Molecule Details

WAR-XCH-72a8c209-13 View Submission
C#CC(=O)OCN1CCCC(N(CC2CCCCC2)C2CCC(O)CC2)C1
Molecular Properties
SMILES:
C#CC(=O)OCN1CCCC(N(CC2CCCCC2)C2CCC(O)CC2)C1
MW: 376.541
Fraction sp3: 0.86
HBA: 5
HBD: 1
Rotatable Bonds: 6
TPSA: 53.01
cLogP: 2.7705
Covalent Warhead: ✗
Covalent Fragment: ✔️

activated_acetylene

non_ring_CH2O_acetal

Michael acceptor

triple bond

Filter43_michael_acceptor_sp1

aliphatic ester, not lactones

Ester

alkynyl michael acceptor2

triple_bond

O=C(CCl)N1CCN(Cc2cccs2)CC1

LON-WEI-8f408cad-5

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CC(=O)N1CCN(C(=O)CCl)CC1

AAR-POS-0daf6b7e-21

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CC(C)N(C)C(=O)C1CCN(C(=O)CCl)CC1

VIR-GIT-7b3d3065-3

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O=C(CCl)Nc1cccnc1Cl

AAR-POS-0daf6b7e-20

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C=CC(=O)N1CCCC(N(CC2CCCCC2)C2CCC(O)CC2)C1

WAR-XCH-72a8c209-9
0.544

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NC(=O)C(=O)N1CCCC(N(CC2CCCCC2)C2CCC(O)CC2)C1

WAR-XCH-72a8c209-12
0.544

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O=C(CCl)N1CCCC(N(CC2CCCCC2)C2CCC(O)CC2)C1

WAR-XCH-72a8c209-5
0.525

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O=C(CCl)N1CC2CC1C(N(CC1CCCCC1)C1CCC(O)CC1)C2

MAK-UNK-5d2caa6f-8
0.374

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C#CC(=O)OCN1CCC(N(Cc2ccccc2C#N)C2CCC(O)CC2)CC1

WAR-XCH-72a8c209-14
0.361

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N#Cc1ccccc1CN(C1CCC(O)CC1)C1CCN(C(=O)C(N)=O)CC1

WAR-XCH-72a8c209-11
0.235

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CCC(=O)NC(CCOc1ccc(C)cc1)N1CCC(O)CC1

MAK-UNK-acefcb18-16
0.222

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O=C(NC1CCCCC1)N(c1cc2c(s1)CCCC2)C1CCC(O)CC1

WAR-XCH-bdd24732-29
0.212

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N#Cc1ccccc1CN(C1CCC(O)CC1)C1CCN(C(=O)CCl)CC1

WAR-XCH-72a8c209-6
0.212

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C=CC(=O)N1CCC(N(Cc2ccccc2C#N)C2CCC(O)CC2)CC1

WAR-XCH-72a8c209-10
0.210

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CCOC(=O)C1CCCN(CC(=O)Nc2cccnc2)C1

MAR-TRE-2fd8122f-30
0.206

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CN(C(=O)CCl)C1CCCCC1

SAD-SAT-d8079f6f-9
0.205

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C[C@@H](CC(=O)N1CCN(C)CC1)OCC1CCCCC1

JOH-IMS-cc7b4c67-3
0.202

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C#CC(=O)c1ccc(S(N)(=O)=O)c2cc(CN)n(CN3CCC(O)CC3)c12

HAR-NEW-e34cb1ae-2
0.202

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CCNc1ncc(C#N)cc1N(CC1CCCCC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-21
0.198

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N#Cc1cccc(N(CC2CCCCC2)C(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-20
0.198

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Cc1nnc2c(=O)n(CC(=O)NCC3CCCCC3)c3cccnc3n12

MAR-TRE-b77b7921-16
0.196

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C[C@H](OCC1CCCCC1)C(=O)N1CCN(C)CC1

