Molecule Details

ROD-LAS-d5538ff9-4 View Submission
O=C(CNc1c(-c2ccccc2)nc2ccccn12)N/N=C/c1cccc2ccccc12
Molecular Properties
SMILES:
O=C(CNc1c(-c2ccccc2)nc2ccccn12)N/N=C/c1cccc2ccccc12
MW: 419.17
Fraction sp3: 0.04
HBA: 5
HBD: 2
Rotatable Bonds: 6
TPSA: 70.79
cLogP: 4.72
Covalent Warhead: ✗
Covalent Fragment: ✗
Order Status
Ordered: 2020-06-06
Synthesis Location: enamine
Shipped: 2020-06-30

imine

Oxygen-nitrogen single bond

Singel acyclic N-N bonds

Imines

acyl hydrazine

Cc1ccc(C(=O)Nc2c(-c3cnn(C)c3)nc3ccccn23)cn1

WIL-UNI-d4749f31-24
0.303

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Cc1ccc(S(=O)(=O)Nc2c(-c3cccnc3)nc3ccccn23)c(C)c1

FRA-BIO-8bf1eac9-1
0.274

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Nc1nnnn1-c1cccc(C(=O)Nc2c(-c3cccnc3)nc3ccccn23)c1

BAR-COM-4e090d3a-2
0.268

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Cc1ncsc1-c1nc2ccccc2n1CC(=O)Nc1c(-c2cccnc2)nc2ccccn12

BAR-COM-4e090d3a-1
0.265

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CS(=O)(=O)c1ccc(Nc2c(-c3ccccn3)nc3ccccn23)cc1

ROD-LAS-d5538ff9-2
0.259

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Cn1cc(C(=O)NCC(=O)NCc2ccc(-c3ccccc3)cc2)cn1

AAR-UNI-c25c2f1e-70
0.252

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O=C(CSc1ncn(-c2ccccc2)n1)Nc1cccc2ccccc12

AAR-UNI-c25c2f1e-55
0.241

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O=C(Cc1cccc(Cl)c1)Nc1nnc2ccccn12

BEN-DND-02317c5c-8
0.236

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O=C(Cc1cccc(Cl)c1)Nc1nnc2ccccn12

NAU-LAT-a5c7d7cb-12
0.236

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O=C(Cc1cccc(Cl)c1)Nc1nnc2ccccn12

PET-UNK-e44ffd04-1
0.236

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CN(C)S(=O)(=O)c1cccc(C(=O)Nc2c(-c3ccccc3)nc3sccn23)c1

TAT-ENA-80bfd3e5-1
0.235

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CN(C)S(=O)(=O)c1cccc(C(=O)Nc2c(-c3ccccc3)nc3sccn23)c1

MAT-POS-e10a589d-2
0.235

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O=C(CNC(=O)Nc1ccccc1)NCc1ccc(Cn2cccn2)cc1

AAR-UNI-c25c2f1e-64
0.234

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CC(C)(C)NC(=O)Cn1nc2c(-c3nc(-c4ccccc4)no3)cccn2c1=O

KOV-VNK-5e1a909f-36
0.233

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CCC(=O)NC[C@@H]1C[C@H]1c1cccc2ccccc12

ANT-OPE-6a16a9ad-2
0.233

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COc1ccc(NC(=O)Cn2nc3c(-c4nc(-c5ccccc5)no4)cccn3c2=O)cc1

KOV-VNK-5e1a909f-23
0.227

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Cc1ccncc1NC(=O)CNC(=O)c1nnc2ccccn12

GAB-REV-70cc3ca5-2
0.226

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NC(=O)C1CCC(CC(NC(=O)CCl)c2cccc3ccccc23)C1c1ccccc1

MED-COV-4280ac29-9
0.223

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Cc1ccc(SCC(=O)NCCCn2nc3ccccn3c2=O)cc1

AAR-UNI-c25c2f1e-85
0.222

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Cc1ccc(C)c(NC(=O)Cn2nc3c(-c4nc(-c5ccccc5)no4)cccn3c2=O)c1

KOV-VNK-5e1a909f-21
0.221

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O=C(COc1ccc2c(c1)CCC2)Nc1cccc2ccccc12

UNK-UNK-2ede4078-20
0.221

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CN(C)c1ccc(C(Cc2ccsc2)C(=O)Nc2nnc3ccccn23)cc1

ALP-POS-a3de0cb1-10
0.220

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O=C(Cc1ccccc1)Nc1cncc2ccccc12

RAL-THA-2d450e86-1
0.216

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C=CC(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1

MAK-UNK-6ca90168-2
0.216

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CC(=O)NCc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-1d44ff04-3
0.216

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O=C(Cc1n[nH]c(=O)c2ccccc12)Nc1cnc2ccccc2c1

UNK-UNK-2ede4078-83
0.216

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COC(=O)Nc1sc(C)nc1-c1ccccc1

AAR-POS-0daf6b7e-35
0.214

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CC(NC(=O)CCl)c1cccc2ccccc12

AAR-POS-d2a4d1df-39
0.214

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CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2c(N3CCOCC3)nc3ccccn3c2=O)cc1

