Molecule Details

VIJ-CYC-1a381570-5 View Submission
C=C1CC1C(=O)NC(C)c1ccc(S(=O)(=O)NC)cc1
Molecular Properties
SMILES:
C=C1CC1C(=O)NC(C)c1ccc(S(=O)(=O)NC)cc1
MW: 294.376
Fraction sp3: 0.36
HBA: 3
HBD: 2
Rotatable Bonds: 5
TPSA: 75.27
cLogP: 1.348
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Enamine REAL: Z2798213615
Enamine Extended REAL: s_22____2991084____12102878
MolPort: MolPort-047-327-689
Order Status
Ordered: 2020-03-31
Synthesis Location: enamine
Shipped: 2020-04-17

isolated alkene

Hetero_hetero

COC(=O)c1ccc(S(N)(=O)=O)cc1

MAT-POS-7dfc56d9-1

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Nc1cncnc1

AAR-POS-d2a4d1df-18

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CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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CNS(=O)(=O)c1ccc(C(C)NC(=O)NC(C)(C)C)cc1

VIJ-CYC-1a381570-11
0.536

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CNS(=O)(=O)c1ccc(C(C)NC(=O)C(=O)NC2CCC(NS(C)(=O)=O)CC2)cc1

VIJ-CYC-1a381570-8
0.451

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CCc1ccc(-c2noc(C(C)NC(=O)C(=O)NC(C)c3ccc(S(=O)(=O)NC)cc3)n2)cc1

VIJ-CYC-1a381570-6
0.353

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CC(NC(=O)c1cncnc1)c1ccc(S(C)(=O)=O)cc1

MAR-TRE-8190bb11-5
0.310

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CC(NC(=O)c1cncnc1)c1ccc(S(=O)(=O)N(C)C)cc1

MAR-TRE-66ac689e-3
0.293

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C=CC(=O)N1CCC(C(=O)NC(C)c2cccc(S(N)(=O)=O)c2)CC1

SAD-SAT-1f400d17-4
0.282

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CNS(=O)(=O)c1cccc(C(C)NC(=O)c2cncnc2)c1

MAR-TRE-66ac689e-27
0.278

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CC(C)COc1ccc(C(C)NC(=O)C2CCN(C(=O)CCl)CC2)cc1

SAD-SAT-29425be4-28
0.265

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C=CC(=O)NCc1ccc(C(C)NC(=O)OC(C)(C)C)cc1

VIJ-CYC-1a381570-10
0.256

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CC(NC(=O)Nc1cc(F)cc(S(N)(=O)=O)c1)c1ccc(Cl)cc1

WIL-UNI-1faa9b10-24
0.256

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

MAR-TRE-6a44bbf2-81
0.254

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CS(=O)(=O)c1ccc(C(O)C(CF)NC(=O)C(Cl)Cl)cc1

MAR-UCB-195bc32d-27
0.250

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CC(NC(=O)C(N)=O)c1cc(Cl)cc(-c2ccc(S(N)(=O)=O)cc2)c1

EDJ-MED-f073a5ff-2
0.250

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N#Cc1ccc(C(NS(=O)(=O)c2ccc(O)cc2)C(N)=O)cn1

MAK-UNK-9955b1f3-13
0.250

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Cc1ccc(C(C)NC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)cc1

WAR-XCH-b6889685-47
0.247

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C[C@H](NC(=O)COF)c1cc(Cl)cc(S(N)(=O)=O)c1

JON-UIO-82a15e73-6
0.247

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

WAR-XCH-b6889685-48
0.244

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C[C@H](NC(=O)CF)c1cc(F)cc(-c2ccc(S(N)(=O)=O)cc2)c1

JON-UIO-d28d79fe-5
0.244

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CC(=O)NC(C)c1cc(Cl)cc(-c2ccc(S(N)(=O)=O)cc2)c1

