Molecule Details

KUS-THE-322b9b63-15 View Submission
CC(=O)N1CCN(c2nnc(C3CCC(=O)N3)n2CC(=O)Nc2c(C)cccc2C)CC1
3-aminopyridine-like Ordered Check Availability on Manifold
Molecular Properties
SMILES:
CC(=O)N1CCN(c2nnc(C3CCC(=O)N3)n2CC(=O)Nc2c(C)cccc2C)CC1
MW: 439.52
Fraction sp3: 0.5
HBA: 7
HBD: 2
Rotatable Bonds: 5
TPSA: 112.46
cLogP: 1.15324
Covalent Warhead: ✗
Covalent Fragment: ✔️
Source
Enamine Extended REAL: m_273170____10756708____10759894____13935884
Order Status
Ordered: 2020-04-29
Synthesis Location: enamine
Shipped: synthesis in progress

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

MAT-POS-7dfc56d9-1

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CC(C)N(C)C(=O)C1CCN(C(=O)CCl)CC1

VIR-GIT-7b3d3065-3

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O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11

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CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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CN1CCCc2ccc(S(N)(=O)=O)cc21

AAR-POS-d2a4d1df-4

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CC1CCCN(c2nnc(C3CCC(=O)N3)n2CC(=O)Nc2ccc(F)cc2)CC1

KUS-THE-322b9b63-25
0.476

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

KUS-THE-322b9b63-2
0.374

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CCSc1cc(Cn2c(C3CCC(=O)N3)nnc2N2CCC(C(N)=O)CC2)ccn1

KUS-THE-322b9b63-12
0.366

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Cc1nnc(Cn2c(C3CCC(=O)N3)nnc2N2CCNC(=O)C2)s1

KUS-THE-322b9b63-22
0.365

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O=C(Cc1cccc(F)c1)NCCn1c(C2CCC(=O)N2)nnc1N1CCSCC1

KUS-THE-322b9b63-11
0.362

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O=C1CCC(c2nnc(N3CCC(CO)CC3)n2CCSc2ccccc2)N1

KUS-THE-322b9b63-23
0.362

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Cc1nc(Cn2c(C3CCC(=O)N3)nnc2N2CCNC(=O)C2)sc1C

KUS-THE-322b9b63-21
0.358

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NC(=O)C1CCN(c2nnc(C3CCC(=O)N3)n2CCc2cc(F)cc(F)c2)CC1

KUS-THE-322b9b63-16
0.352

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Cc1nc(CCn2c(C3CCC(=O)N3)nnc2N2CCOC(C)(C)C2)n[nH]1

KUS-THE-322b9b63-5
0.351

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O=C1CN(c2nnc(C3CCC(=O)N3)n2CCc2ccsc2)CCN1

KUS-THE-322b9b63-17
0.349

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Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)CCl)CC1

TAT-ENA-80bfd3e5-30
0.344

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CC(C)(Cn1c(C2CCC(=O)N2)nnc1N1CCCC(C(N)=O)C1)c1ccccc1F

KUS-THE-322b9b63-14
0.339

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O=C1CN(c2nnc(C3CCC(=O)N3)n2CCn2cc(Cl)cn2)CCN1

KUS-THE-322b9b63-7
0.312

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Cn1cc(Nc2nnc(C3CCC(=O)N3)n2CCN2CCCC(C)(C)C2)cn1

KUS-THE-322b9b63-8
0.293

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Cc1cccc(C)c1NC(=O)CN1C(=O)C(=O)c2ccccc21

LOR-NOR-30067bb9-17
0.293

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Cc1cccc(-c2noc(-c3cccn4c(=O)n(CC(=O)Nc5c(C)cccc5C)nc34)n2)c1

KOV-VNK-5e1a909f-33
0.282

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CC(=O)N1CCN(CC(=O)Nc2nnccc2C)CC1

