Molecule Details

WAR-XCH-bdd24732-24 View Submission
O=C(CCl)Nc1cccc(-c2cc3c(s2)CCCC3)c1
Molecular Properties
SMILES:
O=C(CCl)Nc1cccc(-c2cc3c(s2)CCCC3)c1
MW: 305.83
Fraction sp3: 0.31
HBA: 2
HBD: 1
Rotatable Bonds: 3
TPSA: 29.1
cLogP: 4.4712
Covalent Warhead: ✔️
Covalent Fragment: ✔️

Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

WAR-XCH-79d12f6e-6

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

AAR-POS-0daf6b7e-2

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

MED-COV-4280ac29-10
0.507

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O=C(CCl)NNC(=O)c1cc2c(s1)CCCC2

AAR-POS-d2a4d1df-26
0.403

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

AAR-POS-0daf6b7e-11
0.382

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

MAK-UNK-7a704a63-10
0.382

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

LON-WEI-8f408cad-1
0.382

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

SWA-SYN-d2e6fa14-10
0.359

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

SWA-SYN-6423ea73-9
0.359

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

MAR-TRE-6a44bbf2-43
0.359

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

IND-SYN-6c8299e8-8
0.359

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

AHN-SAT-de2502ba-6
0.359

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

AAR-POS-d2a4d1df-38
0.350

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

AHN-SAT-de2502ba-5
0.350

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

IND-SYN-6c8299e8-9
0.341

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

MAR-TRE-6a44bbf2-10
0.341

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

MAR-TRE-6a44bbf2-59
0.333

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

AHN-SAT-de2502ba-4
0.329

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

MAR-TRE-6a44bbf2-100
0.329

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O=C(Nc1ccccc1)N(c1cc2c(s1)CCCC2)C1CCC(O)CC1

WAR-XCH-bdd24732-30
0.322

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

MAK-UNK-1e8f9e3c-3
0.322

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O=C(CCl)Nc1ccccc1

SAD-SAT-6b5a89f0-8
0.312

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

MAK-UNK-1e8f9e3c-5
0.308

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O=C(CCl)Nc1ccc2c(c1)OCCCO2

MAR-TRE-6a44bbf2-17
0.303

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Cc1ccccc1NC(=O)NCC(=O)NCc1cc2c(s1)CCCC2

AAR-UNI-c25c2f1e-42
0.298

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O=C(CCl)Nc1ccc2c(c1)OCCO2

MAR-TRE-6a44bbf2-74
0.293

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N#Cc1c(NC(=O)CCl)sc2c1CCCC2

PRO-INS-c91ddbbd-1
0.291

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

MAR-TRE-6a44bbf2-84
0.287

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O=C(CCl)Nc1cccnc1

MAK-UNK-ca11b4f7-1
0.286

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

MAR-TRE-6a44bbf2-93
0.286

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O=C(CCl)Nc1ccsc1

SAD-SAT-6b5a89f0-10
0.284

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

MAR-TRE-6a44bbf2-35
0.280

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O=C(CCl)N1CCN(Cc2ccncc2Nc2cc3c(s2)CCCC3)CC1

WAR-XCH-bdd24732-26
0.277

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O=C(Cc1cccc(Cl)c1)Nc1cncc2c1CCCC2

EDJ-MED-a364e151-1
0.275

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O=C(Nc1cccc(C2=NN=C3CCCCC32)c1)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-6
0.275

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

LON-WEI-120e5cf5-2
0.274

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

MAK-UNK-1e8f9e3c-6
0.274

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

WAR-XCH-bdd24732-32
0.269

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

MAK-UNK-1e8f9e3c-4
0.268

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

MAK-UNK-7a704a63-9
0.265

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

MAR-TRE-6a44bbf2-83
0.264

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

AHN-SAT-de2502ba-13
0.264

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

MAR-TRE-6a44bbf2-95
0.262

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O=C(CCl)N1CCCN(Cc2ccncc2Nc2cc3c(s2)CCCC3)CC1

WAR-XCH-bdd24732-25
0.262

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O=C(NCc1cccnn1)Nc1cccc(-c2ncc3n2CCCC3)c1

BAR-COM-4e090d3a-23
0.262

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O=C(CC1NC(=O)c2ccccc21)Nc1cccc(-c2cn3c(n2)CCCC3)c1

COM-UCB-8c7d23dc-5
0.259

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Cc1ccncc1CC(=O)Nc1cccc(Cl)c1

EDJ-MED-49816e9b-1
0.259

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O=C(Nc1cccc(C2(Cl)CC2)c1)Nc1cncc2c1CCCC2

DAR-DIA-0cde14eb-36
0.258

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

MAK-UNK-c8c8f7e2-18
0.256

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

WAR-XCH-bdd24732-29
0.255

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O=S(=O)(c1ccc(Cl)s1)N(c1cc2c(s1)CCCC2)C1CCC(O)CC1

WAR-XCH-bdd24732-31
0.255

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

WAR-XCH-bdd24732-27
0.255

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Cc1cc2c(N)nc(=O)n(CC(=O)Nc3cccc(Cl)c3)c2s1

JAG-UCB-77729364-1
0.255

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O=C(Nc1cccnc1)Nc1cccc(-c2nnc(CN3CCC=C(F)C3)s2)c1

