Molecule Details

DEM-REL-172c3d60-3 View Submission
O=C1C=CC[C@H]([C@@H](NC(=O)c2cccs2)c2ccc(F)cc2)N1
Molecular Properties
SMILES:
O=C1C=CC[C@H]([C@@H](NC(=O)c2cccs2)c2ccc(F)cc2)N1
MW: 330.384
Fraction sp3: 0.18
HBA: 3
HBD: 2
Rotatable Bonds: 4
TPSA: 58.2
cLogP: 2.803
Covalent Warhead: ✗
Covalent Fragment: ✔️

Activated double bonds (2)

vinyl michael acceptor1

O=C(CCl)N1CCOC(c2ccc(F)cc2)C1

AAR-POS-d2a4d1df-33

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

WAR-XCH-79d12f6e-6

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O=C(CCl)N1CCN(C(=O)c2cccs2)CC1

AAR-POS-0daf6b7e-16

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O=C1C=CC[C@H]([C@@H](NC(=O)c2cccs2)c2ccc(F)cc2)N1

DEM-REL-172c3d60-3
1.000

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O=C1C=C[C@H]([C@@H](NC(=O)c2cccs2)c2ccc(F)cc2)CN1

DEM-REL-172c3d60-4
0.545

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O=C1CC(=O)CC([C@@H](NC(=O)c2cccs2)c2ccc(F)cc2)C1

DEM-REL-172c3d60-2
0.526

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O=C1CC(=O)CC([C@@H](NS(=O)(=O)c2cccs2)c2ccc(F)cc2)C1

DEM-REL-172c3d60-1
0.333

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O=C(NC(NCCc1ccccc1)c1ccccc1)c1cccs1

MAK-UNK-194150d3-7
0.303

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C=CC(=O)N1CCN(C(=O)c2cccs2)CC1

MAK-UNK-6ca90168-21
0.263

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O=C(NC(CCO)c1ccc(F)cc1)c1cncnc1

MAR-TRE-66ac689e-62
0.256

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C[C@H](NC(=O)CNC(=O)CCl)c1ccc(F)cc1

MAR-TRE-6a44bbf2-81
0.253

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O=C(Oc1ccc2c(c1)OCC2=O)c1cccs1

MAT-POS-ea426761-16
0.253

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Cn1ccc(C(NC(=O)c2cncnc2)c2ccc(F)cc2)n1

MAR-TRE-66ac689e-100
0.250

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O=C(NC(c1ccc(F)cc1)c1ccccn1)c1cncnc1

MAR-TRE-92684b97-15
0.250

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O=C1CCC(c2nnc(N3CCCC3)n2CCNC(=O)c2cccs2)N1

KUS-THE-322b9b63-2
0.243

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O=C(NC(c1ccncc1)c1ccc(F)cc1)c1cncnc1

MAR-TRE-66ac689e-58
0.241

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O=C(NC(c1ccccc1)C1CCOCC1)c1cncnc1

MAR-TRE-8190bb11-56
0.237

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Nc1cccn([C@@H](CC2CC2)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)C(=O)N2CCN(C(=O)c3cccs3)CC2)c1=O

DAV-SYG-f22c749d-10
0.236

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O=C(SCF)C1CCN(C(=O)c2cccs2)CC1

GIA-UNK-995df016-12
0.236

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O=C(CCl)N1CCN(C(c2ccccc2)c2ccc(F)cc2)CC1

GIA-UNK-7337c2f3-4
0.233

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N#CC(C(=O)Nc1ccccc1)C(=O)c1cccs1

JOH-UNI-c7afdb96-3
0.233

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Cc1ccnc(F)c1NS(=O)(=O)/C=C/NC(=O)c1cccs1

AGN-NEW-95323f67-6
0.232

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Cc1ccnc(F)c1NS(=O)(=O)/C=C/NC(=O)c1cccs1

AGN-NEW-9315dc74-1
0.232

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O=C(CCl)N1CCN(C(=O)c2cccs2)CC1

