Molecule Details

JOH-UNI-27ac80fd-11 View Submission
C=CC(=O)N1CCN(CN2CCCOCC2)CC1C
Molecular Properties
SMILES:
C=CC(=O)N1CCN(CN2CCCOCC2)CC1C
MW: 267.373
Fraction sp3: 0.79
HBA: 4
HBD: 0
Rotatable Bonds: 3
TPSA: 36.02
cLogP: 0.384900000000001
Covalent Warhead: ✔️
Covalent Fragment: ✔️

non_ring_CH2O_acetal

Methylendiamines (1)

acyclic N-C-N

N#Cc1ccc(N2CCCOCC2)cn1

AAR-POS-d2a4d1df-19

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O=C(CCl)N1CCN(Cc2ccc(Br)s2)CC1

JOH-UNI-27ac80fd-23

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CC(=O)N1CCN(CN2CCCOCC2)CC1C

JOH-UNI-27ac80fd-6
0.746

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CC1CN(CN2CCCOCC2)CCN1C(=O)CF

JOH-UNI-27ac80fd-9
0.698

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C=CC(=O)N1CCN(CN2CCCOCC2)CC1

JOH-UNI-27ac80fd-3
0.556

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CC1CN(CN2CCCOCC2)CCN1C#N

JOH-UNI-27ac80fd-14
0.545

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C=CC(=O)N1CCN(CN2CCCOCC2)C(C)C1

JOH-UNI-27ac80fd-10
0.521

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CC(=O)N1CCN(CN2CCCOCC2)CC1

JOH-UNI-27ac80fd-1
0.469

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O=C(CF)N1CCN(CN2CCCOCC2)CC1

JOH-UNI-27ac80fd-2
0.441

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O=C(CCl)N1CCN(CN2CCCOCC2)CC1

JOH-UNI-27ac80fd-4
0.441

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CC1CN(C(=O)CCl)CCN1CN1CCCOCC1

JOH-UNI-27ac80fd-8
0.427

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CC(=O)N1CCN(CN2CCCOCC2)C(C)C1

JOH-UNI-27ac80fd-5
0.425

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CC1CN(C(=O)CF)CCN1CN1CCCOCC1

JOH-UNI-27ac80fd-7
0.421

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N#CN1CCN(CN2CCCOCC2)CC1

JOH-UNI-27ac80fd-12
0.409

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CC1CN(C#N)CCN1CN1CCCOCC1

JOH-UNI-27ac80fd-13
0.392

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Nc1c[nH]c(=O)n1CN1CCCOCC1

MAK-UNK-9955b1f3-15
0.333

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CCN(C)CCN1CCCOCC1

MAK-UNK-9955b1f3-3
0.319

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CCCNCN1CCCOCC1

MAK-UNK-9955b1f3-2
0.304

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CCN(CCN1CCCOCC1)CC1OCC(O)C1O

MAK-UNK-9955b1f3-4
0.279

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NC(=O)NCCC1=CNC2C(CCN3CCCOCC3)=CC(F)=CC12

ORN-MSD-f9d8c68a-1
0.262

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CC(=O)N1CCN(C(F)(F)N2CCCOCC2)CC1

JOH-UNI-27ac80fd-20
0.247

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CC(=O)N1CCN(C(=O)N2CCCOCC2)CC1

JOH-UNI-27ac80fd-19
0.247

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Nc1nc[nH]c(=O)c1CCN1CCCOCC1

MAK-UNK-9955b1f3-16
0.241

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NC(=O)NCCc1c[nH]c2c(CCN3CCCOCC3)cc(F)cc12

ORN-MSD-5b974918-1
0.238

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C=CC(=O)N1CC(CCN(C(=O)Nc2c(C)ncc(C)c2CCN2CCOCC2)c2cc(C)ccn2)C1

AGN-NEW-5f02c22c-1
0.237

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C=CC(=O)N1CCC1

SAD-SAT-6b5a89f0-9
0.237

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N#CN1CCN(C(=O)N2CCCOCC2)CC1

JOH-UNI-27ac80fd-17
0.234

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CC1CN(Cc2cccc(Cl)c2)CCN1C(=O)CCl

MED-COV-4280ac29-13
0.233

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CC1CN(Cc2ccc(Br)s2)CCN1C(=O)CCl

JOH-UNI-27ac80fd-29
0.233

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C=CC(=O)N1CCCN(Cc2ccccc2)CC1

ANT-OPE-c0c3e7cc-1
0.232

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C=CC(=O)N1CCN(Cc2cc(Cl)ccc2CNS(=O)(=O)N2CCOCC2)CC1

