Molecule Details

JOH-IMS-54aa76a2-6 View Submission
Cc1cc(F)ccc1[C@](C)(CO)NC1CC1
Molecular Properties
SMILES:
Cc1cc(F)ccc1[C@](C)(CO)NC1CC1
MW: 223.14
Fraction sp3: 0.54
HBA: 2
HBD: 2
Rotatable Bonds: 4
TPSA: 32.26
cLogP: 2.09
Covalent Warhead: ✗
Covalent Fragment: ✗

Cc1cc(F)ccc1CS(N)(=O)=O

AAR-POS-0daf6b7e-46

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COCNc1ccc(F)cc1C

JOH-IMS-54aa76a2-8
0.288

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C[C@@](CO)(NC1CC1)N1CCCCCC1

JOH-IMS-7e73aedd-5
0.267

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Cc1cc(F)ccc1CS(N)(=O)=O

AAR-POS-0daf6b7e-46
0.254

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CC(CO)(NC1CC1)C(=O)Cc1cncnc1

MAK-UNK-748f8b7a-2
0.243

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Cc1cc(F)ccc1COC1(C)CNC1

JOH-IMS-54aa76a2-7
0.242

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CC(CO)(NC1CC1)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAK-UNK-ffc90da7-5
0.242

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CC(NC(=O)c1cncnc1)(C(=O)O)c1ccc(F)cc1Br

MAR-TRE-8190bb11-22
0.234

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Cc1ccc(O)cc1NC(=O)C(C)(C)c1cccc(F)c1

BAR-COM-0f94fc3d-13
0.224

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C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F

MAR-TRE-fffca54f-99
0.218

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CNC(=O)c1ccc(CS(=O)(=O)NCC(F)(F)c2ccc(F)cc2F)cc1

VIJ-CYC-1a381570-3
0.214

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CNC(=O)C(CNC(=O)c1cncnc1)Cc1ccc(F)cc1C

MAR-TRE-92684b97-46
0.214

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C=CC(=O)NC1CCN(Cc2ccc(F)cc2)CC1

AHN-SAT-02ef6d10-2
0.213

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CNc1ccc(F)cc1CC(=O)N[C@@H]1CCCNC1

JOH-IMS-0780e8d1-1
0.212

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CC(C)(NC(=O)Cc1noc2ccc(F)cc12)c1cccc(Cl)c1Cl

JUL-TUD-06b2044f-26
0.204

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CC(C)(C)NC(=O)C(N)c1cccc(F)c1

MAR-LAB-ca4662a6-4
0.203

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Cc1cnc(C(=O)N[C@@H](CC2CCC2)C(=O)C(N)=O)cc1C(=O)[C@@H](NC(=O)C(C)(C)C)C(C)(C)C

MAL-TAK-9a9c9ad0-1
0.202

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Nc1ccc(F)cc1CC(=O)N[C@@H]1CCCNC1

JOH-IMS-0780e8d1-4
0.200

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Cc1cccc(CN2CCC(C#N)CC2)c1

JOO-PER-74f994a9-1
0.197

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CNCCO[C@H](C(=O)N[C@@H]1CCCNC1)c1cc(F)ccc1NC

JOH-IMS-0780e8d1-3
0.194

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N#CC(C1C=CC(F)=C1)C1CCN(C(CO)c2cccc(F)c2)CC1

JON-UIO-066ce08b-12
0.193

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CNc1ccc(F)cc1[C@H](O)C(=O)N[C@@H]1CCCNC1

JOH-IMS-0780e8d1-5
0.193

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CCNc1ccc(F)cc1CN1CCN(C(C)=O)CC1

JAN-GHE-fd8d85a5-10
0.192

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Cc1nc(NCCNC(=O)Nc2ccc(F)cc2F)cc(N2CCOCC2)n1

MAR-TRE-f5c2d31c-27
0.189

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CC(NC(=O)c1cncnc1)(C(=O)O)c1cc(F)ccc1F

MAR-TRE-c317dd82-76
0.188

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O=C(O)NC(=O)Cc1c[nH]c2ccc(F)cc12

ABI-SAT-30e287c1-2
0.187

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CNc1ccc(F)cc1[C@H](OC)C(=O)N[C@@H]1CCCNC1

JOH-IMS-0780e8d1-2
0.186

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CCOC(=O)CC(NC(=O)c1cncnc1)c1ccc(F)cc1F

MAR-TRE-a9136c7b-58
0.186

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COc1nscc1NC(=O)NC(CO)c1ccc(F)cc1F

WIL-UNI-1faa9b10-26
0.186

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Cc1nc(NCCNS(=O)(=O)c2ccc(F)cc2F)cc(N2CCOCC2)n1

MAR-TRE-f5c2d31c-8
0.185

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Cc1cccc(NC(=O)C(C#N)C(=O)C2CC2)c1

JOH-UNI-c7afdb96-8
0.184

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Cc1ccncc1NC(=O)Cn1ccc2ccc(F)cc21

