Molecule Details

FRA-BIO-8bf1eac9-6 View Submission
Cc1ccc(NCc2cc(NC(=O)OC(C)(C)C)ccc2Br)cn1
Molecular Properties
SMILES:
Cc1ccc(NCc2cc(NC(=O)OC(C)(C)C)ccc2Br)cn1
MW: 392.297
Fraction sp3: 0.33
HBA: 4
HBD: 2
Rotatable Bonds: 4
TPSA: 63.25
cLogP: 5.11162
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Enamine Extended REAL: s_207____7425962____14783056
MolPort: MolPort-047-478-180
Order Status
Ordered: 2020-05-18
Synthesis Location: enamine
Shipped: 2020-06-10

Filter9_metal

carbamate, T-boc Protected

carbamate include di-substitued N

aryl bromide

Nc1cncnc1

AAR-POS-d2a4d1df-18

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

AAR-POS-d2a4d1df-14

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Cc1ccc(NC(=O)Cc2cccc(Cl)c2)cn1

EDG-MED-0da5ad92-13
0.309

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CN(Cc1cccc(NC(=O)OC(C)(C)C)c1)C(=O)C1CCN(C(=O)CCl)CC1

SAD-SAT-29425be4-8
0.267

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CN(C(=O)Cc1noc2ccccc12)c1ccc(NC(=O)OC(C)(C)C)cc1

AAR-POS-8a4e0f60-9
0.263

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CC(C)(CN)C(=O)Nc1ccc(S(C)(=O)=O)nc1

MAR-TRE-9c797165-68
0.263

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O=C(Cc1cccnc1Br)Nc1cccc(OCCn2cncn2)c1

BAR-COM-4e090d3a-35
0.255

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

RAL-MED-2de63afb-1
0.247

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CC(C)(C)OC(=O)Nc1ccc(-c2c(F)cccc2NC(=O)Nc2cccnc2)[nH]c1=O

HUB-UNK-9845d277-16
0.243

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CCNc1ccc(NCc2cnc(C)c(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-af83ef51-27
0.240

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CC(C)(C)OC(=O)Nc1ccc(-c2ccccc2NC(=O)Nc2cccnc2)[nH]c1=O

HUB-UNK-9845d277-4
0.238

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CCNc1ccc(C#N)c(NC(=O)Cc2c[nH]c3ncccc23)c1

ANT-DIA-3c79be55-3
0.238

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N#Cc1cccnc1SCC(=O)Nc1ccc(Br)c(Cl)c1

MAR-TRE-0fda4e82-29
0.237

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COc1cc(NC(=O)Cc2c[nH]c3ncccc23)cc(OC)c1

MAR-TRE-3159af1a-33
0.237

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2sc(NC(=O)OC(C)(C)C)nc2C)c1

CHO-MSK-6e55470f-11
0.235

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CC(C)(C)OC(=O)N(C(=O)Nc1ccc(CC(=O)NC(N)=O)c(C(C)(C)C#N)c1)c1cccnc1

WIL-UNI-5578df48-35
0.234

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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
0.233

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CCc1ccncc1NC(=O)[C@](C)(O)C(C)C

JOH-IMS-d6628593-3
0.232

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Cc1cc(C)cc(NC(=O)Cc2cnn(C)c2C)c1

JAG-UCB-a3ef7265-13
0.232

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CCCC(=O)N1CSC[C@H]1C(=O)Nc1ccc(N)nc1

MAR-TRE-3e4e6814-58
0.228

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Cc1ccncc1NC(=O)CCc1cc(S(N)(=O)=O)ccc1Br

PET-SGC-83d43576-1
0.227

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N#Cc1cccc(NC(=O)Cc2c[nH]c3ncccc23)c1

DAR-DIA-23aa0b97-1
0.227

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Cc1ccncc1NC(=O)CN1CCN(C(=O)OC(C)(C)C)CC1

BEN-DND-09b88bf4-8
0.226

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COc1cccc(NC(=O)Cc2cccc(CS(N)(=O)=O)c2)c1

CHA-MCP-85291e1d-6
0.226

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CC(C)(C)OC(=O)NCCNC(=O)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(C(C)(C)C)cc1

ALP-POS-88a7a97e-19
0.225

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

VIJ-CYC-1a381570-10
0.225

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CC(C)(C)OC(=O)Cc1ccccc1NC(=O)Nc1cccnc1

SAD-SAT-689b7d5a-5
0.223

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N#Cc1cncc(NC(=O)Cc2c[nH]c3ncccc23)c1

DAR-DIA-23aa0b97-2
0.222

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Cc1ccncc1CC(=O)Nc1cc(C#N)cc(OC2CC(=O)N2)c1

TRY-UNI-bbd40bb4-2
0.221

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O=C(Cc1cncnc1)Nc1cccc(OC2CC(=O)N2)c1

BAR-COM-4e090d3a-39
0.221

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Cc1cccc(NC(=O)CSc2ncccc2C#N)c1

