Molecule Details

MAK-UNK-198e6d85-1 View Submission
NCC1OC(C2CCCNC2)Cc2c1ccc(O)c2O
Molecular Properties
SMILES:
NCC1OC(C2CCCNC2)Cc2c1ccc(O)c2O
MW: 278.352
Fraction sp3: 0.6
HBA: 5
HBD: 4
Rotatable Bonds: 2
TPSA: 87.74
cLogP: 1.0385
Covalent Warhead: ✗
Covalent Fragment: ✔️

catechol

catechol_A(92)

O=C(CCl)N1CCCC(c2nc3ccccc3s2)C1

AAR-POS-d2a4d1df-30

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NCC1OC(C2CCCCC2)Cc2c1ccc(O)c2O

MAK-UNK-198e6d85-13
0.677

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NCC1OC(C2CCCCC2)Cc2c1ccc(O)c2O

MAK-UNK-2084232d-6
0.677

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NCC1OC(C2CCCCC2)Cc2c1ccc(O)c2O

MAK-UNK-60abb798-8
0.677

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

MAK-UNK-2084232d-1
0.629

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

MAK-UNK-01147c51-16
0.620

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

MAK-UNK-c7aa8293-7
0.620

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

MAK-UNK-60abb798-2
0.620

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

MAK-UNK-60abb798-3
0.620

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

MAK-UNK-c7aa8293-17
0.620

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

MAK-UNK-c7aa8293-3
0.614

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

MAK-UNK-2084232d-11
0.603

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

MAK-UNK-2084232d-3
0.595

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

MAK-UNK-198e6d85-5
0.595

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

MAK-UNK-c7aa8293-8
0.595

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

MAK-UNK-01147c51-1
0.595

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

MAK-UNK-60abb798-6
0.595

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

MAK-UNK-60abb798-5
0.592

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

MAK-UNK-198e6d85-6
0.592

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

MAK-UNK-01147c51-4
0.592

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

MAK-UNK-2084232d-24
0.586

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

MAK-UNK-198e6d85-10
0.579

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

MAK-UNK-60abb798-10
0.579

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

MAK-UNK-2084232d-23
0.579

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

MAK-UNK-c7aa8293-16
0.573

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

MAK-UNK-01147c51-6
0.573

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

MAK-UNK-c7aa8293-14
0.570

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

MAK-UNK-60abb798-11
0.570

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

MAK-UNK-2084232d-19
0.570

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

MAK-UNK-60abb798-7
0.570

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

MAK-UNK-01147c51-5
0.570

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

MAK-UNK-c7aa8293-12
0.570

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

MAK-UNK-2084232d-2
0.570

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

MAK-UNK-198e6d85-12
0.563

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NCC1OC(C2NCCCC2O)Cc2c1ccc(O)c2O

MAK-UNK-2084232d-20
0.560

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NCC1OC(C2NCCCC2O)Cc2c1ccc(O)c2O

MAK-UNK-198e6d85-2
0.560

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

MAK-UNK-c7aa8293-13
0.550

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

MAK-UNK-01147c51-3
0.550

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

MAK-UNK-c7aa8293-15
0.545

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

MAK-UNK-01147c51-15
0.538

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

MAK-UNK-2084232d-4
0.538

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NCC1OC(C2CCCCC2O)Cc2c1ccc(O)c2O

MAK-UNK-60abb798-1
0.527

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NCC1OC(C2CCCCC2O)Cc2c1ccc(O)c2O

MAK-UNK-198e6d85-11
0.527

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NCC1OC(C2CCCCC2O)Cc2c1ccc(O)c2O

MAK-UNK-2084232d-8
0.527

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NCC1OC(C2CCCCC2O)Cc2c1ccc(O)c2O

MAK-UNK-198e6d85-7
0.527

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

MAK-UNK-198e6d85-14
0.527

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

MAK-UNK-2084232d-25
0.527

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NCC1OC(C2CCCCC2O)Cc2c1ccc(O)c2O

MAK-UNK-2084232d-21
0.527

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

MAK-UNK-2084232d-22
0.527

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NCC1OC(C2CCCCC2O)Cc2c1ccc(O)c2O

MAK-UNK-2084232d-5
0.527

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NCC1OC(C2CCCCC2O)Cc2c1ccc(O)c2O

