Molecule Details

MIC-SGC-657978c3-6 View Submission
O=C(NCC1CC1)N(C(=O)c1ccccc1)c1cccnc1
Molecular Properties
SMILES:
O=C(NCC1CC1)N(C(=O)c1ccccc1)c1cccnc1
MW: 295.342
Fraction sp3: 0.24
HBA: 3
HBD: 1
Rotatable Bonds: 4
TPSA: 62.3
cLogP: 2.848
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

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

MIC-SGC-657978c3-8
0.635

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

MIC-SGC-657978c3-5
0.594

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

MIC-SGC-657978c3-4
0.542

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

MIC-SGC-657978c3-3
0.430

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

MIC-SGC-657978c3-2
0.403

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

MIC-SGC-657978c3-7
0.390

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

DAR-DIA-fc970077-9
0.386

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O=C(NCC1CCCCC1)c1cccnc1

SAN-PRS-52b81272-1
0.380

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

SIM-SYN-a98e6a07-2
0.354

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

WIL-UNI-5578df48-7
0.351

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O=C(Nc1ccccc1)N(c1ccccc1)c1cccnc1

WIL-UNI-5578df48-6
0.347

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N[C@@H]1CCC[C@H](C(=O)NC[C@@H]2C[C@H]2C(=O)N(C(=O)Nc2ccccc2)c2cccnc2)C1

MED-UNK-40f14d64-1
0.343

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O=C(Nc1ccccc1)N(Cc1ccccc1)c1cccnc1

WIL-UNI-5578df48-8
0.338

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C[C@]1(CNC(=O)[C@H]2CCC[C@@H](N)C2)C[C@H]1C(=O)N(C(=O)Nc1ccccc1)c1cccnc1

MED-UNK-cd1acb4a-1
0.337

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CC(C)(C)OC(=O)N(C(=O)N(c1ccccc1)c1ccc(F)cc1)c1cccnc1

WIL-UNI-5578df48-34
0.333

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N[C@@H]1CCC[C@H](C(=O)NC[C@@H]2C[C@H]2C(=O)N(C(=O)Nc2ccccc2)c2cccnc2)[C@@H]1O

MED-UNK-55e26634-1
0.330

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O=C(Nc1cccnc1)N(c1ccccc1)c1ccccc1

WIL-UNI-5578df48-2
0.329

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

ASH-UNK-40b46b30-9
0.325

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

WIL-UNI-5578df48-5
0.321

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

WIL-UNI-5578df48-1
0.321

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O=C(Nc1ccccc1)N(c1cccnc1)c1ccccn1

DAR-DIA-fc970077-14
0.312

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O=C(CC1CCC(F)CC1)Nc1cccnc1

FRA-FAC-9ed5a63a-2
0.312

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O=C(C[C@H]1CC[C@@H](F)CC1)Nc1cccnc1

MED-UNK-e6e8ef8a-2
0.312

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N#CNC(=O)N(c1ccccc1)C(C(=O)NCC(=O)c1cccnc1)c1cccnc1

PRA-FNM-52fd7fdf-1
0.304

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CS(=O)(=O)N1CCC(CNC(=O)C(=O)Nc2cccnc2)CC1

MAR-TRE-7f7bb9f0-33
0.302

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N=C(N)c1cccc(N(C(=O)Nc2cccnc2)c2ccccc2)c1

EMI-TUK-a58865cc-1
0.302

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O=C(O)c1cccc(N(C(=O)Nc2cccnc2)c2ccccc2)c1

EMI-TUK-a58865cc-3
0.301

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CC(=O)NCc1ccc(C(=O)N(c2ccccc2)c2cccnc2)[nH]1

JAC-SHE-fc18d444-1
0.299

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O=C(Nc1cccnc1)N(CCC1CC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-8
0.299

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N=C(N)CCCN(C(=O)Nc1cccnc1)c1ccccc1

EMI-TUK-a58865cc-7
0.298

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O=C(Cc1ccccc1)N(Cc1cccnc1)C(=O)NC1CC1

MIC-SGC-657978c3-1
0.298

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O=C(Nc1cccnc1)N(Cc1ccccc1)c1ccccc1

WIL-UNI-5578df48-3
0.296

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CC(=O)Nc1ncn(N(C(=O)Oc2ccccc2)c2cccnc2)n1

