Molecule Details

KAT-FAI-9b65c29e-1 View Submission
Cc1cccc(C2CN(C(=O)CS)CCN2c2ccccc2C#N)c1
Molecular Properties
SMILES:
Cc1cccc(C2CN(C(=O)CS)CCN2c2ccccc2C#N)c1
MW: 351.475
Fraction sp3: 0.3
HBA: 4
HBD: 1
Rotatable Bonds: 3
TPSA: 47.34
cLogP: 3.1864
Covalent Warhead: ✔️
Covalent Fragment: ✔️

Thiols

Filter74_thiol

thiols

thiol

thioles_(not_aromatic)

O=C(CCl)NNC(=O)c1cc2c(s1)CCCC2

AAR-POS-d2a4d1df-26

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O=C(CCl)N1CCN(S(=O)(=O)c2cccs2)CC1

LON-WEI-8f408cad-3

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Cc1cccc(C2CN(C(=O)CS)CCN2c2ccccc2[N+](=O)O)c1

KAT-FAI-78913094-1
0.659

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Cc1cccc(C2CN(C(=O)CS)CCN2c2ccccc2N2CCOCC2)c1

KAT-FAI-9b65c29e-2
0.628

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Cc1cccc(C2CN(C(=O)CCl)Cc3ccccc32)c1

NIR-THE-c331be7a-6
0.319

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N#Cc1ccccc1CC(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-9
0.299

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Cc1cccc(N2CCN(C(=O)CCl)CC2)c1

SAD-SAT-5b1897b2-4
0.294

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Cc1cccc(CC2CCN(C(=O)CCl)CC2)c1

MAK-UNK-af83ef51-6
0.289

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Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1

AAR-POS-d2a4d1df-24
0.287

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N#Cc1ccccc1C(Cl)C(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-8
0.280

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C=CC(=O)N1CCC(Cc2cccc(C)c2)CC1

MAK-UNK-10dfa458-10
0.278

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CC(C(=O)N1CCN(C(=O)CCl)CC1)c1ccccc1C#N

MAK-UNK-6ca90168-7
0.277

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N#Cc1ccccc1C(=O)C(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-6
0.275

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Cc1cccc(NC2CCN(C(=O)CCl)CC2)c1

NIR-THE-0d6461ce-1
0.272

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N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CCl)CC1

AAR-POS-d2a4d1df-37
0.269

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N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-7
0.269

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Cc1cccc(CN2CCN(C(=O)CCl)C[C@H]2CC(C)C)c1

SAD-SAT-c989feaa-8
0.267

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Cc1cccc(CN2CCN(C(=O)CCl)C[C@H]2CC(N)=O)c1

STU-CHA-0be58c98-1
0.267

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COc1ccc(Cl)cc1N1CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)C[C@H]1c1cccc(F)c1

DAR-DIA-1a77c53a-16
0.264

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Cc1cccc(C(c2ccccc2)N2CCN(C(=O)CCl)CC2)c1

GIA-UNK-7337c2f3-8
0.263

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O=C(CS)N1CCN2[C@H](C1)c1ccsc1S2(=O)=O

GAR-UNK-3268ad3c-1
0.260

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

DUN-NEW-f8ce3686-22
0.258

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O=C(CCl)N1CCN(c2ccccc2F)CC1

SAD-SAT-5b1897b2-10
0.256

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Cc1cccc(CC2CCN(C(=O)CCl)C(C(=O)O)C2)c1

MAK-UNK-af83ef51-5
0.255

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Cc1cccc(CN2CC3CC2CN3C(=O)CCl)c1

MAK-UNK-3f402c2b-3
0.253

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Cc1cccc(C(N2CCC(O)CC2)N2CCN(C(=O)CCl)CC2)c1

MIH-UNI-e573136b-7
0.253

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Cc1cccc(C23CC(c4ccccc42)N(C(=O)CCl)C3)c1

MAK-UNK-ec98eaf6-42
0.252

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CCNc1ccc(Nc2cc(C)cc(CN3CCN(C(=O)CCl)CC3)c2)c(C#N)c1

MAK-UNK-af83ef51-22
0.250

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Cc1cccc(CN2CCC(C#N)CC2)c1

JOO-PER-74f994a9-1
0.250

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Cc1cccc(C(C)(C)CNC(=O)C2CCN(C(=O)CCl)CC2)c1

SAD-SAT-29425be4-20
0.250

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Cc1ccc(CCC(c2cccc(C#N)c2)N2CCN(C(=O)CCl)CC2)cc1

PAU-WEI-b9b69149-6
0.248

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N#Cc1cnc(SCC(=O)N2CCc3ccccc32)nc1N

MAR-TRE-0fda4e82-5
0.248

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Cc1cccc(C2(N3CCN(C(=O)CCl)CC3)CC(C(N)=O)C2)c1

