Molecule Details

SAD-SAT-2ceae68f-10 View Submission
C=CC(=O)NCCC(=O)N1CCOC(c2ccc(Cl)s2)C1
Molecular Properties
SMILES:
C=CC(=O)NCCC(=O)N1CCOC(c2ccc(Cl)s2)C1
MW: 328.06
Fraction sp3: 0.43
HBA: 4
HBD: 1
Rotatable Bonds: 5
TPSA: 58.64
cLogP: 1.99
Covalent Warhead: ✔️
Covalent Fragment: ✗
Source
Enamine BB: EN300-26603064
Enamine SCR: Z1479361016
Enamine REAL: Z1479361016
Mcule: MCULE-9885898890
MolPort: MolPort-046-814-919

Long aliphatic chain

CC(=O)NCCc1c[nH]c2ccc(F)cc12

AAR-POS-d2a4d1df-2

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C=CC(=O)NCCC(=O)N1CCOC(c2ccc(F)c(Cl)c2)C1

SAD-SAT-1f400d17-3
0.600

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C=CC(=O)NCCC(=O)N1CCN(C(=O)c2cccnc2Cl)CC1

SAD-SAT-b55127ae-8
0.395

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C=CC(=O)N1CCOC(c2cccs2)C1

SAD-SAT-f0a2747f-10
0.367

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O=C(CCl)N1CCO[C@@H](c2ccc(F)cc2)C1

MAR-TRE-6a44bbf2-39
0.350

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O=C(CCl)N1CCOC(c2ccc(F)cc2)C1

AAR-POS-d2a4d1df-33
0.350

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Cc1nc(O)nc(C)c1CCC(=O)N1CCOC(c2cccnc2)C1

MAR-TRE-dab8f6ea-28
0.326

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CN(C)Cc1ccc([C@H]2CN(C(=O)CCl)CCO2)cc1

JOK-SYG-8934678c-1
0.326

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C=CC(=O)NCCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1

SAD-SAT-2ceae68f-6
0.320

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C=CC(=O)N1CCO[C@H](c2cc(F)c(F)c(CO[C@H](C)Nc3cccnc3Cl)c2)C1

BEN-VAN-77cef4f8-5
0.296

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C=CC(=O)NCc1ccnc(N2CCOC(C)C2)c1

AHN-SAT-02ef6d10-8
0.295

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O=C(Cn1cccn1)N1CCOC(c2ccc(F)cc2)C1

IND-SYN-6c8299e8-12
0.280

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C=CC(=O)NCCc1cn2c(n1)SCC2

DAV-IMP-59dd6621-16
0.279

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C=CC(=O)N1CCO[C@H](c2ccc(F)c(CO[C@H](C)Nc3cccnc3Cl)c2)C1

BEN-VAN-77cef4f8-4
0.276

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C=CC(=O)N1CCO[C@H](c2cc(CO[C@H](C)Nc3cccnc3Cl)c(F)cc2F)C1

BEN-VAN-77cef4f8-6
0.276

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C=CC(=O)N1CCC(C(=O)Nc2ccnn2Cc2ccc(Cl)s2)CC1

SAD-SAT-b55127ae-6
0.276

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O=C(CN1CCN(c2ncccn2)CC1)N1CCOC(c2ccccc2)C1

MAR-TRE-dab8f6ea-15
0.263

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CC(=O)N1CCO[C@H](c2cc(F)c(F)c(CO[C@H](C)Nc3cccnc3Cl)c2)C1

BEN-VAN-77cef4f8-2
0.261

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O=C(CCl)N1CCN(Cc2ccc(Cl)s2)C[C@@H]1Cc1ccc(O)cc1

SEA-TRI-8252c13b-1
0.260

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C=CC(=O)N1CCO[C@@H](c2ccc(F)cc2C[C@H](C)Nc2ccc(C#N)cn2)C1