STU-CHA-128b80be-2
0.230

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C=CC(=O)N1CCN(Cc2ccc(C3CC3)cc2)[C@H](C)C1

ANT-OPE-3756b28b-1
0.230

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

SAD-SAT-f0a2747f-10
0.229

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C[C@H]1CO[C@H](CO)CN1Cc1cccc(CN2CCOCC2)c1

JOH-ILL-da934517-1
0.226

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CSc1ncc(CN2CCCC(CCC(=O)N3CCOCC3)C2)cn1

MAR-TRE-dab8f6ea-26
0.224

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O=C(NC1CC(=O)N(CCN2CCOCC2)C1)c1cncnc1

MAR-TRE-c317dd82-69
0.223

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CN(C)c1ncc(CN2CCC(CCC(=O)N3CCOCC3)CC2)cn1

MAR-TRE-dab8f6ea-37
0.223

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CCNc1ncc(C#N)cc1N(CCN1CCCOCC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-11
0.222

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C=CC(=O)N1CCN(Cc2cccnc2)CC1

SAD-SAT-b55127ae-4
0.222

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O=C(CC(=O)N1CCOCC1)NC1CCCCC1

GIA-UNK-3f36037a-1
0.221

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C=CC(=O)N1CCCNC(=O)[C@@H]1CC(C)C

DAV-IMP-59dd6621-8
0.220

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C=CC(=O)NCc1ccnc(N2CCOC(C)C2)c1

AHN-SAT-02ef6d10-8
0.219

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

MAR-LAB-ff9967db-17
0.217

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O=C(Nc1cccnc1)N(CCN1CCCOCC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-9
0.213

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C=CC(=O)N1CCC(Cc2cccc(C)c2)CC1C(=O)OC

MAK-UNK-10dfa458-12
0.213

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C=CC(=O)N1CCN(Cc2cccs2)CC1

MAK-UNK-10dfa458-2
0.212

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C=CC(=O)N1Cc2c(OCCN3CCOCC3)cccc2[C@H](c2cccc(Cl)c2)C1

SEA-TRI-078a8df3-1
0.212

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C=CC(=O)N1CCN(S(C)(=O)=O)CC1c1ccccc1

NAU-LAT-f723e322-4
0.212

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C#CCN1CCN(C(=O)C=C)CC1

TOB-UNK-c2aba166-2
0.211

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O=C(CCN1CCOCC1)Nc1cc(NC(=O)c2cncnc2)ccc1F

MAR-TRE-c317dd82-23
0.210

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O=C(CCl)N1CCCO1

MAK-UNK-4b073b5c-19
0.209

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CC1COC(CO)CN1CNC(=O)Cc1cncnc1

MAK-UNK-748f8b7a-13
0.209

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C=CC(=O)N1CCN(Cc2ccccc2)CC1

SAD-SAT-1f400d17-1
0.208

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C=CC(=O)N1CCN(Cc2ccc(CC)s2)CC1

SAD-SAT-b55127ae-10
0.207

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O=C(O)CCC(CN1CCOCC1)NC(=O)c1cncnc1

MAR-TRE-e82e6c98-52
0.207

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CCCC1COCCN1C(=O)CN1CCN(c2ncccn2)CC1

MAR-TRE-dab8f6ea-44
0.206

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O=C(CCCN1C(=O)CSc2ncccc21)NCCCN1CCOCC1

MAR-TRE-9c797165-64
0.206

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N#Cc1cccc(N(CCN2CCCOCC2)C(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-10
0.205

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O=C(Cc1cncnc1)CN1CCOCC1

MAK-UNK-748f8b7a-11
0.205

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C=CC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1

SAD-SAT-1f400d17-6
0.205

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O=C(CCl)N1CC2CC1CN2C(=O)c1ccco1

MAK-UNK-3f402c2b-7
0.205

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CO[C@@H]1COC[C@H]1NC(=O)N1CCC[C@@H]1CN

RAF-POL-f691468c-2
0.205

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

WAR-XCH-72a8c209-9
0.204

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

MAK-UNK-6ca90168-16
0.203

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C=CC(=O)N1CCN(Cc2ccc(F)cc2)CC1

ANT-OPE-d972fbad-1
0.203

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N#CN1CCN(C(F)(F)N2CCCOCC2)CC1

JOH-UNI-27ac80fd-16
0.203

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N#CC(C(=O)CN1CCOCC1)c1ccccc1

MAR-TRE-0fda4e82-37
0.202

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CCC(C(=O)NC1C2CCCCN(C(=O)C3CCOC3C)C21)C(C)C

UNK-CYC-68f84b31-16
0.202

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Cc1nc(C2CCCN(CC(=O)N3CCOCC3)C2)cc(N2CCCC2)n1