MAK-UNK-198e6d85-16
0.527

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

MAK-UNK-c7aa8293-9
0.519

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

MAK-UNK-60abb798-4
0.506

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

MAK-UNK-2084232d-15
0.506

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

MAK-UNK-2084232d-17
0.506

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

MAK-UNK-198e6d85-15
0.500

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

MAK-UNK-2084232d-7
0.500

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

MAK-UNK-2084232d-9
0.500

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

MAK-UNK-2084232d-10
0.494

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

MAK-UNK-198e6d85-3
0.493

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

MAK-UNK-c7aa8293-10
0.493

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

MAK-UNK-2084232d-13
0.468

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

MAK-UNK-2084232d-12
0.468

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

MAK-UNK-2084232d-16
0.468

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

MAK-UNK-198e6d85-9
0.468

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

MAK-UNK-c7aa8293-5
0.468

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

MAK-UNK-c7aa8293-4
0.452

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

MAK-UNK-198e6d85-4
0.449

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

MAK-UNK-c7aa8293-6
0.438

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

MAK-UNK-01147c51-8
0.429

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NCC1OC(CCCC2CCCCC2)Cc2c1ccc(O)c2O

MAK-UNK-01147c51-2
0.410

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

MAK-UNK-01147c51-7
0.405

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

MAK-UNK-c7aa8293-11
0.400

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

MAK-UNK-01147c51-14
0.376

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

MAK-UNK-c7aa8293-1
0.376

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CN1C(=O)CC(CNC(=O)NC(=O)c2cncnc2)C1C1CCCNC1

MAR-TRE-a9136c7b-72
0.240

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O=C(c1ccc2c(c1)OCO2)[C@@H]1CCCNC1

JOH-IMS-0f19a540-13
0.225

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

ROB-UNI-569bc02e-8
0.210

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Nc1ccc(F)cc1CC(=O)N[C@@H]1CCCNC1

JOH-IMS-0780e8d1-4
0.204

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Clc1cccc([C@@H]2CCCNC2)c1

JOH-IMS-1436231f-4
0.200

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O=C(Nc1ccc(NC(=O)[C@H]2CCCNC2)cn1)C1CC1

MAR-TRE-04c86cea-48
0.198

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O=C(Cc1cncnc1)NC1CCCNC1

MAK-UNK-748f8b7a-7
0.198

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NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1

MAR-TRE-e86a56b5-36
0.196

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OC(NC1CCOCC1)NC1CCCNC1

TJS-FNM-7071dcd1-1
0.195

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N#Cc1cccc(CC(=O)Nc2cnccc2C2CCCNC2)c1

SAD-SAT-24589cd1-10
0.193

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O=C(c1cccc(N2CCCNC2=O)c1)N1CCC(C2CCNC2)CC1

LON-WEI-b2874fec-9
0.192

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O=C1CCCN1Cc1cccc(C(=O)N2CCC(C3CCNC3)CC2)c1

LON-WEI-b2874fec-1
0.190

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CNc1ccc(N)cc1CC(=O)N[C@@H]1CCCNC1

JOH-IMS-0780e8d1-6
0.189

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CNc1ccc(F)cc1CC(=O)N[C@@H]1CCCNC1

JOH-IMS-0780e8d1-1
0.189

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O=C(CC1(C#CC2CCCNC2)CCCCC1)Nc1cccnc1

CHR-SOS-54d5cf3e-3
0.187

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O=C(CC1(C#CC2CCCNC2)CCCCC1)Nc1cccnc1

WAR-XCH-e55cba98-10
0.187

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CNc1ccc(F)cc1[C@H](O)C(=O)N[C@@H]1CCCNC1

JOH-IMS-0780e8d1-5
0.186

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O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1

MAR-TRE-e86a56b5-19
0.185

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Oc1ccc([C@@H]2CNCCc3c2cc(O)c(O)c3Cl)cc1

MAR-TRE-fffca54f-74
0.183

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O=C(NS(=O)(=O)CC1CCCNC1)c1cncnc1

MAR-TRE-4f781e27-64
0.183

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Cc1ccncc1NC(=O)CC1CCCNC1

EDG-MED-0da5ad92-9
0.181

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CCc1ccc(S(C)(=O)=O)cc1C(=O)N1CCC(C2CCNC2)CC1

LON-WEI-b2874fec-13
0.180

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CNc1ccc(F)cc1[C@H](OC)C(=O)N[C@@H]1CCCNC1

JOH-IMS-0780e8d1-2
0.180

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N#Cc1ccc(CN2CCC(C3CCNC3)CC2)cc1

LON-WEI-5e7d1b3e-32
0.180

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N#Cc1ccc(CN2CCC(C3CCNC3)CC2)cc1

LON-WEI-4d77710c-32
0.180

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NCC1CCNCC1NC(=O)CCc1c[nH]c2ccccc12

FEL-WAB-fb168420-2
0.179

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Discussion:

Contributor: Maksym Voznyy - Fri, 03 Apr 2020 04:33:08 +0000