JOH-IMS-cc7b4c67-7
0.196

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N#Cc1ccccc1CN(C1CCC(O)CC1)C1CC2CC1CN2C(=O)CCl

MAK-UNK-bae89c02-2
0.195

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CN1CCCC(N(C(=O)c2cnc[nH]2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)C1

ALP-POS-e980f4ea-45
0.194

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O=C(NCCc1c[nH]c2ccc(F)cc12)NCC1CCCCC1

FRA-LAB-04e32718-1
0.193

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O=C(Cc1cccnc1)N(C1CCC(O)CC1)C1(C#CC2CCCCC2)CCCCC1

WAR-XCH-b0339bbe-6
0.191

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CC(C(=O)N(C(=O)C(C)c1ccccc1)C1CCC(O)CC1)c1ccccc1

WAR-XCH-bdd24732-1
0.191

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O=C(CCl)N1CCC(C(=O)N(c2cc3c(s2)CCCC3)C2CCC(O)CC2)CC1

WAR-XCH-bdd24732-27
0.191

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Cc1oc(C2CCN(C(=O)CC3CCCCC3)CC2)nc1C(=O)N(C)C

MAT-POS-ea426761-43
0.190

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CN(C)c1cnc(Cl)c(NC(=O)CC2CCCCC2)c1

SID-ELM-8b394441-18
0.190

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CCc1nnc2c(=O)n(CC(=O)NCC3CCCCC3)c3cccnc3n12

MAR-TRE-b77b7921-22
0.190

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Cc1cc(CN(CNC(=O)C2CCCCC2)C(=O)N/C=C/CC(C)C)no1

ALI-DIA-59c2fdb0-7
0.189

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CC(C)(C)C1=C(O)C(CC#N)=C(N2CCC(O)CC2)C1OC(C)(F)C(N)=O

JON-UIO-f971c856-3
0.189

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O=C(CCl)N1CCC(N(c2cc3c(s2)CCCC3)C2CCC(O)CC2)CC1

WAR-XCH-bdd24732-32
0.189

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COc1ccc(N(c2ccc(OC)cc2)C2CCC(O)CC2)cc1

WAR-XCH-bdd24732-6
0.188

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N#CC1CCCN(C(=O)CCl)C1

MAK-UNK-6c8f5f75-2
0.188

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Nc1cnc(F)c(NC(=O)CC2CCCCC2)c1

SID-ELM-b654bfa2-21
0.188

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CCO/C=C/NC(=O)N(CNC(=O)C1CCCCC1)Cc1cc(C)on1

ALI-DIA-59c2fdb0-6
0.188

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Cc1ccc(S(=O)(=O)N(C(=O)C(C)C2CCCCC2)C2CCC(O)CC2)c(C)c1

WAR-XCH-bdd24732-46
0.187

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O=C(c1ccccc1)N(CC1CCCCC1)S(=O)(=O)c1ccccc1F

WAR-XCH-bdd24732-37
0.186

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O=C(NCC1CCCCC1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-93e7aadc-1
0.186

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O=C(Cn1c(=O)n(-c2ccc(F)cc2)c2ncccc21)NCC1CCCCC1

MAR-TRE-b77b7921-59
0.186

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Nc1cnc(Cl)c(NC(=O)CC2CCCCC2)c1

SID-ELM-8b394441-16
0.186

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O=C(NCC1CCCCC1)c1cccnc1

SAN-PRS-52b81272-1
0.185

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NS(=O)(=O)c1ccc(N2CCC(NCC3CCCCC3)CC2)cc1

WAR-XCH-b6889685-43
0.184

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O=C(CC1CCCCC1)Nc1cccnc1

AAR-POS-d2a4d1df-13
0.183

View
O=C(CC1CCCCC1)Nc1cccnc1

FRA-FAC-9ed5a63a-1
0.183

View
O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9
0.183

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O=C(NC1CCCCC1)N(CC1CCCCC1)S(=O)(=O)c1ccccc1F

