Molecule Details

DRA-CSI-3ab97369-16 View Submission
O=C(Nc1nnc(-c2ccc(Br)s2)s1)c1ccc(F)cc1
Molecular Properties
SMILES:
O=C(Nc1nnc(-c2ccc(Br)s2)s1)c1ccc(F)cc1
MW: 384.255
Fraction sp3: 0.0
HBA: 5
HBD: 1
Rotatable Bonds: 3
TPSA: 54.88
cLogP: 4.4205
Covalent Warhead: ✗
Covalent Fragment: ✔️

Filter9_metal

aryl bromide

O=C(NC1CCN(C(=O)CCl)CC1)c1ccccc1

AAR-POS-0daf6b7e-5

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

AAR-POS-d2a4d1df-25

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CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8

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

AAR-POS-0daf6b7e-15

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O=C(Nc1nnc(-c2ccc(Br)s2)s1)c1ccc(F)cc1

DRA-CSI-3ab97369-16
1.000

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O=C(Nc1nnc(-c2ccc(Br)s2)s1)c1ccccc1

DRA-CSI-3ab97369-14
0.707

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O=C(Nc1nnc(-c2ccc(Br)s2)s1)c1ccccc1

DRA-CSI-13f611db-2
0.707

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O=C(Nc1nnc(-c2ccc(Br)s2)s1)C1CCCC1

DRA-CSI-3ab97369-15
0.500

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O=C(Nc1nnc(-c2ccc(Br)s2)s1)C1CCCC1

DRA-CSI-13f611db-3
0.500

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O=C(Nc1nnc(-c2ccc(Br)s2)s1)C1CCN(C(=O)c2ccccc2)CC1

DRA-CSI-3ab97369-13
0.415

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O=C(Nc1nnc(-c2ccc(Br)s2)s1)C1CCN(C(=O)c2ccccc2)CC1

DRA-CSI-13f611db-1
0.415

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Brc1ccc(-c2nnc(NCc3ccccc3)s2)s1

DRA-CSI-57d71107-1
0.371

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Brc1ccc(-c2nnc(NCc3ccccc3)s2)s1

DRA-CSI-3ab97369-17
0.371

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CN(Cc1ccc(F)cc1)S(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1

MAR-LAB-ff9967db-5
0.318

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O=C(NCCCCNC(=O)c1ccc(F)cc1)Nc1ccccc1

AAR-UNI-c25c2f1e-79
0.266

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O=C(NCc1cccc(NC(=O)c2ccc(F)cc2)c1)c1cncnc1

MAR-TRE-9d18ae8c-7
0.261

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O=C(O)Cc1nnc(NC(=O)c2cncnc2)s1

MAR-TRE-e82e6c98-27
0.260

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CCCN1CCc2nc(NC(=O)c3ccc(C(=O)OC)cc3)sc2C1

MAT-POS-b5746674-28
0.253

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COC(=O)c1ccc(C(=O)Nc2nc3c(s2)CN(C)CC3)cc1

MAT-POS-b5746674-26
0.250

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CN1CCc2nc(NC(=O)c3ccc(Cc4ccccc4)cc3)sc2C1

MAT-POS-b5746674-27
0.250

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CC(=O)c1ccc(C(=O)Nc2nc3c(s2)CN(C)CC3)cc1

MAT-POS-b5746674-25
0.244

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Cc1nnc(NC(=O)Cc2cccc(Cl)c2F)s1

JAG-UCB-a3ef7265-10
0.244

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O=C(Nc1cccnc1)c1ccc(CNS(=O)(=O)c2ccc(F)cc2)cc1

MAR-TRE-f6f5f473-79
0.242

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COc1ccc(-c2nc3ccc(-c4ccc(NC(=O)c5ccc(F)cc5)nc4)cc3o2)cc1

DRA-CSI-3ab97369-9
0.238

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

MAR-TRE-66ac689e-86
0.237

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COc1ccc(Cc2nnc(NC(=O)c3cncnc3)s2)cc1

MAR-TRE-4f781e27-60
0.236

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O=C(CNC(=O)c1ccc(F)cc1)Nc1ccc2[nH]c(=O)[nH]c2c1

WIL-UNI-1faa9b10-56
0.230

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CC(=O)NCc1ccc(-c2nc(NC(=O)c3cncnc3)sc2C)s1

MAR-TRE-a9136c7b-30
0.226

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Cc1nc2ccc(C(=O)Nc3nn4cnnc4s3)cc2nc1C

WIL-UNI-2a57d06c-23
0.225

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CCOC(=O)C(C#N)C(=O)c1ccc(NC(=O)c2ccc(Br)cc2)cc1

MAR-TRE-1c920f6f-98
0.224

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CCCOc1ccc(C(=O)Nc2ncc(Cc3cccc(Cl)c3)s2)cc1

MAT-POS-b5746674-69
0.222

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

DRR-IMP-db50bf6e-1
0.216

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O=C(NC(c1ccncc1)c1ccc(F)cc1)c1cncnc1