BAR-COM-0f94fc3d-18
0.184

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O=C(CC1C=NS(=O)(=O)C1)NCc1cccc(F)c1

MAK-UNK-942dcb71-3
0.183

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C[C@@H]1CN(C2CNc3cc(F)ccc32)CCN1C(=O)CCl

CHR-MCD-2f2b3cc8-1
0.182

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NS(=O)(=O)c1cc(C(=O)NC2CC2)c(Br)c(C(=O)N[C@H]2C[C@H]2F)c1

MED-UNK-7e7dab56-6
0.182

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CSCC(=O)N1CC[C@H](NC(=O)Nc2ccc(F)cc2F)[C@H]1C(=O)N(C)CC(N)=O

FAR-UNI-736b943a-11
0.182

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CSCC(=O)N1CC[C@H](NC(=O)Nc2ccc(F)cc2F)[C@H]1C(=O)N(C)CC(N)=O

FAR-UNI-9a76d7b5-2
0.182

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Cn1ccnc1C(NC(=O)c1cncnc1)c1ccc(F)cc1F

MAR-TRE-a9136c7b-52
0.182

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CC1CCOC2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12

MAR-TRE-ebcc4ad6-29
0.181

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CC(O)(CCCC1NC(=O)NC1=O)N1CCN(Cc2cccc(F)c2)CC1

VIT-UNK-2a0afa28-2
0.181

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O=C(CCl)N1CCCN(S(=O)(=O)c2cc(F)ccc2F)CC1

BEN-DND-76ad4ac9-10
0.181

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O=C(CCl)N1CCN2c3cc(F)ccc3SC2C1

SAD-SAT-bc31ec01-6
0.181

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O=C(CCl)N1CCCN(S(=O)(=O)c2cc(F)ccc2F)CC1

BEN-DND-03406596-6
0.181

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COC(=O)C(C)(NC(=O)c1cncnc1)c1cc(F)ccc1F

MAR-TRE-be9ff7d2-28
0.181

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O=C(CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cc(F)ccc23)C1)NC1CC1

EDJ-MED-ede277f6-7
0.180

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CNCc1cc(-c2ccccc2F)n(C(=O)NC2CCC(C(=O)O)=CC2OC)c1

MAK-UNK-0955449e-19
0.180

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O=C(CCl)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1

KAT-UNK-b2a0d5b1-1
0.179

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

NIR-THE-0d6461ce-1
0.179

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Cc1cc(C)c(C#N)c(SCc2ccc(C(=O)O)cc2)n1

MAR-TRE-14ce9fd6-50
0.179

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Cc1cccc(NC(=O)C(C#N)C(=O)C2CCC2)c1

JOH-UNI-c7afdb96-7
0.179

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C=CC(=O)NC1CN(c2cc(C)cc(F)c2)C(=O)N(c2cnccc2C)C1

AGN-NEW-63f62ae9-2
0.179

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Cc1cccc(CN2CC(N3CCC(O)CC3)CC2C(=O)NCCO)c1

MAK-UNK-e4a48a85-10
0.179

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CCCSCC(=O)C(C#N)C(=O)Nc1ccc(F)cc1F

JOH-UNI-c7afdb96-10
0.179

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C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1ccc(F)cc1C)c1cccnc1

LON-WEI-adc59df6-16
0.178

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Cc1cc(CN(C)C(=O)NC2CC2)no1

AAR-POS-d2a4d1df-9
0.178

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CCc1nocc1NC(=O)[C@H]1COc2cc(F)ccc2C1

JAG-UCB-c61058a9-42
0.178

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CCc1cc(F)ccc1-c1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

MAT-POS-f42f3716-4
0.177

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

SAD-SAT-29425be4-20
0.176

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O=c1c(F)cn(C2CCC(CO)O2)c(=O)n1-c1cncnc1

MAR-TRE-85681e92-19
0.176

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NS(=O)(=O)c1ccc(N2CCC(CNc3cccc(F)c3)CC2)cc1

WAR-XCH-b72a1bbc-47
0.176

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COC(=O)CC(NC(=O)c1cncnc1)c1ccc(F)cc1F

MAR-TRE-a9136c7b-46
0.176

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COc1cccc2c1OCC(NC(=O)c1cc(=O)[nH]c3ccc(F)cc13)C2

MAT-POS-590ac91e-35
0.176

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CC(=O)N1CCCc2cc(NCc3ccc(F)cc3Cl)ccc21

MIC-IOC-304754b1-2
0.176

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O=S(=O)(NC(CO)Cc1c[nH]c2ccccc12)c1ccc(F)cc1F

WIL-UNI-1faa9b10-29
0.176

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Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(=O)[nH]c4ccc(F)cc34)CC2)c(C)c1

MAT-POS-590ac91e-64
0.175

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Cc1cc2oc3c(c(=O)c2cc1Cl)[C@@H](c1ccc(F)cc1)N(CCCO)C3=O

