Molecule Details

MAK-UNK-5d2caa6f-16 View Submission
O=C(Nc1ccc(Cl)cc1)C1CC2CC1CN2C(=O)CCl
Molecular Properties
SMILES:
O=C(Nc1ccc(Cl)cc1)C1CC2CC1CN2C(=O)CCl
MW: 326.06
Fraction sp3: 0.47
HBA: 2
HBD: 1
Rotatable Bonds: 3
TPSA: 49.41
cLogP: 2.75
Covalent Warhead: ✔️
Covalent Fragment: ✔️

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

MED-COV-4280ac29-15

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O=C(Nc1ccccc1)C1CC2CC1CN2C(=O)CCl

MAK-UNK-5d2caa6f-20
0.750

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CC(=O)c1ccc(NC(=O)C2CC3CC2CN3C(=O)CCl)cc1

MAK-UNK-3e0761f8-1
0.742

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O=C(Nc1ccc(N2CCNC2=O)cc1)C1CC2CC1CN2C(=O)CCl

MAK-UNK-5d2caa6f-17
0.653

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O=C(Nc1cccnc1)C1CC2CC1CN2C(=O)CCl

MAK-UNK-5d2caa6f-1
0.642

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CC(=O)c1cccc(NC(=O)C2CC3CC2CN3C(=O)CCl)c1

MAK-UNK-90d0606b-8
0.629

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COc1ccc(NC(=O)C2CC3CC2CN3C(=O)CCl)cn1

MAK-UNK-90d0606b-10
0.597

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COc1cc(NC(=O)C2CC3CC2CN3C(=O)CCl)cc(OC)c1OC

MAK-UNK-90d0606b-2
0.586

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O=C(Nc1ccccc1O)C1CC2CC1CN2C(=O)CCl

MAK-UNK-3f402c2b-19
0.574

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O=C(Nc1cccc(-c2cc[nH]n2)c1)C1CC2CC1CN2C(=O)CCl

MAK-UNK-5d2caa6f-19
0.557

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O=C(Nc1ccccc1Br)C1CC2CC1CN2C(=O)CCl

MAK-UNK-5d2caa6f-21
0.549

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O=C(Nc1ccc2c(c1)[nH]c1ccccc12)C1CC2CC1CN2C(=O)CCl

MAK-UNK-5d2caa6f-14
0.524

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Cc1ccnc(NC(=O)C2CC3CC2CN3C(=O)CCl)c1

MAK-UNK-3e0761f8-5
0.520

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Cc1cccnc1NC(=O)C1CC2CC1CN2C(=O)CCl

MAK-UNK-90d0606b-9
0.520

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O=C(Nc1ccn(-c2ccccc2)n1)C1CC2CC1CN2C(=O)CCl

MAK-UNK-5d2caa6f-22
0.500

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O=C(Nc1cc(Cl)nc2ccccc12)C1CC2CC1CN2C(=O)CCl

MAK-UNK-5d2caa6f-13
0.500

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O=C(Nc1cccc(C2=NN=C3CCCCC32)c1)C1CC2CC1CN2C(=O)CCl

MAK-UNK-5d2caa6f-18
0.484

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O=C(Nc1c[nH]c2ccc(Br)cc12)C1CC2CC1CN2C(=O)CCl

MAK-UNK-5d2caa6f-15
0.481

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Cc1n[nH]c(-c2ccc(C)c(NC(=O)C3CC4CC3CN4C(=O)CCl)c2)n1

MAK-UNK-3e0761f8-3
0.476

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O=C(Nc1ccc(Cl)cc1)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-20
0.471

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CN(C(=O)C1CC2CC1CN2C(=O)CCl)c1ccccc1

MAK-UNK-3e0761f8-8
0.438

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CC(C)N(C)C(=O)C1CC2CC1CN2C(=O)CCl

MAK-UNK-3f402c2b-28
0.420

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O=C(Nc1ccccc1OC1CCN(Cc2ccccc2)CC1)C1CC2CC1CN2C(=O)CCl

MAK-UNK-ec98eaf6-5
0.415

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O=C(C1CC2CC1CN2C(=O)CCl)N1CCCCC1

MAK-UNK-3f402c2b-20
0.414

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O=C(Nc1ccccc1)C1CC2CC1CN2C(=O)C(Cl)Cc1cccnc1

MAK-UNK-10799360-24
0.409

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O=C(Nc1ccccc1)C1CC2CC1CN2C(=O)C(Cl)c1cccnc1

MAK-UNK-10799360-25
0.407

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Cc1cccc(NC2CC3CC2CN3C(=O)CCl)c1

MAK-UNK-ec98eaf6-32
0.380

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O=C(NC1CC2CC1CN2C(=O)CCl)c1ccccc1

MAK-UNK-3f402c2b-18
0.368

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O=C(CCl)N1CC2CC1CN2S(=O)(=O)c1ccc(Cl)cc1

MAK-UNK-3f402c2b-15
0.360

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Cc1cc(C)nc(NC2CC3CC2CN3C(=O)CCl)n1

