Molecule Details

LUI-IND-a1be81af-1 View Submission
O=C1CC[C@@H](C(=O)C[C@@H]2CCN(Nc3ccccc3)[C@H](c3ccccc3)C2)CN1
Molecular Properties
SMILES:
O=C1CC[C@@H](C(=O)C[C@@H]2CCN(Nc3ccccc3)[C@H](c3ccccc3)C2)CN1
MW: 391.515
Fraction sp3: 0.42
HBA: 4
HBD: 2
Rotatable Bonds: 6
TPSA: 61.44
cLogP: 3.9522
Covalent Warhead: ✗
Covalent Fragment: ✗

hydrazine

Singel acyclic N-N bonds

Ketones

Filter20_hydrazine

acyclic N-,=N and not N bound to carbonyl or sulfone

aliphatic ketone not ring and not di-carbonyl

Ketone

Hetero_hetero

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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O=C1CC[C@@H](C(=O)Nc2cccc(Cl)c2)CN1

JAG-UCB-ef2c0e8e-10
0.322

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O=C(Nc1ccccc1)C1CCc2sccc2C1

JAG-SYN-9c2cd0bd-5
0.274

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O=C(Nc1ccccc1)C1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-86
0.261

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O=C(Nc1ccccc1)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-15
0.261

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C=CC(=O)N1CCN(S(C)(=O)=O)CC1c1ccccc1

NAU-LAT-f723e322-4
0.253

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O=C(Nc1ccccc1)C1CCN(CCCl)CC1

JAG-SYN-9c2cd0bd-9
0.250

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CS(=O)(=O)N1CCN(C(=O)CCl)CC1c1ccccc1

DUN-NEW-f8ce3686-22
0.250

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CC(NC(=O)C1CCC(=O)NC1)(C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1

MAT-POS-e9e99895-3
0.248

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O=C(Nc1ccccc1)C1CCN(C(=O)CB(O)O)CC1

JAG-SYN-9c2cd0bd-8
0.242

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O=C1CC(c2cccc(NC(=O)Cc3cncnc3)c2)CN1

RAL-MED-2de63afb-3
0.240

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O=C(O)CNCC1CCCN(S(=O)(=O)/C=C/c2cccc(Cl)c2)C1

TAT-ENA-80bfd3e5-14
0.239

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O=C(Nc1ccccc1)C1CCN(CB(O)O)CC1

JAG-SYN-9c2cd0bd-14
0.237

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

RAL-MED-2de63afb-6
0.235

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O=C(Nc1ccccc1)N1CCc2sccc2C1

JAG-SYN-9c2cd0bd-6
0.235

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O=C(CN1CCNCC1)Nc1ccccc1

WIL-LEE-23e8b574-6
0.233

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CC(=O)/C=C/CN1CCC(C(=O)Nc2ccccc2)CC1

BEN-DND-031a96cc-5
0.232

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O=C(NCc1ccccc1S(=O)(=O)N1CCCC1)C1CCN(C(=O)CCl)CC1

MAK-UNK-69bf97dd-8
0.231

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O=C(NCc1ccccc1S(=O)(=O)N1CCCC1)Nc1cccnc1

SAD-SAT-135344c3-3
0.231

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O=C(CCl)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1

DRR-IMP-dff87f5e-4
0.231

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NC(=O)C1CCN(C(=O)Nc2ccccc2)CC1

AAR-POS-0daf6b7e-32
0.231

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CCC(=O)N1N=C(c2c(O)[nH]c(=O)n(-c3ccc(Cl)cc3)c2=O)CC1c1ccccc1

MAT-POS-b5746674-92
0.229

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O=C(NCc1ccccc1Cl)C1CCN(CCc2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-99
0.229

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O=C(NCc1ccccc1S(=O)(=O)N1CCCCC1)C1CCN(C(=O)CCl)CC1

MAK-UNK-69bf97dd-7
0.227

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O=C(S)C1CCN(S(=O)(=O)c2ccccc2)CC1

GIA-UNK-5ec6c2b8-4
0.227

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CC(=O)c1cccc(NC(=O)C2CCN(C(=O)CCl)CC2)c1

LON-WEI-120e5cf5-19
0.225

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O=C(Nc1ccccc1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-a37c31cb-1
0.225

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O=C(Nc1ccccc1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-68a9aade-1
0.225

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O=C(Nc1ccccc1)[C@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-e5161b06-1
0.225

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O=C(Nc1ccccc1)C1CCN(C(=O)C2OC2c2cccnc2)CC1

BEN-DND-031a96cc-3
0.224

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CC(C)(C)OC(=O)C(C)(NC(=O)C1CCN(C(=O)CCl)CC1)c1ccccc1

SAD-SAT-29425be4-23
0.224

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O=C(Nc1cccnc1)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1

