Molecule Details

VLA-UNK-b5cf542b-1 View Submission
NCC(CC(=O)O)c1ccccc1
Molecular Properties
SMILES:
NCC(CC(=O)O)c1ccccc1
MW: 179.09
Fraction sp3: 0.3
HBA: 2
HBD: 2
Rotatable Bonds: 4
TPSA: 63.32
cLogP: 1.2
Covalent Warhead: ✗
Covalent Fragment: ✗

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

MAK-UNK-27459e11-6
0.373

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NC[C@@H](CCc1cncc(CO)c1)c1ccccc1

CHA-KIN-6a7389f6-1
0.351

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

LON-WEI-1908424e-16
0.340

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

MAR-TRE-aca67d11-30
0.317

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

MAR-TRE-8190bb11-11
0.295

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

MAR-TRE-423310b6-62
0.295

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

MAK-UNK-27459e11-13
0.288

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O=C(CCl)N1CC2CC1CN2C(c1ccccc1)c1ccccc1

MAK-UNK-df1a028e-9
0.283

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O=C(CC(c1ccccc1)c1ccccc1)Nc1cccnc1

AUS-ARG-7cfdce8f-11
0.281

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

TAM-UNI-c140e31a-10
0.279

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

MAR-TRE-8190bb11-48
0.279

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

SIM-SYN-f15aaa3a-1
0.278

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O=C(O)C(C(=O)Oc1csc(CCl)n1)c1ccccc1

MAR-TRE-36bf7dba-30
0.274

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CC(C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-93268d01-1
0.268

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

BEN-DND-03406596-12
0.268

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

BEN-DND-03406596-11
0.268

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CC(C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-03406596-4
0.268

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

WIL-WAB-6ef46ddb-1
0.268

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

PET-SGC-d5b502b1-1
0.268

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CC(C)N(C(=O)CCl)c1ccccc1

SAD-SAT-d8079f6f-10
0.265

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O=C(CCl)N1CCC(C(c2ccccc2)c2ccccc2)CC1

MAK-UNK-6ca90168-11
0.263

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

AAR-UNI-c25c2f1e-75
0.261

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

MAR-TRE-f5c2d31c-84
0.258

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NCC(N)C(=O)O

HUN-WAB-acb6a578-1
0.257

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CN(C(=O)CCl)c1ccccc1

SAD-SAT-d8079f6f-8
0.255

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C=CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1

MAK-UNK-6ca90168-12
0.255

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

MAR-TRE-87acfbcc-50
0.254

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NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1ccccc1

MAR-TRE-e86a56b5-69
0.254

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O=C(CCl)N1CC2CCC(C1)N2C(c1ccccc1)c1ccccc1

GIA-UNK-c4371e97-2
0.254

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N#C[C@H](c1ccccc1)N1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-92
0.254

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CN1[C@H]2CC[C@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2

MAR-TRE-fffca54f-75
0.254

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Cc1ccc(C(c2ccccc2)N2CCN(C(=O)CCl)CC2)cc1

GIA-UNK-7337c2f3-7
0.254

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

MAR-TRE-87acfbcc-95
0.254

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O=C(NC(NCCc1ccccc1)c1ccccc1)c1cccs1

MAK-UNK-194150d3-7
0.254

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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
0.250

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CCN1CCN(CC(=O)C(C#N)c2ccccc2)CC1

MAR-TRE-0fda4e82-25
0.250

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C[C@@H](NC(=O)c1ccccc1NC(=O)CCl)c1ccccc1

MAR-TRE-6a44bbf2-57
0.250

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O=C(CCl)N1CCN(C(c2ccccc2)c2ccccc2F)CC1

GIA-UNK-7337c2f3-6
0.250

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O=C(CCl)N1CC2CC1CN2C(c1ccccc1)c1cccc(Cl)c1

DAR-DIA-3e9bbd81-3
0.250

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O=C(CCl)N1CCN(C(c2ccccc2)c2cc(Cl)cc(Cl)c2)CC1

GIA-UNK-4de5abb1-1
0.250

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

GIA-UNK-20b63697-7
0.250

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Cn1c([C@@H](NC(=O)Cc2cnnn2CN)c2ccccc2)nc2ccccc21

BAR-COM-655b106d-5
0.247

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

MAR-TRE-04c86cea-19
0.246

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O=C(NC(Cc1nnc[nH]1)c1ccccc1)c1cncnc1

MAR-TRE-4f781e27-4
0.246

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O=C(CCl)N1CCN(C(c2ccccc2)c2cccc(Cl)c2)CC1

GIA-UNK-7337c2f3-2
0.246

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O=C(CCl)N1CCN(C(c2ccccc2)c2cccc(Cl)c2)CC1

DAR-DIA-3e9bbd81-12
0.246

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NC(C(=O)Nc1cncc2ccccc12)c1ccccc1

MAK-UNK-919546f0-2
0.246

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N[C@H](C(=O)Nc1cncc2ccccc12)c1ccccc1

MAK-UNK-f481d203-4
0.246

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N[C@@H](C(=O)Nc1cncc2ccccc12)c1ccccc1

MAK-UNK-f481d203-3
0.246

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O=C(NC(c1ccccc1)c1ccccn1)c1cncnc1

MAR-TRE-9d18ae8c-67
0.246

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CN1CCN(CC(=O)C(C#N)c2ccccc2)CC1

MAR-TRE-0fda4e82-27
0.246

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N#CC(C(=O)CN1CCOCC1)c1ccccc1

