Molecule Details

NYW-FNM-5d3bc4bf-1 View Submission
O=CC1=CC2=CC(C3CNCCO3)=CC2=C1C1CCOC1
Molecular Properties
SMILES:
O=CC1=CC2=CC(C3CNCCO3)=CC2=C1C1CCOC1
MW: 285.14
Fraction sp3: 0.47
HBA: 4
HBD: 1
Rotatable Bonds: 3
TPSA: 47.56
cLogP: 1.31
Covalent Warhead: ✗
Covalent Fragment: ✗

aldehyde

aldehyde

Aldehydes

Activated double bonds (2)

Filter38_aldehyde

aldehyde

polyene

aldehyde

Aldehyde

O=Cc1cc2ccc(C3CNCCO3)cc2cc1C1CCOC1

NYW-FNM-b4202b0e-1
0.359

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O=C(Nc1ccc(NC(=O)[C@@H]2CNCCO2)cn1)C1CC1

MAR-TRE-4b834d9a-48
0.226

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ClC1=CC(C(C=C2C=COC=C2)C2=CC=CC3CCOCC23)=CC2CNCC12

DAV-FNM-ae35b571-1
0.190

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O=Cc1cc2c(ccc3c(C4C=NC=N4)cccc32)cc1C1CCOC1

NYW-FNM-bfdbae68-1
0.189

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O=C(NCc1nnc(C2CCOC2)[nH]1)c1cncnc1

MAR-TRE-be9ff7d2-81
0.178

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

ROB-UNI-569bc02e-8
0.176

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OC(NC1CCOCC1)NC1CCCNC1

TJS-FNM-7071dcd1-1
0.174

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C=CC(=O)N(c1ccc(C2CCOC2)cc1)C(C(=O)NC(C)(C)C)c1cccnc1

LON-WEI-adc59df6-83
0.172

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O=C(Nc1cccnc1-n1cncn1)[C@@H]1CNCCO1

MAR-TRE-7f7bb9f0-69
0.170

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OC1CC2C=CC=C(C(CC3C=COC=C3)C3=CC4CNCC4C(Cl)=C3)C2CC1O

DAV-FNM-ae35b571-2
0.169

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

MAR-TRE-04c86cea-48
0.167

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

JOH-IMS-1436231f-4
0.165

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C=CC(=O)c1cccc(N(C(=O)C2CCOc3ccccc32)C2CCNC2)c1

CHE-UNK-1fcbaeee-5
0.162

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O=C(C1CNCC(C(=O)N2CCC(c3ccncn3)CC2)C1)N1CCOCC1

MAR-TRE-dab8f6ea-14
0.162

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

JOH-IMS-0780e8d1-4
0.162

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O=C(Nc1ccc(NC(=O)[C@@H]2COCCN2)cn1)C1CC1

MAR-TRE-4b834d9a-100
0.160

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

MIC-UNK-4c7b8ba7-2
0.157

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C[C@@H]1OCCN[C@@H]1C(=O)Nc1ccc(NC(=O)C2CC2)nc1

MAR-TRE-d0525fbf-63
0.157

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CC(C)(C)c1ccc(N(C(=O)c2cnc(C3CCOC3)s2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-305f6ec3-29
0.156

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

JOH-IMS-0f19a540-13
0.155

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O=C(O)CC1COCCC1NC(=O)c1cncnc1

MAR-TRE-be9ff7d2-69
0.153

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O=C(Cc1cncnc1)NC1CCCNC1

MAK-UNK-748f8b7a-7
0.152

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Cc1ccncc1NC(=O)CC1CCCNC1

EDG-MED-0da5ad92-9
0.152

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O=C(C1CCN(c2cc(C3CCOC3)ncn2)CC1)N1CCOCC1

MAR-TRE-dab8f6ea-39
0.150

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C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCC1CCOC1)c1cccnc1

LON-WEI-adc59df6-19
0.149

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

JOH-IMS-0780e8d1-6
0.149

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O=C(CCl)N1CCO[C@@H](c2ccc(F)cc2)C1

MAR-TRE-6a44bbf2-39
0.147

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O=C(CCl)N1CCOC(c2ccc(F)cc2)C1

AAR-POS-d2a4d1df-33
0.147

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O=C(NCCn1c(=O)n(Cc2ccc(F)cc2)c2cccnc21)[C@H]1CCOC1

MAR-TRE-d0525fbf-88
0.145

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O=C(C[C@@H]1CCNC[C@@H]1Cc1cc(-c2ccc(F)cc2)on1)N1CCN(c2ccccc2)CC1

BRU-UNI-418e22dc-7
0.145

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NCC1OC(C2CCCNC2)Cc2c1ccc(O)c2O