MAR-TRE-dab8f6ea-33
0.202

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C=CC(=O)N1CCN(C(C)CCc2ccccc2)CC1

MAK-UNK-10dfa458-9
0.200

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C=CC(=O)N1CCN(Cc2ccsc2)CC1

MAK-UNK-10dfa458-1
0.200

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C=CC(=O)NCCC(=O)N1CCOC(c2ccc(Cl)s2)C1

SAD-SAT-2ceae68f-10
0.200

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CSc1ncc(CN2CCC(CCC(=O)N3CCOCC3)CC2)cn1

MAR-TRE-dab8f6ea-41
0.200

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C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCN1CCOCC1)c1cccnc1

LON-WEI-adc59df6-25
0.198

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C=CC(=O)NCC(=O)N(CCN1CCOCC1)Cc1ccccc1Cl

MED-COV-4280ac29-22
0.198

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O=C(/C=C\C1C=CC(N2CCCOCC2)CN1)c1ccncc1

AUS-WAB-916db9c0-2
0.198

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C=CC(=O)N1CCN(Cc2cccc(OC3CCCC(OC)C3)c2)CC1

MAK-UNK-10dfa458-14
0.198

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Cc1ccc(OCC(=O)N2CCN(CN3C[C@@H](CO)OC[C@@H]3C)CC2)cc1

JOH-IMS-cc7b4c67-4
0.198

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Cc1ccc(C(=O)NCCN2CCOCC2)cc1C

MAR-LAB-ca4662a6-5
0.198

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C=CC(=O)N1CC(Cc2ccsc2)C1

AHN-SAT-02ef6d10-9
0.198

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

AHN-SAT-02ef6d10-7
0.197

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COC(=O)c1sc(NC(=O)c2cncnc2)c(C(=O)OC)c1CN1CCOCC1

MAR-TRE-c317dd82-27
0.196

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C=CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1

SAD-SAT-2ceae68f-8
0.195

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C=CC(=O)N1CCN(Cc2cncs2)CC1

AHN-SAT-02ef6d10-6
0.195

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CC1CCCCN1C(=O)CCl

MAK-UNK-f983951f-27
0.194

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O=C(CCN1CCOCC1)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-a9136c7b-11
0.194

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Cc1ncc2c(n1)C1(CCCN(CC(=O)N3CCOCC3)C1)CC2

MAR-TRE-dab8f6ea-20
0.194

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O=C(CCl)N1CCOCC1

MAK-UNK-f983951f-21
0.194

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Cc1nc2ncnn2c2ccn(CCN3CCOCC3)c(=O)c12

MAR-TRE-f5c2d31c-68
0.194

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C=CC(=O)N1CCN(Cc2cc(Cl)cc3ccccc23)CC1

MAT-POS-4e253971-2
0.194

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C=CC(=O)N1CCN(Cc2cccc3ccccc23)CC1

JOO-IND-6372a4f3-4
0.193

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O=C(CCl)N1CCN(c2c(F)cc(N3CCOCC3)cc2F)CC1

NIM-UNI-310206f0-7
0.193

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O=C(CCl)c1ccc(N2CCCOCC2)cn1

JOH-UNI-abdb2f0c-3
0.193

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C=CC(=O)N1CCN(Cc2cnc(-c3ccccc3)nc2)CC1

MAK-UNK-10dfa458-8
0.193

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C=CC(=O)N1CCc2cc3c(cc2C1)OCO3

JOH-UNI-e19b918c-13
0.193

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Cc1cccc(C(N2CCCOCC2)N2CCN(C(=O)CCl)CC2)c1

MIH-UNI-e573136b-6
0.192

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N#CC1CN(C(=O)c2ccco2)CCN1C(=O)CCl

MAK-UNK-987948f6-9
0.191

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C=CC(=O)N1CCN(Cc2cc(O)cc(Cl)c2)CC1

SAD-SAT-581007d4-8
0.190

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C=CC(=O)N1CCN(Cc2cccc(Cl)c2)CC1

MAK-UNK-6ca90168-13
0.190

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C=CC(=O)N1CCN(Cc2cccc(F)c2)CC1

AHN-SAT-02ef6d10-10
0.190

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CN(C)c1ncc2c(n1)C1(CCCN(CC(=O)N3CCOCC3)C1)CC2

MAR-TRE-dab8f6ea-16
0.190

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CC1CN(C(=O)Cn2cccn2)CCO1

AAR-POS-0daf6b7e-38
0.190

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Discussion:

Contributor: John SPENCER, University of Sussex - Thu, 02 Apr 2020 16:14:14 +0000