Molecule Details

MIC-SGC-657978c3-1 View Submission
O=C(Cc1ccccc1)N(Cc1cccnc1)C(=O)NC1CC1
Molecular Properties
SMILES:
O=C(Cc1ccccc1)N(Cc1cccnc1)C(=O)NC1CC1
MW: 309.369
Fraction sp3: 0.28
HBA: 3
HBD: 1
Rotatable Bonds: 5
TPSA: 62.3
cLogP: 2.5249
Covalent Warhead: ✗
Covalent Fragment: ✗

Filter93_acetyl_urea

Cc1cc(CN(C)C(=O)NC2CC2)no1

AAR-POS-d2a4d1df-9

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CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8

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O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11

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CN1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1

AAR-POS-d2a4d1df-20

View

O=C(Cc1ccccc1)N(Cc1cccnc1)C(=O)NCC1CC1

MIC-SGC-657978c3-3
0.681

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O=C(NC1CC1)N(Cc1cccnc1)C(=O)c1ccccc1

MIC-SGC-657978c3-2
0.632

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O=C(Cc1ccccc1)N(C(=O)NC1CC1)c1cccnc1

MIC-SGC-657978c3-7
0.571

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O=C(NCC1CC1)N(Cc1cccnc1)C(=O)c1ccccc1

MIC-SGC-657978c3-4
0.443

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O=C(Cc1ccccc1)N(C(=O)NCC1CC1)c1cccnc1

MIC-SGC-657978c3-5
0.430

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O=C(Cc1ccccc1)Nc1cccnc1

SAN-PRS-52b81272-2
0.406

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O=C(NC1CC1)N(C(=O)c1ccccc1)c1cccnc1

MIC-SGC-657978c3-8
0.395

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Cc1cc(CN(C(=O)Cc2cccc(Cl)c2)C(=O)NC2CC2)no1

TRY-UNI-9f475305-7
0.391

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Cc1cc(CN(C(=O)Cc2cccc(C#N)c2)C(=O)NC2CC2)no1

TRY-UNI-9f475305-6
0.374

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O=C(CN(C(=O)Nc1ccccc1)c1cccnc1)NC1CC1

SIM-SYN-a98e6a07-2
0.373

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O=C(CN(Cc1cccnc1)C(=O)NC1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCOCC1

SCO-CSI-e30c12ee-1
0.370

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O=C(Cc1cccnc1)NCc1ccccc1

NAU-LAT-64f4b287-9
0.361

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O=C(Nc1ccccc1)N(Cc1ccccc1)c1cccnc1

WIL-UNI-5578df48-8
0.359

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O=C(Cc1cccnc1)N(C1CCC(O)CC1)C1(c2ccccc2)CCCCC1

WAR-XCH-b0339bbe-21
0.348

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CC(=O)Nc1cnc(N(C(=O)Cc2ccccc2)c2cccnc2)[nH]1

IAN-BAS-5ff43d1c-1
0.337

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O=C(Nc1cccnc1)N(Cc1ccccc1)c1ccccc1

WIL-UNI-5578df48-3
0.333

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O=C(Cc1ccccc1)Nc1cccnc1CNC(=O)NC1CC1

SIM-DEM-1d7050d3-1
0.326

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ON(Cc1cccnc1)c1cncnc1

MAR-TRE-85681e92-95
0.324

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CC(OCC1CCCCO1)C(=O)N(CCc1ccccc1)Cc1cccnc1

BAR-COM-4e090d3a-55
0.323

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O=C(Cc1ccccc1)Nc1cnccc1CCNC(=O)NC1CCCCC1

DAR-DIA-03336633-7
0.323

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O=C(Nc1cccnc1)NC1CCC(F)CC1

FRA-FAC-9ed5a63a-3
0.321

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NC(=O)[C@@H]1CN(Cc2cccnc2)C[C@H]1c1ccccc1

DUN-NEW-d8381160-1
0.318

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Cn1cc(CNC(=O)N(CCc2ccccc2)Cc2cccnc2)nn1

BAR-COM-4e090d3a-47
0.316

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O=C(Nc1ccccc1)N(c1ccccc1)c1cccnc1

WIL-UNI-5578df48-6
0.316

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O=C(Nc1cccnc1)N(c1ccccc1)c1ccccc1

WIL-UNI-5578df48-2
0.315

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O=C(Nc1ccc(N(Cc2cc(F)co2)C(=O)Cc2cccnc2)cc1)c1ccccc1

RUT-UNI-630c5802-14
0.314

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O=C(Nc1ccc(N(Cc2ccsc2)C(=O)Cc2cccnc2)cc1)c1ccccc1

RUT-UNI-630c5802-2
0.313

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O=C(Nc1ccccc1)C1CCN(C(=O)C(Cl)Cc2cccnc2)CC1

BEN-DND-031a96cc-1
0.312

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Cc1ccncc1NC(=O)Cc1ccccc1

TRY-UNI-714a760b-5
0.312

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O=C(CC1(Cc2ccccc2)CCCC1)Nc1cccnc1