AAR-POS-0daf6b7e-16
0.229

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COC(=O)CC(NC(=O)c1cncnc1)c1ccc(F)cc1

MAR-TRE-66ac689e-95
0.228

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N#CC(C(=O)Nc1cccc(Cl)c1)C(=O)c1cccs1

JOH-UNI-c7afdb96-5
0.228

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O=C(NC(Cn1cnc2ccccc21)c1ccc(F)cc1)c1cncnc1

MAR-TRE-92684b97-49
0.226

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CC(=O)Nc1ccc(-n2cnc(C(=O)N[C@H](C)c3ccc(F)cc3)c2)nc1

MAR-TRE-4b834d9a-38
0.223

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O=C(Oc1ccc(Cl)cc1)c1cccs1

MAR-LAB-ca4662a6-1
0.222

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NS(=O)(=O)c1cc(C(=O)NC(CO)c2ccc(F)cc2)ccc1F

WIL-UNI-1faa9b10-42
0.221

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Cn1ccnc1C(NC(=O)c1cncnc1)c1ccc(F)cc1

MAR-TRE-66ac689e-85
0.221

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C=CC(=O)NC1CCN(Cc2cccs2)CC1

SAD-SAT-1f400d17-8
0.220

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CN1CCN([C@@H](CNC(=O)C(=O)Nc2cccnc2)c2ccc(F)cc2)CC1

MAR-TRE-d0525fbf-97
0.219

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O=C(N[C@@H](CC1CC1)C(=O)N[C@@H](Cc1ccncc1)C(=O)C(=O)N1CCN(C(=O)c2cccs2)CC1)c1cc2ccccc2[nH]1

DAV-SYG-f22c749d-1
0.218

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N#Cc1cnn(C(=O)c2cccs2)c1C1CC1

LON-WEI-4d77710c-70
0.217

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N#Cc1cnn(C(=O)c2cccs2)c1C1CC1

LON-WEI-5e7d1b3e-70
0.217

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O=C(N[C@@H](CC1CC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)N1CCN(C(=O)c2cccs2)CC1)c1cc2ccccc2[nH]1

DAV-SYG-f22c749d-6
0.215

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O=CNc1ccc(C(=O)NC(c2ccccc2)C2CCOCC2)cc1

RED-RED-10c9212c-47
0.214

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

MAK-UNK-3f402c2b-25
0.213

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O=C(NCc1noc2ccccc12)N(Cc1cccs1)c1ccc(F)cc1

AAR-POS-8a4e0f60-3
0.213

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O=C(NC(c1ccc(F)cc1)c1ncc[nH]1)c1cncnc1

MAR-TRE-66ac689e-42
0.213

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NC(=O)CN1CCCN(C(=O)CCSc2ccc(F)cc2)CC1

RED-RED-10c9212c-2
0.212

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Cc1ccncc1NS(=O)(=O)/C=C/NC(=O)c1cccs1

AGN-NEW-9315dc74-5
0.212

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Cc1ccncc1NS(=O)(=O)/C=C/NC(=O)c1cccs1

AGN-NEW-95323f67-1
0.212

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COc1ccc(F)cc1NC(=O)NC(C(N)=O)c1ccc(F)cc1

WIL-UNI-1faa9b10-34
0.211

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O=C(NC(CCO)c1cccc(F)c1)c1cncnc1

MAR-TRE-66ac689e-68
0.211

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C=CC(=O)NC1CCN(Cc2ccc(F)cc2)CC1

AHN-SAT-02ef6d10-2
0.209

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Cc1nc(C(NC(=O)c2cncnc2)c2ccc(F)cc2)no1

MAR-TRE-66ac689e-94
0.206

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CC(NC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1)c1ccc(F)cc1

WAR-XCH-b6889685-48
0.206

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CC(C)CCNC(=O)C(c1ccc(F)cc1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21

MAR-LAB-ff9967db-40
0.203

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O=C(N[C@@H](CC1CC1)C(=O)N[C@@H](Cc1cccnc1)C(=O)C(=O)N1CCN(C(=O)c2cccs2)CC1)c1cc2ccccc2[nH]1

