Molecule Details

AAR-POS-d2a4d1df-38 View Submission
O=C(CCl)Nc1cccc(C(=O)N2CCSCC2)c1
Molecular Properties
SMILES:
O=C(CCl)Nc1cccc(C(=O)N2CCSCC2)c1
MW: 298.795
Fraction sp3: 0.38
HBA: 3
HBD: 1
Rotatable Bonds: 3
TPSA: 49.41
cLogP: 2.0529
Covalent Warhead: ✔️
Covalent Fragment: ✗
Source
Enamine BB: EN300-61073
Enamine SCR: Z959250156
Enamine REAL: Z959250156
Enamine Extended REAL: m_270062____7609902____8147258
Mcule: MCULE-8987905588
MolPort: MolPort-016-635-036
Order Status
Shipped: 2021-04-16

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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O=C(c1ccc(COc2ncc(-c3cccc(Br)c3)c(=O)n2-c2cccnc2)cc1)N1CCOCC1

NIM-UNI-534877e5-3

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O=C(c1ccc(Cn2cc(-c3cccc(Br)c3)c(=O)n(-c3cccnc3)c2=O)cc1)N1CCOCC1

NIM-UNI-534877e5-2

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C=C1NC=C(c2cccc(Br)c2)C(=O)N1c1cccnc1

NIM-UNI-534877e5-1

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O=C(c1ccc(COc2nc(=O)c3c([nH]c(=O)n3-c3cccnc3)n2Cc2cccc(Cl)c2)cc1)N1CCOCC1

NIM-UNI-7f77122c-3

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O=C(c1ccc(COc2nc(=O)c3c([nH]c(=O)n3-c3cccnc3)n2Cc2ccccc2)cc1)N1CCOCC1

NIM-UNI-7f77122c-2

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O=c1[nH]c(=O)n(Cc2ccccc2)c2[nH]c(=O)n(-c3cccnc3)c12

NIM-UNI-7f77122c-1

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CN1c2cc(S(=O)(=O)C3=CCC=C3)ccc2CC[C@@H]1c1ncn(C[C@@H]2CCOC2)c1Cc1cnco1

STE-NAN-bafe64f0-2

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CN1c2cc(S(N)(=O)=O)ccc2CC[C@@H]1c1ccn(C[C@@H]2CCOC2)n1

STE-NAN-bafe64f0-1

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CS(=O)(=O)N(C[C@H]1CCN2c3cc(S(N)(=O)=O)ccc3CC[C@@H]2C1)C1=CCC([C@H](O)N2CCSCC2)=C1NC(=O)CCl

STE-NAN-bafe64f0-3

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CC(=O)N(CCc1ccc(C(=O)N2CCSCC2)cc1NC(=O)CCl)c1cnccc1C

NIR-THE-ed286faa-1

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CCNc1ncc(C#N)c2ccc(N(C(=O)CCl)c3cccc(C(=O)N4CCSCC4)c3)cc12

NIR-THE-ed286faa-2

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N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NCc1cccc(C(=O)N2CCSCC2)c1

JOO-IND-9269dfbd-2

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O=C(CC[C@@H]1CCNC1=O)C(=O)NCc1cccc(C(=O)N2CCSCC2)c1

JOO-IND-9269dfbd-1

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CN1CCN2C(=O)CC3=CC(CCCCCCCC(=O)Nc4cccc(c4)C(=O)N4CCSC(CCC2C1)C4)c1ncccc13

ASH-UNK-7e8c50a4-2

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CN1CCN2C(=O)Cc3c(CCc4cc(NC(=O)CCl)cc(C(=O)N5CCSCC5)c4)[nH]c4nccc(c34)CCCC2C1

ASH-UNK-7e8c50a4-1

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

JOO-IND-6372a4f3-5

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CC#CC(=O)Nc1cccc(C(=O)N2CCSCC2)c1

JOO-IND-6372a4f3-3

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

JOO-IND-6372a4f3-1

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O=C(C(F)Cl)N1CCN(Cc2cccc3ccccc23)CC1

JOO-IND-6372a4f3-6

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

JOO-IND-6372a4f3-4

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O=C(Nc1cccc(C(=O)N2CCSCC2)c1)C(F)Cl

JOO-IND-6372a4f3-2

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NC[C@H](N)[C@H]1OC(=O)C(N)=C1N