ALP-POS-d0876c20-22
0.213

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COCc1nc2c(NC(=O)CNC(C)=O)cccn2n1

MAR-TRE-7f7bb9f0-79
0.213

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CC(=O)NCC(OC(=O)c1cncc2ccccc12)c1ccccc1

UNK-UNK-2ede4078-104
0.212

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Cc1nc2ccc(NCc3cnc4ccccn34)cn2n1

WIL-UNI-2a57d06c-13
0.212

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CN(Cc1nnc2ccccn12)C(=O)c1ccnc2ccccc12

WIL-UNI-2a57d06c-1
0.212

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CCC(F)(F)c1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

PET-UNK-8c422e11-2
0.212

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Cc1nc2ccccn2c1CC(=O)N1Cc2nc(C)n(C)c(=O)c2C1

MAR-TRE-c8530538-36
0.212

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CN(Cc1nnc2ccccn12)C(=O)c1ccnc2ccccc12

WIL-UNI-d4749f31-7
0.212

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O=C(Cc1cccc(Cl)c1)Nc1cnc2ccccn12

PET-UNK-8df914d1-2
0.211

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O=C(Cc1cccc(Br)c1)Nc1cncc2ccccc12

PET-UNK-c9c1e0d8-1
0.211

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Cc1cccc(-c2noc(-c3cccn4c(=O)n(Cc5cc(=O)n6ccccc6n5)nc34)n2)c1

KOV-VNK-5e1a909f-19
0.211

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CC[C@H](NC(=O)c1c(O)c(-c2ccccc2)nc2ccccc12)c1ccccc1

HAO-BIO-c9aafde3-4
0.211

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CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC1CCNC1=O)C(=O)Nc1cncc2ccccc12

JAN-GHE-f375bf5b-1
0.211

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O=C(Nc1cncc2ccccc12)[C@]1(CNCc2c(N3CCOCC3)nc3ccccn3c2=O)CCOc2ccc(Cl)cc21

KAD-UNI-cb0f2bbc-8
0.210

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O=C(Nc1cncc2ccccc12)C1(CNCc2c(N3CCOCC3)nc3ccccn3c2=O)CCOc2ccc(Cl)cc21

MAT-POS-24589f88-6
0.210

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Cc1ccc(CC(=O)Nc2cncc3ccccc23)cc1

RAL-THA-2d450e86-3
0.210

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

KOV-VNK-5e1a909f-20
0.209

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O=C(Cn1nc2c(-c3nc(-c4ccccc4)no3)cccn2c1=O)NC1CCCCC1

KOV-VNK-5e1a909f-37
0.209

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COCCCn1c(C(=O)Nc2cccnc2)cc2c(=O)n3ccccc3nc21

KEI-TRE-d5e2018a-11
0.209

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COCCCn1c(C(=O)Nc2cccnc2)cc2c(=O)n3ccccc3nc21

MAR-TRE-d0525fbf-35
0.209

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O=C(NCc1cnc2ccccn12)c1cnc2ccccn2c1=O

MAR-TRE-c8530538-77
0.209

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O=C(NC(CCO)c1cccc2ccccc12)c1cncnc1

MAR-TRE-9d18ae8c-94
0.209

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O=C(Cc1ccc(F)cc1)Nc1cncc2ccccc12

RAL-THA-2d450e86-7
0.208

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O=C(Nc1ccccc1)Nc1c(F)ncc2nccn12

SID-ELM-b654bfa2-6
0.208

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O=C(NS(=O)(=O)c1c(Cl)nc2ccccn12)c1cncnc1

MAR-TRE-a9136c7b-68
0.207

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Cc1ccc(/C=N/Nc2nncc3ccccc23)c(C)c1

UNK-UNK-2ede4078-9
0.207

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CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCCN2CCOCC2)c2cncc3ccccc23)cc1

ALP-POS-780445ae-2
0.207

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Cc1ccc(C(Cc2ccn(C)c2)C(=O)Nc2nnc3ccccn23)cc1

ALP-POS-8ed8d9ec-16
0.207

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CN(C)c1ccc(N(Cc2ccccc2)C(=O)Nc2nnc3ccccn23)cc1

ALP-POS-bad7201a-10
0.207

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CCc1nc(SCC(=O)Nc2cccc3ccccc23)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-70
0.207

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CCc1nc(CNC(=O)Cc2cnc3ccccn23)cc(=O)[nH]1

MAR-TRE-c8530538-12
0.207

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NC(=O)C1CCC(CC(NC(=O)CCl)c2cccc3ccccc23)C1c1ccsc1

NIR-THE-99f25457-1
0.206

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COc1ccccc1NC(=O)Cn1nc2c(-c3nc(-c4ccccc4)no3)cccn2c1=O

KOV-VNK-5e1a909f-22
0.206

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O=C(CCl)NCc1cnn(-c2ccccc2)c1

MAR-TRE-6a44bbf2-70
0.206

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O=C(Cc1cc(Cl)cc(Cl)c1)Nc1cncc2ccccc12