MAR-TRE-04c86cea-46
0.224

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O=C(CCl)N1CCN(S(=O)(=O)c2c(F)cccc2F)[C@H](c2ccccc2)C1

JOE-SYG-2c9a1216-1
0.224

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O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1

MAK-UNK-7c9d1431-12
0.223

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C#CC(=O)N1CCC(C(=O)Nc2ccccc2)CC1

JAG-SYN-9c2cd0bd-4
0.223

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CS(=O)(=O)Nc1cccc(C2=NN(C(=O)CCl)C(c3ccccc3)C2)c1

MAT-POS-fa06b69f-7
0.223

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CS(=O)(=O)Nc1cccc(C2=NN(C(=O)CCl)C(c3ccccc3)C2)c1

TAT-ENA-80bfd3e5-45
0.223

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O=C(Nc1ccccc1)C1CCN(C(=O)C(Cl)c2cccnc2)CC1

BEN-DND-031a96cc-2
0.222

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CN(CC(=O)N1CCCC1c1ccccc1)c1ncnc2[nH]cnc12

COM-UCB-1ef4e90e-11
0.222

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O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)C1CCN(C(=O)CCl)CC1

MAK-UNK-69bf97dd-6
0.221

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C=CC(=O)N1CCC(C(=O)Nc2ccccc2)CC1

JAG-SYN-9c2cd0bd-3
0.221

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O=C(Nc1ccccc1)C1CC2CC1CN2C(=O)CCl

MAK-UNK-5d2caa6f-20
0.220

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NC(=O)/C=C/CN1CCC(C(=O)Nc2ccccc2)CC1

BEN-DND-031a96cc-4
0.220

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

DAR-DIA-03336633-2
0.219

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CN1C(=O)CC(CNC(=O)c2cncnc2)C1c1ccccc1

MAR-TRE-8190bb11-46
0.219

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CN(C(=O)C1CCN(C(=O)CCl)CC1)c1ccccc1

LON-WEI-120e5cf5-5
0.219

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O=C(Nc1ccc(Cl)cc1)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-20
0.219

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CC(=O)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-2
0.218

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O=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1cc(=O)[nH]c(=O)[nH]1

RED-RED-10c9212c-26
0.218

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C[C@@H](CNC(=O)Nc1cccc(NC(=O)C2CC2)c1)CN1CCCC1=O

AAR-UNI-c25c2f1e-93
0.218

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O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2)CC1

MAR-TRE-6a44bbf2-21
0.217

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O=C1CCC(CN2C(=O)N(c3cncc4ccccc34)C(=O)[C@@]23CCOc2ccc(Cl)cc23)CN1

VLA-UNK-f702bf1c-5
0.217

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O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2)CC1

MAK-UNK-7c9d1431-9
0.217

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O=C(CCl)N1CCN(C(=O)Nc2ccccc2)CC1

AHN-SAT-de2502ba-7
0.217

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O=C(S)C1CCN(C(=O)Cc2ccccc2)CC1

GIA-UNK-5ec6c2b8-5
0.217

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CN1C(=O)C[C@@H](C(=O)Nc2cccnc2)[C@@H]1c1ccccc1

MAR-TRE-74c6519b-51
0.217

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O=C1CC(C(c2ccccc2)N2CCN(C(=O)CCl)CC2)CCN1

GIA-UNK-20b63697-9
0.217

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O=C(Nc1ccccc1)C1CCN(C(=O)C2CO2)CC1

JAG-SYN-9c2cd0bd-7
0.216

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NC(=O)C1CCN(C(=O)c2csc(NCc3ccccc3Cl)n2)CC1

MAR-TRE-fd17a9b8-3
0.216

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O=C(Nc1cccnc1)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1

MAR-TRE-3e4e6814-54
0.216

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

SIM-SYN-a98e6a07-1
0.216

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O=C1CC(C(=O)Nc2cccnc2)CC(=O)N1

MAR-TRE-2fd8122f-27
0.215

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O=C(NCc1ccccc1S(=O)(=O)N1CCCC1)c1cncnc1

MAR-TRE-66ac689e-47
0.215

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NCCc1ccncc1CC(=O)Nc1ccccc1

DAR-DIA-03336633-15
0.214

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O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)Nc1cccnc1

SAD-SAT-135344c3-1
0.214

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N#CC1(CS(=O)(=O)N2Cc3cc(Cl)c(Cl)cc3C3(C2)C(=O)N(c2cncc4ccccc24)C(=O)N3CC2CCC(=O)NC2)CC1

JOH-MSK-cef8a2bc-1
0.213

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O=C(CCl)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1C1CCC(N(C(=O)Nc2cccnc2)c2ccccc2)CC1

MIK-MCD-9143301b-1
0.213

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O=C(CCl)N1N=C(c2ccc3ccccc3c2)CC1c1ccccc1