VIT-BIO-07fc9ad0-1

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O=C(Nc1cccc(C(=O)N2CCSCC2)c1)C(F)Cl

JOO-IND-6372a4f3-2
0.683

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

JOO-IND-6372a4f3-1
0.661

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CC#CC(=O)Nc1cccc(C(=O)N2CCSCC2)c1

JOO-IND-6372a4f3-3
0.621

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N#Cc1cc(NC(=O)CCl)cc(C(=O)N2CCSCC2)c1

MAK-UNK-987948f6-7
0.529

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CCCc1cc(NC(=O)CCl)cc(C(=O)N2CCSCC2)c1

MAK-UNK-987948f6-6
0.507

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

IND-SYN-6c8299e8-9
0.493

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CC(=O)N(CCc1ccc(C(=O)N2CCSCC2)cc1NC(=O)CCl)c1cnccc1C

NIR-THE-ed286faa-1
0.426

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O=C(CCl)Nc1cccc(C(=O)Nc2cccc(N3CCCC3=O)c2)c1

MAK-UNK-1e8f9e3c-3
0.420

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O=C(CCl)Nc1cccc(N2CCCS2(=O)=O)c1

SWA-SYN-6423ea73-9
0.417

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O=C(CCl)Nc1cccc(N2CCCS2(=O)=O)c1

IND-SYN-6c8299e8-8
0.417

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O=C(CCl)Nc1cccc(N2CCCS2(=O)=O)c1

SWA-SYN-d2e6fa14-10
0.417

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O=C(CCl)Nc1cccc(N2CCCC2=O)c1

AAR-POS-0daf6b7e-11
0.403

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O=C(CCl)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-7a704a63-10
0.403

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O=C(CCl)Nc1cccc(N2CCCC2=O)c1

LON-WEI-8f408cad-1
0.403

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O=C(CCl)Nc1cccc(S(=O)(=O)N2CCCC2)c1

AHN-SAT-de2502ba-6
0.397

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O=C(CCl)Nc1cccc(S(=O)(=O)N2CCCC2)c1

MAR-TRE-6a44bbf2-43
0.397

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O=C(CCl)Nc1cccc(S(=O)(=O)N2CCCCC2)c1

AHN-SAT-de2502ba-5
0.387

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O=C(CCl)Nc1cccc(S(=O)(=O)N2CCOCC2)c1

AHN-SAT-de2502ba-4
0.382

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N#S1=CC(NC(=O)CCl)=CC(C(=O)N2CCSCC2)=C1

ASH-SAT-43770c7d-1
0.382

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O=C(CCl)Nc1cccc(S(=O)(=O)N2CCOCC2)c1

MAR-TRE-6a44bbf2-100
0.382

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O=C(CC[C@@H]1CCNC1=O)C(=O)NCc1cccc(C(=O)N2CCSCC2)c1

JOO-IND-9269dfbd-1
0.366

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O=C(CCl)N1CCN(C(=O)c2cccc(Cl)c2)CC1

MAK-UNK-6ca90168-15
0.357

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NS(=O)(=O)c1cccc(C(=O)N2CCC(CNC(=O)CCl)CC2)c1

SAD-SAT-89668ff1-2
0.354

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O=C(CCl)Nc1cccc(-c2cc3c(s2)CCCC3)c1

WAR-XCH-bdd24732-24
0.350

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CCNc1ncc(C#N)c2ccc(N(C(=O)CCl)c3cccc(C(=O)N4CCSCC4)c3)cc12

NIR-THE-ed286faa-2
0.350

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N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NCc1cccc(C(=O)N2CCSCC2)c1

JOO-IND-9269dfbd-2
0.340

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

LON-WEI-120e5cf5-19
0.338

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O=C(CCl)Nc1ccc(C(=O)Nc2cccc(N3CCCC3=O)c2)cc1

MAK-UNK-1e8f9e3c-5
0.337

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O=C(CCl)Nc1ccccc1

SAD-SAT-6b5a89f0-8
0.333

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O=C(CCl)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1

MAR-TRE-6a44bbf2-10
0.325

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O=C(CCl)Nc1cccc(-c2ccc3c(c2)CCCC3)c1