EDJ-MED-8698005e-1
0.241

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CC(NC(=O)C(=O)NC1CC1)c1cc(Cl)cc(-c2ccc(S(N)(=O)=O)cc2)c1

EDJ-MED-f073a5ff-4
0.239

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C[C@H](NC(=O)CO)c1cc(Cl)cc(S(N)(=O)=O)c1

JON-UIO-82a15e73-7
0.236

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Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)C(C)C)cc2)n1

MAR-TRE-f5c2d31c-80
0.235

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CS(=O)(=O)c1ccc(C(O)C(CO)NC(=O)C(Cl)Cl)cc1

MAR-UCB-195bc32d-25
0.233

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Cc1ccc(S(=O)(=O)NCC(=O)N2CCC(NS(N)(=O)=O)CC2)cc1

JAR-KUA-41bd5a3d-9
0.232

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

MAR-TRE-6a44bbf2-48
0.231

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

SAD-SAT-65574d3f-4
0.231

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CC(NC(=O)C=O)c1cc(Cl)cc(-c2ccc(S(N)(=O)=O)cc2)c1

EDJ-MED-f073a5ff-1
0.229

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CC(NC(=O)CCl)c1cc(Cl)cc(-c2ccc(S(N)(=O)=O)cc2)c1

DAV-CRI-14a23e73-1
0.229

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CNC(=O)N1C=CC(NC([C@@H]2CCCC[C@H]2N)S(N)(=O)=O)=CC1

JON-UNI-57097b3f-4
0.224

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CCC(=O)NCc1ccccc1S(=O)(=O)NC

JUA-UNI-b93289a4-3
0.222

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COC(=O)c1ccc(S(=O)(=O)NCc2ccc(C(C)NC(=O)OC(C)(C)C)cc2)c(Br)c1

VIJ-CYC-1a381570-1
0.221

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C[C@@H](NC(=O)CNI)c1cc(Cl)cc(S(N)(=O)=O)c1

JON-UIO-82a15e73-4
0.221

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

MAR-TRE-4b834d9a-38
0.220

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

MAR-TRE-74c6519b-14
0.220

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CC(NC(=O)CCl)c1ccc2ccc(NS(C)(=O)=O)cc2c1

TAM-UNI-d1c3dd9f-22
0.220

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Cc1ccc(S(=O)(=O)NC2CCN(C(=O)CCl)CC2)cc1

WAR-XCH-79d12f6e-4
0.218

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CNS(=O)(=O)c1cncc(NC(=O)N(c2ccccc2)C2CCCCC2)c1

BEN-BAS-2a7c309d-1
0.217

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C[C@H](NC(=O)C(F)F)c1cccc(F)c1

JON-UIO-066ce08b-14
0.217

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C[C@H](NC(=O)CS(N)(=O)=O)c1cc(P)cc(-c2ccc(P)cc2)c1

JON-UIO-82a15e73-1
0.217

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C=CC(=O)NCc1ccccc1S(=O)(=O)NC

JUA-UNI-a9dfaed1-3
0.216

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NC(=O)c1ccc(S(=O)(=O)NCC(O)c2c(F)cccc2F)cc1

WIL-UNI-1faa9b10-18
0.215

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C[C@H](NC(=O)[C@@H](C)c1ccc(F)c(F)c1)c1cccc(F)c1

JON-UIO-066ce08b-7
0.215

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Cc1ccc(C(C)NC(=O)c2cnc(C)[nH]c2=O)cn1

MAR-TRE-c8530538-72
0.215

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CS(=O)(=O)c1ccc(C(CO)NC(=O)c2cncnc2)cc1

MAR-TRE-8190bb11-47
0.215

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Cc1ccc(S(=O)(=O)NC(=O)CC#N)cc1

MAR-TRE-14ce9fd6-26
0.214

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CNS(=O)(=O)c1ccc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2c1