WAR-XCH-bdd24732-36
0.183

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CN1CCN(c2ccc(CN3CCC(O)CC3)cc2C(=O)OC2COCC2O)CC1

MAK-UNK-acefcb18-26
0.183

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O=C(NC1CCCCC1)N(C1CCC(O)CC1)C1(C#Cc2ccccn2)CCCCC1

WAR-XCH-bdd24732-42
0.183

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COc1ccc(N(c2cc(C)cc(F)c2)C2CCC(O)CC2)cc1

WAR-XCH-bdd24732-5
0.182

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Nc1cncc(NC(=O)CC2CCCCC2)c1

SID-ELM-2583a2cd-16
0.181

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NS(=O)(=O)C(=O)NCCC(=O)NCN1CCC(O)CC1

MAK-UNK-5e88aa6a-9
0.181

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NS(=O)(=O)C(=O)NCCC(=O)NCN1CCC(O)CC1

MAK-UNK-1cb0e944-7
0.181

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O=S(=O)(c1ccccc1F)N(C1CCC(O)CC1)C1(C#CC2CCCCC2)CCCCC1

WAR-XCH-bdd24732-39
0.180

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CNc1cnc(Cl)c(NC(=O)CC2CCCCC2)c1

SID-ELM-8b394441-17
0.180

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CN1CCC(C(=O)NC2CCCCC2NC(=O)C2CCCCC2)CC1

GIA-UNK-d2defdc3-3
0.180

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Cc1ccncc1NC(=O)CC1CCCCC1

EDG-MED-0da5ad92-4
0.179

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NC(CCN1CCN(C(=O)CCl)CC1)N1CCC(O)CC1

MAK-UNK-e4a48a85-13
0.179

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Cc1ccncc1NC(=O)CC1CCCCC1

ALE-HEI-f28a35b5-6
0.179

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Cc1ccncc1NC(=O)CC1CCCCC1

TRY-UNI-714a760b-10
0.179

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CCC/C=C/NC(=O)N(CNC(=O)C1CCCCC1)Cc1cc(C)on1

ALI-DIA-59c2fdb0-8
0.179

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O=C(Cn1c(=O)n(-c2ccccc2)c2ncccc21)NCC1CCCCC1

MAR-TRE-f6f5f473-53
0.179

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CC1CC(CNC(=O)CN2CCCC(Cl)C2)NO1

ALE-WAB-91866d3a-2
0.178

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C[C@H](OCC1CCCCC1)c1cccc(CN2CCOCC2)c1

JOH-ILL-da934517-2
0.178

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COc1ccc(N(C(=O)C(C)c2ccccc2)C2CCC(O)CC2)cc1

WAR-XCH-bdd24732-2
0.176

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O=S(=O)(c1ccccc1F)N(C1CCC(O)CC1)C1(C#Cc2cccnc2)CCCCC1

WAR-XCH-bdd24732-8
0.176

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CC1CC(CNC(=O)CN2CCCC(F)C2)NO1

ALE-WAB-91866d3a-1
0.176

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CC1CC(CNC(=O)CN2CCCC(Br)C2)NO1

ALE-WAB-91866d3a-3
0.176

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NC(=O)C1CCCN(C(=O)CCl)C1

SAD-SAT-65574d3f-6
0.176

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Cc1ccc(OCCC(NC(=O)c2ccc(C=O)cc2)N2CCC(O)CC2)cc1

MAK-UNK-acefcb18-18
0.175

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

MAK-UNK-f2409524-28
0.175

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Cc1c(N)cncc1NC(=O)CC1CCCCC1

TRY-UNI-714a760b-1
0.175

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CC(C)C[C@H](NC(=O)OCCC1CCCCC1)C(=O)N[C@@H](CC1CCNC1=O)C(O)S(=O)(=O)O

NIC-UNK-21c5e845-4
0.175

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O=C(CC1CCCCC1)Nc1c(F)ncc2nccn12