MED-COV-4280ac29-10
0.325

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O=C(CCl)Nc1cccnc1

MAK-UNK-ca11b4f7-1
0.323

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CCNC(=O)c1cccc(NC(=O)NCCNC(=O)Nc2ccccc2)c1

AAR-UNI-c25c2f1e-30
0.321

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O=C(CCl)Nc1ccc2c(c1)OCCO2

MAR-TRE-6a44bbf2-74
0.310

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Cc1ccc(NC(=O)CCl)cc1S(=O)(=O)N1CCOCC1

AHN-SAT-de2502ba-13
0.309

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O=C(CN1CCN(C(=O)CCl)CC1)Nc1cccc(F)c1

MAR-TRE-6a44bbf2-3
0.309

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Cc1ccc(NC(=O)CCl)cc1S(=O)(=O)N1CCOCC1

MAR-TRE-6a44bbf2-83
0.309

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CN1CCN2C(=O)Cc3c(CCc4cc(NC(=O)CCl)cc(C(=O)N5CCSCC5)c4)[nH]c4nccc(c34)CCCC2C1

ASH-UNK-7e8c50a4-1
0.308

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O=C(CCl)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1

MAR-TRE-6a44bbf2-59
0.303

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O=C(CCl)Nc1ccsc1

SAD-SAT-6b5a89f0-10
0.302

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O=C(CCl)Nc1ccc2c(c1)OCCCO2

MAR-TRE-6a44bbf2-17
0.301

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C=CC(=O)N1CCN(C(=O)c2cccc(Cl)c2)CC1

MED-COV-4280ac29-14
0.301

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O=C(NCCl)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-18
0.300

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COc1ccc(NC(=O)CCl)cc1S(=O)(=O)N1CCOCC1

MAR-TRE-6a44bbf2-42
0.298

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O=C(CCl)Nc1ccc(S(=O)(=O)N2CCCC2)cc1

MAR-TRE-6a44bbf2-89
0.297

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

DAN-MCD-0742953f-1
0.291

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Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(Nc2ccc(NC(=O)CCl)cc2C#N)c1

MAK-UNK-849bee6c-24
0.289

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CC(=O)Nc1cccc(N2CCC(CCl)C2)c1

MAK-UNK-c8c8f7e2-23
0.287

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O=C(CCl)Nc1ccc2c(c1)OC1(CCCC1)O2

MAR-TRE-6a44bbf2-84
0.286

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

MAK-UNK-987948f6-2
0.286

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

MAK-UNK-90d0606b-8
0.284

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CNS(=O)(=O)c1cc(NC(=O)CCl)ccc1C

MAR-TRE-6a44bbf2-93
0.284

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Cc1ccc(C(=O)N2CCN(C(=O)CCl)CC2)cc1C

ASH-SAT-43770c7d-10
0.284

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COc1cccc(NC(=O)c2cccc(NC(=O)CCC(=O)O)c2)c1

MAR-TRE-fd17a9b8-63
0.282

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O=C(CCl)N1CCN(C(=O)c2ccc3ccccc3c2)CC1

DRR-IMP-db50bf6e-2
0.282

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O=C(C(=O)N1CSCN(C(=O)CCl)C1)c1cccc(Cl)c1

SAD-SAT-1b030f84-6
0.280

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O=C(CCl)Nc1ccccc1C(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-1e8f9e3c-4
0.280

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O=C(CCl)Nc1ccc2c(c1)OC1(CCCCC1)O2

MAR-TRE-6a44bbf2-35
0.278

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CCC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-7a704a63-9
0.278

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Cc1cccc(NC2CCN(C(=O)CCl)CC2)c1

NIR-THE-0d6461ce-1
0.275

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O=C(CCl)Nc1ccc2c(c1)NC(=O)CO2

MAR-TRE-6a44bbf2-95
0.275

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CN1CCN(C(=O)c2ccc3c(c2)CCN(C(=O)CCl)C3)CC1

ALE-SYG-bac15da4-2
0.274

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O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1

AAR-UNI-c25c2f1e-87
0.272

View
O=C(CCl)Nc1ccc(C(=O)Oc2cccc(N3CCCC3=O)c2)cc1

MAK-UNK-1e8f9e3c-6
0.272

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O=C(SCF)C1CCN(C(=O)c2cccc(F)c2)CC1