BEN-VAN-77cef4f8-10
0.256

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C=CC(=O)N1CCO[C@@H](c2cc(F)c(F)cc2C[C@H](C)Nc2ccc(C#N)cn2)C1

BEN-VAN-77cef4f8-11
0.256

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O=C(CCl)N1CCN(Cc2ccc(Cl)s2)CC1

AAR-POS-0daf6b7e-2
0.256

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C=CC(=O)N1CCO[C@@H](c2ccc(F)c(F)c2C[C@H](C)Nc2ccc(C#N)cn2)C1

BEN-VAN-77cef4f8-12
0.254

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C=CC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)s1

SAD-SAT-2ceae68f-9
0.253

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O=C(CN1CCN(c2ncccn2)CC1)N1CCOC(c2ccc(F)cc2)C1

MAR-TRE-dab8f6ea-49
0.252

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CN1C(=O)[C@H](Cc2cc(O)cc(F)c2)c2cc(F)cc([C@@H]3CN(C(=O)CCl)CCO3)c21

BOG-INS-da52c1c2-1
0.252

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CC(=O)N1CCO[C@H](c2cc(CO[C@H](C)Nc3cccnc3Cl)c(F)cc2F)C1

BEN-VAN-77cef4f8-3
0.250

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C=CC(=O)N1CCOC(c2cc(C#N)ccc2CC(=O)Nc2cnccc2C)C1

TRY-UNI-9f475305-9
0.250

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O=C(CCl)N1CCO[C@H](c2cc(F)cc3c2CO[C@@H]3Cc2cc(O)cc(F)c2)C1

BOG-INS-8ebd826b-1
0.250

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O=C(CCl)N1CC2CC1CN2Cc1ccc(Cl)s1

MAK-UNK-3f402c2b-16
0.250

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O=C(CCl)N1CCO[C@H](c2cc(F)cc3c2CC[C@@H]3Cc2cc(O)cc(F)c2)C1

BOG-INS-d6bb07dc-1
0.248

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NS(=O)(=O)c1ccc(N2CCC(c3ccc(Cl)s3)CC2)cc1

WAR-XCH-b72a1bbc-6
0.247

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C=CS(=O)(=O)CCC(=O)N1CCC(c2ccc(Cl)cc2)CC1

MAK-UNK-752736de-9
0.242

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C=CC(=O)N1CCN(Cc2ccc(C3CC3)cc2)[C@H](C)C1

ANT-OPE-3756b28b-1
0.242

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CC(=O)N1CCO[C@H](c2ccc(F)c(CO[C@H](C)Nc3cccnc3Cl)c2)C1

BEN-VAN-77cef4f8-1
0.241

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C=CC(=O)N1CCN(C2(c3ccc(Br)s3)CCO2)CC1

JOH-UNI-27ac80fd-34
0.241

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O=C(CCl)N1CCN(C2(c3ccc(Br)s3)CCO2)CC1

JOH-UNI-27ac80fd-33
0.239

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C=CC(=O)NCc1ccccc1S(=O)(=O)NC

JUA-UNI-a9dfaed1-3
0.238

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1

AAR-POS-0daf6b7e-15
0.238

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C[C@@H](N)C(=O)[C@H]1Cc2c(ccc(F)c2-c2cc(F)ccc2[C@@H]2CN(C(=O)CCl)CCO2)N(C)C1

BOG-INS-16021dc0-1
0.235

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C=CC(=O)N1CCN(C(=O)NCCN)c2ccccc21

DAV-IMP-59dd6621-28
0.235

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C=CC(=O)N(CC)CC(=O)N1CCCN(S(=O)(=O)c2ccc(Cl)s2)CC1

AHN-SAT-b1e6fbb2-1
0.233

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C=CC(=O)NCC(=O)N(CCN1CCOCC1)Cc1ccccc1Cl