MAR-TRE-66ac689e-58
0.212

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

MAR-TRE-799db12b-66
0.212

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

MAR-TRE-8190bb11-22
0.212

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O=C(Nc1ccc(F)cc1)Nc1nnc(CN2C=CC3C=CC=CC32)s1

MEV-UNK-0bf23af6-1
0.210

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N#C/C(C(=O)Nc1ccc(F)cc1)=C(/O)c1ccc(Cl)cc1

JOH-UNI-c7afdb96-2
0.210

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O=C(Nc1ccc(-c2nnc[nH]2)cc1)c1cccc(F)c1F

RED-RED-10c9212c-4
0.207

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O=C(NCc1coc2ccc(F)cc12)c1cncnc1

MAR-TRE-e82e6c98-91
0.205

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CC(=O)Nc1nnc(S(N)(=O)=O)s1

MAR-TRE-fffca54f-98
0.203

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NC(=O)c1cc(CNC(=O)C(=O)Nc2cc(F)ccc2F)on1

WIL-UNI-1faa9b10-37
0.202

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CC(=O)NCc1ccc(-c2csc(NC(=O)c3cncnc3)n2)s1

MAR-TRE-a9136c7b-73
0.202

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Cc1nnc(NC(=O)Nc2cccnc2)s1

ALE-HEI-f28a35b5-4
0.200

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O=C(Cn1c(=O)n(Cc2cccs2)c(=O)c2ncccc21)c1ccc(F)cc1

MAR-TRE-04c86cea-29
0.200

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O=C(Nc1nncn1C1CC1)C(F)(F)c1cccc(Cl)c1

NAU-LAT-e1818702-4
0.200

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

MAR-TRE-66ac689e-95
0.200

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

MAR-TRE-8190bb11-36
0.200

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O=C(/C=C/c1cnc2ccccc2n1)c1ccc(F)cc1

DRV-DNY-ae159ed1-2
0.200

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CC(NC(=O)c1cncnc1)(C(=O)O)c1ccc(Br)cc1

MAR-TRE-4f781e27-78
0.200

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O=C(NC1=CC=C(F)C1)Nc1ccc(C(=O)Nc2cn[nH]c2)cc1

CAS-DEP-e179b1f5-4
0.200

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Cc1nnc(NC(=O)CSc2ncccc2C#N)s1

MAR-TRE-6c5ef77a-26
0.200

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Cc1nnc(NC(=O)Nc2cnccc2C)s1

ALE-HEI-f28a35b5-2
0.198

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O=C(NC(CCO)c1ccc(F)cc1)c1cncnc1

MAR-TRE-66ac689e-62
0.198

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

ABI-SAT-30e287c1-2
0.198

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O=C(CCl)Nc1ccc(S(=O)(=O)c2ccc(F)cc2)cc1

MAR-TRE-6a44bbf2-90
0.197

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O=C(O)c1c[nH]c2cc(F)ccc2c1=O

DEN-EUR-293438d2-1
0.197

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N#CCSCC(=O)Nc1ccc(F)cc1

MAR-TRE-a3327163-54
0.197

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O=C(Cn1c(=O)n(Cc2ccccc2)c(=O)c2ncccc21)Nc1ccc(F)cc1

MAR-TRE-4b834d9a-72
0.196

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COCc1cc(C)nc(SCC(=O)Nc2ccc(F)cc2)c1C#N

MAR-TRE-6c5ef77a-32
0.196

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COC(=O)C(C)NC(=O)c1ccc(F)cc1NC(=O)c1cncnc1

MAR-TRE-a9136c7b-12
0.196

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Cn1ccc(C(NC(=O)c2cncnc2)c2ccc(F)cc2)n1

MAR-TRE-66ac689e-100
0.195

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O=C(Cc1ccc(F)cc1)NCCNC(=O)c1cncnc1

MAR-TRE-4f781e27-85
0.195

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CC(=O)N1CCN(C(F)(F)c2ccc(Br)s2)CC1

JOH-UNI-27ac80fd-31
0.195

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O=C(Nc1ccc(C(=O)NCCc2c[nH]c3ccc(F)cc23)cc1)Nc1cccnc1

MAK-UNK-37f1d6fa-7
0.194

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O=C(Nc1nnc(-c2ccccn2)o1)C1CCN(C(=O)c2ccc(F)cc2)CC1

DRA-CSI-7ec17797-7
0.194

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Nc1ccc(NC(=O)c2ccc(CNC(=O)C3CCCC3)cc2)cn1

MAR-TRE-f6f5f473-77
0.194

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Cn1ccnc1C(NC(=O)c1cncnc1)c1ccc(F)cc1

MAR-TRE-66ac689e-85
0.193

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NS(=O)(=O)c1cc(C(=O)NC(CO)c2ccc(F)cc2)ccc1F

WIL-UNI-1faa9b10-42
0.193

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CC(=O)OCCc1c[nH]c2ccc(F)cc12

SAN-PRS-3c4a6997-4
0.193

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O=C(Nc1cnc(F)c2ccc(F)cc12)C1CCOc2ccc(Cl)cc21