BEN-DND-6de5dfa0-22
0.278

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Cc1cccc(C)c1NC(=O)Cn1nc2c(-c3nc(-c4cccc(F)c4)no3)cccn2c1=O

KOV-VNK-5e1a909f-35
0.278

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Cc1cccc(C)c1NC(=O)Cn1nc2c(-c3nc(-c4ccc(Cl)cc4)no3)cccn2c1=O

KOV-VNK-5e1a909f-24
0.274

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CC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-93268d01-8
0.263

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CC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

EDJ-MED-3c65e9ce-1
0.263

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Cc1cccc(C)c1NC(=O)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-3bfdcef2-1
0.261

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CC(=O)N1CCN(CC(=O)Nc2cnccc2C2CC2)CC1

EDJ-MED-3c65e9ce-2
0.260

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CC(=O)N1CCN(CC(=O)Nc2cnncc2C)CC1

BEN-DND-6de5dfa0-23
0.258

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CC(=O)N1CCN(CC(=O)Nc2cnccc2C)C(=O)C1

BEN-DND-22e6b372-1
0.255

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CC(=O)N1CCN(CC(=O)Nc2cncc(C)c2)CC1

BEN-DND-6de5dfa0-18
0.250

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CC(=O)N1CCN(CC(=O)Nc2cnccc2-c2ccccc2)CC1

EDJ-MED-3c65e9ce-3
0.241

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Cc1ccncc1NC(=O)CN1CCNC(=O)C1

BEN-DND-6de5dfa0-4
0.240

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COc1ccncc1NC(=O)CN1CCN(C(C)=O)CC1

BEN-DND-6de5dfa0-21
0.240

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CC(=O)N1CCN(c2cccc(NC(=O)N3CCOCC3)c2)CC1

WIL-LEE-23e8b574-8
0.240

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Cc1ccncc1NC(=O)CN1CCNC(=O)C1

BEN-DND-09b88bf4-4
0.240

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CCn1c(=O)n(CC(=O)Nc2c(C)ccnc2C)c2ccccc21

BAR-COM-0f94fc3d-51
0.240

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CC(=O)N1CCN(CC(=O)Nc2cncnc2C)CC1

BEN-DND-6de5dfa0-24
0.240

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

LON-WEI-b8d98729-4
0.238

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

JAN-GHE-1d98ec1c-7
0.238

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COc1cccc(C(F)C2CCN(C(C)=O)CC2)c1

JON-UNI-bb9dc649-6
0.238

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CC(=O)N1CCN(C(C(=O)Nc2cnccc2C)c2cccc(Cl)c2)CC1

NAU-LAT-a5c7d7cb-3
0.237

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CC(=O)N1CCN(C(C(=O)Nc2cnccc2C)c2cccc(Cl)c2)CC1

VLA-UCB-05e51b3f-2
0.237

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CC(=O)N1CCN(C(C(=O)Nc2cnccc2C)c2cccs2)CC1

MAK-UNK-902cc841-15
0.236

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CC(=O)N1CCN(CC(=O)Nc2cncc3ccccc23)CC1

NAU-LAT-a5c7d7cb-1
0.236

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CC(=O)N1CCN(CC(=O)Nc2cncc3ccccc23)CC1

NIR-THE-d08c3b48-1
0.236

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CC(=O)N1CCN(CC(=O)Nc2cncc3ccccc23)CC1

BEN-DND-6de5dfa0-11
0.236

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CC(=O)N1CCN(CC(=O)Nc2cncc3ccccc23)CC1

ALP-POS-6747fa38-1
0.236

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CC(=O)N1CCN(CC(=O)Nc2cncc3ccccc23)CC1

VLA-UCB-05e51b3f-1
0.236

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CC(=O)N1CCN(CC(=O)Nc2cnccc2Cl)CC1

BEN-DND-6de5dfa0-19
0.235

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CC(=O)N1CCN(C(C(=O)Nc2cnccc2C)c2ccsc2)CC1