DAV-SYG-f22c749d-2
0.203

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COC(=O)C(NC(=O)c1cncnc1)c1ccccc1I

MAR-TRE-4f781e27-40
0.202

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COC(=O)C(NC(=O)c1cncnc1)c1ccc2ccccc2c1

MAR-TRE-9d18ae8c-60
0.202

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O=C(Cn1c(=O)n(Cc2cccs2)c(=O)c2ncccc21)c1ccc(F)cc1

MAR-TRE-04c86cea-29
0.202

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COc1ccccc1OC(C)CNC(=O)c1cc(=O)[nH]c2ccc(F)cc12

MAT-POS-590ac91e-39
0.200

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

ANT-OPE-d972fbad-1
0.200

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O=C1CC(C(c2ccccc2)N2CCN(C(=O)CCl)CC2)CCN1

GIA-UNK-20b63697-9
0.200

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O=C(NC(Cc1cc2ccccc2o1)C(=O)O)c1cncnc1

MAR-TRE-4f781e27-93
0.198

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O=C(/C=C/c1ccc(F)cc1)N[C@@H](COC(=O)c1ccccc1)C(=O)NC1CCCCC1

MAD-UNK-3bd48932-1
0.196

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O=C(/C=C/c1ccc(F)cc1)N[C@@H](COC(=O)c1ccccc1)C(=O)NC1CCCCC1

MAD-UNK-d7ec037c-3
0.196

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O=C(/C=C/c1ccc(F)cc1)N[C@H](COC(=O)c1ccccc1)C(=O)NC1CCCCC1

MAD-UNK-1cc096ab-1
0.196

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O=C(NCC1COc2ccccc2O1)c1cc(=O)[nH]c2ccc(F)cc12

MAT-POS-590ac91e-30
0.196

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O=C(/C=C/c1ccc(F)cc1)N[C@H](COC(=O)c1ccccc1)C(=O)NC1CCCCC1

MAD-UNK-d7ec037c-1
0.196

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O=C(/C=C/c1ccc(F)cc1)N[C@H](COC(=O)c1ccccc1)C(=O)NC1CCCCC1

MAD-UNK-4169353f-1
0.196

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O=C1C=CC[C@@H](Oc2ccc(F)cc2)N1c1ccc(-c2cc[nH]c2)[nH]1

DEM-REL-172c3d60-7
0.196

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O=C(Nc1ccc(F)cc1)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O

LON-WEI-b2874fec-19
0.196

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COc1ccccc1C(NC(=O)c1cncnc1)c1ccccc1

MAR-TRE-9d18ae8c-99
0.196

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O=C(NC(CCO)c1ccc(Br)cc1)c1cncnc1

MAR-TRE-4f781e27-73
0.196

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

MAK-UNK-10dfa458-2
0.195

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COC(=O)C(c1ccccc1Cl)N1CCC2SC(=O)C=C2C1

JOH-UNI-a5c0a47e-2
0.194

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O=C(NC(CCO)c1ccc(Cl)c(F)c1)c1cncnc1

MAR-TRE-799db12b-15
0.194

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CC[C@H](NC(=O)[C@H](CS(=O)(=O)CC1CC1)N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)C(=O)NC1CC1

MAT-POS-bfefc3ea-4
0.193

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O=C(NC(Cc1ncc[nH]1)c1ccccc1)c1cncnc1

MAR-TRE-8190bb11-6
0.192

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O=c1ccc(-c2ccc3ccccc3c2)c2n1C[C@H]1C[C@@H]2CN(Cc2ccc(F)cc2)C1

BRU-UNI-418e22dc-1
0.191

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O=C(C(Br)Br)C(Nc1ccccc1)C(O)c1ccc(Br)cc1

GGM-FNM-12cd6902-1
0.191

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CC(=O)N1CCN(C(C(=O)N(c2ccc(F)cc2)C2C=CS(=O)(=O)C2)c2cccs2)CC1