MAT-POS-fce787c2-2
0.206

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O=C(Cc1cc(F)cc(Cl)c1)Nc1cncc2ccccc12

RAL-THA-2d450e86-14
0.205

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

KOV-VNK-5e1a909f-40
0.205

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CN(Cc1cccc2ccccc12)c1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

LON-WEI-9739a092-8
0.205

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O=C(Cc1cncc2ccccc12)Nc1ccccc1

DAR-DIA-23aa0b97-20
0.204

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O=C(CCl)N1CCN(C(=O)c2cccc3ccccc23)CC1

MAK-UNK-6ca90168-1
0.204

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COc1ccc(CC(=O)Nc2cncc3ccccc23)cc1

RAL-THA-2d450e86-4
0.204

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O=C(c1ccccc1)N(c1cccc2ccccc12)C1CCC(O)CC1

WAR-XCH-72a8c209-4
0.204

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O=C(Nc1ccccc1)Nc1c(Cl)ncc2nccn12

SID-ELM-8b394441-12
0.204

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C[C@H](NC(=O)CCCn1cncn1)c1ccc(-c2ccccc2)cc1

AAR-UNI-c25c2f1e-50
0.204

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COc1ccc(NC(=O)c2c(C)nc3ccccc3c2-c2ccccc2)cc1

CLI-TLC-2cc8a57a-1
0.204

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O=C(NCc1cccn2nccc12)c1cnc2ccccn2c1=O

MAR-TRE-c8530538-42
0.203

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Cc1onc(-c2ccccc2)c1C(=O)N(Cc1nccn1C)C1CC1

MAT-POS-ea426761-35
0.203

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CC(=O)NCCCc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

PET-UNK-b87f07d0-1
0.203

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CCC(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2cncc2-c2ccccc2)cc1

RAL-THA-d07c7800-4
0.203

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O=C(Cn1c(=O)n(Cc2ccccc2)c(=O)c2ncccc21)Nc1cccc2ccccc12

MAR-TRE-f6f5f473-18
0.203

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O=C(Cn1nnc(-c2ccccc2)n1)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

ALP-UNI-dbbfd3db-8
0.203

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O=C(Cc1cccc(Cl)c1)Nc1cncc2ccccc12

ADA-UCB-6c2cb422-1
0.202

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N#Cc1ccc(CC(=O)Nc2cncc3ccccc23)cc1

RAL-THA-2d450e86-5
0.202

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O=C(CCCc1nnc2ccccn12)Nc1cccnc1

MAR-TRE-04c86cea-93
0.202

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O=C(Cc1cc(Cl)cc2cc[nH]c12)Nc1cncc2ccccc12

NAU-LAT-30527ac5-1
0.202

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O=C(Cn1nc2c(-c3nc(-c4ccccc4)no3)cccn2c1=O)N1CCN(c2ccccc2)CC1

KOV-VNK-5e1a909f-43
0.200

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C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1nnc2ccccn12

AAR-UNI-c25c2f1e-26
0.200

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CCOC(=O)c1ccc(NC(=O)Nc2cn(C)c(=O)c3ccccc23)cc1

LON-WEI-4d77710c-12
0.200

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Cn1cc(NC(=O)Cc2cccc(Cl)c2)c2ccccc2c1=O

MAT-POS-4211dce8-1
0.200

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O=C(CCSc1ccccc1F)NCCn1nc2ccccn2c1=O

AAR-UNI-c25c2f1e-48
0.200

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O=C(Nc1cccc2ccccc12)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1nnnc1-c1ccc2c(c1)OCCO2

BRU-UNI-248b30bc-4
0.200

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O=C(Cc1ccc(Cl)c(Cl)c1)Nc1cnc2ccccn12

BEN-DND-02317c5c-1
0.200

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Cc1cccc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-2d450e86-13
0.200

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CCOC(=O)c1ccc(NC(=O)Nc2cn(C)c(=O)c3ccccc23)cc1

LON-WEI-5e7d1b3e-12
0.200

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Cc1nc2cc[nH]n2c(=O)c1CC(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

ALP-UNI-dbbfd3db-17
0.199

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NS(=O)(=O)c1ccc2cccc(Cn3cc(-c4cccnc4)c(NC(=O)CCl)nc3=O)c2c1

NIM-UNI-7ba87d62-1
0.198

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COC(=O)c1ccc(Cn2nc3c(-c4nc(-c5ccccc5)no4)cccn3c2=O)o1

KOV-VNK-5e1a909f-13
0.198

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O=C(Cc1cc(Cl)cc(OCCc2ccccc2)c1)Nc1cncc2ccccc12

DAR-DIA-0587064e-6
0.198

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CC(=O)Nc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

MAT-POS-90fd5f68-22
0.198

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O=C(c1cccc2ccccc12)N1Cc2ccccc2C(c2ccccc2)C1

JAR-IMP-ed466bb3-3
0.198

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N#Cc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-2d450e86-17
0.198

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N#Cc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

MAT-POS-cc05818f-1
0.198

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Discussion:

Contributor: Rodolfo do Couto Maia, LASSBio-URJ - Fri, 05 Jun 2020 17:27:55 +0000