Molecule Details

SRE-UNK-d6ec0668-1 View Submission
O[C@@H](CNc1ccccn1)c1ccccc1
Molecular Properties
SMILES:
O[C@@H](CNc1ccccn1)c1ccccc1
MW: 214.11
Fraction sp3: 0.15
HBA: 3
HBD: 2
Rotatable Bonds: 4
TPSA: 45.15
cLogP: 2.23
Covalent Warhead: ✗
Covalent Fragment: ✗

O[C@H](CNc1ccccn1)c1ccccc1

SRE-UNK-f31cebfc-1
1.000

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CS(=O)(=O)NCCC(c1ccccc1)C(O)Nc1ccccn1

AND-WAB-6ed53ced-1
0.357

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CS(O)(O)NCCC(c1ccccc1)C(O)Nc1ccccn1

AND-WAB-bfd3647f-1
0.357

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Clc1ccc(CNc2cccnc2)c(CNc2ccccn2)c1

CAS-DEP-167c18e3-1
0.276

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Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1

AAR-POS-0daf6b7e-42
0.274

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O=C(NC(CC(O)c1ccccc1)C(=O)O)c1cncnc1

MAR-TRE-8190bb11-48
0.271

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

UNK-UNK-2ede4078-95
0.267

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Oc1ccccn1

AAR-POS-0daf6b7e-37
0.261

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O=C(NC(c1ccccc1)c1ccccn1)c1cncnc1

MAR-TRE-9d18ae8c-67
0.260

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OCC1(c2ccccn2)CCCC1

AAR-POS-0daf6b7e-22
0.259

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O=C(CC(c1ccccc1)c1ccccc1)Nc1cccnc1

AUS-ARG-7cfdce8f-11
0.254

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O=C(NCCC(c1ccccc1)c1ccccc1)c1cnccn1

AUS-ARG-7cfdce8f-13
0.254

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CNCCOC(C(=O)Nc1cccnc1)c1ccccc1

ADA-UNI-f8e79267-4
0.250

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C=CC(=O)NCC(=O)N(Cc1ccccc1)C[C@H](O)c1ccccc1

MED-COV-4280ac29-26
0.247

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O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)Nc1ccccn1

MAR-TRE-fd17a9b8-67
0.241

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COCC(C(=O)Nc1cnccc1C)c1ccccc1

BEN-DND-93268d01-2
0.240

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CS(=O)(=O)NCC(C(=N)N)c1ccccc1

MAK-UNK-27459e11-13
0.238

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

ADA-UNI-f8e79267-1
0.237

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

NJA-MAN-b8640440-43
0.237

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Cc1ccncc1NC(=O)C(CO)c1ccccc1

BEN-DND-93268d01-3
0.236

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Cn1c(SCC(=O)Nc2nccs2)nnc1C(O)c1ccccc1

MAR-TRE-fd17a9b8-43
0.235

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Cn1cc(NC(=O)Nc2ccccn2)c2ccccc2c1=O

MAT-POS-af71705c-1
0.234

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

PET-SGC-d0156db4-1
0.234

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

PET-SGC-b0f8bd49-1
0.234

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CS(=O)(=O)NC[C@H](C(=O)Nc1cccnc1)c1ccccc1

BEN-DND-362d364a-12
0.234

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

DRE-WAB-ae4a693c-1
0.234

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C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1ccccn1)c1cccnc1

BRU-LEF-8bac3ce8-1
0.233

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O=C(NCC(c1ccccc1)c1c[nH]c2ccccc12)c1cnccn1

RED-RED-10c9212c-54
0.233

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NCC(CC(=O)O)c1ccccc1

VLA-UNK-b5cf542b-1
0.232

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O=C(O)C(Nc1cnc(CCl)[nH]1)c1ccccc1

MAR-TRE-87acfbcc-50
0.232

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Cc1ccncc1NC(=O)CC(CNS(C)(=O)=O)c1ccccc1

PET-SGC-d5b502b1-1
0.232

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Cc1ccncc1NC(=O)CC(CNS(C)(=O)=O)c1ccccc1

WIL-WAB-6ef46ddb-1
0.232

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CCn1c(=O)c(=O)n(CC(=O)N[C@H](C)c2ccccc2)c2cccnc21