TAT-ENA-80bfd3e5-5
0.213

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NC(=O)c1cccc(NC(=O)[C@@]2(c3ccccc3)CCC(=O)NC2)c1

MEL-NAT-8c3652c8-5
0.213

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O=C(CCl)N1CCN(Cc2ccc(Br)s2)C(c2ccccc2)C1

SAL-INS-1c7a5a55-11
0.213

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O=C(/C=C/c1ccccc1)N1CCN(S(=O)(=O)c2cccs2)CC1

BEN-DND-03ad4429-8
0.212

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O=C(S)C1CCN(Cc2ccccc2)CC1

GIA-UNK-5ec6c2b8-3
0.211

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O=C(O)CCc1cc2c(cc1S(=O)(=O)N1CCN(c3ccccc3)CC1)OCO2

ROD-UFR-87309d29-1
0.211

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O=C(CCl)C1CCN(S(=O)(=O)c2cccs2)CC1

BEN-DND-76ad4ac9-1
0.211

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O=C1CCC(c2nnc(N3CCC(CO)CC3)n2CCSc2ccccc2)N1

KUS-THE-322b9b63-23
0.211

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CCOC(=O)C1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccccc3)c2)CC1

MAR-TRE-fd17a9b8-56
0.211

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O=C(Nc1ccccc1)C1CC2CC1CN2C(=O)C(Cl)c1cccnc1

MAK-UNK-10799360-25
0.211

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O=C(CCC1CCNC1)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-45
0.210

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O=C(CCl)NCc1ccccc1S(=O)(=O)N1CCCCC1

AHN-SAT-de2502ba-2
0.210

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O=C(CCl)NCc1ccccc1S(=O)(=O)N1CCCCC1

MAR-TRE-6a44bbf2-30
0.210

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CC(=O)Nc1ccc(S(=O)(=O)N2CCN(Cc3ccco3)CC2)cc1

MAR-TRE-fd17a9b8-74
0.210

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CCN(C(=O)C1CCN(C(=O)CCl)CC1)C(CF)c1ccccc1

YOI-UNK-a533afbc-6
0.210

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CCN(C(=O)C1CCN(C(=O)CCl)CC1)C(CF)c1ccccc1

YOI-UNK-12211982-6
0.210

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O=C(Nc1ccccc1)c1cccc2[nH]c(NCc3ccccc3O)nc12

SWA-SYN-40d44a84-3
0.209

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CC(=O)NC(C(=O)N1CCCC1C(=O)Nc1cccnc1)c1ccccc1

MAR-TRE-2fd8122f-16
0.209

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CC(C)C[C@H](NC(=O)NCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1

YUN-WES-58b0dbae-2
0.209

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CC(C)C[C@H](NC(=O)NCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1

YUN-WES-64c64eb2-1
0.209

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O=C(Nc1ccccc1)C(c1cccnc1)N(C(=O)c1ncc[nH]1)c1ccc(-c2n[nH]c3c2COCC3)cc1

ALP-POS-780445ae-8
0.209

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Cc1cc(CN(C)C(=O)N(C2CC2)C2CC(c3ccccc3)CN(S(C)(=O)=O)C2)no1

PET-SGC-2aaf6909-1
0.208

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Nc1ccc(NC(=O)[C@@H]2CNC(=O)C2)cn1

MAR-TRE-9c797165-44
0.208

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

MAK-UNK-b2c98f02-8
0.208

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O=C(CCl)N1CCCN(S(=O)(=O)c2cccs2)CC1

BEN-DND-03406596-5
0.208

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O=C(CCl)N1CCCN(S(=O)(=O)c2cccs2)CC1

BEN-DND-76ad4ac9-13
0.208

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O=C(Nc1cccnc1)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-11
0.208

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COc1ccc2c(c1)CN(C(=O)CCl)C(c1ccccc1)C2

NAU-LAT-64f4b287-4
0.208

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O=C(Nc1ccc(N2CCNC2=O)cc1)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-4
0.208

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CC(C)(CNC(=O)C1CNC(=O)N1)N1CCc2ccccc2C1

RED-RED-10c9212c-45
0.207

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Cc1n[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)Nc2cccnc2)CC1

MAR-TRE-2fd8122f-19
0.207

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N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(C2)C(=O)N(c2cncc4ccccc24)C(=O)N3CC2CCC(=O)NC2)CC1

JOH-MSK-949975c8-1
0.207

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O=C(Cc1cncc2ccccc12)Nc1cccc(OC2CCC(=O)N2)c1

ERI-UCB-ce40166b-2
0.207

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O=C(Nc1ccccc1)N1CCN(S(=O)(=O)F)CC1

SAD-SAT-2fd372d1-8
0.207

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Discussion:

Contributor: Luis Antunes, Independent - Thu, 26 Mar 2020 03:58:38 +0000