Molecule Details

MAK-UNK-90d0606b-8 View Submission
CC(=O)c1cccc(NC(=O)C2CC3CC2CN3C(=O)CCl)c1
Molecular Properties
SMILES:
CC(=O)c1cccc(NC(=O)C2CC3CC2CN3C(=O)CCl)c1
MW: 334.11
Fraction sp3: 0.47
HBA: 3
HBD: 1
Rotatable Bonds: 4
TPSA: 66.48
cLogP: 2.3
Covalent Warhead: ✔️
Covalent Fragment: ✔️

Ketone

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

MED-COV-4280ac29-15

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

MAK-UNK-3e0761f8-1
0.706

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

MAK-UNK-5d2caa6f-20
0.662

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

MAK-UNK-5d2caa6f-16
0.629

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

MAK-UNK-5d2caa6f-19
0.598

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

MAK-UNK-5d2caa6f-1
0.595

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

MAK-UNK-90d0606b-2
0.566

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

MAK-UNK-90d0606b-10
0.537

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

MAK-UNK-3f402c2b-19
0.533

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

MAK-UNK-5d2caa6f-14
0.529

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

LON-WEI-120e5cf5-19
0.526

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

MAK-UNK-3e0761f8-5
0.525

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Cc1cccnc1NC(=O)C1CC2CC1CN2C(=O)CCl

MAK-UNK-90d0606b-9
0.525

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

MAK-UNK-5d2caa6f-18
0.521

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

MAK-UNK-5d2caa6f-21
0.513

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

MAK-UNK-5d2caa6f-17
0.512

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

MAK-UNK-5d2caa6f-13
0.471

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

MAK-UNK-5d2caa6f-15
0.455

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

MAK-UNK-5d2caa6f-22
0.455

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

MAK-UNK-3e0761f8-3
0.451

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

MAK-UNK-3e0761f8-8
0.430

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

MAK-UNK-ec98eaf6-5
0.410

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Cc1cccc(NC2CC3CC2CN3C(=O)CCl)c1

MAK-UNK-ec98eaf6-32
0.410

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

MAK-UNK-3f402c2b-28
0.395

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

MAK-UNK-10799360-24
0.389

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

MAK-UNK-3f402c2b-18
0.383

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

MAK-UNK-10799360-25
0.372

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

MAK-UNK-3f402c2b-20
0.372

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

MAK-UNK-ec98eaf6-43
0.357

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CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

TAT-ENA-80bfd3e5-43
0.349

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CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

MAK-UNK-7c9d1431-11
0.349

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CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

MAR-TRE-6a44bbf2-65
0.349

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

LON-WEI-120e5cf5-10
0.341

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CCOC(=O)c1cccc(NC(=O)[C@@H]2CN(C(=O)CCl)CCN2S(=O)(=O)c2ccsc2)c1

DAN-MCD-0742953f-1
0.340

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

MAK-UNK-df1a028e-5
0.333

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

MAK-UNK-90d0606b-1
0.333

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

MAK-UNK-10799360-34
0.323

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

MAK-UNK-ec98eaf6-36
0.323

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CC(=O)c1cccc(NC(=O)Nc2cn(C)c(=O)c3ccccc23)c1

LON-WEI-5e7d1b3e-6
0.322

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CC(=O)c1cccc(NC(=O)Nc2cn(C)c(=O)c3ccccc23)c1

LON-WEI-4d77710c-6
0.322

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

MAK-UNK-ec98eaf6-38
0.322

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Cc1ccc(S(=O)(=O)N2CC3CC2CN3C(=O)CCl)c(C)c1

MAK-UNK-3f402c2b-12
0.318

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

MAK-UNK-ec98eaf6-48
0.316

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Cc1cccc(CN2CC3CC2CN3C(=O)CCl)c1

MAK-UNK-3f402c2b-3
0.314

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CC(=O)N1CC2CC1CN2C(=O)CCl

MAK-UNK-3f402c2b-29
0.310

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

MAK-UNK-ec98eaf6-37
0.309

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

MAK-UNK-ec98eaf6-13
0.307

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

MAK-UNK-3f402c2b-7
0.305

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

MAK-UNK-3f402c2b-4
0.305

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

MAR-TRE-6a44bbf2-86
0.305

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

LON-WEI-120e5cf5-15
0.305

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

MAK-UNK-3f402c2b-2
0.303

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O=C(O)c1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)O)c1

WEI-UNI-64684f14-1
0.302

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O=C(CCl)N1CC2CC1CN2Cc1cccc(Cl)c1

DAN-LON-a5fc619e-8
0.302

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

MAK-UNK-ec98eaf6-3
0.301

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O=C(Nc1cccc(CN2CC3CC2CN3C(=O)CCl)c1)c1cnc(Cc2ccccc2)s1

