Molecule Details

KRI-MAR-d2e3ef86-17 View Submission
Nn1c(SCC(=O)c2ccc(Cl)cc2)nc2ccccc2c1=O
Molecular Properties
SMILES:
Nn1c(SCC(=O)c2ccc(Cl)cc2)nc2ccccc2c1=O
MW: 345.03
Fraction sp3: 0.06
HBA: 6
HBD: 1
Rotatable Bonds: 4
TPSA: 77.98
cLogP: 2.74
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-9563407068
MolPort: MolPort-000-875-750

Singel acyclic N-N bonds

Ketone

CC(=O)Nc1ccc(C(=O)CSc2nc(O)c3ccccc3n2)cc1

MAR-TRE-f5c2d31c-3
0.365

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NC(=O)CSc1nc(SCC(N)=O)c2ccccc2n1

MAR-TRE-f5c2d31c-30
0.338

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O=C(CSc1nc2ccccc2c(=O)n1Cc1ccco1)Nc1cccnc1Cl

MAR-TRE-4b834d9a-29
0.314

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COc1ccc(C(=O)CSc2nc(O)c3ccccc3n2)cc1OC

MAR-TRE-f5c2d31c-91
0.304

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Cn1c(SCc2cccc(C#N)c2)nc2ccccc2c1=O

MAR-TRE-14ce9fd6-25
0.286

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CCc1nc(SCC(=O)c2ccccc2)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-40
0.270

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O=C(CCl)N1CC2CC1CC2c1nc(-c2cccnc2)nc2ccccc12

MAK-UNK-5d2caa6f-11
0.262

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O=C(/C=C/c1cnc2ccccc2n1)c1ccc(Cl)cc1

DRV-DNY-ae159ed1-3
0.256

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O=c1oc(Nc2ccccc2)nc2ccccc12

LON-WEI-5e7d1b3e-72
0.250

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O=c1oc(Nc2ccccc2)nc2ccccc12

MAT-POS-ea426761-13
0.250

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O=C(Cc1cccc(Cl)c1)Nn1cnc2ccccc2c1=O

JAN-GHE-5a013bed-3
0.250

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O=c1oc(Nc2ccccc2)nc2ccccc12

LON-WEI-4d77710c-72
0.250

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O=C(Cn1cnc2ccccc2c1=O)NCCc1c[nH]c2ccc(Cl)cc12

MAR-TRE-fd17a9b8-41
0.248

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CCn1c(NNC(=O)COc2ccc(Cl)c(Cl)c2)nc2ccccc2c1=O

KRI-MAR-d2e3ef86-16
0.248

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NC(=O)C1CCN(Cc2nc(O)c3ccccc3n2)CC1

MAR-TRE-f5c2d31c-48
0.247

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O=C(CCl)N1CC2CC(c3nc(-c4cccnc4)nc4ccccc34)C1C2

MAK-UNK-5d2caa6f-9
0.245

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Cc1ccnc(SCC(=O)c2ccc(C#N)cc2)n1

MAR-TRE-0fda4e82-77
0.244

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N#Cc1cnc(SCc2nc3ccccc3c(=O)[nH]2)nc1N

MAR-TRE-a3327163-9
0.242

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CC(=O)Nc1ccc(C(=O)CSc2nc(C)cc(O)n2)cc1

MAR-TRE-f5c2d31c-100
0.241

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COc1cc(Cl)cc(OC(=O)Nn2cnc3ccccc3c2=O)c1

JAN-GHE-f4ca5a00-8
0.240

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O=C(CCl)N1CCC(c2nc(-c3cccnc3)nc3ccccc23)CC1

WAR-XCH-b0339bbe-19
0.238

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CNc1ccc(N(C(=O)Nn2cnc3ccccc3c2=O)c2cccc(Cl)c2)cc1

MAT-POS-06036648-7
0.238

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O=C(N[C@@H](Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1

LON-WEI-1908424e-9
0.237

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Cc1[nH]c2ccccc2c1C(=O)CSc1nc2cc(Cl)cnc2[nH]1

RED-RED-10c9212c-14
0.235

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COc1ccccc1OCCNC(=O)c1cc(N)nc2ccccc12

DAR-DIA-8e329c92-1
0.235

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O=C(CCl)N1CCN(C(=O)c2ccc(Cl)cc2)CC1

DRR-IMP-db50bf6e-3
0.234

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Cc1cc(SCc2ccc(C#N)cc2)nc2ccccc12

MAR-TRE-14ce9fd6-47
0.233

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OC(CNc1nc(Cl)cc2ccccc12)c1ccc(Cl)cc1

UNK-UNK-2ede4078-95
0.233

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CCNC(=O)c1ccc(NCc2nc3ccccc3c(=O)[nH]2)nc1

MAR-TRE-c8530538-26
0.232

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Cc1cc(SCC#N)nc2ccccc12

MAR-TRE-14ce9fd6-95
0.232

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O=C(Nc1cc(Cl)nc2ccccc12)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-14
0.232