MAR-TRE-0fda4e82-37
0.246

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CC(=O)N1CCN(C(c2ccccc2)N2CCC(O)CC2)CC1

WIL-LEE-23e8b574-5
0.246

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Cc1ccncc1NC(=O)C(C)c1ccccc1

AHN-SAT-202241f6-1
0.246

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Cc1ccncc1NC(=O)C(C)c1ccccc1

TRY-UNI-714a760b-17
0.246

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

MAR-TRE-aca67d11-10
0.246

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

WAR-XCH-bdd24732-1
0.246

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

MAR-TRE-85681e92-49
0.246

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

MAR-TRE-d3c2bf0e-33
0.245

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CC(Br)NC(=O)Nc1ccccc1

MAX-MCD-16e3709a-1
0.245

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Cc1ccccc1C(c1ccccc1)N1CCN(C(=O)CCl)CC1

GIA-UNK-7337c2f3-9
0.242

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O=C(CCl)NC(=O)OCc1ccccc1

MAK-UNK-f983951f-5
0.241

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

BAR-COM-4e090d3a-28
0.240

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O=C(CCl)Nc1ccccc1

SAD-SAT-6b5a89f0-8
0.239

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O=C(Nc1cc(F)ccc1F)C(=O)NC(CO)c1ccccc1

WIL-UNI-1faa9b10-4
0.239

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O=C(CCl)N1CC2CC1CN2C(c1ccccc1)C(CO)CO

MAK-UNK-5d2caa6f-3
0.239

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Cc1ccncc1NC(=O)C(CO)c1ccccc1

BEN-DND-93268d01-3
0.238

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O=C(CCl)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1

GIA-UNK-7337c2f3-1
0.238

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Cc1c(N)cncc1NC(=O)C(C)c1ccccc1

TRY-UNI-714a760b-14
0.238

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

MAR-TRE-87acfbcc-35
0.238

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O=C(NCCC(c1ccccc1)c1ccccc1)c1cnccn1

AUS-ARG-7cfdce8f-13
0.238

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

GIA-UNK-20b63697-1
0.238

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O=C(O)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O

LON-WEI-4d77710c-19
0.237

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O=C(O)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O

LON-WEI-5e7d1b3e-19
0.237

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CC(=O)C(Cc1ccccc1)NC(=O)CCl

MAK-UNK-f983951f-22
0.236

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N#CC(c1ccccc1)N(O)c1cncnc1

MAR-TRE-85681e92-75
0.236

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N#CCN(CC#N)C(=O)CSc1ccccc1

MAR-TRE-14ce9fd6-17
0.236

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O=C(NC(CN1CCCC1=O)c1ccccc1)c1cncnc1

MAR-TRE-8190bb11-90
0.236

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Oc1ccccc1

RAM-UNK-6a5d9687-1
0.235

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COC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1

FAR-UNI-a04c1544-1
0.235

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CN1[C@@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H](O)C2

MAR-TRE-fffca54f-90
0.235

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O=C(CCl)N1CC2CCC(C1)N2C(c1ccccc1)c1cc(Cl)cc(Cl)c1

GIA-UNK-c4371e97-1
0.235

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Cc1cccc([C@H](C)c2cc(CN)c(CC(=O)O)cc2C)c1

AMI-SHA-46bf737e-1
0.234

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CC1CN(CC(=O)C(C#N)c2ccccc2)CC(C)O1

MAR-TRE-0fda4e82-57
0.234

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O=C(CCl)N1CCN(C(c2ccccc2)N2CCC(O)CC2)CC1

SEL-UNI-cd366922-5
0.234

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O=C(CCl)N1CCN(C(c2ccccc2)c2ccc(F)cc2)CC1

GIA-UNK-7337c2f3-4
0.234

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O=C(Nc1ccccc1)c1ccccc1

CHR-SOS-7098f804-9
0.234

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O[C@@H](CNc1ccccn1)c1ccccc1

SRE-UNK-d6ec0668-1
0.232

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O[C@H](CNc1ccccn1)c1ccccc1

SRE-UNK-f31cebfc-1
0.232

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O=C(CC(O)O)NCCCc1ccccc1

NEL-UNI-1464a899-4
0.232

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O=C(CCl)NC(CO)c1cccc(Cl)c1

DAV-CRI-3edb475e-4
0.232

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CCCC(=O)NC(CC)Cc1ccccc1

ALE-UNK-fca05062-6
0.232

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CC(NC(=O)CCl)c1cccc(Cl)c1

AAR-POS-0daf6b7e-10
0.232

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NC(C(=O)O)C(O)c1cccc(O)c1

HUN-WAB-7263dfed-1
0.231

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O=C(CCl)N1CCN(C(c2ccccc2)c2ccc(-c3ccccc3)cc2)CC1

GIA-UNK-7337c2f3-10
0.231

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COc1cc(O)cc(OC)c1C[C@H](NC(=O)c1ccccc1)C(=O)O

MAR-TRE-e86a56b5-94
0.231

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O=C(CCl)N1CCN(C(c2ccccc2)C2CCCCC2)CC1

GIA-UNK-20b63697-6
0.231

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O=C(CCl)N1CCN(C(c2ccccc2)c2ccccc2Cl)CC1

GIA-UNK-7337c2f3-3
0.231

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O=C(O)CC(NC(=O)c1cncnc1)c1cccc(O)c1

MAR-TRE-66ac689e-41
0.231

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O=C(CCl)NOCc1ccccc1

MAK-UNK-f983951f-13
0.231

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Discussion:

Contributor: Vladimir Vinnikov - Fri, 18 Dec 2020 11:28:02 +0000