Molecule Details

DOU-UNK-b5326f8f-2 View Submission
CC(=O)Nc1cncc(CCNC(=O)c2ccccc2F)c1C
Molecular Properties
SMILES:
CC(=O)Nc1cncc(CCNC(=O)c2ccccc2F)c1C
MW: 315.348
Fraction sp3: 0.24
HBA: 3
HBD: 2
Rotatable Bonds: 5
TPSA: 71.09
cLogP: 2.46002
Covalent Warhead: ✗
Covalent Fragment: ✔️

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

AAR-POS-d2a4d1df-2

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

AAR-POS-d2a4d1df-26

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

AAR-POS-d2a4d1df-9

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OC1CCN(Cc2ccsc2)CC1

AAR-POS-d2a4d1df-7

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

MED-COV-4280ac29-15

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CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8

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CN1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1

AAR-POS-d2a4d1df-20

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O=C(CCl)N1Cc2ccccc2C(c2ccccc2)C1

AAR-POS-0daf6b7e-14

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O=C(NCCc1ccncc1)c1ccccc1F

AAR-POS-d2a4d1df-10
0.465

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Cc1ccncc1NC(=O)CCNC(=O)c1ccccc1F

PET-SGC-2e937068-1
0.463

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COCCn1cc(CCNC(=O)c2ccccc2F)c2cccnc21

MAR-TRE-3159af1a-68
0.383

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CN(Cc1cc(CCNC(=O)c2ccccc2F)ccn1)C(=O)NC1CC1

ASH-UNK-40b46b30-4
0.333

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CC(=O)NCCNC(=O)c1ccccc1NC(=O)c1cncnc1

MAR-TRE-799db12b-20
0.329

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CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(N)=O

MAR-TRE-fd17a9b8-33
0.308

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O=C(Nc1ccccc1)NC12CC(CCNC(=O)c3ccccc3F)CCN1C2

SAD-SAT-cefd50cc-5
0.301

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Cc1ccncc1NC(=O)CCc1ccccc1F

BEN-DND-93268d01-7
0.299

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O=C(Cc1csc(NC(=O)c2ccccc2F)n1)Nc1cccnc1

MAR-TRE-2fd8122f-53
0.296

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O=C(Nc1ccccc1)Nc1cnccc1C(=O)NCCc1c[nH]c2ccc(F)cc12

MAK-UNK-37f1d6fa-4
0.284

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Cc1c(N)cncc1NC(=O)Nc1ccccc1

TRY-UNI-714a760b-8
0.280

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O=C(Nc1cccnc1)Nc1ccccc1C(=O)NCCc1c[nH]c2ccc(F)cc12

MAK-UNK-37f1d6fa-1
0.279

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Cc1c(N)cncc1NC(=O)Cc1ccccc1

TRY-UNI-714a760b-2
0.277

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O=C(NCCc1c[nH]c2c(C(=O)O)cccc12)c1cncnc1

MAR-TRE-4f781e27-23
0.277

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C#CCNC(=O)c1ccccc1NC(=O)c1cncnc1

MAR-TRE-8190bb11-51
0.276

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Cc1cc2c(CCNC(=O)c3cncnc3)c[nH]c2cc1F

MAR-TRE-4f781e27-82
0.274

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Cc1c(NC(=O)[C@@H]2CCOc3ccc(Cl)cc32)cncc1-c1ccccc1F

BEN-DND-a7517465-11
0.274

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O=C(Cc1ccccc1F)Nc1cncc2ccccc12

RAL-THA-2d450e86-37
0.273

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Cc1cnc2[nH]cc(CCNC(=O)c3cncnc3)c2c1

MAR-TRE-4f781e27-81
0.272

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O=C(Nc1ccccc1)Nc1cncc(C(=O)NCCc2c[nH]c3ccc(F)cc23)c1

MAK-UNK-37f1d6fa-3
0.271

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CC(=O)Nc1cnccc1-c1ccncc1NC(=O)Nc1ccccc1

MAK-UNK-129dcd6f-6
0.271

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Cc1ccc(CNC(=O)c2ccccc2NC(=O)c2cncnc2)cc1

MAR-TRE-9d18ae8c-83
0.269

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CC(=O)NCCc1ccccc1

ANT-DIA-b7f58f21-4
0.268

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COCCNC(=O)c1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

ALP-POS-d7944b10-16
0.267

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COC(=O)CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccccc3F)cn2)CC1

MAR-TRE-74c6519b-96
0.267

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CC(=O)Nc1cnccc1CCNC(=O)NC1CCCCC1

PET-SGC-c429dc17-1
0.266

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CC(=O)Nc1cnccc1CCNC(=O)NC1CCCCC1

CES-WAB-18e74d70-1
0.266

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Cc1cncc(NC(=O)Cc2cccc(Cl)c2)c1C

PET-UNK-8df914d1-3
0.264

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COc1cc(CCNC(=O)c2cncnc2)ccc1F