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O=C(Nn1cnc2ccccc2c1=O)C1COc2ccc(Cl)cc2C1

UNK-UNK-2ede4078-25
0.231

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O=C(Nn1cnc2ccccc2c1=O)C1COc2ccc(Cl)cc2C1

KRI-MAR-d2e3ef86-19
0.231

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N#Cc1ccc(CSc2nc3ccccc3c(=O)[nH]2)cc1

MAR-TRE-14ce9fd6-13
0.231

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O=C(CCl)N1CCCC(c2nc(-c3cccnc3)nc3ccccc23)C1

WAR-XCH-bdd24732-16
0.229

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C[C@@H]1N[C@@H]2N(C1=O)c1ccccc1[C@@]21C[C@H]2C(=O)N(C)[C@@H](O1)c1nc3ccccc3c(=O)n12

BRU-UNI-248b30bc-14
0.228

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CCCCN(C(=O)Nn1cnc2ccccc2c1=O)c1cccc(Cl)c1

JAN-GHE-f4ca5a00-10
0.228

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O=C(NC1CCN(Cc2ccc(Cl)cc2)CC1)Nn1cnc2ccccc21

KRI-MAR-d2e3ef86-2
0.228

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NC(=O)c1ccc(CC(O)c2ncc3ccccc3n2)cc1

LIL-FNM-97d58b1d-1
0.227

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O=C(CCn1cnc2ccccc2c1=O)Nc1cccnc1Cl

MAR-TRE-3e4e6814-41
0.227

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O=C(CSCc1nc(O)c2ccccc2n1)Nc1cccnc1

MAR-TRE-04c86cea-71
0.227

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O=C(Cc1cccc(Cl)c1)Nc1snc2ccccc12

PET-UNK-158bee2a-1
0.225

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O=C(Cc1ccc(Cl)cc1)Nc1cncc2ccccc12

RAL-THA-2d450e86-2
0.225

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O=C(Cc1cccc(Cl)c1)Nc1snc2ccccc12

VLA-UNK-4cf5aa07-1
0.225

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NC(=O)C1CCN(c2nc(NCCCO)c3ccccc3n2)CC1

MAR-TRE-f5c2d31c-23
0.224

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O=C(CSc1nc2ccccc2n1CCc1ccccc1)N1CCCC1

AAR-UNI-c25c2f1e-32
0.224

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O=C1NC(=O)C(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

DAR-DIA-70d163b2-2
0.223

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CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cnn2ccccc12

MAR-TRE-c8530538-86
0.223

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O=C(Cc1cccc(Cl)c1)Nc1onc2ccccc12

VLA-UNK-4cf5aa07-2
0.222

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CNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2S1(=O)=O

MIC-UNK-54748b58-1
0.221

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O=C(c1nc2ccccc2c(=O)[nH]1)N1CC(O)C(Cc2ccccn2)C1

MAR-TRE-c8530538-68
0.221

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COc1cc(CNC(=O)c2cncnc2)c2ccccc2n1

MAR-TRE-4f781e27-83
0.221

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O=C1N[C@@H](c2ccc(Cl)cc2)C(=O)N1c1cncc2ccccc12

PET-UNK-4dc48bbe-8
0.221

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Cc1c(C(=O)NC(CC(=O)O)c2cccc(Cl)c2)cnc2ccccc12

BAR-COM-0f94fc3d-55
0.220

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Cn1c([C@@H](NC(=O)Cc2ccncc2)c2ccc(Cl)cc2)nc2ccccc21

BAR-COM-655b106d-4
0.220

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COc1ccc(C(=O)CSc2nc(C)cc(C)c2C#N)cc1

MAR-TRE-1c920f6f-94
0.220

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O=C(Cn1c(=O)c2nncn2c2ncccc21)NCc1ccc(Cl)cc1

MAR-TRE-4b834d9a-13
0.219

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O=C(Nn1cnc2ccccc2c1=O)N1CCOc2ccc(Cl)cc21

JAN-GHE-f4ca5a00-5
0.219

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Cc1cc(O)nc(SCC(=O)c2c(C)[nH]c3ccccc23)n1

MAR-TRE-f5c2d31c-69
0.219

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Nc1cccc(CNC(=O)CCSc2nc3ccccc3s2)c1

AAR-UNI-c25c2f1e-86
0.218

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O=C(Nc1cc(Cl)nc2ccccc12)C1CC2CC1CN2C(=O)CCl

MAK-UNK-5d2caa6f-13
0.218

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O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(Cl)cc1

PET-UNK-b75fdf9f-1
0.218

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O=C(c1nc(O)sc1CCl)c1cnnc2ccccc12

MAR-TRE-aca67d11-49
0.217

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COc1cc2c(cc1OC)CN(C(=O)Cn1cnc3ccccc3c1=O)[C@@H](C(=O)O)C2