MAK-UNK-198e6d85-1
0.144

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O=C(Cn1nnc2ccccc21)N(CC1CCOC1)c1ccc(C2CCNCC2)cc1

ALP-POS-c0c213c9-13
0.144

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CC(=O)NCCc1c[nH]c2c(C3(C#CC4CCCNC4)CCCCC3)cc(F)cc12

WAR-XCH-e55cba98-5
0.144

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

MIC-UNK-42806bd5-4
0.143

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

PET-UNK-f92d7c0c-3
0.143

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COC(=O)C1COCCC1NC(=O)c1cncnc1

MAR-TRE-e82e6c98-81
0.141

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

MAR-TRE-4f781e27-64
0.141

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O=C(CN1CCN(c2ncccn2)CC1)N1CCOC(c2ccc(F)cc2)C1

MAR-TRE-dab8f6ea-49
0.140

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

WAR-XCH-e55cba98-10
0.140

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

CHR-SOS-54d5cf3e-3
0.140

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Nc1ccc(NC(=O)C2CCOCC2)cn1

MAR-TRE-67513f76-75
0.140

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Cc1cccc(Cn2c(=O)n(CCNC(=O)[C@H]3CCOC3)c3ncccc32)c1

MAR-TRE-3e4e6814-51
0.139

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O=C(C[C@@H]1CCNC[C@@H]1Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)on1)N1CCN(c2ccc(F)cc2)CC1

BRU-UNI-248b30bc-10
0.139

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O=C(Nc1cncc2ccccc12)[C@]1(OCc2cn(CC3CNCCO3)nn2)CCOc2ccc(Cl)cc21

ED_-GRI-5b13fbe2-7
0.139

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Cc1noc2ncc(NC(=O)CC[C@H]3CCNC3)cc12

MAR-TRE-74c6519b-49
0.139

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O=C(NC1COCc2ccccc21)[C@@H]1CCNc2cc(Cl)c(Cl)cc21

DAV-ILL-03f0d021-1
0.138

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

JOH-IMS-0780e8d1-1
0.137

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O=C(Cn1nnc2c1CCNC2)N(CC1CCOC1)c1ccc(-c2ccccc2)cc1

ALP-POS-c0c213c9-8
0.137

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

PET-UNK-f92d7c0c-5
0.137

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

PET-UNK-f92d7c0c-4
0.137

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

ROB-UNI-569bc02e-2
0.136

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O=C(C[C@@H]1COCCN1)Nc1ccc(C(=O)Nc2cccnc2)c(Cl)c1

MAR-TRE-d0525fbf-77
0.136

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C=CC(=O)N1CCOC(c2cccs2)C1

SAD-SAT-f0a2747f-10
0.135

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

ARI-TAT-5792557e-6
0.135

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CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCC2CCOC2)c2cccnc2)cc1

ALP-POS-88a7a97e-26
0.135

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

JOH-IMS-0780e8d1-5
0.135

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CC1(C)c2ccc([S@@](C)(=N)=O)cc2N(C2CCOCC2)CC1(F)F

DAV-AUT-fa25ac7f-3
0.135

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OC1CC2C=CC=C(C(C3=CC4CNCC4C(Cl)=C3)C(O)c3ccccc3)C2CC1O

DAV-FNM-ae35b571-3
0.134

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O=C1CN(c2ccc(NC(=O)[C@@H]3COCCN3)cn2)CCN1

MAR-TRE-9c797165-37
0.134

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O=Cc1c(C(=O)O)n(CCCN2CCOCC2)c2ccccc12

MAR-LAB-ff9967db-17
0.133

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O=CNc1ccc(C(=O)NC(c2ccccc2)C2CCOCC2)cc1

RED-RED-10c9212c-47
0.133

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O=C(NCC1CCOCC1)c1cnc(Nc2ccc(Cl)cc2Cl)nc1C(F)(F)F

MAR-TRE-3724962b-5
0.133

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O=C1CCN(CC2C=C3CCCC(CC(=O)NC4CCCNC4)C3C2)CC1

CON-WAB-e9a28e0b-1
0.133

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O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N[C@@H]1CCCNC1=O

EDJ-MED-d203f206-23
0.133

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O=C(Nc1n[nH]c(C2CC2)n1)C1CCOc2ccc(Cl)cc21

NAU-LAT-8502cac5-12
0.133

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O=C(CCNCNc1cncnc1)C1CCCCC1

MAK-UNK-f2409524-10
0.133

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CC(=O)O[C@H]1OC[C@@H]2C=C([C@@]3(C)CCCC(C)(C)C3)CC[C@@H]21

KEN-BAY-a5d2a46d-1
0.132

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O=C(Cn1cccn1)N1CCOC(c2ccc(F)cc2)C1