RAL-THA-b9d6aec1-2
0.214

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Cc1ccc(S(=O)(=O)NC(=O)Cn2ccccc2=O)cc1

JAN-GHE-4287bd1a-2
0.212

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CC(C)[C@@H](C#N)NS(=O)(=O)c1ccc(CF)cc1

VIJ-CYC-1a381570-12
0.211

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CC(NC(=O)CCl)c1cc(O)cc(Cl)c1

DAV-CRI-3edb475e-2
0.211

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

AAR-POS-0daf6b7e-10
0.211

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COc1ccc(S(=O)(=O)NCC2CCCO2)cc1C(=O)NC(C)C

MAR-TRE-fd17a9b8-8
0.211

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CCCCc1ccc(C(NC(=O)C2CCN(C(=O)CCl)CC2)C(C)C)cc1

SAD-SAT-29425be4-12
0.211

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CC(=O)N1CCN(C(O)c2cccs2)CC1CNS(=O)(=O)c1ccc(C)cc1

DOU-UNK-b5326f8f-6
0.211

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CC(C)N(C)CC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b72a1bbc-48
0.211

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CC(C)[C@H](C(=O)Nc1ccc(N)nc1)S(=O)(=O)C1CCCCC1

MAR-TRE-f6f5f473-28
0.210

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Cc1cc(C)nc(SC(C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)n1

MAR-TRE-f5c2d31c-72
0.210

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CC(=O)[C@H](NC(=O)CF)c1cc(F)cc(-c2ccc(S(N)(=O)=O)cc2)c1

JON-UIO-d28d79fe-7
0.209

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CC(NC(=O)CCl)c1ccc(O)c(Cl)c1

DAV-CRI-3edb475e-1
0.208

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CC(NC(=O)CCl)c1cc(F)cc(Cl)c1

DAV-CRI-3edb475e-6
0.208

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CNS(=O)(=O)c1ccc(C#N)c(C23CC(c4ccccc42)N(C(=O)CCl)C3)c1

MAK-UNK-10799360-18
0.208

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COc1ccc(S(=O)(=O)N2CCC(C(N)=O)CC2)cc1C(=O)NC(C)C

MAR-TRE-fd17a9b8-4
0.207

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CC(C)Cc1ccc(C(NC(=O)C2CCN(C(=O)CCl)CC2)C(C)C)cc1

SAD-SAT-29425be4-13
0.207

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COC(=O)N[C@@H](C)C(=O)NS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1

UNK-CYC-68f84b31-42
0.207

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CC(C)n1cnnc1NC(=O)C1CCOc2ccc(Cl)cc21

RAL-THA-b74298ba-3
0.207

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CC(C)n1cnnc1NC(=O)[C@H]1CCOc2ccc(Cl)cc21

EDG-MED-fe7487f8-9
0.207

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CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1

MAT-POS-b5746674-55
0.205

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CNN[C@H](C)c1cc(N)cc(-c2ccc(S(N)(=O)=O)cc2)c1

JON-UIO-82a15e73-2
0.205

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CC(C)n1cnnc1CNC(=O)C1CCOc2ccccc21

NAU-LAT-8502cac5-9
0.204

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Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(NCC(C)c2ccc(S(N)(=O)=O)cc2)c1

MAK-UNK-af83ef51-17
0.204

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CC(NC(=O)CCl)c1cc(Cl)cc(OC2C(=O)Nc3ccc(S(N)(=O)=O)cc32)c1

RIT-RIT-fdc869b4-1
0.204

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

MAR-TRE-6a44bbf2-93
0.203

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CC(C)NC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-23
0.203

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CC(NC(=O)c1cncnc1)c1cccc(S(=O)(=O)N(C)C)c1

MAR-TRE-66ac689e-22
0.202

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

MAK-UNK-df1a028e-5
0.202

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CC(NC(=O)c1cncnc1)c1ccc(N2CCCNC2=O)cc1