MAR-TRE-e86a56b5-29
0.217

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O=C(Nn1cnc2ccccc2c1=O)C1CCOc2ccc(Cl)cc21

JAN-GHE-f4ca5a00-2
0.217

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C=CC(=O)N(C(=O)Cc1ccc(Cl)cc1)c1cncc2ccccc12

PET-UNK-e8c7a26f-1
0.216

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Cn1cc(NC(=O)NCCc2ccc(Cl)cc2)c2ccccc2c1=O

LON-WEI-4d77710c-52
0.216

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Cn1cc(NC(=O)NCCc2ccc(Cl)cc2)c2ccccc2c1=O

MAT-POS-2492181e-1
0.216

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COc1ccc(Cl)cc1CC(=O)Nc1cn(C)c(=O)c2ccccc12

MAT-POS-3b92565d-7
0.216

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COc1ccc(Cl)cc1NC(=O)CSc1nc(N)cc(O)n1

MAR-TRE-f5c2d31c-94
0.216

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O=C(CCn1cnc2ccccc2c1=O)Nc1cccnc1

MAR-TRE-3e4e6814-61
0.216

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Cn1cc(NC(=O)NCCc2ccc(Cl)cc2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-52
0.216

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CNC(=O)CN1C(=O)c2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1=O

DAR-DIA-70d163b2-1
0.216

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CC(Sc1ccccn1)C(=O)NCCc1nc2ccccc2c(=O)[nH]1

MAR-TRE-c8530538-50
0.216

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O=C(Cc1cncc2ccccc12)NCc1cccc(Cl)c1

DAR-DIA-6a49afbe-1
0.215

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CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2S1(=O)=O

ALP-POS-a577c8a2-2
0.215

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CNC(=O)CN1C[C@]2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)cc(F)c2S1(=O)=O

VLA-UNK-f2612802-3
0.215

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O=C(CCc1nc(O)c2ccccc2n1)Nc1ccc(Cl)nc1

MAR-TRE-3e4e6814-31
0.214

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O=C(CSc1nc2ccccc2n1CCc1ccccc1)NC1CC1

AAR-UNI-c25c2f1e-68
0.214

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CC(C)(C)C(O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(Cl)cc1

ARI-TAT-5792557e-29
0.214

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CCNC(=O)c1ccc(NCCc2nc3ccccc3c(=O)[nH]2)nc1

MAR-TRE-c8530538-16
0.214

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O=C(Nc1cncc2ccccc12)N(c1ccc(Cl)cc1)c1ccc(Cl)cc1

RYA-UNI-14580791-1
0.213

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Sc1nc2ccccc2c2nc(CCc3ccccc3)nn12

LON-WEI-ff7b210a-7
0.213

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Cc1nn(CC(O)c2cc(Cl)ccc2Cl)c(=O)c2ccccc12

UNK-UNK-2ede4078-41
0.213

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CSc1nc(N)nc(SCC(=O)Nc2ccc(Cl)cc2)c1C#N

MAR-TRE-6c5ef77a-74
0.213

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C#CCN1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2S1(=O)=O

PET-UNK-5ad1c31a-2
0.212

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C#CCN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2S1(=O)=O

PET-UNK-5ad1c31a-8
0.212

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N#Cc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

PET-UNK-dd44aeb6-3
0.212

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N#Cc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-28
0.212

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

AAR-UNI-c25c2f1e-55
0.212

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N#CCCCn1cnc2ccccc2c1=O

MAR-TRE-0fda4e82-58
0.212

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CC(=O)NCC(C(=O)Nc1cccc(Cl)c1)c1cncc2ccccc12

NAU-LAT-4ce8bf23-1
0.212

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COc1ccc(Cl)cc1Nc1nc(-c2cccnc2)nc2ccccc12

JAR-KUA-8c13982c-5
0.212

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O=C(CCNC(=O)c1conc1CCl)c1ccccc1

MAR-TRE-a78003aa-29
0.211

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O=C(NCc1nc2ccccc2c(=O)[nH]1)C1CC(=O)N(Cc2ccncc2)C1

MAR-TRE-c8530538-4
0.211

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CC(C)CC(=O)NC(c1ccc(Cl)cc1)c1c(O)ccc2ccccc12

MAR-LAB-ff9967db-13
0.211

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Cc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-27
0.211

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CNC(=O)CN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2S1(=O)=O

ALP-POS-4483ae88-2
0.210

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CNC(=O)CN1CC2(CC(=O)N(c3cncc4ccccc34)C2)c2cc(Cl)ccc2C1=O

EDJ-MED-8bb691af-9
0.210

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COC(=O)CN1CC2(CC(=O)N(c3cncc4ccccc34)C2)c2cc(Cl)ccc2C1=O

JOH-MSK-4bb3d434-5
0.210

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Discussion:

Contributor: Kristijan Vukovic, Mario Negri Institute for Pharmacological Research - Tue, 30 Jun 2020 12:23:09 +0000