PAU-UNI-589039f7-1
0.175

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Cc1cc2oc3c(c(=O)c2cc1Cl)[C@@H](c1ccc(F)cc1)N(CCCO)C3=O

PAU-UNI-d269d79c-2
0.175

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O=C(NCC1COc2ccccc2O1)c1cc(=O)[nH]c2cc(F)ccc12

MAT-POS-590ac91e-31
0.175

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Cc1ccncc1NC(=O)Cc1cccc(F)c1

ALP-POS-95b75b4d-1
0.175

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

JOH-UNI-c7afdb96-6
0.175

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Cc1cccc(NCC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)c1

WAR-XCH-b72a1bbc-45
0.174

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

MAR-TRE-799db12b-75
0.174

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NC(=O)c1ccc(NC(=O)N2CCC[C@@H](c3cc(F)ccc3F)C2)cc1F

DAV-UNK-d94803a2-5
0.174

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O=C(NCCc1c[nH]c2ccc(F)cc12)NCC1CCCCC1

FRA-LAB-04e32718-1
0.174

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O=C(Nc1cnnn1C1CC1)N1CCOc2ccc(F)cc2C1

JAG-UCB-c61058a9-24
0.174

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Cc1cc(CN(C(=O)NC2CC2)C(=O)C(C)c2cccc(Cl)c2)no1

TRY-UNI-9f475305-8
0.174

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CN1CCC[C@H]1C(=O)NCCc1c[nH]c2ccc(F)cc12

NAU-LAT-81109c57-4
0.174

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O=C(NCC1COc2ccccc2O1)c1cc(=O)[nH]c2ccc(F)cc12

MAT-POS-590ac91e-30
0.173

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CS(=O)(=O)Nc1cccc(C(=O)CC(=O)N(c2ccc(F)cc2)C2C=CS(=O)(=O)C2)c1

JAR-IMP-ed466bb3-18
0.173

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O=C(CCl)C1CCN(S(=O)(=O)c2cccc(F)c2)CC1

BEN-DND-76ad4ac9-6
0.173

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O=C(CCl)N(c1ccc(F)cc1)C1C=CS(=O)(=O)C1

AAR-POS-0daf6b7e-8
0.173

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C#CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(F)c1)c1cnccc1C

DAR-DIA-48c639f7-9
0.173

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CNc1cnc(F)c(NC(=O)CC2CCCCC2)c1

SID-ELM-b654bfa2-8
0.173

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NS(=O)(=O)c1ccc(N2CCC(CNc3ccc(F)cc3)CC2)cc1

WAR-XCH-b72a1bbc-44
0.173

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COC(=O)CC(C)(NC(=O)c1cncnc1)c1ccc(F)cc1

MAR-TRE-799db12b-66
0.173

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O=C(NC(CCO)c1ccc(F)cc1F)c1cncnc1

MAR-TRE-a9136c7b-33
0.173

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CC(=O)NC(CC(=O)Nc1cccnc1)c1ccc(F)cc1F

MAR-TRE-2fd8122f-45
0.172

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Cc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1CC1CCCCC1

MIC-UNK-96659df2-1
0.172

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CC(NC1COCC1O)C(=O)NCCc1c[nH]c2ccc(F)cc12

MAK-UNK-be5ffcbc-3
0.172

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CC(NCc1c[nH]c2nccnc12)c1cc(F)ccc1N1CCC(O)CC1

RED-RED-10c9212c-52
0.172

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Cc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)C#N)c1ccc(C(C)(C)C)cc1

DAR-DIA-48c639f7-10
0.171

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O=C1CC(C(=O)NCCCn2cnc3ccccc32)c2ccc(F)cc2N1

TAT-ENA-80bfd3e5-12
0.171

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CNCc1c[nH]c2ccc(F)cc12

DAR-DIA-eace69ff-36
0.171

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Cc1ccncc1NC(=O)C(C)CC1CC1

MAT-POS-590ac91e-5
0.171

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CC(=O)N1CCN(CNC(=N)Nc2ccc(F)cc2)CC1

ISA-SCH-8e98219b-2
0.171

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O=C(CC1C=CS(=O)(=O)C1)NCc1cccc(F)c1

MAK-UNK-752736de-2
0.171

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

WIL-UNI-1faa9b10-4
0.171

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Cc1cc(CNC2CC2)cc(S(=O)(=O)NC(=O)c2cncnc2)c1C

MAR-TRE-92684b97-33
0.170

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Cc1ccn(-c2cc(NCCNC(=O)Cc3ccc(F)cc3)ncn2)n1

MAR-TRE-f5c2d31c-24
0.170

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CC[C@H](NC(=O)[C@H](CS(=O)(=O)CC1CC1)N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)C(=O)NC1CC1

MAT-POS-bfefc3ea-4
0.170

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O=c1cc(C2CCCCC2)oc2cc(F)ccc12

LYN-UNI-c2dd631d-3
0.169

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Discussion:

Contributor: John Thurmond, IMSA - Wed, 09 Dec 2020 00:17:26 +0000