MAK-UNK-ae34c249-2
0.255

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O=C(Cc1cn[nH]c1)Nc1cccc(Cl)c1

MIC-UNK-66895286-2
0.253

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N#Cc1c(NC(=O)CSc2ncccn2)sc2c1CCCC2

MAR-TRE-1c920f6f-46
0.253

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

MAR-TRE-6a44bbf2-3
0.250

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C[C@@H](CNC(=O)Nc1cccc(NC(=O)C2CC2)c1)CN1CCCC1=O

AAR-UNI-c25c2f1e-93
0.250

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

MAR-TRE-6a44bbf2-88
0.250

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O=C(Cn1c(=O)[nH]c2ccccc21)Nc1cccc(Cl)c1

BEN-DND-61647d40-14
0.250

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O=C(Cc1cccc(Cl)c1)Nc1cncc2c1CCC2

MAT-POS-199e2e7c-1
0.250

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

MAR-TRE-6a44bbf2-89
0.250

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

AAR-UNI-c25c2f1e-87
0.247

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

LON-WEI-120e5cf5-19
0.247

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

MAR-TRE-6a44bbf2-76
0.247

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Cc1[nH]ncc1CC(=O)Nc1cccc(Cl)c1

MIC-UNK-66895286-3
0.247

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O=C(Cc1cccc(Cl)c1)Nc1cnc2n1CCCC2

EDJ-MED-6e43a462-11
0.245

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Nc1cn(CC(=O)Nc2cccc(Cl)c2)nn1

JAG-UCB-252a2f58-1
0.244

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

MAR-TRE-6a44bbf2-16
0.244

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

MAK-UNK-5d2caa6f-18
0.243

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

WAR-XCH-bdd24732-28
0.242

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

SWA-SYN-d2e6fa14-8
0.242

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

SWA-SYN-6423ea73-8
0.242

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

MAR-TRE-6a44bbf2-42
0.242

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O=C(Nc1cccc(Cl)c1)[C@@]1(c2cccnc2)CO1

BEN-DND-61647d40-19
0.241

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O=C(CCl)NC1CCCc2ccc(Cl)cc21

IND-SYN-6c8299e8-10
0.241

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O=C(Cc1cccc(Cl)c1)Nc1cccnc1

EDG-MED-0da5ad92-2
0.241

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O=C(Cc1cccc(Cl)c1)Nc1cn[nH]c1

MIC-UNK-66895286-1
0.241

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O=C(CCl)Nc1cnc(C2CC2)nc1

YOI-UNK-4c10088f-1
0.240

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Cc1ccncc1NC(=O)CCl

MAK-UNK-6ca90168-26
0.240

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O=C(CCl)NC1=CSCC1

SAD-SAT-6b5a89f0-1
0.239

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O=C(CCl)Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1

MAR-TRE-6a44bbf2-19
0.239

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O=C(Cc1cccc(Cl)c1)NC1=CC(=O)c2ccccc2C1

ROB-UNI-daaf9793-3
0.239

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O=C(Nc1cn[nH]c1)Nc1cccc(-c2cccnc2)c1

CAS-DEP-167c18e3-4
0.239

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O=C(Cc1cccc(Cl)c1)Nc1cncc2c1OCCC2

EDJ-MED-976da9a6-1
0.237

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N#Cc1c(NC(=O)CSc2ncccn2)sc2c1CCCCC2

MAR-TRE-1c920f6f-7
0.237

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O=C(NCc1cccc(NC(=O)C2CCCCC2)c1)NC1CCCCC1

AAR-UNI-c25c2f1e-3
0.237

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

JOO-IND-6372a4f3-2
0.236

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O=C(CCl)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl

AHN-SAT-de2502ba-19
0.235

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

MAK-UNK-5d2caa6f-19
0.235

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CC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-6435e6c2-4
0.235

View
Cc1ccncc1NC(=O)CCc1cccc(Cl)c1

ALP-POS-f13221e1-4
0.233

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

MAK-UNK-987948f6-7
0.233

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CC(=O)NC(Cc1ccc(O)cc1)C(=O)Nc1cccc(Cl)c1

TRY-UNI-9f475305-11
0.233

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CC1(c2cccc(NC(=O)Nc3cncc4c3CCCC4)c2)CC1

DAR-DIA-0cde14eb-35
0.232

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O=C(Nc1cccc(C2(F)CC2)c1)Nc1cncc2c1CCCC2

DAR-DIA-0cde14eb-37
0.232

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O=C(Nc1cccc(C2(I)CC2)c1)Nc1cncc2c1CCCC2

DAR-DIA-0cde14eb-38
0.232

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O=C(Cc1cccc(C2(F)CC2)c1)Nc1cncc2c1CCCC2

DAR-DIA-0cde14eb-33
0.232

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NC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-15
0.232

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O=C(Cc1cccc(Cl)c1)Nc1cncnc1

JAN-GHE-5a013bed-9
0.232

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NC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-7a704a63-8
0.232

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CC(=O)Nc1cccc(N2CCCC2=S)c1

MAK-UNK-c8c8f7e2-30
0.232

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Discussion:

Contributor: Warren Thompson, XChem - Diamond Light Source - Thu, 02 Apr 2020 22:15:25 +0000