STU-CHA-07310c75-1
0.248

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COC(=O)C1CC(Cc2cccc(C)c2)CCN1C(=O)CCl

MAK-UNK-af83ef51-9
0.248

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N#Cc1cccc(C2CN(C(=O)CCl)Cc3ccccc32)c1

NIR-THE-c331be7a-2
0.248

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CCNc1cccc(C#N)c1CN1CCN(C(=O)CCl)CC1

MED-COV-4280ac29-24
0.248

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Cc1ccc(C(c2cccc(C)c2)N2CCN(C(=O)CCl)CC2)cc1

MED-COV-4280ac29-23
0.247

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CNc1ccc(Nc2cc(C)cc(CN3CCN(C(=O)CCl)CC3)c2)c(C#N)c1

MAK-UNK-849bee6c-18
0.245

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N#Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1C(=O)N1CCC(O)CC1

MAK-UNK-10dfa458-38
0.245

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CCOC(=O)C1CC(Cc2cccc(C)c2)CCN1C(=O)CCl

MAK-UNK-af83ef51-7
0.245

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Cc1cccc([C@H](c2cccc(Cl)c2)N2CCN(C(=O)CCl)CC2)c1

MED-COV-4280ac29-7
0.245

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Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(Nc2ccc(N)cc2C#N)c1

MAK-UNK-849bee6c-19
0.243

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CNS(=O)(=O)c1ccc(C#N)c(C2CN(C(=O)CCl)Cc3ccccc32)c1

TAM-UNI-d1c3dd9f-10
0.243

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Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(Nc2ccnc(C#N)n2)c1

MAK-UNK-849bee6c-2
0.243

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Cc1cccc(C2CC(c3ccc4c(c3)OCO4)=NN2S(C)(=O)=O)c1

JAR-KUA-8c13982c-12
0.243

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Cc1cccc(CN2CCN(C(=O)C(Cl)NC=O)CC2)c1

MAK-UNK-af83ef51-10
0.242

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NC(=O)C1CCCN1c1ccccc1N1CCN(C(=O)CCl)CC1

DUN-NEW-f8ce3686-3
0.242

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Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(Nc2cccnc2C#N)c1

MAK-UNK-849bee6c-1
0.241

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Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(Nc2ccc(NCC#N)cc2C#N)c1

MAK-UNK-10dfa458-43
0.241

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N#Cc1ccccc1CN(C1CCC(O)CC1)C1CCN(C(=O)CCl)CC1

WAR-XCH-72a8c209-6
0.240

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

NIR-THE-0d6461ce-10
0.240

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

NIR-THE-0d6461ce-12
0.240

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O=C(CCl)N1CCN(c2ccccc2[N+](=O)[O-])CC1

AAR-POS-d2a4d1df-28
0.239

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Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(Nc2ccc(NC(=O)CCl)cc2C#N)c1

MAK-UNK-849bee6c-24
0.239

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

SAD-SAT-65574d3f-9
0.239

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C=CC(=O)N1CCN(c2cccc(C)c2)CC1

AHN-SAT-02ef6d10-3
0.239

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Cc1cccc(C(CNS(C)(=O)=O)N2CCN(C(=O)CCl)CC2)c1

SEL-UNI-cd366922-9
0.238

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CC(CCc1ccccc1)N1CCN(C(=O)CCl)CC1

MAK-UNK-af83ef51-2
0.237

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

NIR-THE-0d6461ce-11
0.235

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

WAL-WAB-df110a02-2
0.235

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Cc1cccc(N(c2cccc(N)c2)C2CCN(C(=O)CCl)CC2)c1

MED-COV-4280ac29-4
0.235

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Cc1cccc(CN2CCN(c3nc(CC(=O)NCN4CCC(O)CC4)cs3)CC2)c1

MAK-UNK-e4a48a85-17
0.235

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Cc1cccc(NC(=O)CSc2ncccc2C#N)c1

MAR-TRE-14ce9fd6-43
0.235

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N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C2CCN(C(=O)CCl)CC2)CC1

SAD-SAT-f2e2579e-4
0.234

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

SIM-SYN-f15aaa3a-2
0.233

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C=CC(=O)N1CCC(Cc2cccc(C)c2)CC1C(=O)OC

MAK-UNK-10dfa458-12
0.233

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Cc1cccc(CC(=O)Nc2cnccc2C#N)c1

ALP-POS-95b75b4d-9
0.232

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N#Cc1nccc(Sc2cccc(CN3CCN(C(=O)CCl)CC3)c2)n1

MAK-UNK-849bee6c-17
0.232

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N#Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1

MAT-POS-ee51dedd-1
0.232

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N#CC(CCc1ccccc1)N1CCN(C(=O)CCl)CC1

MAK-UNK-10dfa458-39
0.232

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N#Cc1cccc(C(CCc2ccccc2)N2CCN(C(=O)CCl)CC2)c1