SID-ELM-b654bfa2-13
0.175

View
O=C(CC1CCCCC1)Nc1cncc2[nH]cnc12

SID-ELM-2583a2cd-18
0.175

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CCNc1ncc(C#N)cc1N(CCC1CCCCC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-19
0.174

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CN(C)c1cncc(NC(=O)CC2CCCCC2)c1

SID-ELM-2583a2cd-15
0.173

View
O=C(CCl)N1CCN(C(c2ccccc2)C2CCCCC2)CC1

GIA-UNK-20b63697-6
0.173

View
Cc1ccc(NC(=O)C2CCN(C(=O)CCl)CC2)nc1

MAK-UNK-c97f7c8f-1
0.173

View
C=CC(=O)NCC1CN2CCCCC2CO1

DAV-IMP-59dd6621-20
0.173

View
CN1CCCC(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)C1

ALP-POS-ced8ea4d-45
0.173

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O=C(CN1CCCC[C@@H]1CN1CCC(O)CC1)Nc1cccnc1

BEN-DND-362d364a-11
0.173

View
O=C(CC1CCCCC1)Nc1c(F)ncc2ncncc12

SID-ELM-b654bfa2-16
0.171

View
O=C(CC1CCCCC1)Nc1c(F)ncn2nccc12

SID-ELM-b654bfa2-12
0.171

View
O=C(Nc1cccnc1)Nc1cccc(CN2CCCC(O)C2)c1

WIL-UNI-5578df48-30
0.171

View
CCn1c(C(=O)COc2ccc(C)cc2)cnc1CN1CCC(O)CC1

MAK-UNK-acefcb18-23
0.171

View
O=C(Nc1cncc2ccccc12)N(CC1CCCCC1)c1cccc(Cl)c1

MIC-UNK-bcd487e9-2
0.171

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Cc1cc(CN(CC2C(O)CCCN2Cc2ccccc2)C(=O)CCl)no1

MAK-UNK-987948f6-1
0.171

View
C#CCN(C)C(=O)C(CCc1ccccc1)NC(=O)C1CC(O)CN1C(=O)OCc1ccccc1

VAL-ASS-db6a4353-1
0.171

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CCNc1ncc(C#N)cc1N(CCN1CCCCC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-31
0.171

View
CC1CCCCN1C(=O)CCl

MAK-UNK-f983951f-27
0.171

View
CC(C)(NC(=O)c1cncnc1)C(=O)NCC1CCCCC1

MAR-TRE-92684b97-83
0.170

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COc1ccc2c(=O)cc(CC3CCCCC3)oc2c1

LYN-UNI-7bb260d6-6
0.170

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CCCCOC(=O)N1CCCC(c2nn(C)c(=O)n2CC)C1

MAT-POS-ea426761-32
0.170

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C=CC(=O)NC(C(=O)NCC1CCCCC1)c1cccnc1

NIM-UNI-bb9030bf-10
0.170

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Cn1ccc2cccc(N(C(=O)Nc3cccnc3)C3CCC(O)CC3)c21

DUN-NEW-f8ce3686-17
0.170

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O=C(Cc1cccnc1)N(c1cc2c(s1)CCCC2)C1CCC(O)CC1

WAR-XCH-bdd24732-28
0.170

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CN(C1CCCCC1)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-55
0.168

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NS(=O)(=O)C1OC(CSCN2CCC(O)CC2)C(O)C1O

MAK-UNK-1cb0e944-11
0.168

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O=C(c1ccccc1)N(C1CCC(O)CC1)S(=O)(=O)c1ccccc1F

WAR-XCH-bdd24732-40
0.168

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CN(C)c1cnc(F)c(NC(=O)CC2CCCCC2)c1

SID-ELM-b654bfa2-9
0.168

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Cc1ccc(OCC(=O)c2cc(CN3CCC(O)CC3)oc2C(F)(F)F)cc1

MAK-UNK-acefcb18-24
0.168

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Discussion:

Contributor: Warren Thompson, XChem - Diamond Light Source - Fri, 03 Apr 2020 06:39:24 +0000