MAR-TRE-8190bb11-95
0.264

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CN(Cc1ccccc1)C(=O)Cn1nnc(-c2ccccc2NC(=O)c2ccccc2F)n1

MAR-LAB-ff9967db-33
0.264

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CC(=O)NCc1cc2c(cc1CCCCCc1ccncc1NC(C)=O)OCO2

NAT-WAB-78d8bb1c-2
0.263

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O=C(Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2)c1cncnc1

MAR-TRE-92684b97-22
0.262

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O=C(NCCc1c[nH]c2cc(F)c(Cl)cc12)c1cncnc1

MAR-TRE-e82e6c98-51
0.260

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CCc1cnc2[nH]cc(CCNC(=O)c3ccccc3)c2c1

ROM-UNK-ef52a3c9-4
0.260

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CN(C)C(=O)NCCc1ccc(NC(=O)c2cncnc2)cc1

MAR-TRE-8190bb11-69
0.258

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Cc1c(N)cncc1NC(=O)Cc1cccc(Cl)c1

TRY-UNI-714a760b-3
0.258

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O=C(Cc1cccc(F)c1F)Nc1cncc2ccccc12

RAL-THA-2d450e86-23
0.258

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O=C(Nc1ccccc1)Nc1cnccc1CCNC(=O)N1CCCCC1

DAR-DIA-03336633-11
0.257

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

TRY-UNI-714a760b-14
0.256

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

BEN-DND-93268d01-16
0.256

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CS(=O)(=O)Nc1cc2cncc(NC(=O)Cc3cccc(Cl)c3)c2cc1F

PET-UNK-c6bcc80b-7
0.255

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CC(=O)NCCc1c[nH]c2c(CC(=O)Nc3cnccc3C)cc(F)cc12

PET-SGC-1c3a473d-1
0.255

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O=C(NCCCN1C(=O)c2ccccc2C1=O)c1cncnc1

MAR-TRE-8190bb11-96
0.253

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CC(=O)NCCc1c[nH]c2c(CC(=O)Nc3cncc4ccccc34)cc(Cl)cc12

NAU-LAT-30527ac5-4
0.252

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O=C(CNC(=O)c1cncnc1)Nc1ccccc1

MAR-TRE-4f781e27-49
0.250

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CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8
0.250

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CNC(=O)CNC(=O)c1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

ALP-POS-d7944b10-1
0.250

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CC(=O)Nc1cnccc1C

AAR-POS-d2a4d1df-3
0.250

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CNC(=O)CNC(=O)c1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

ALP-POS-6479a3a9-3
0.250

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CC(NC(=O)c1cncnc1)c1cccc(NC(=O)Cc2ccccc2F)c1

MAR-TRE-9d18ae8c-62
0.250

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O=C(NCCc1c[nH]c2c(F)cc(Cl)cc12)c1cncnc1

MAR-TRE-be9ff7d2-39
0.250

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CC(=O)NCCc1c[nH]c2c(Nc3ccc(NC(C)=O)cc3)cc(F)cc12

GAB-REV-4a4e2ff3-14
0.247

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CSc1ncccc1C(=O)NCCc1nc(C)cc(=O)[nH]1

MAR-TRE-c8530538-39
0.247

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CC(=O)Nc1cnccc1-c1ncccc1NC(=O)Nc1ccccc1

MAK-UNK-129dcd6f-1
0.247

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CC(=O)NCCNS(=O)(=O)c1cccc(NC(=O)c2cncnc2)c1

MAR-TRE-799db12b-37
0.247

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CC(=O)Nc1cnccc1CN1CCN(C(=O)Nc2ccccc2)CC1

ANU-UNK-2781581f-2
0.247

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O=C(NCc1cccc(Cl)c1)c1cncc2ccccc12

ALP-POS-76eab5ce-2
0.247

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COCCn1cc(CCNC(=O)Nc2cccc(F)c2C)c2cccnc21

MAR-TRE-3159af1a-55
0.245

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O=C(Cc1ccccc1)Nc1cnccc1CCNC(=O)N1CCCCC1

DAR-DIA-03336633-9
0.245

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COc1ccccc1OCCNC(=O)c1cncc2ccccc12

MAR-UCB-f313ec4d-2
0.245

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O=C(NCCc1cccc2ccccc12)c1cc(=O)[nH]c2ccccc12

DAR-DIA-8e329c92-9
0.245

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COc1ccccc1OCCNC(=O)c1cncc2ccccc12

MAT-POS-91829f0d-1
0.245

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COc1ccc2[nH]cc(CCNC(=O)c3cncnc3)c2c1

MAR-TRE-be9ff7d2-73
0.245

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Cc1c(N)cncc1NC(=O)Cc1cccc(C#N)c1

TRY-UNI-714a760b-19
0.245

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Cc1cc(=O)[nH]c(CCNC(=O)c2cccnc2O)n1