MAR-TRE-3e4e6814-3
0.229

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O=C(NC(Cc1ncc[nH]1)c1ccccc1)c1cncnc1

MAR-TRE-8190bb11-6
0.228

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Cc1ccncc1NC(C)C(CNS(C)(O)O)c1ccccc1

MAR-UNA-df66f71a-1
0.228

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CS(=O)(=O)NCC(CC(=N)N)c1ccccc1

MAK-UNK-27459e11-6
0.227

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O=C(CCc1cnn[nH]1)NC(Cn1cccn1)c1ccccc1

BAR-COM-4e090d3a-30
0.226

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Cc1ccncc1NC(=O)C(C)c1ccccc1

AHN-SAT-202241f6-1
0.225

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Cc1ccncc1NC(=O)C(C)c1ccccc1

TRY-UNI-714a760b-17
0.225

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Cc1ccncc1NC(=O)C(CNS(C)(=O)=O)c1ccccc1

DRE-WAB-eb790b7a-1
0.225

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Cc1ccncc1NC(=O)[C@H](CNS(C)(=O)=O)c1ccccc1

DAN-RED-da448e80-1
0.225

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Cc1ccncc1NC(=O)[C@@H](CNS(C)(=O)=O)c1ccccc1

PED-UNI-5b7f1100-1
0.225

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Cc1ccncc1NC(=O)[C@@H](CNS(C)(=O)=O)c1ccccc1

PED-UNI-8d53fd73-1
0.225

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O=C(Nc1cccnc1)C(c1ccccc1)N1CCS(=O)(=O)CC1

MAR-TRE-2fd8122f-90
0.225

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CC(C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-03406596-4
0.224

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C[C@H](C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-03406596-11
0.224

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O=C(O)C(Nc1cncnc1)C(O)c1ccccc1

MAR-TRE-85681e92-49
0.224

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CC(C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-93268d01-1
0.224

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C[C@@H](C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-03406596-12
0.224

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CNC[C@@H](C)C(=O)Nc1cccnc1-n1cccn1

MAR-TRE-9c797165-39
0.224

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CNCCC(C(=O)Nc1cccnc1)c1ccccc1

ADA-UNI-f8e79267-5
0.224

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CC(CNC(=O)CC(O)(c1nccn1C)C(F)(F)F)c1ccccc1

TAT-ENA-80bfd3e5-40
0.222

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OCC(c1ccccc1)n1ccn(C(CO)c2ccccc2)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-33
0.222

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Cc1ccncc1NC(=O)C(F)c1ccccc1

ABI-SAT-4d06482b-1
0.222

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N#CC(Nc1cnc(CCl)[nH]1)c1ccccc1

MAR-TRE-87acfbcc-71
0.221

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CC(C)(C)NC[C@H](O)c1cc(O)cc(O)c1

MAR-TRE-fffca54f-63
0.220

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O=C(Nc1ccccn1)[C@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-0fb4364c-1
0.220

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CC(c1ccccc1)C(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-35
0.219

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NC(=O)CN(C(=O)Nc1cnccn1)c1ccccc1

WJF-WAB-092bbb97-1
0.219

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CC1(C(=O)NCC(NC(=O)CCc2cnn[nH]2)c2ccccc2)CC1

BAR-COM-4e090d3a-18
0.218

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C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NC(C)(C)C)c1ccccc1

ERI-UCB-fbdd3ea1-24
0.217

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C[C@@H](NC(=O)Cn1c(=O)c(=O)n(C)c2ncccc21)c1ccccc1

MAR-TRE-3e4e6814-1
0.217

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COC(=O)C(Nc1cnc(CCl)[nH]1)c1ccccc1

MAR-TRE-87acfbcc-95
0.216

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O=C(O)CC(Nc1c[nH]nc1CCl)c1ccccc1

MAR-TRE-423310b6-62
0.216

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

UNK-UNK-2ede4078-104
0.214

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O=C(O)CCCN1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1

MAR-TRE-fffca54f-59
0.213

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N#Cc1ccc(NC(=O)CSc2ccccn2)cc1

MAR-TRE-1c920f6f-75
0.213

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NC(=O)C[S@@+]([O-])C(c1ccccc1)c1ccccc1