PAU-WEI-b9b69149-4
0.231

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

SAL-INS-1c7a5a55-11
0.231

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

JOE-SYG-2c9a1216-1
0.231

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)C(c2ccc(Cl)cc2)C1

DAN-LON-a5fc619e-6
0.231

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CN(c1cccc(CN2CCN(C(=O)CCl)CC2)c1)c1ccnc(C#N)n1

MAK-UNK-849bee6c-15
0.230

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N#Cc1cccc(C(CCc2ccc(C(F)(F)F)cc2)N2CCN(C(=O)CCl)CC2)c1

PAU-WEI-b9b69149-5
0.230

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Cc1cccc(NC2CC3CC2CN3C(=O)CCl)c1

MAK-UNK-ec98eaf6-32
0.230

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CCNc1ccc(Nc2cc(C)cc(CN3CCN(C(=O)CCl)CC3)c2)c(C#N)n1

MAK-UNK-849bee6c-20
0.229

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N#Cc1cccnc1SCC(=O)N1CCc2ccccc21

MAR-TRE-1c920f6f-82
0.229

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O=C(CCl)N1CCN2C(CCCC2c2cccc(F)c2)C1

JON-MCD-47e58de1-1
0.229

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COc1ccccc1-n1cc(CN2CCN(C(=O)CCl)CC2)nn1

ANT-STE-dbb91f63-3
0.229

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CC(=O)N1CCN(Cc2cccc(C#N)c2)CC1

PAT-UNK-b2d83456-1
0.228

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N#Cc1cccc(NC2CCN(C(=O)CCl)C2)c1

TAT-ENA-80bfd3e5-10
0.228

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N#Cc1cccc(C(c2ccccc2)N2CCN(C(=O)CCl)CC2)c1

DAR-DIA-3e9bbd81-11
0.228

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Cc1cccc(NC(=O)CN2C(=O)C(=O)c3ccccc32)c1

LOR-NOR-30067bb9-8
0.228

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Cc1cccc(CC2CC3CCC(C2)N3C(=O)CCl)c1

MAK-UNK-af83ef51-8
0.227

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Cc1cccc(NC(=O)C(C#N)C(=O)C2CCCC2)c1

JOH-UNI-c7afdb96-6
0.227

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C=CC(=O)N1CCC(N(Cc2ccccc2C#N)C2CCC(O)CC2)CC1

WAR-XCH-72a8c209-10
0.226

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Cc1cccc(C#Cc2ccc(CNC(=O)N3CCOCC3)cc2)c1

PAT-GYR-de8eec61-5
0.226

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CCOC(=O)C1CCN(CCCOc2ccccc2C#N)CC1

MAR-TRE-a3327163-44
0.226

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CCNc1ncc(C#N)cc1C(c1cccc(Cl)c1)N1CCN(C(=O)CCl)CC1

MED-COV-4280ac29-34
0.226

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CCNc1cc(Nc2cc(C)cc(CN3CCN(C(=O)CCl)CC3)c2)cc(C#N)n1

MAK-UNK-849bee6c-21
0.226

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Cc1ccc2c(c1)C(c1ccccc1)CN(C(=O)CCl)C2C1CS(=O)(=O)CC1N1CCCC1=O

DAV-CRI-f4772df7-1
0.226

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Cc1ccc2c(c1)C(c1ccccc1)C(=O)N(C(=O)CCl)C2C1CS(=O)(=O)CC1N1CCCC1=O

DAV-CRI-f4772df7-6
0.226

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CC(=O)Nc1ccc(C#N)cc1CN1CCN(C(=O)CCl)CC1

TAM-UNI-d1c3dd9f-18
0.225

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Cc1cccc(CN2CCN(C(=O)c3ccc(C#Cc4ccc(C5CCN(Cc6ccsc6)CC5)nc4)cc3)CC2)c1

MAK-UNK-e4a48a85-16
0.225

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Cc1ccccc1CC(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-10
0.225

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Cc1ccc(S(=O)(=O)NCc2ccccc2C#N)c(C)c1

WAR-XCH-79d12f6e-2
0.224

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N#Cc1cccc(CC2CCN(C(=O)CCl)CC2)c1

MAK-UNK-10dfa458-40
0.224

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N#Cc1ccccc1OCCOCCN1CCCCC1

MAR-TRE-1c920f6f-6
0.224

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Cc1cccc(C(N2CCCOCC2)N2CCN(C(=O)CCl)CC2)c1

MIH-UNI-e573136b-6
0.224

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CN(c1cnc(C#N)nc1)c1cccc(CN2CCN(C(=O)CCl)CC2)c1

MAK-UNK-849bee6c-14
0.224

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Discussion:

Contributor: Kathleen Frey, Fairleigh Dickinson University - Fri, 03 Apr 2020 01:58:55 +0000