MAK-UNK-10799360-32
0.300

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Cc1cccc(C(CNS(C)(=O)=O)N2CC3CC2CN3C(=O)CCl)c1

MAK-UNK-3e0761f8-4
0.299

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O=C(Nc1cccc(-c2cc[nH]n2)c1)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-2
0.299

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Cc1ccc(C(c2cccc(C)c2)N2CC3CC2CN3C(=O)CCl)cc1

MAK-UNK-ec98eaf6-9
0.298

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COc1ccc(N2CC3CC2CN3C(=O)CCl)cc1

MAK-UNK-3f402c2b-27
0.298

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

MAK-UNK-ec98eaf6-35
0.296

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CCNc1cccc(C#N)c1CN1CC2CC1CN2C(=O)CCl

MAK-UNK-ec98eaf6-10
0.296

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CCNc1ccc(C#N)cc1CN1CC2CC1CN2C(=O)CCl

MAK-UNK-ec98eaf6-21
0.296

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

MAK-UNK-10799360-7
0.294

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

MAK-UNK-3e0761f8-6
0.293

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CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

MAK-UNK-7c9d1431-13
0.293

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CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

MAR-TRE-6a44bbf2-78
0.293

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O=C(CCl)N1CC2CC1CN2S(=O)(=O)c1ccccc1F

MAK-UNK-3f402c2b-11
0.292

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

MAK-UNK-10799360-36
0.292

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COCCc1ccc(Cl)cc1CN1CC2CC1CN2C(=O)CCl

MAK-UNK-ec98eaf6-17
0.292

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

MAK-UNK-ec98eaf6-33
0.291

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

MAK-UNK-ec98eaf6-4
0.289

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CC(CCc1ccccc1)N1CC2CC1CN2C(=O)CCl

MAK-UNK-df1a028e-4
0.289

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O=C(NC1C2CC(C1NCc1ccccc1)N(C(=O)CCl)C2)c1ccccc1

MAK-UNK-10799360-2
0.289

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Cc1cccc([C@H](c2cccc(Cl)c2)N2CC3CC2CN3C(=O)CCl)c1

MAK-UNK-ec98eaf6-1
0.289

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

AHN-SAT-de2502ba-7
0.287

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

MAK-UNK-3f402c2b-9
0.287

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

MAK-UNK-3e0761f8-7
0.287

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

MAK-UNK-3f402c2b-25
0.286

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

MAK-UNK-5d2caa6f-11
0.286

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Cc1ccc(C)c(S(=O)(=O)N2CC3CC2CN3C(=O)CCl)c1

MAK-UNK-3f402c2b-17
0.286

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

LON-WEI-120e5cf5-20
0.286

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

MAK-UNK-ec98eaf6-6
0.284

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O=C(NCCN1CC2CC1CN2C(=O)CCl)c1cccnc1

MAK-UNK-ec98eaf6-20
0.284

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

MAK-UNK-3f402c2b-6
0.284

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

LON-WEI-120e5cf5-11
0.284

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O=C(CCl)Nc1cccc(C(=O)N2CCSCC2)c1

AAR-POS-d2a4d1df-38
0.284

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O=C(CCl)N1CC2CC1CN2C(c1ccccc1)c1ccccc1

MAK-UNK-df1a028e-9
0.282

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

MAK-UNK-bae89c02-2
0.282

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O=C(O)c1cccc(NC(=O)[C@@H]2[C@H]3C[C@H]4OC(=O)[C@@H]2[C@H]4C3)c1

WEI-UNI-64684f14-4
0.281

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

MAK-UNK-df1a028e-7
0.281

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

MAK-UNK-ec98eaf6-34
0.280

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N#Cc1ccccc1S(=O)(=O)N1CC2CC1CN2C(=O)CCl

MAK-UNK-3f402c2b-13
0.280

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

MAK-UNK-ec98eaf6-14
0.280

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

NIM-UNI-43fe0159-7
0.279

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O=C(CCl)N1CC2CC1CN2Cc1ccsc1

MAK-UNK-3f402c2b-22
0.279

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

PEI-IMP-e4a008a2-1
0.279

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

MAK-UNK-3f402c2b-15
0.279

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

MAK-UNK-10799360-11
0.279

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O=C(NCc1cccc(CN2CC3CC2CN3C(=O)CCl)c1)N1CCOCC1

MAK-UNK-10799360-19
0.279

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

MAK-UNK-5d2caa6f-3
0.278

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Discussion:

Contributor: Maksym Voznyy - Tue, 02 Jun 2020 01:06:36 +0000