MED-COV-4280ac29-22
0.233

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C=CC(=O)NCc1ccc2c(c1)OCO2

JOH-UNI-e19b918c-4
0.233

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CC1CN(C(=O)Cn2cccn2)CCO1

AAR-POS-0daf6b7e-38
0.233

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C=CC(=O)NCCc1ccc(S(N)(=O)=O)cc1

SAD-SAT-1f400d17-7
0.232

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CC1CN(C(=O)CCl)CCN1Cc1ccc(Br)s1

JOH-UNI-27ac80fd-28
0.231

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C=CC(=O)NCc1ccccc1S(=O)(=O)NC(C)(C)C

JUA-UNI-a9dfaed1-2
0.230

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(Cl)s2)[C@@H](CCc2ccccc2O)C1

SAL-INS-1ea6d4ee-3
0.229

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

MAR-TRE-6a44bbf2-20
0.228

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

SAD-SAT-65574d3f-8
0.228

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

AHN-SAT-de2502ba-12
0.228

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C=CC(=O)NCC(=O)N(Cc1ccccc1O)C[C@@H]1CCCO1

JUA-UNI-a9dfaed1-1
0.228

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C=CC(=O)N1CCN(C(=O)Cc2cccc(Cl)c2)CC1

SAD-SAT-b55127ae-1
0.227

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CC(=O)N1CCO[C@@H](c2cc(F)c(F)cc2C[C@H](C)Nc2ccc(C#N)cn2)C1

BEN-VAN-77cef4f8-8
0.226

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CC(=O)N1CCO[C@@H](c2ccc(F)cc2C[C@H](C)Nc2ccc(C#N)cn2)C1

BEN-VAN-77cef4f8-7
0.226

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C#CCNC(=O)N1CCN(C(=O)C=C)c2ccccc21

DAV-IMP-59dd6621-26
0.225

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O=C(NCCNS(=O)(=O)c1ccc(Cl)s1)Nc1cccnc1

SAD-SAT-135344c3-6
0.224

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NS(=O)(=O)c1ccc(N2CCC(CN3CCC(c4ccc(Cl)s4)CC3)CC2)cc1

WAR-XCH-b6889685-14
0.224

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C=CC(=O)N1CCN(Cc2cncs2)CC1

AHN-SAT-02ef6d10-6
0.224

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NS(=O)(=O)c1ccc(N2CCC(CN3CCCC(c4ccc(Cl)s4)C3)CC2)cc1

WAR-XCH-b72a1bbc-31
0.223

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C=CC(=O)NCC(=O)N(CCN1CCOCC1)Cc1sccc1Br

JUA-UNI-bc099708-3
0.223

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O=C(CCl)N1CCN(Cc2ccc(Br)s2)C(c2cnc[nH]2)C1

SAL-INS-1c7a5a55-12
0.223

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Cc1cc([C@@H]2CN(C(=O)CCl)CCO2)c(-c2c(F)ccc3c2C[C@@H](C(=O)[C@H]2C[C@@H]2O)N(C)C3)cc1F

BOG-INS-177e97e6-1
0.223

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C=CC(=O)NCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-e6dd326d-8
0.222

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CC(NC(=O)CCl)c1ccccc1CNC(=O)N1CCOCC1

TAM-UNI-d1c3dd9f-21
0.222

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C=CC(=O)NC1CCN(Cc2cccs2)CC1

SAD-SAT-1f400d17-8
0.222

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CC(=O)N1CCO[C@@H](c2ccc(F)c(F)c2C[C@H](C)Nc2ccc(C#N)cn2)C1

BEN-VAN-77cef4f8-9
0.222

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N#C[C@@H]1CN(C(=O)C[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CCO1

EDJ-MED-d203f206-25
0.221

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C=CC(=O)N1CCN(Cc2ccc(CC)s2)CC1

SAD-SAT-b55127ae-10
0.221

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Nc1ccc(C2CCN(C(=O)CCl)CO2)cc1