MAK-UNK-902cc841-5
0.191

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O=C(NC(c1ccccc1)c1ccccn1)c1cncnc1

MAR-TRE-9d18ae8c-67
0.189

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COc1ccc(C(CCO)NC(=O)c2cncnc2)cc1

MAR-TRE-799db12b-47
0.189

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COc1ccccc1OCC(C)NC(=O)c1cc(=O)[nH]c2ccc(F)cc12

MAT-POS-590ac91e-41
0.189

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NC1(C(=O)Nc2nncn2C2CC2)CCOc2ccccc21

BRU-THA-a358fbdd-1
0.189

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Nc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccs2)cn1

MAR-TRE-4b834d9a-65
0.189

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CC(NC(=O)c1ccccc1OCC(N)=O)c1cnn(C)c1

BAR-COM-4e090d3a-62
0.188

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O=C(NC(Cc1coc2ccccc12)C(=O)O)c1cncnc1

MAR-TRE-92684b97-5
0.188

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O=C(CCl)N1N=C(c2cccc(F)c2)CC1c1cccs1

UNK-UNK-2ede4078-67
0.188

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O=C(NC(c1cccc(F)c1)c1ccccn1)c1cncnc1

MAR-TRE-92684b97-18
0.188

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O=C(Cn1c(=O)n(Cc2cccs2)c(=O)c2ncccc21)NCc1ccc(F)cc1

MAR-TRE-b77b7921-6
0.188

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O=C(NC(CCO)c1ccc(F)cc1F)c1cncnc1

MAR-TRE-a9136c7b-33
0.188

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O=C(NC(C(=O)O)c1ccc2ccccc2c1)c1cncnc1

MAR-TRE-9d18ae8c-28
0.188

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O=C(NCc1cccs1)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O

LON-WEI-f8a636e2-1
0.187

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COC(=O)C(Cc1c[nH]c2cc(F)ccc12)NC(=O)c1cncnc1

MAR-TRE-799db12b-12
0.187

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C[C@@H](CNC(=O)NCc1ccccc1-n1ccnc1)c1ccc(F)cc1

AAR-UNI-c25c2f1e-84
0.187

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COC(=O)C(c1ccccc1Cl)N1CCC(SC(C)=O)/C(=C\C(=O)O)C1

JOH-UNI-a5c0a47e-4
0.187

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O=C(NC(Cc1ccccn1)c1ccc(Br)cc1)c1cncnc1

MAR-TRE-9d18ae8c-51
0.186

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CCOC(=O)CC(NC(=O)c1cncnc1)c1ccc(F)cc1F

MAR-TRE-a9136c7b-58
0.186

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CC1CCc2ccccc2N1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-92684b97-43
0.186

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COC(=O)c1c(C)nn(C(=O)c2cccs2)c1-c1snnc1C

LON-WEI-4d77710c-66
0.186

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COC(=O)c1c(C)nn(C(=O)c2cccs2)c1-c1snnc1C

LON-WEI-5e7d1b3e-66
0.186

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O=C(Cc1cncnc1)Nc1cc(F)cc(OC2CC(=O)N2)c1

RAL-MED-2de63afb-14
0.186

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Cc1cccc(C(CCO)NC(=O)c2cncnc2)c1

MAR-TRE-92684b97-85
0.186

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O=C(NC(C(=O)O)c1ccccc1I)c1cncnc1

MAR-TRE-92684b97-27
0.185

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COC(=O)CC(NC(=O)c1cncnc1)c1ccc2ccccc2c1

MAR-TRE-92684b97-2
0.184

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CCC(NC(=O)c1cnc(C2CC2)[nH]c1=O)c1ccc(C)cn1

MAR-TRE-c8530538-49
0.184

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O=CC(NC(=O)Cc1cccs1)C1N=C(C(=O)O)CCS1

MAR-UCB-195bc32d-3
0.184

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Discussion:

Contributor: Demetri Moustakas, Relay Therapeutics - Sat, 04 Apr 2020 15:37:59 +0000