LON-WEI-1908424e-16
0.213

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N[C@H](CC(=O)Nc1ccc(NC(=O)C2CC2)nc1)c1ccccc1

MAR-TRE-04c86cea-19
0.212

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CC(C)(CNC(=O)NCc1ccccc1-n1cccn1)c1ccccc1

AAR-UNI-c25c2f1e-80
0.212

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O=C(CCc1c[nH]nn1)NC(Cn1cccn1)c1ccccc1

LON-WEI-8f408cad-6
0.212

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O=S(=O)(NCC(O)c1ccc(F)cc1)c1c[nH]c2nccc(Cl)c12

WIL-UNI-1faa9b10-53
0.212

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Cc1ccccc1C(C(=O)NCC(O)Cn1ccnn1)c1ccccc1

BAR-COM-4e090d3a-12
0.212

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O=C(Nc1ccccc1)N(c1cccnc1)c1ccccn1

DAR-DIA-fc970077-14
0.211

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Cc1ccncc1NC(=O)CCc1ccccn1

BEN-DND-93268d01-4
0.211

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CS(=O)(=O)NCC(CC(=O)Nc1cccnc1)c1ccccc1

TAM-UNI-c140e31a-10
0.210

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

ADA-UNI-f8e79267-2
0.210

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CC[C@@H](CNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1

AAR-UNI-c25c2f1e-75
0.210

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O=C(CC(=O)Nc1ccncc1)Nc1ccccc1

GIA-UNK-3f36037a-7
0.210

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CC(NC(=O)NC(Cc1nccn1C)c1ccccc1)c1ncco1

BAR-COM-4e090d3a-28
0.209

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O=C(NCC(c1ccccc1)c1c[nH]c2ccccc12)c1cncnc1

MAR-TRE-9d18ae8c-91
0.209

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Cc1ccnn1CC(=O)NCC(NC(=O)C(C)C#N)c1ccccc1

BAR-COM-0f94fc3d-7
0.209

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O=C(O)C(C(O)c1ccccc1)n1ccn(C(C(=O)O)C(O)c2ccccc2)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-39
0.209

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

MAR-UCB-195bc32d-13
0.208

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O=C(O)C(C(=O)c1nc(O)sc1CCl)c1ccccc1

MAR-TRE-aca67d11-10
0.208

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CC(C(=O)Nc1cnccc1O)c1ccccc1

BEN-DND-93268d01-15
0.208

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N#Cc1cccnc1SCC(=O)Nc1ccccc1

MAR-TRE-1c920f6f-42
0.208

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O=C(Nc1cncc2ccccc12)C1(CNc2ccccn2)CCOc2ccc(Cl)cc21

EDJ-MED-15e90dfc-5
0.208

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O=C(NC(CCc1ccccc1)c1ccccn1)c1cncnc1

MAR-TRE-9d18ae8c-50
0.207

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Cc1ccncc1NC(=O)C[C@H](c1ccccc1)N1CCC(O)CC1

ALP-POS-90c18d1d-1
0.207

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C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NC(C)(C)C)c1ccccn1

ERI-UCB-fbdd3ea1-25
0.207

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C[C@H](NC(=O)Cn1c(=O)c2nncn2c2ncccc21)c1ccccc1

MAR-TRE-3e4e6814-76
0.207

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C[C@@H](C[C@@H](C)Nc1ccccc1)c1ccccc1

LEI-UNA-45e2e23e-1
0.206

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CC(=O)N1CCN(C(=O)Cc2ccccn2)CC1

JON-UIO-066ce08b-3
0.206

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

JAG-SYN-9c2cd0bd-8
0.205

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N#CC(c1ccccc1)N(O)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-52
0.205

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Cc1cc(O)nc(SCC(=O)NC(c2ccccc2)c2ccccc2)n1

MAR-TRE-f5c2d31c-84
0.205

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

EMI-TUK-a58865cc-5
0.205

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O=C(CSc1ccccn1)C(C1CCS(=O)(=O)C1)n1cccn1

NJA-MAN-00c90aa2-16
0.205

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Cn1ccnc1CC(NC(=O)c1cncnc1)c1ccccc1

MAR-TRE-8190bb11-93
0.205

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Discussion:

Contributor: SREENATH - Sat, 02 Jan 2021 12:55:27 +0000