JOH-SUS-a69c159d-5
0.192

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COc1ccc(C(=O)Nc2nc(CC(=O)Nc3ccc(Cl)c(Cl)c3)cs2)cc1

MAT-POS-ea426761-12
0.192

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O=C(COc1ccc(Cl)cc1)Nc1ncc(Cc2ccc(F)cc2)s1

MAT-POS-b5746674-71
0.191

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N#Cc1cccnc1SCC(=O)Nc1ccc(F)cc1

MAR-TRE-6c5ef77a-66
0.191

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N#Cc1cccc(C(=O)Nc2ncc([N+](=O)[O-])s2)c1

GAB-FAC-0d239413-1
0.191

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O=C(NC(CCc1ccc(F)cc1)C(=O)O)c1cncnc1

MAR-TRE-92684b97-41
0.190

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O=C(Cc1ccc(F)cc1)Nc1cccnc1

MAK-UNK-a7b37c5e-5
0.190

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O=C(CF)N1CCN(Cc2ccc(Br)s2)CC1

JOH-UNI-27ac80fd-24
0.190

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NS(=O)(=O)c1cccc(NC(=O)COC(=O)c2ccc(F)cc2)c1

WIL-UNI-1faa9b10-16
0.189

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O=C(NC(Cc1ccc(Cl)cn1)C(=O)O)c1cncnc1

MAR-TRE-e82e6c98-20
0.188

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O=C(NCC(Cc1ccc(F)cc1)C(=O)O)c1cncnc1

MAR-TRE-92684b97-75
0.188

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Cc1ccncc1NC(=O)CCc1ccc(F)cc1

BEN-DND-93268d01-5
0.188

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Nc1ncc(CC(=O)Nc2cc(F)ccc2F)s1

JAG-UCB-cedd89ab-9
0.188

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CCc1nnc(NC(=O)C(C)C(C)NC(=O)c2cncnc2)s1

MAR-TRE-e82e6c98-87
0.187

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Cc1nnc2c(=O)n(CC(=O)NCc3ccc(F)cc3)c3cccnc3n12

MAR-TRE-4b834d9a-14
0.186

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O=C(NS(=O)(=O)c1ccc(F)c(C(=O)O)c1)c1cncnc1

MAR-TRE-8190bb11-37
0.186

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Cc1ncccc1NC(=O)Nc1ccc(F)cc1

CAS-DEP-751a2458-6
0.185

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O=C(Cc1cccc(Cl)c1)Nc1[nH]nc2cc(F)ccc12

EDJ-MED-c8e7a002-10
0.185

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O=C(NCCc1ccccc1)c1ccc2c(c1)CCCN2C(=O)c1ccc(F)cc1

MAT-POS-b5746674-112
0.184

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O=C(Nc1ccc(N(Cc2csc(F)c2)C(=O)Cn2nnc3ccccc32)cc1)c1ccccc1

RUT-UNI-630c5802-9
0.184

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

MAR-TRE-c317dd82-76
0.184

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CC(=O)c1cc(C(=O)Nc2cncc(Br)c2O)n(C)c1

MAR-TRE-67513f76-7
0.184

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O=C(NC(c1ccc(F)cc1)c1ncc[nH]1)c1cncnc1

MAR-TRE-66ac689e-42
0.184

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Cn1cnnc1NC(=O)Cc1cccc(Cl)c1F

JAG-UCB-a3ef7265-2
0.184

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O=C(CCCc1nc(O)oc1CCl)c1ccc(F)cc1

MAR-TRE-8a25d817-24
0.184

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Cc1nnc(NC(=O)Cc2cccc(Cl)c2F)n1C

JAG-UCB-a3ef7265-4
0.184

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NC(=O)c1ccc(F)c(NC(=O)C(=O)NCc2ccccc2)c1

WIL-UNI-1faa9b10-51
0.184

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COC(=O)C(Cc1c[nH]c2cc(F)ccc12)NC(=O)c1cncnc1

MAR-TRE-799db12b-12
0.184

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Nc1ccc(CC(=O)N(Cc2csc(F)c2)c2ccc(NC(=O)c3ccccc3)cc2)cn1

RUT-UNI-630c5802-12
0.183

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COc1ccc(CNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)cc1OC

MAR-TRE-d0525fbf-70
0.183

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O=C(CCl)N1CCN(C(F)(F)c2ccc(Br)s2)CC1

JOH-UNI-27ac80fd-30
0.183

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N#CC(NC(=O)c1cncnc1)c1ccc(Br)cc1

MAR-TRE-92684b97-63
0.183

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O=C(SCF)C1CCN(C(=O)c2ccc(F)cc2)CC1

GIA-UNK-995df016-16
0.183

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O=C(Nc1cccnc1)c1ccc(S(=O)(=O)Nc2nccs2)cc1

MAR-TRE-2fd8122f-34
0.183

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

MAR-TRE-be9ff7d2-37
0.183

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Discussion:

Contributor: DR. ARINDAM TALUKDAR, CSIR-INDIAN INSTITUTE OF CHEMICAL BIOLOGY - Tue, 21 Apr 2020 12:28:23 +0000