GIA-UNK-995df016-15
0.272

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O=C(CCl)Nc1cnc(C2CC2)nc1

YOI-UNK-4c10088f-1
0.271

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O=C(CCl)N1CCCSCC1

SAD-SAT-edc8a235-3
0.269

View
O=C(Cn1cccn1)Nc1cccc(N2CCCS2(=O)=O)c1

SWA-SYN-6423ea73-8
0.267

View
O=C(Cn1cccn1)Nc1cccc(N2CCCS2(=O)=O)c1

SWA-SYN-d2e6fa14-8
0.267

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O=C(NCCNc1cc(N2CCOCC2)ncn1)Nc1cccc(Cl)c1

MAR-TRE-f5c2d31c-36
0.265

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O=C(Cc1cncnc1)Nc1cccc(N2CCC2)c1

SAD-SAT-24589cd1-2
0.265

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

MAR-TRE-6a44bbf2-88
0.265

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

DRR-IMP-db50bf6e-3
0.264

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COC(=O)c1cccc(NS(=O)(=O)CC(=O)Nc2cccc(N3CCCC3=O)c2)c1

MAK-UNK-9159f8ed-1
0.263

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CC(C)C[C@@H]1CN(C(=O)CCl)CCN1C(=O)c1cccc(Cl)c1

SAD-SAT-c989feaa-10
0.261

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O=C(CCl)N1CCN(C(=O)c2ccsc2)CC1

MAK-UNK-6ca90168-20
0.260

View
CS(=O)(=O)Nc1cccc(C(=O)OCC(=O)Nc2cccc(N3CCCC3=O)c2)c1

MAK-UNK-9159f8ed-4
0.260

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CC(=O)Nc1cccc(N2CCCC2O)c1

MAK-UNK-c8c8f7e2-26
0.260

View
CC(=O)Nc1cccc(N2CCCC2O)c1

MAK-UNK-7a704a63-13
0.260

View
CC(=O)Nc1cccc(N2CCC(CO)C2)c1

MAK-UNK-c8c8f7e2-24
0.259

View
COc1cccc(NC(=O)CN(C)C(=O)CCl)c1

MAR-TRE-6a44bbf2-76
0.259

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CCC1CCN(c2cccc(NC(C)=O)c2)C1

MAK-UNK-c8c8f7e2-22
0.259

View
C=CC(=O)N1CCCN(C(=O)c2cccc(F)c2)CC1

SAD-SAT-1f400d17-10
0.259

View
CC(=O)N1CCN(CC(=O)Nc2cccc(S(N)(=O)=O)c2)CC1

LON-WEI-b8d98729-4
0.259

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CC(=O)N1CCN(CC(=O)Nc2cccc(S(N)(=O)=O)c2)CC1

JAN-GHE-1d98ec1c-7
0.259

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COc1ccc(CCc2ccnc(C(=O)N3CCSCC3)c2)cc1

WAR-XCH-bdd24732-3
0.258

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O=C(CCl)NCC(=O)Nc1ccc(F)c(F)c1

MAR-TRE-6a44bbf2-16
0.257

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CC(=O)Nc1cccc(N2CC(C)CC2=O)c1

MAK-UNK-c8c8f7e2-43
0.256

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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
0.256

View
CCNC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-17
0.256

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

MAK-UNK-7c9d1431-11
0.256

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

MAR-TRE-6a44bbf2-65
0.256

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

TAT-ENA-80bfd3e5-43
0.256

View
O=C(Cn1ncc2ccccc21)Nc1cccc(Cl)c1

BEN-DND-61647d40-11
0.256

View
CC(=O)Nc1cccc(C(=O)OCC(=O)Nc2cccnc2Cl)c1

MAR-TRE-3e4e6814-63
0.256

View
O=C(CCl)N1CCSC1

MAK-UNK-4b073b5c-17
0.254

View
O=C(CCl)NC1=CSCC1

SAD-SAT-6b5a89f0-1
0.254

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

AHN-SAT-de2502ba-7
0.253

View
Cc1cccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)c1

MAR-TRE-f5c2d31c-18
0.253

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O=C(NCCNc1cc(N2CCOCC2)ncn1)Nc1cccc(F)c1

MAR-TRE-f5c2d31c-20
0.253

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Discussion:

Contributor: Aaron Morris, PostEra - Thu, 07 May 2020 03:49:19 +0000