cc2c1ccc(O)c2O

MAK-UNK-2084232d-21
0.481

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NCC1OC(C2CCCCC2O)Cc2c1ccc(O)c2O

MAK-UNK-2084232d-8
0.481

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NCC1OC(C2CCCCC2O)Cc2c1ccc(O)c2O

MAK-UNK-60abb798-1
0.481

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NCC1OC(C2CCCCC2O)Cc2c1ccc(O)c2O

MAK-UNK-198e6d85-16
0.481

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NCC1OC(C2CCCCC2O)Cc2c1ccc(O)c2O

MAK-UNK-198e6d85-11
0.481

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

MAK-UNK-c7aa8293-4
0.479

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

MAK-UNK-c7aa8293-6
0.473

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NCC1OC(C2NCCCC2O)Cc2c1ccc(O)c2O

MAK-UNK-2084232d-20
0.458

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NCC1OC(C2NCCCC2O)Cc2c1ccc(O)c2O

MAK-UNK-198e6d85-2
0.458

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

MAK-UNK-198e6d85-4
0.446

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

MAK-UNK-2084232d-7
0.433

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

MAK-UNK-01147c51-14
0.424

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

MAK-UNK-c7aa8293-5
0.420

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

MAK-UNK-c7aa8293-11
0.415

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

MAK-UNK-01147c51-8
0.407

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

MAK-UNK-c7aa8293-1
0.407

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NCC1OC(CCCC2CCCCC2)Cc2c1ccc(O)c2O

MAK-UNK-01147c51-2
0.391

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

MAK-UNK-01147c51-7
0.386

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

PET-UNK-f92d7c0c-4
0.185

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NCc1ccc(C2CCN(C(=O)CCl)CO2)cc1

NIM-UNI-43fe0159-2
0.185

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

PET-UNK-f92d7c0c-5
0.185

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CC(=O)SCc1ccc(C2CCN(C(=O)CCl)CO2)cc1

NIM-UNI-43fe0159-12
0.184

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O=C(O)c1ccc(O)c(C(Cc2cccc(Cl)c2)c2ccc(OC3CCOC3)c(Cl)c2)c1

ARI-TAT-5792557e-6
0.180

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CCC(=O)NC[C@@H]1C[C@H]1c1cccc2c1CCO2

JOH-MSK-ec639444-4
0.180

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CCC(=O)NC[C@@H]1C[C@H]1c1cccc2c1CCO2

MAR-TRE-fffca54f-67
0.180

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Cc1ccc(CN2CCC(CN)CC2)cc1Cl

UNK-UNK-2ede4078-98
0.178

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O=C(CCl)N1CCC(c2ccc(O)cc2)OC1

NIM-UNI-43fe0159-3
0.178

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C=CC(=O)NCC(=O)N(Cc1ccccc1O)C[C@@H]1CCCO1

JUA-UNI-a9dfaed1-1
0.178

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CCC(=O)NCC[C@@H]1CCc2ccc3c(c21)CCO3

JOH-MSK-ec639444-2
0.175

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Cn1nccc1C1OCCC1CNC(=O)c1cncnc1

MAR-TRE-e82e6c98-10
0.175

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O=C(CCCN1C(=O)CSc2ncccc21)NC[C@@H]1CCCO1

MAR-TRE-9c797165-50
0.174

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NC(=O)C1CCN(C(=O)CCl)CO1

MAK-UNK-704ed37c-16
0.173

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O=C(CCl)N1Cc2cc3c([N+](=O)[O-])cccc3cc2C(c2ccccc2)C1

SAL-INS-1c7a5a55-5
0.171

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O=C(CN1C(=O)CSc2ncccc21)NC[C@@H]1CCCO1

MAR-TRE-67513f76-29
0.171

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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
0.171

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CC(=O)Oc1ccc(C2CCN(C(=O)CCl)CO2)cc1

NIM-UNI-43fe0159-9
0.168

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CCC(=O)NCC[C@@H]1CCc2ccccc21

ANT-OPE-7c194559-1
0.168

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Cc1ccc(C(=O)N2CCN(C(=O)CCl)C(CC(=N)N)C2)cc1

SEL-UNI-cd366922-1
0.168

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CCC(=O)NCC(=O)N(Cc1ccccc1O)C[C@@H]1CCCO1

JUA-UNI-b93289a4-1
0.168

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CCCCNC(=O)C1CCN(c2ccc(NC(=O)[C@@H]3CCCO3)cn2)CC1

MAR-TRE-d0525fbf-87
0.167

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(OCC3CCOCC3)s2)CC1

NIM-UNI-310206f0-70
0.167

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

RAF-POL-b61b4b25-8
0.167

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NS(=O)(=O)c1ccccc1C(=O)NC[C@@H]1CCCO1

WIL-NOV-066c4001-1
0.165

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

MAK-UNK-7c9d1431-11
0.165

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Discussion:

Contributor: Maksym Voznyy - Fri, 03 Apr 2020 05:14:58 +0000