MAR-TRE-14ce9fd6-43
0.221

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CCCc1ccncc1NC(=O)[C@](C)(O)C(C)C

JOH-IMS-d6628593-1
0.221

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

ANT-OPE-6e66bf84-2
0.220

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CC(CC(=O)O)NC(=O)Cc1c[nH]c2ncccc12

MAR-TRE-3159af1a-9
0.220

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CCC(=O)N1CSC[C@H]1C(=O)Nc1ccc(N)nc1

MAR-TRE-9c797165-4
0.220

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CCC(=O)Nc1cccc(OC2CC(=O)N2)c1

RAL-MED-2de63afb-11
0.218

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Cc1cc(CC(=O)Nc2cnccc2C)[nH]n1

EDJ-MED-c9f55a56-1
0.218

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

WIL-UNI-5578df48-36
0.218

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CC(C)(C)OC(=O)N(C(=O)Nc1cccc(C(C)(C)C#N)c1)c1cccnc1

WIL-UNI-5578df48-38
0.218

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CCC(CC)(CC(=O)O)NC(=O)Cc1c[nH]c2ncccc12

MAR-TRE-3159af1a-8
0.217

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Cc1cccc(CC(=O)Nc2cnccc2C#N)c1

ALP-POS-95b75b4d-9
0.217

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Cc1cccc(NC(=O)Nc2cccnc2)c1

WAR-XCH-eb7b662f-6
0.217

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Cc1[nH]ncc1CC(=O)Nc1cccc(Cl)c1

MIC-UNK-66895286-3
0.216

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O=C(NS(=O)(=O)c1c[nH]c2ncc(Br)cc12)c1cncnc1

MAR-TRE-a9136c7b-60
0.215

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CCNc1ccc(C#N)c(Cc2cc(NCC(=O)Nc3cccnc3)ccc2Cl)n1

BEN-VAN-ed886787-13
0.214

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COC(=O)NCc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

RAL-THA-6b94ceba-8
0.214

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Cc1ccc(CCC(=O)NC2CCOc3cc(Cl)c(Cl)cc32)cn1

JUL-TUD-06b2044f-140
0.214

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

DAR-DIA-23aa0b97-4
0.213

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CCNc1ccc(F)c(Cc2cc(NCC(=O)Nc3ccc(F)nc3)ccc2Cl)n1

BEN-VAN-ed886787-16
0.213

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Nc1ncncc1CNC(=O)C(=O)Nc1ccc(F)c(F)c1

WIL-UNI-1faa9b10-3
0.213

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CC(C)(C)OC(=O)Nc1ccc(-c2c(F)cccc2CCNS(=O)(=O)c2ccccc2)[nH]c1=O

HUB-UNK-9845d277-15
0.212

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CC(C)(C)OC(=O)NCCCNC(=O)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(C(C)(C)C)cc1

ALP-POS-88a7a97e-13
0.212

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

ANT-OPE-6e66bf84-1
0.212

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CC(C(=O)Nc1cccc(OC2CC(=O)N2)c1)c1cnccn1

BAR-COM-4e090d3a-53
0.212

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COc1ccc(-c2nc3ccc(NC(=O)C4CCN(Cc5ccc(C)cc5)CC4)cc3o2)c(Br)c1

DRA-CSI-0a78d9ba-6
0.212

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COc1ccc(-c2nc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3o2)c(Br)c1

DRA-CSI-0a78d9ba-5
0.212

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

MAR-TRE-f5c2d31c-72
0.211

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COc1ncc(C)cc1NC(=O)NC[C@@](C)(O)C(=O)O

MAR-TRE-67513f76-8
0.211

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O=C(Cc1c[nH]c2ncccc12)Nc1cccnc1

KAL-WAB-eb347ebe-1
0.211

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Cc1ccncc1NC(=O)Cc1cccc(Br)c1

JAN-GHE-83b26c96-12
0.211

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NS(=O)(=O)c1ccc2c(c1)N(C(=O)Cc1c[nH]c3ncccc13)CCC2

TAM-UNI-c140e31a-4
0.211

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CC(C)(C)OC(=O)Nc1ccc(-c2ccccc2CCNS(=O)(=O)c2ccccc2)[nH]c1=O

HUB-UNK-9845d277-1
0.211

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CC(C)(C)Oc1ccncc1NC(=O)Cc1cccc(Cl)c1

JIN-POS-6dc588a4-6
0.211

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O=C(CNc1ccc(Cl)c(Br)c1)NCc1cccnc1

SER-UNI-985a0e14-2
0.211

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O=C(Cc1c[nH]c2ncccc12)Nc1cccc(Cl)c1

DAR-DIA-23aa0b97-12
0.211

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COc1ccc(-c2nc3ccc(NC(=O)C4CCN(Cc5ccc(CF)cc5)CC4)cc3o2)c(Br)c1