MAK-UNK-902cc841-17
0.234

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CC(=O)N1CCCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-6de5dfa0-6
0.234

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CC(=O)N1CCN(CC(=O)N(C)c2cnccc2C)CC1

BEN-DND-6de5dfa0-17
0.233

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CC(=O)N1CCN(CNC(=N)Nc2ccc(F)cc2)CC1

ISA-SCH-8e98219b-2
0.232

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COc1cccc(-n2cc(CN3CCN(C(C)=O)CC3)nn2)c1

JOH-UNK-14e6adc5-8
0.231

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Cc1cccc(-c2nnnn2C2CC2C)c1NC(=O)CCc1cccnc1

BAR-COM-4e090d3a-8
0.231

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Cc1cccc(N2CCN(C(=O)c3c[nH]c(=O)c4ccccc34)CC2)c1C

UNK-UNK-2ede4078-96
0.230

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O=C1CCC(c2ccc(N(C(=O)c3cocn3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)cc2)N1

ALP-POS-95f71980-34
0.229

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CC(=O)N1CCN(CC(=O)Nc2cnccc2C(F)(F)F)CC1

BEN-DND-6de5dfa0-20
0.229

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Cc1cc(C)c(NC(=O)Cn2nc3c(-c4nc(-c5ccccc5)no4)cccn3c2=O)c(C)c1

KOV-VNK-5e1a909f-20
0.228

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CC(=O)N1CCN(CNC(=O)c2cnccc2C)CC1

BEN-DND-6de5dfa0-26
0.228

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Cc1cc(C)c(NC(=O)Cn2nc3c(-c4nc(-c5cccc(F)c5)no4)cccn3c2=O)c(C)c1

KOV-VNK-5e1a909f-34
0.227

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CC(=O)N1CCN(C(C)C(=O)Nc2cnccc2C)CC1

BEN-DND-6de5dfa0-10
0.225

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CC(=O)NC1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-6de5dfa0-14
0.224

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O=C(COCC(=O)N1CCN(c2ccc(F)cc2)CC1)Nc1cccnc1

MAR-TRE-7f7bb9f0-58
0.224

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CC(=O)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1

MAK-UNK-6435e6c2-6
0.223

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CC(=O)N1CCC(NC(=O)Nc2cnccc2C)CC1

NAU-LAT-3f5f3993-2
0.223

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C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)Nc1c(C)cccc1C)c1cccnc1

NIM-NMI-8bb27a2b-6
0.223

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Cc1cc(C)c(NC(=O)Cn2nc3c(-c4nc(-c5ccc(F)cc5)no4)cccn3c2=O)c(C)c1

KOV-VNK-5e1a909f-25
0.223

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CNC(=O)Cc1c(C)cccc1CN1CCN(C(=O)CCl)CC1

STE-UNK-13e151dd-1
0.222

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CC(=O)N(C)C1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-6de5dfa0-15
0.222

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Cc1ccncc1NC(=O)C(CCc1ccccc1)c1cc(Cl)cc(OC2CC(=O)N2)c1

ALP-POS-3fc1724e-6
0.221

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Cc1cccc(C2CCCCN2C(=O)C(C)c2cncnc2)c1C

RED-RED-10c9212c-37
0.221

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Cc1ccncc1NC(=O)CN1CCCC1=O

BEN-DND-22e6b372-4
0.221

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CCCCC(C(=O)Nc1cnccc1C)c1cc(Cl)cc(OC2CC(=O)N2)c1

JAN-GHE-f4ca5a00-15
0.220

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CC(=O)N1CCN(C(c2ccccc2)N2CCC(O)CC2)CC1

WIL-LEE-23e8b574-5
0.220

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CCC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1c(C)cccc1CC)c1cccnc1

ERI-UCB-fbdd3ea1-3
0.220

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Cc1cc(C(=O)N2CCN(c3cccc(C)c3C)CC2)c2ccccc2n1