BEN-BAS-589c65df-1
0.295

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N#CNC(=O)N(c1ccccc1)C(C(=O)NCC(c1cccnc1)C1CCOCC1)c1cccnc1

PRA-FNM-00b4ace8-1
0.294

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CC(C)(C)OC(=O)N(C(=O)Nc1cccnc1)c1ccccc1

WIL-UNI-5578df48-4
0.293

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C=CC(=O)NC(C(=O)NCC1CCCC1)c1cccnc1

NIM-UNI-bb9030bf-11
0.291

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O=C(O)CCCN(C(=O)Nc1cccnc1)c1ccccc1

EMI-TUK-a58865cc-5
0.289

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

DAN-PUR-3907f623-3
0.287

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N[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)NCC(=O)Nc1cccnc1

MAR-TRE-b77b7921-71
0.287

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C=CC(=O)N(C(=O)Cc1cccc(OC2CC(=O)N2)c1)c1cccnc1

TRY-UNI-69298daf-5
0.287

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CS(=O)(=O)NCN(C(=O)Nc1cccnc1)c1ccccc1

ASH-UNK-40b46b30-3
0.286

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O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11
0.286

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N#Cc1cccc(N(CCC2CC2)C(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-9
0.286

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

RUT-UNI-630c5802-14
0.284

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C=CC(=O)NC(C(=O)NCC1CCCCC1)c1cccnc1

NIM-UNI-bb9030bf-10
0.284

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O=C(CC1(Oc2ccccc2)CC1)Nc1cccnc1

CHR-SOS-70e4c98a-6
0.284

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O=C(Cc1cccnc1)NCc1ccccc1

NAU-LAT-64f4b287-9
0.284

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C=C(C(=O)Nc1ccccc1)c1cccnc1

BEN-DND-031a96cc-8
0.284

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O=C(Nc1cccnc1)NC1CCC(F)CC1

FRA-FAC-9ed5a63a-3
0.282

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N[C@@H]1CCC[C@H](C(=O)NC[C@@H]2C[C@H]2C(=O)N(C(=O)Nc2cccc(Br)c2)c2cccnc2)C1

MED-UNK-91aaf3ac-1
0.282

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O=C(CCl)N(c1cccnc1)[C@@]1(Oc2ccccc2)CCCOC1

BEN-BAS-edf2ae6d-1
0.281

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NC(N)=NCCN(C(=O)Nc1cccnc1)c1ccccc1

EMI-TUK-a58865cc-6
0.279

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C[C@H]1CC[C@H](CC(=O)Nc2cccnc2)CC1

MED-UNK-e6e8ef8a-3
0.278

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O=C(CN(C(=O)Nc1ccccc1)c1cccnc1)N1CCN(S(=O)(=O)c2ccccc2)CC1

SIM-SYN-a98e6a07-1
0.278

View
O=C(CCl)N1CCN(c2c(F)cc(N(CC3CC3)C(=O)c3cccnc3)cc2F)CC1

NIM-UNI-310206f0-46
0.278

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O=C(CC1(Oc2ccccc2)CCC1)Nc1cccnc1

CHR-SOS-70e4c98a-8
0.277

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

EMI-TUK-a58865cc-4
0.276

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CS(=O)(=O)c1ccc(N(C(=O)Nc2cccnc2)c2ccccc2)cn1

MAK-UNK-f0bfc2e0-1
0.276

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O=C(Nc1cccnc1)N(c1ccccc1)c1cccc([N+](=O)[O-])c1

EMI-TUK-a58865cc-2
0.276

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CNCC1CC1(C(=O)Nc1cccnc1)c1ccccc1

ADA-UNI-f8e79267-6
0.274

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O=C(Cn1c(=O)n(-c2ccccc2)c2ncccc21)NCC1CCCCC1

MAR-TRE-f6f5f473-53
0.274

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CC(C)(C)OC(=O)N(C(=O)Nc1ccc(CCNC(=N)N)cc1)c1cccnc1

WIL-UNI-5578df48-37
0.274

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N=C(N)Cc1cnccc1CC(=O)c1ccccc1

ERI-WAB-56c49854-1
0.273

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CS(=O)(=O)NCC(c1ccccc1)C1CCC(c2cccnc2)CC1