IND-SYN-6c8299e8-12
0.132

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O=C1CCN(Cc2ccc3c(c2)C(CC(=O)NC2CCCNC2)CCC3)CC1

CON-WAB-e9a28e0b-2
0.131

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O=C(NCCC1CCC2(CCOCC2)CO1)c1cncnc1

MAR-TRE-8190bb11-39
0.131

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Cc1noc2ncc(NC(=O)[C@H](N)C3CCOCC3)cc12

MAR-TRE-67513f76-89
0.131

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

JOH-IMS-0780e8d1-2
0.131

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C[C@H]1c2c(F)cc([S@@](C)(=N)=O)cc2N(C2CCOCC2)CC1(F)F

DAV-AUT-fa25ac7f-5
0.131

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CNCCO[C@H](C(=O)N[C@@H]1CCCNC1)c1cc(F)ccc1NC

JOH-IMS-0780e8d1-3
0.130

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O=C(Cc1cccc(Cl)c1)NC1CCCNC1=O

MIC-UNK-4c7b8ba7-1
0.130

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)C1CCOC1

ALP-POS-e980f4ea-66
0.130

View
Cc1cc(C(=O)CCl)c(C)n1CC1COc2ccccc2O1

MAT-POS-fa06b69f-4
0.130

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Cc1cc(C(=O)CCl)c(C)n1CC1COc2ccccc2O1

TAT-ENA-80bfd3e5-32
0.130

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O=C1CN(c2ccc(NC(=O)C[C@@H]3COCCN3)cn2)CCN1

MAR-TRE-67513f76-9
0.129

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O=C(Nc1c(F)nc(F)c2ccccc12)C1CCOc2ccc(Cl)cc21

JOH-SUS-a69c159d-6
0.129

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O=C(Nc1cnn(CC2CCOC2)c1)C1Cc2cc(Cl)c(Cl)cc21

JUL-TUD-06b2044f-5
0.129

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O=C(NC1CNCc2ccccc21)[C@@H]1CCNc2cc(Cl)c(Cl)cc21

DAV-ILL-89eb723b-1
0.129

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O=C(Nc1nncn1C1CC1)[C@@H]1CCOc2c(C3COC3)cc(Cl)cc21

BAR-COM-ace1b61b-1
0.129

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NCCCc1nnc(NC(=O)[C@@H]2CCOc3ccc(Cl)cc32)[nH]1

ROB-UNI-569bc02e-6
0.129

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CS(=O)(=O)c1ccc(NC(=O)C[C@@H]2CCCN2)cn1

MAR-TRE-67513f76-90
0.129

View
O=C(NC(=O)C1CCOC1C1CCNCC1)c1cncnc1

MAR-TRE-c317dd82-9
0.129

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O=C1CCc2cc(C(=O)N3CCC(C4CCNC4)CC3)ccc2N1

LON-WEI-b2874fec-4
0.128

View
O=C1CN(C(=O)C[C@@H]2COCCN2)c2ccncc2N1

MAR-TRE-7f7bb9f0-41
0.128

View
O=C(Nc1cccnc1)c1cnc(C2CCOCC2)[nH]c1=O

MAR-TRE-2fd8122f-7
0.128

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

MAR-TRE-a9136c7b-72
0.128

View
O=C(Nc1nc(C2CCNCC2)n[nH]1)[C@@H]1CCOc2ccc(Cl)cc21

ROB-UNI-569bc02e-5
0.128

View
Cc1ccc(CNC(=O)N2CCCOCCNC(=O)[C@@H]3CCC[C@@H]32)cc1

MAT-POS-ea426761-27
0.128

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)C1CCCOC1

ALP-POS-e980f4ea-14
0.128

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc([C@@H]2COCCO2)cc1

BRU-THA-92256091-91
0.128

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O=C(CCl)NC1CCOc2ccccc21

MAT-POS-162a9720-6
0.128

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CN(C(=O)Cc1cccc(Cl)c1)[C@H]1CCCOC1

PET-UNK-f92d7c0c-7
0.127

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CS(=O)(=O)c1ccc(NC(=O)CC[C@H]2CCNC2)cn1

MAR-TRE-74c6519b-69
0.127

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Cc1noc2ncc(NC(=O)[C@@H]3CCCN3)cc12

MAR-TRE-67513f76-95
0.127

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CN(C)Cc1ccc([C@H]2CN(C(=O)CCl)CCO2)cc1

JOK-SYG-8934678c-1
0.127

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CN1CCN(c2ccc(F)cc2C(=O)N2CCC(C3CCNC3)CC2)CC1

LON-WEI-b2874fec-10
0.127

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Discussion:

Contributor: NYW, FNM - Tue, 06 Oct 2020 18:31:57 +0000