UNK-UNK-2ede4078-75
0.219

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Cc1cccc(CO)c1NC(=O)NC(Cc1ccc(O)cc1)C(=O)N(CCCC(N)=O)CCN1CCCN(C(=O)CCl)C1

CHA-KIN-87c379ac-2
0.219

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COc1cccc(C(F)C(=O)N2CCN(C(C)=O)CC2)c1

JON-UNI-bb9dc649-11
0.218

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Cc1cccc(NC(=O)Cn2c(=O)n(Cc3ccncc3)c(=O)c3ncccc32)c1C

MAR-TRE-74c6519b-15
0.218

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CC(=O)N1CCN(C(CCNS(C)(=O)=O)C(=O)Nc2cnccc2C)CC1

NAU-LAT-3f5f3993-10
0.217

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C=CC(=O)N(c1cc(C(C)(C)C)n[nH]1)C(C(=O)Nc1c(C)cccc1CC)c1cccnc1

LON-WEI-b8d98729-20
0.217

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CCC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-09b88bf4-2
0.217

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CCC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-6de5dfa0-1
0.217

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Cc1ccncc1NC(=O)CN1CCCCC1=O

BEN-DND-22e6b372-3
0.217

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CCC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-03406596-7
0.217

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C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1c(C)cccc1C)c1cccnc1

NIM-NMI-8bb27a2b-22
0.217

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NC(=O)[C@H]1CCCN1C(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1

TIM-UNK-bcd886f8-1
0.217

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O=C(Cc1cncnc1)Nc1cccc(CC2CCC(=O)N2)c1

RAL-MED-2de63afb-8
0.216

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O=C1CCCCCN1CCCn1c(-c2ccc[nH]2)nnc1N1CCC(CO)CC1

KUS-THE-322b9b63-24
0.216

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O=C(NCc1cc(Cl)c(Cl)cc1N1CCOCC1)N1CCCC1c1cccnc1

JUL-TUD-06b2044f-154
0.216

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Cc1ccncc1NC(=O)CN1CCOCC1

BEN-DND-93268d01-10
0.216

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Cc1cccc(N2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)c1C

KRI-MAR-d2e3ef86-7
0.216

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CC(=O)N1CCN(CC(=O)Cn2nnc3ccccc32)CC1

NAU-LAT-3f5f3993-4
0.215

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Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1CC(NC(=O)CS(N)(=O)=O)C(C)O

MAK-UNK-af83ef51-15
0.215

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CC(=O)N1CCN(C(=O)C(=O)[C@H](C[C@@H]2CCNC2=O)NC(=O)[C@H](CC(C)C)NS(=O)(=O)NCc2ccccc2)CC1

YUN-WES-58b0dbae-1
0.214

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COCCNC(=O)Cn1c(=O)c2nnc(C)n2c2ncccc21

MAR-TRE-9c797165-74
0.214

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

MAK-UNK-c8c8f7e2-24
0.214

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CC(=O)N1CCN(Cc2cccs2)CC1

MAK-UNK-6435e6c2-2
0.213

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CC(=O)N1CCC(N(C(=O)Nc2cnccc2C)c2ccccc2)CC1

NAU-LAT-3f5f3993-1
0.212

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Cc1ccncc1NC(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-7264f48c-5
0.212

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CC(=O)Nc1cnccc1C(c1ccsc1)N1CCN(C(C)=O)CC1

MAK-UNK-902cc841-18
0.212

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Cc1ccncc1NC(=O)N1CCN(C)CC1

ALE-HEI-f28a35b5-17
0.212

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Cc1ccncc1NC(=O)N1CCN(C)CC1

SCO-VAN-260d9628-1
0.212

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Discussion:

Contributor: Kusuri Murakumo, The University of Tokyo / SHaLX Inc. - Fri, 03 Apr 2020 07:55:43 +0000