CHR-SOS-59746812-1
0.310

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Cn1ccc(CN(C(=O)Cc2cccnc2)c2ccc(NC(=O)c3ccccc3)cc2)c1

RUT-UNI-630c5802-6
0.307

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O=C(Cc1cccnc1)Nc1cccc(OC2CC(=O)N2)c1

RAL-MED-2de63afb-1
0.307

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O=C(CC1(Cc2ccccc2)CCCCC1)Nc1cccnc1

CHR-SOS-59746812-5
0.306

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O=C(Nc1ccc(N(Cc2csc(F)c2)C(=O)Cc2cccnc2)cc1)c1ccccc1

RUT-UNI-630c5802-10
0.304

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O=C(Nc1cccnc1)C(C1CCCCC1)S(=O)(=O)NCCc1ccccc1

MAK-UNK-b2c98f02-5
0.302

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O=C(CC1(c2ccccc2)CCCC1)Nc1cccnc1

CHR-SOS-f7373dd1-4
0.301

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N#Cc1ccccc1NC(=O)Cc1cccnc1

ANT-DIA-3c79be55-2
0.300

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CC(=O)NCCc1ccncc1N(CC(=O)NC1CC1)C(=O)Nc1ccccc1

SIM-SYN-a98e6a07-4
0.300

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O=C(Nc1cccnc1)N(c1ccccc1)N1CCC(O)CC1

ASH-UNK-40b46b30-9
0.299

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CC(=O)N(C(=O)Nc1ccccc1)c1cccnc1

DAR-DIA-fc970077-9
0.299

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CCc1ccc(CN(Cc2cccnc2)C(=O)C2CCN(C(=O)CCl)CC2)cc1

SAD-SAT-29425be4-27
0.298

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O=C(NCC1CC1)N(C(=O)c1ccccc1)c1cccnc1

MIC-SGC-657978c3-6
0.298

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O=C(CCS(=O)(=O)Cc1ccccc1)Nc1cccnc1

MAR-TRE-04c86cea-97
0.298

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O=C(NC1CC1)C1CCN(c2ccccc2)C(=O)N1c1cccnc1

SIM-SYN-a98e6a07-5
0.297

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O=C(Nc1ccccc1)C1CC2CC1CN2C(=O)C(Cl)Cc1cccnc1

MAK-UNK-10799360-24
0.296

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NS(=O)(=O)Cc1cccc(NC(=O)N(CC(=O)NC2CC2)c2cccnc2)c1

SIM-SYN-a98e6a07-3
0.296

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O=C(Nc1cccnc1)NC1CCCCC1

ALE-HEI-f28a35b5-8
0.295

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O=C(CC1(c2ccccc2)CCCCC1)Nc1cccnc1

CHR-SOS-f7373dd1-1
0.294

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O=C(Cc1cccnc1)Nc1cccc(OC2CC(=NO)C2)c1

ANT-OPE-6e66bf84-1
0.293

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O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11
0.292

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O=C(Cc1cccnc1)N(c1cccc2cc[nH]c12)C1CCC(O)CC1

DUN-NEW-f8ce3686-15
0.292

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ON(Cc1cccnc1)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-66
0.291

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O=C(Cc1cncc(Cl)c1)Nc1cccnc1

DAR-DIA-23aa0b97-16
0.291

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O=C(Cc1cncnc1)Nc1cccnc1

SAD-SAT-24589cd1-4
0.289

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N#Cc1cncc(NC(=O)Cc2cccnc2)c1

DAR-DIA-23aa0b97-6
0.289

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N#Cc1cccc(NC(=O)Cc2cccnc2)c1

DAR-DIA-23aa0b97-4
0.289

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O=C(Nc1ccccc1)N(c1ccc(F)cc1)c1cccnc1

WIL-UNI-5578df48-7
0.289

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N#Cc1ccc(O)c(NC(=O)Cc2cccnc2)c1

BEN-DND-61647d40-8
0.289

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O=C(Nc1cccnc1)N[C@@H]1CC[C@H]2O[C@@H]2C1

FRA-FAC-9ed5a63a-4
0.289

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CN(C)c1ccc(N(Cc2ccsc2)C(=O)Cc2cccnc2)cc1

PET-UNK-55f647aa-3
0.289

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O=C(Cc1ccccc1)Nc1c[nH]c2nccc(NC(=O)NC3CCCCC3)c12

DAR-DIA-03336633-13
0.289

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Cc1c(N)cncc1NC(=O)Cc1ccccc1

TRY-UNI-714a760b-2
0.287

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O=C(Cc1ccccc1)Nc1cccc(OC2CC(=O)N2)c1

RAL-MED-2de63afb-6
0.287

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O=C(NC1CC1)C1CCCN(c2ccccc2)C(=O)N1c1cccnc1

SIM-SYN-a98e6a07-6
0.287

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Nc1ccc(NC(=O)[C@@H]2CCCN2C(=O)Cc2ccccc2)cn1