MAK-UNK-f0bfc2e0-2
0.273

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CC(C)(C)c1ccc(N(C(=O)c2ccccc2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-02c6a514-11
0.272

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O=C1CC(c2cccnc2)CCN1c1ccccc1

DAR-DIA-fc970077-4
0.272

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N[C@@H]1CCC[C@H](C(=O)NC[C@@H]2C[C@H]2C(=O)N(C(=O)Nc2ccccc2-c2cocn2)c2cccnc2)C1

MED-UNK-8b115213-1
0.271

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

MAK-UNK-b2c98f02-9
0.271

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O=C(N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O)c1cccnc1

MAR-TRE-e86a56b5-35
0.271

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CCC(C(=O)Nc1cccnc1)N(c1ccccc1)S(C)(=O)=O

KEI-TRE-d5e2018a-81
0.271

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O=C(CC1(Oc2ccccc2)CCCC1)Nc1cccnc1

CHR-SOS-70e4c98a-3
0.271

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C=CC(=O)N(C(=O)Cc1cccc(Cl)c1)c1cccnc1

PET-UNK-e8c7a26f-2
0.271

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N[C@@H]1CC[C@@H](C(=O)NCC(=O)Nc2cccnc2)C1

MAR-TRE-74c6519b-91
0.271

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O=C(Cc1ccccc1)Nc1cccnc1

SAN-PRS-52b81272-2
0.270

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O=C(Nc1cccnc1)Oc1ccccc1

SAN-PRS-52b81272-3
0.270

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O=C(CC1CCCCC1)Nc1cccnc1

FRA-FAC-9ed5a63a-1
0.269

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O=C(Nc1cccnc1)OC1CCCCCC1

JOH-IMS-62aeb97d-1
0.269

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O=C(CC1CCCCC1)Nc1cccnc1

AAR-POS-d2a4d1df-13
0.269

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O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9
0.269

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O=C1NC(CCC(=O)N(c2cccnc2)c2c[nH]c3ncncc23)CC1F

LEO-EVO-0d2ed6fc-3
0.269

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O=C(CSc1ccccn1)N(c1cccnc1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-43
0.269

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C=CC(=O)N(C(=O)Cc1cc(C#N)cc(OC2CC(=O)N2)c1)c1cccnc1

TRY-UNI-69298daf-6
0.267

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

BAR-COM-4e090d3a-55
0.267

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O=C(NCCN1CC2CC1CN2C(=O)CCl)c1cccnc1

MAK-UNK-ec98eaf6-20
0.267

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CC(C)(C)OC(=O)N(C(=O)Nc1ccc(CC(=O)NC(N)=O)cc1)c1cccnc1

WIL-UNI-5578df48-36
0.266

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O=C(C[C@@]1(C(=O)Nc2cccnc2)CCNC1)Nc1cccnc1

MAR-TRE-7f7bb9f0-46
0.265

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O=C(CC1(c2ccccc2)CCCC1)Nc1cccnc1

CHR-SOS-f7373dd1-4
0.265

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

RUT-UNI-630c5802-6
0.265

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O=C(c1ccccc1)N(CC1CCCCC1)S(=O)(=O)c1ccccc1F

WAR-XCH-bdd24732-37
0.264

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O=C(CC1(Oc2ccccc2)CCCCC1)Nc1cccnc1

CHR-SOS-70e4c98a-1
0.264

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CNC(=O)Nc1cncc(N(CC2CC2)C(=O)c2ccncc2)c1

BEN-BAS-26f6b627-1
0.264

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

NAU-LAT-3f5f3993-1
0.264

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NC(=O)C1CCN(C/C=C(\C(=O)Nc2ccccc2)c2cccnc2)CC1

BEN-DND-031a96cc-7
0.263

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COC(=O)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-3
0.263

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O=C(Nc1cccnc1)N(CCC1CCCCC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-12
0.263

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

RUT-UNI-630c5802-10
0.262

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O=C(c1cnccn1)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-11
0.262

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CC(C)C(CNC(=O)Nc1cccnc1)Nc1ccccc1

SAD-SAT-689b7d5a-4
0.262

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

IAN-BAS-5ff43d1c-1
0.261

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C=CC(=O)NC(C(=O)NCC1CCCC1=O)c1cccnc1

NIM-UNI-bb9030bf-12
0.261

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Discussion:

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