MAR-TRE-c8530538-45
0.245

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O=C(Cc1cccc(Cl)c1)Nc1cncc2c(F)cccc12

JIN-POS-6dc588a4-13
0.245

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Cc1cccc(NC(=O)CNC(=O)c2cncnc2)c1C

MAR-TRE-9d18ae8c-48
0.244

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O=C(CNC(=O)c1cncnc1)Nc1ccc(F)c(F)c1F

MAR-TRE-c317dd82-35
0.244

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CC(=O)Nc1ccc(NCC(=O)Nc2cnccc2C)cc1

GAB-REV-70cc3ca5-21
0.244

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CN1CCN(C(=O)NCCc2ccncc2NC(=O)Cc2ccccc2)CC1

DAR-DIA-03336633-8
0.243

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CC(=O)NCc1cc2c(cc1CCCC(=O)Nc1cnccc1C)OCO2

NAT-WAB-78d8bb1c-1
0.243

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CC(=O)NCCc1c[nH]c2ccc(NC(=O)c3cncnc3)cc12

MAR-TRE-c317dd82-56
0.242

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O=C(Nc1ccccc1C(=O)NCc1cccnc1)c1cncnc1

MAR-TRE-4f781e27-34
0.242

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O=C(Nc1ccccc1C(=O)NCc1ccco1)c1cncnc1

MAR-TRE-799db12b-60
0.242

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cccc(F)c12

MIC-UNK-50cce87d-1
0.242

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cccc(F)c12

RUB-POS-1325a9ea-2
0.242

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Cc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-27
0.242

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Cc1c(F)cc(S(=O)(=O)NC(=O)c2cncnc2)cc1C(=O)O

MAR-TRE-4f781e27-15
0.242

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O=C(Cc1cncc(F)c1)Nc1cncc2ccccc12

RAL-THA-2d450e86-35
0.242

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Cc1c(Cl)cccc1NC(=O)CNC(=O)c1cncnc1

MAR-TRE-a9136c7b-28
0.242

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CCC(C)NC(=O)c1ccccc1NC(=O)c1cncnc1

MAR-TRE-799db12b-63
0.242

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NCCc1ccncc1CC(=O)Nc1ccccc1

DAR-DIA-03336633-15
0.241

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O=C(Cc1ccc(NC(=O)c2cncnc2)cc1)NCCO

MAR-TRE-4f781e27-12
0.241

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CC(=O)NCCc1c[nH]c2c(NCC(=O)Nc3cccnc3)cc(F)cc12

TAM-UNI-c140e31a-3
0.241

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CCOc1ncccc1C(=O)NCCc1nc2ccccc2c(=O)[nH]1

MAR-TRE-c8530538-97
0.240

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COc1ccc(Cl)cc1OCCNC(=O)c1cncc2ccccc12

MAT-POS-54c4bf04-2
0.240

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CC(=O)Nc1cnccc1-c1cncc(NC(=O)C(C)c2cccc(Cl)c2)c1C

MAK-UNK-f203cb68-13
0.240

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CC(=O)Nc1cnccc1CCCCNC(=O)NC1CCCCC1

MAK-UNK-f2409524-15
0.240

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CC(=O)Nc1ccc(-n2cnc(C(=O)NCCc3ccccc3)c2)nc1

MAR-TRE-74c6519b-100
0.240

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O=C(Cc1ccc(Cl)c(F)c1)Nc1cncc2ccccc12

RAL-THA-2d450e86-9
0.240

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O=C(Cc1cncc2ccccc12)NCc1cc(Cl)ccc1F

DAR-DIA-6a49afbe-8
0.240

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O=C(NCCc1nc2cc(F)ccc2[nH]1)c1cncnc1

MAR-TRE-be9ff7d2-37
0.240

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CC(=O)Nc1cnccc1-c1cncc(NC(=O)Nc2ccccc2)c1

MAK-UNK-129dcd6f-7
0.240

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O=C(Cc1ccc(F)c(Cl)c1)Nc1cncc2ccccc12

RAL-THA-2d450e86-6
0.240

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Cc1nc(C(NC(=O)c2cncnc2)c2ccccc2F)no1

MAR-TRE-66ac689e-36
0.240

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O=C(CCl)Nc1ccccc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-66ac689e-50
0.239

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O=C(SCF)C1CCN(C(=O)c2ccccc2F)CC1

GIA-UNK-995df016-14
0.239

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CC(=O)NCCc1c[nH]c2c(NC(=O)Nc3cccnc3)cc(F)cc12

ASH-UNK-40b46b30-7
0.238

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Cc1ncncc1NC(=O)Nc1ccccc1

HAN-NEW-5f56c3bc-1
0.238

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CNc1ncccc1C(=O)NCCc1nc(C)cc(=O)[nH]1

MAR-TRE-c8530538-53
0.237

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Discussion:

Contributor: Doug Orsi - Thu, 26 Mar 2020 23:15:00 +0000