MAR-TRE-799db12b-99
0.202

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CNS(=O)(=O)c1ccc2ccc(CN3CCN(C(=O)CCl)CC3)cc2c1

TAM-UNI-d1c3dd9f-6
0.202

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CNS(=O)(=O)c1ccc2ccc(CN3CC4CC3CN4C(=O)CCl)cc2c1

MAK-UNK-10799360-17
0.202

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CC(NC(=O)C(=O)NCc1ccccn1)c1cc(Cl)cc(-c2ccc(S(N)(=O)=O)cc2)c1

EDJ-MED-f073a5ff-3
0.200

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CC(NC(=O)CCl)C1CCc2ccc(S(N)(=O)=O)cc2N1C

JOK-SYG-ac99ed27-1
0.200

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CC(=O)NC(c1cc(F)cc(S(N)(=O)=O)c1)C(C)F

JON-UIO-066ce08b-13
0.200

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COc1ccc(S(=O)(=O)NCCCN(C)C)cc1C(=O)NC(C)C

MAR-TRE-fd17a9b8-83
0.200

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Cc1ccc(NC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)cc1

WAR-XCH-b6889685-25
0.200

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Cc1ccc([C@H](C)NC(=O)NCc2ccccc2Cn2cccn2)cc1

AAR-UNI-c25c2f1e-17
0.200

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Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)C[C@H]2C(=O)NC2CCCCC2)cc1

DAN-MCD-881986d8-1
0.200

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CC(C)CCNC(=O)[C@H]1CC(Cc2cccnc2)=C[C@H]1c1cccc(Cl)c1

DAR-DIA-43a5904b-14
0.198

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C[C@@H](NC(=O)c1ccccc1NC(=O)CCl)c1ccccc1

MAR-TRE-6a44bbf2-57
0.198

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CC(NC(=O)c1cncnc1)c1ccc2c(c1)CC(=O)N2

MAR-TRE-4f781e27-59
0.195

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

SAD-SAT-29425be4-15
0.195

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CC(NS(=O)(=O)c1ccc(C(=O)NC(=O)c2cncnc2)cc1)C(=O)O

MAR-TRE-66ac689e-15
0.195

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C[C@H](NC(=O)C=N)c1cc(F)cc(-c2ccc(C=N)cc2)c1

JON-UIO-d28d79fe-8
0.195

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Cc1cnc2cc(C(=O)N[C@@H](C)C(N)=O)ccn12

RAF-POL-b61b4b25-6
0.195

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C[C@H](C(=O)O)c1ccc2c(c1)[nH]c1nnc(Cl)cc12

MAK-UNK-0d6072ac-27
0.195

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CCSCC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b72a1bbc-39
0.195

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CC(NC(=O)C1CCN(CCc2c[nH]c3ncccc23)CC1)c1ccccc1

MAR-TRE-3159af1a-24
0.194

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N#CCNS(=O)(=O)c1ccc(Cl)cc1

MAR-TRE-1c920f6f-71
0.194

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CNS(=O)(=O)c1ccc(C#N)c(C2CN(C(=O)CCl)Cc3ccccc32)c1

TAM-UNI-d1c3dd9f-10
0.194

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Cc1ccc(C(NC(=O)c2cncnc2)c2cccc(S(C)(=O)=O)c2)cc1

MAR-TRE-9d18ae8c-4
0.193

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C[C@@H](NC(=O)N[C@H]1CC12CC2)c1ccnc(O)c1

RAF-POL-b61b4b25-2
0.193

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COc1ccccc1NS(=O)(=O)c1csc(C(N)=O)c1

MAR-TRE-fd17a9b8-93
0.193

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CNC(=O)C(NC(=O)c1cncnc1)c1ccc(F)c(F)c1

MAR-TRE-799db12b-55
0.193

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Discussion:

Contributor: Vijay Shahani, Cyclica Inc. - Fri, 27 Mar 2020 02:34:56 +0000