MAR-TRE-74c6519b-24
0.287

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CON=C1CC(Oc2cccc(NC(=O)Cc3cccnc3)c2)C1

ANT-OPE-6e66bf84-2
0.287

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O=C(CC1(Cc2cccnc2)CCCC1)Nc1cccnc1

CHR-SOS-59746812-2
0.286

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O=C(Cc1ccc(Cl)cc1)Nc1cccnc1

MAK-UNK-a7b37c5e-4
0.286

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O=C(C[C@H](NCc1ccccc1)C(=O)O)Nc1cccnc1

MAR-TRE-74c6519b-47
0.286

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O=C(Nc1ccccc1)N(c1cccnc1)c1ccccn1

DAR-DIA-fc970077-14
0.286

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O=C(NCc1cccnc1)[C@H]1CCC[C@H]1c1ccsc1

ANT-DIA-045cfdc4-5
0.286

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O=C(CC1CCCC(S(=O)(=O)NCCc2ccccc2)C1)Nc1cccnc1

MAK-UNK-b2c98f02-8
0.284

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Cc1cc(CN(C(=O)NC2CC2)C(=O)C(C)c2cccc(Cl)c2)no1

TRY-UNI-9f475305-8
0.284

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O=C(Nc1cccnc1)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1

KEI-TRE-d5e2018a-71
0.284

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O=C(CC1(Cc2cccnc2)CCCCC1)Nc1cccnc1

CHR-SOS-59746812-6
0.282

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O=C(c1cnccn1)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-11
0.282

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O=C(CCl)N1CCN(Cc2cccnc2)CC1

DRR-IMP-38dce17f-4
0.282

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O=C(Cc1ccccc1)Nc1cccnc1Cl

MAK-UNK-a7b37c5e-3
0.282

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O=C(Cc1ccc(F)cc1)Nc1cccnc1

MAK-UNK-a7b37c5e-5
0.282

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CN(CC(=O)NCc1nc2ccccc2c(=O)[nH]1)Cc1cccnc1

MAR-TRE-c8530538-92
0.281

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

WAR-XCH-bdd24732-28
0.281

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O=C(Nc1cccnc1)N(CCC[N+](=O)[O-])c1ccccc1

EMI-TUK-a58865cc-4
0.281

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O=C(Cc1ccccc1)Nc1cncc2ccccc12

RAL-THA-2d450e86-1
0.280

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ON(Cc1cccnc1)c1c[nH]nc1CCl

MAR-TRE-423310b6-43
0.280

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COc1ccc(N(C(=O)Nc2ccccc2)c2cccnc2)cc1

WIL-UNI-5578df48-5
0.279

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O=C(Cc1cccc(C2CC2)c1O)Nc1cccnc1

MAK-UNK-c749d764-13
0.279

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Cc1cc(CN(C(=O)NC2CC2)C2(C)C(O)CCCN2Cc2ccccc2)no1

IFT-SAT-023cfffe-5
0.279

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O=S(=O)(CCc1ccccc1)Nc1cccnc1

NAU-LAT-445f63e5-1
0.278

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O=C(Cc1ccsc1)Nc1cccnc1

DAR-DIA-842b4336-10
0.278

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O=C(Nc1cccnc1)NC1(Cc2ccccc2)CCOCC1

NAU-LAT-445f63e5-6
0.278

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O=C(CNC(=O)N[C@@H]1CCS(=O)(=O)C1)Nc1cccnc1

MAR-TRE-7f7bb9f0-68
0.278

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CCc1ccc(CN(Cc2cccnc2)C(=O)C2CC(=O)Nc3ccccc32)cc1

MAT-POS-b5746674-1
0.277

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O=C(Cc1cccnc1)N(C1CCC(O)CC1)C1(C#CC2CCCCC2)CCCCC1

WAR-XCH-b0339bbe-6
0.277

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O=C(CCl)N(c1cccnc1)C1CCS(=O)(=O)C1

DAN-PUR-3907f623-3
0.277

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O=C(Nc1cccnc1)N(c1ccccc1)c1ccc(F)cc1

WIL-UNI-5578df48-1
0.277

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O=C(Cc1cccnc1)Nc1cc(Cl)ccc1O

BEN-DND-61647d40-18
0.277

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Cc1ccc(S(=O)(=O)N2CCN(C(=O)N(C)Cc3cccnc3)CC2)cc1

SIM-SYN-3099a863-3
0.277

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O=C(CC1CCC(S(=O)(=O)NCCc2ccccc2)CC1)Nc1cccnc1

MAK-UNK-b2c98f02-9
0.276

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O=C(Cc1cnccc1CCNC(=O)NC1CCCCC1)Nc1ccccc1

DAR-DIA-03336633-2
0.276

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O=C(Cc1ccccc1Cl)Nc1cccnc1

MAK-UNK-a7b37c5e-1
0.275

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Discussion:

Contributor: Micael Rodrigues Cunha, SGC@UNICAMP - Thu, 26 Mar 2020 18:20:52 +0000