DRA-CSI-0a78d9ba-9
0.210

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COCCn1cc(CC(=O)Nc2cccc(C)c2)c2cccnc21

MAR-TRE-3159af1a-85
0.210

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COc1ccc(CCC(=O)Nc2ccc(-n3cc(Br)cn3)nc2)cc1OC

MAR-TRE-74c6519b-67
0.210

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Cc1ccc(C(=O)c2nc(O)sc2CCl)cn1

MAR-TRE-aca67d11-85
0.209

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Cc1cc(O)ncc1CC(=O)Nc1cccc(Cl)c1

MIC-UNK-66895286-4
0.209

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COc1ccc(NS(=O)(=O)c2c[nH]c3ncccc23)cc1

MAR-TRE-3159af1a-91
0.209

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

WIL-UNI-5578df48-4
0.209

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CC(NC(=O)c1cncnc1)(C(=O)O)c1ccc(F)cc1Br

MAR-TRE-8190bb11-22
0.209

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CCNc1ncc(OC)cc1CN1CCN(C(=O)CCl)CC1

DAR-DIA-fb20be43-5
0.208

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CS(=O)(=O)NCc1c[nH]c2c(CC(=O)Nc3ccncc3)cc(F)cc12

TAM-UNI-c140e31a-20
0.208

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COc1cccc(C2C(C(=O)Nc3cccnc3)CC(=O)N2C2CC2)c1

MAR-TRE-2fd8122f-87
0.208

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COc1ccccc1CNS(=O)(=O)c1cc(C(=O)Nc2cccnc2)c(Cl)cc1Cl

MAR-TRE-2fd8122f-25
0.207

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NS(=O)(=O)c1ccc2c(c1)N(C(=O)Cc1c[nH]c3ncccc13)CCCC2

TAM-UNI-c140e31a-17
0.207

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CC(C)(C)C(=O)NCCC(=O)Nc1ccc(N)nc1

MAR-TRE-9c797165-70
0.207

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Cc1cccc(CC(=O)Nc2cccnc2C#N)c1

AGN-NEW-c7b24fe3-3
0.207

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NS(=O)(=O)Cc1cccc(CC(=O)Nc2cccnc2)c1

CHA-MCP-85291e1d-5
0.207

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

MAR-TRE-f5c2d31c-80
0.207

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COc1ccc(Br)c(S(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-8190bb11-77
0.207

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O=C(Cc1c[nH]c2ncccc12)NCc1cc(Cl)ccn1

TRY-UNI-1fd04853-9
0.206

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C[C@H](C(=O)Nc1cccc(OC2CC(=O)N2)c1)c1cncnc1

RAL-MED-2de63afb-16
0.206

View
CC(C)(C)C(=O)Nc1nc(CC(=O)Nc2ccc(N)nc2)cs1

MAR-TRE-9c797165-33
0.206

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COc1ccc(NC(=O)CSc2nc(C)c(C)cc2C#N)cc1

MAR-TRE-a3327163-82
0.206

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Cc1ccc(NC(=O)CSc2ncccc2C#N)cc1C

MAR-TRE-14ce9fd6-27
0.206

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C[C@@H](C(=O)Nc1cccc(OC2CC(=O)N2)c1)c1cncnc1

RAL-MED-2de63afb-15
0.206

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCS(N)(=O)=O)c1

NAU-LAT-0543f7f2-5
0.206

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Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)Nc1cccnc1

MAR-TRE-2fd8122f-84
0.206

View
C[C@@](N)(C(=O)Nc1cnc2c(c1)C[C@@H](N)CC2)c1ccc(Br)cc1

MAR-TRE-3e4e6814-68
0.206

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O=C(Cc1cncc2ccccc12)Nc1cccc(OC2CC(=O)N2)c1

ERI-UCB-ce40166b-1
0.206

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

MAR-TRE-6a44bbf2-93
0.205

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Cc1cccc(NC(=O)NCCC(=O)NCc2ccccn2)c1

AAR-UNI-c25c2f1e-98
0.204

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CCCCC(=O)N1CSC[C@H]1C(=O)Nc1ccc(N)nc1

MAR-TRE-74c6519b-50
0.204

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CCNc1ncc(C#N)cc1CC(=O)Nc1cnccc1C

TRY-UNI-1fd04853-1
0.204

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CCNc1ncc(C#N)cc1CC(=O)Nc1cnccc1C

PET-SGC-175e168c-1
0.204

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Cc1cc(NC(=O)Cc2cncnc2)cc(OC2CC(=O)N2)c1

RAL-MED-2de63afb-2
0.204

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(CNS(C)(=O)=O)c1

RAL-THA-6b94ceba-12
0.204

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N#Cc1ccc(NCc2ccncc2NC(=O)Nc2ccccc2)nc1

MAK-UNK-30aad1f1-4
0.204

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

WIL-UNI-d4749f31-24
0.204

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Discussion:

Contributor: Franca Klingler, BioSolveIT - Tue, 31 Mar 2020 12:51:38 +0000