MAK-UNK-ec98eaf6-43
0.359

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Cc1cc(Cl)cc(CC2CC3CC2CN3C(=O)CCl)c1

MAK-UNK-ec98eaf6-38
0.354

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NS(=O)(=O)c1ccc2ccc(NC3CC4CC3CN4C(=O)CCl)cc2c1

MAK-UNK-ec98eaf6-36
0.352

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Cc1ccc(S(=O)(=O)NC2CC3CC2CN3C(=O)CCl)cc1

MAK-UNK-df1a028e-5
0.350

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1

AAR-POS-d2a4d1df-44
0.333

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1

DRR-IMP-dff87f5e-3
0.333

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CC(=O)c1ccc(NC(=O)C2CCN(C(=O)CCl)CC2)cc1

LON-WEI-120e5cf5-10
0.325

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O=C(Nc1ccccc1)C1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-86
0.320

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O=C(Nc1ccccc1)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-15
0.320

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

MAK-UNK-3f402c2b-7
0.320

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CNC(=O)C(CCN1CC2CC1CN2C(=O)CCl)Nc1ccccc1

MAK-UNK-90d0606b-1
0.318

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CS(=O)(=O)N(CCc1ccccc1)CC1CC2CC1CN2C(=O)CCl

MAK-UNK-ec98eaf6-48
0.315

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O=C(CCl)N1CC2CC1CN2[C@H](c1ccc(Cl)cc1)c1cccc(Cl)c1

MAK-UNK-ec98eaf6-6
0.310

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NS(=O)(=O)c1ccc2ccc(CC3CC4CC3CN4C(=O)CCl)cc2c1

MAK-UNK-ec98eaf6-35
0.308

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O=C(Nc1ccc(N2CCNC2=O)cc1)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-4
0.306

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Cc1ccnc2[nH]c(CC3CC4CC3CN4C(=O)CCl)nc12

MAK-UNK-3e0761f8-6
0.304

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O=C(CCl)N1CC2CC1CN2Cc1ccc(Cl)s1

MAK-UNK-3f402c2b-16
0.304

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COCCc1ccc(Cl)cc1CN1CC2CC1CN2C(=O)CCl

MAK-UNK-ec98eaf6-17
0.303

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Cc1ccc(C(=O)N2CC3CC2CN3C(=O)CCl)cc1

MAK-UNK-3f402c2b-4
0.303

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O=C(CCl)N1CC2CC1CN2Cc1cc(O)cc(Cl)c1

MAK-UNK-df1a028e-6
0.300

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O=C(CCl)N1CC2CC1CN2Cc1cccc(Cl)c1

DAN-LON-a5fc619e-8
0.300

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O=C(CCl)N1CC2CC1CN2Cc1cc(Cl)ccc1CNS(=O)(=O)N1CCOCC1

MAK-UNK-10799360-10
0.300

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O=C(CCl)N1CC2CC1CN2C(=O)c1cccs1

MAK-UNK-3f402c2b-25
0.299

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O=C(CCl)N1CC2CC1CN2Cc1cc(Cl)cc(Cl)c1

MAK-UNK-df1a028e-8
0.299

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NC(N)N/C=C/NC1CC(C(=O)Nc2ccc(O)cc2)CCN1C(=O)CCl

DAV-UNK-4a4263a1-1
0.298

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CCCc1n[nH]c(C2CN(C(=O)C3CC4CC3CN4C(=O)CCl)CCO2)n1

MAK-UNK-3e0761f8-7
0.297

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O=C(Nc1cccnc1)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-11
0.296

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O=C(CCl)N1CC2CC1CC2c1nc(-c2cccnc2)nc2ccccc12

MAK-UNK-5d2caa6f-11
0.296

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

MAK-UNK-7c9d1431-29
0.296

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O=C(CCl)N1CCN(C(=O)c2ccc(Cl)cc2)CC1

DRR-IMP-db50bf6e-3
0.296

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O=C(CCl)N1CCCC(n2cc(-c3ccc(Cl)cc3)nn2)C1

STE-KUL-2e0d2e88-5
0.295

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)C[C@@H]1Oc1ccc(F)cc1

SAL-INS-1ea6d4ee-1
0.293

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Cc1cccc(N(c2cccc(N)c2)C2CC3CC2CN3C(=O)CCl)c1

MAK-UNK-10799360-34
0.293

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CCNc1ncc(C#N)cc1CC1CC2CC1CN2C(=O)CCl

MAK-UNK-ec98eaf6-37
0.293

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N#CCSCC(=O)Nc1ccc(Cl)cc1

MAR-TRE-a3327163-48
0.292

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O=C(CCl)N1CC2CC1CN2Cc1ccsc1

MAK-UNK-3f402c2b-22
0.291

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O=C(C[S+]([O-])CC(=O)Nc1cccnc1)Nc1ccc(Cl)cc1

MAR-TRE-7f7bb9f0-74
0.291

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CC(=O)Nc1ccc(C2CCN(C(=O)CCl)CO2)cc1

NIM-UNI-43fe0159-7
0.291

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COCc1cc(Cl)cc(CN2CC3CC2CN3C(=O)CCl)c1