NIM-UNI-43fe0159-1
0.221

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CCC1OCCN1C(=O)CCl

SAD-SAT-d8079f6f-2
0.221

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C=CC(=O)NCC1CN2CCCCC2CO1

DAV-IMP-59dd6621-20
0.220

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C=CC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1

SAD-SAT-1f400d17-6
0.220

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

MAK-UNK-6ca90168-16
0.219

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C=CC(=O)NCc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C(N)=O)o3)CC2)cc1

SAD-SAT-f0a2747f-1
0.219

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C=CC(=O)N1CCN(Cc2cccc(Cl)c2)CC1

MAK-UNK-6ca90168-13
0.218

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O=C(CCl)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-10
0.218

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C=CC(=O)NCc1ccc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1

SAD-SAT-f0a2747f-2
0.218

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C=CC(=O)NCc1cnccc1CCNC(=O)NC1CCCCC1

LON-WEI-af038623-1
0.218

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O=C(CCl)N1CC2CC1CN2S(=O)(=O)c1ccc(Cl)s1

MAK-UNK-3f402c2b-24
0.217

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CC(=O)NCc1ccc(C2CCN(C(=O)CCl)CO2)cc1

NIM-UNI-43fe0159-8
0.217

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N#CC1CN(C(=O)c2ccco2)CCN1C(=O)CCl

MAK-UNK-987948f6-9
0.217

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C=CC(=O)NCCC(=O)N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1

JUA-UNI-a9dfaed1-5
0.217

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CC(=O)N1CCOC(CNc2nc(C)nc(O)c2Cl)C1

MAR-TRE-dab8f6ea-21
0.216

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C=CC(=O)N1CCN(C2(c3cccc(Cl)c3)CCO2)CC1

MED-COV-4280ac29-32
0.215

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C=CC(=O)N1CCC(c2nc3ccccc3s2)CC1

AHN-SAT-02ef6d10-4
0.215

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Cc1cccc(N(c2ccc(Cl)s2)C2CCN(C(=O)CCl)CC2)c1

NIR-THE-0d6461ce-11
0.214

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C=CC(=O)N1CCN(Cc2ccsc2)CC1

MAK-UNK-10dfa458-1
0.214

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O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCO[C@H](Cn2ccnn2)C1

EDJ-MED-d203f206-24
0.214

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O=C(NCc1ccc(Cl)cc1CN1CC2CC1CN2C(=O)CCl)N1CCOCC1

MAK-UNK-10799360-12
0.214

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O=C(CCl)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)CC1

SAD-SAT-f2e2579e-3
0.214

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C=CC(=O)NCC(=O)N(Cc1ccccc1)C[C@@]1(O)CN2CCC1CC2

JUA-UNI-a9dfaed1-4
0.214

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O=C(O)C1CN(C(=O)Cc2c[nH]c3ncccc23)CCO1

MAR-TRE-3159af1a-90
0.214

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C=CC(=O)N1CCN(C(C)CCc2ccccc2)CC1

MAK-UNK-10dfa458-9
0.213

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CCCc1n[nH]c(C2CN(C(=O)C3CCN(C(=O)CCl)CC3)CCO2)n1

LON-WEI-120e5cf5-8
0.213

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O=C(CCl)NCc1ccccc1CS(=O)(=O)N1CCOCC1

MAR-TRE-6a44bbf2-34
0.213

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C=CC(=O)N1CCN(Cc2cccc(Cl)c2)[C@H](CC(C)C)C1

SAD-SAT-c989feaa-6
0.212

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C=CC(=O)N1CCN(Cc2cccc(Cl)c2)[C@H](CC(N)=O)C1

SAD-SAT-c989feaa-7
0.212

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Cc1cccc(C(c2ccc(Cl)s2)N2CCN(C(=O)CCl)CC2)c1

SIM-SYN-f15aaa3a-2
0.212

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C=CC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-24
0.212

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Discussion:

Contributor: Sadit Joarder, SATEC - Mon, 01 Jun 2020 20:40:23 +0000