MAK-UNK-ec98eaf6-14
0.291

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O=C(CCl)N1CC2CC1CN2C(c1cccc(Cl)c1)c1cccc(Cl)c1

MAK-UNK-10799360-36
0.289

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O=C(CCl)N1CC2CC1CN2C(F)(F)c1cccc(Cl)c1

MAK-UNK-ec98eaf6-13
0.289

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O=C(CCl)N1CC2CC1CN2C(c1ccccc1)C(CO)CO

MAK-UNK-5d2caa6f-3
0.289

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CC(=O)NCCc1c[nH]c2c(CC3CC4CC3CN4C(=O)CCl)cc(F)cc12

MAK-UNK-ec98eaf6-33
0.289

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CC(=O)N1CC2CC1CN2C(=O)CCl

MAK-UNK-3f402c2b-29
0.288

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O=C(CCl)N1CC2CC1CN2S(=O)(=O)c1cccc(F)c1

MAK-UNK-3f402c2b-2
0.286

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O=C(CCl)N1CC2CC1CN2C1(c2cccc(Cl)c2)CC1

MAK-UNK-ec98eaf6-4
0.286

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CC(C)N1CCN(C(=O)CCl)[C@H](CC(=O)Nc2cccnc2)C1

THO-SYG-f9b2970d-1
0.286

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O=C(CCl)N1CC2CC1CN2Cc1cc(Cl)cc2cnccc12

MAK-UNK-5d2caa6f-6
0.286

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CC(=O)c1cccc(NC(=O)C2CCN(C(=O)CCl)CC2)c1

LON-WEI-120e5cf5-19
0.286

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O=C(NCc1ccc(Cl)cc1CN1CC2CC1CN2C(=O)CCl)[C@@H]1CCCOC1

MAK-UNK-5d2caa6f-23
0.284

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NS(=O)(=O)c1ccc2c(c1)CN(CC1CC3CC1CN3C(=O)CCl)CC2

MAK-UNK-90d0606b-6
0.284

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O=C(CCl)N1CC2CC1CN2C1(c2cccc(Cl)c2)CCO1

MAK-UNK-ec98eaf6-3
0.284

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NCCC(c1cccc(Cl)c1)N1CC2CC1CN2C(=O)CCl

AHN-SAT-721e3e40-1
0.284

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O=C(CCl)N1CC2CC1CN2S(=O)(=O)c1c(F)cccc1F

MAK-UNK-3f402c2b-9
0.284

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O=C(CCl)N1CCN(C(=O)Nc2ccccc2)CC1

AHN-SAT-de2502ba-7
0.284

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O=C(CCl)N1N=C(c2ccc(Cl)cc2)CC1c1ccco1

NIM-UNI-13494739-12
0.282

View
O=C(CCl)N1CC2CC1CN2c1ccccc1[N+](=O)[O-]

MAK-UNK-3f402c2b-6
0.280

View
O=C(CCl)N1CC2CC1CN2S(=O)(=O)c1ccc(Cl)s1

MAK-UNK-3f402c2b-24
0.280

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COc1ccc(N2CC3CC2CN3C(=O)CCl)cc1

MAK-UNK-3f402c2b-27
0.278

View
O=C(CCl)N1CC2CC1CN2C(c1ccccc1)c1ccccc1

MAK-UNK-df1a028e-9
0.278

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1

MAK-UNK-7c9d1431-10
0.278

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1

ABB-MCD-f8003a30-1
0.278

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1

MAR-TRE-6a44bbf2-32
0.278

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Cc1cc2c(cc1S(N)(=O)=O)CN(CC1CC3CC1CN3C(=O)CCl)CC2

MAK-UNK-10799360-7
0.278

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

MAK-UNK-bae89c02-2
0.278

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CC(C)N1CCN(C(=O)CCl)C[C@@H]1CC(=O)Nc1cccnc1

THO-SYG-f9b2970d-2
0.278

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O=C(CCl)N1CC2CC1CN2Cc1cc(Cl)cc2ccccc12

DAR-DIA-3e9bbd81-1
0.278

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O=C(NCc1ccc(Cl)cc1CN1CC2CC1CN2C(=O)CCl)N1CCOCC1

MAK-UNK-10799360-12
0.277

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CC(=O)NCCc1c[nH]c2c(NC3CC4CC3CN4C(=O)CCl)cc(F)cc12

MAK-UNK-ec98eaf6-34
0.277

View
CS(=O)(=O)N1C2CC(C1c1ccccc1)N(C(=O)CCl)C2

MAK-UNK-df1a028e-7
0.277

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CC1Cc2ccc(S(N)(=O)=O)cc2CN1CC1CC2CC1CN2C(=O)CCl

MAK-UNK-10799360-11
0.276

View
O=C(CCl)N1CC2CC1CN2S(=O)(=O)c1ccccc1

PEI-IMP-e4a008a2-1
0.275

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Discussion:

Contributor: Maksym Voznyy - Thu, 04 Jun 2020 21:47:18 +0000