Molecule Details

Cc1c(OCC(F)(F)F)cc[n+](-c2nc3ccccc3[nH]2)c1CS

Molecular Properties
SMILES:
Cc1c(OCC(F)(F)F)cc[n+](-c2nc3ccccc3[nH]2)c1CS
MW: 354.09
Fraction sp3: 0.25
HBA: 3
HBD: 2
Rotatable Bonds: 4
TPSA: 41.79
cLogP: 3.52
Covalent Warhead:
Covalent Fragment:

quaternary nitrogen

Thiols

Filter74_thiol

thiols

thiol

thioles_(not_aromatic)

COc1cc[n+](-c2nc3ccccc3[nH]2)c(CS)c1C

MAR-TRE-143fb005-25
0.696

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COc1c(OCC(F)(F)F)cc[n+](-c2nc3ccccc3[nH]2)c1CS

MAR-TRE-143fb005-20
0.693

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COCCCOc1cc[n+](-c2nc3ccccc3[nH]2)c(CS)c1C

MAR-TRE-143fb005-13
0.684

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COc1ccc2nc(-[n+]3ccc(OCC(F)(F)F)c(C)c3CS)[nH]c2c1

MAR-TRE-143fb005-10
0.675

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Cc1c(OCC(F)(F)F)cc[n+](-c2nc3ccc(-n4cccc4)cc3[nH]2)c1CS

MAR-TRE-143fb005-21
0.624

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Cc1c[n+](-c2nc3ccccc3[nH]2)c(CS)cc1OCC(F)(F)F

MAR-TRE-143fb005-14
0.568

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COc1cc[n+](-c2nc3ccccc3[nH]2)c(CS)c1OC

MAR-TRE-143fb005-31
0.560

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FC(F)(F)COc1cc[n+](-c2nc3ccccc3[nH]2)c(CS)c1

MAR-TRE-143fb005-16
0.531

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COCCCOc1cc[n+](-c2nc3ccccc3[nH]2)c(CS)c1OC

MAR-TRE-143fb005-28
0.512

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COc1ccc[n+](-c2nc3ccccc3[nH]2)c1CS

MAR-TRE-143fb005-37
0.506

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COCCCOc1cc[n+](-c2nc3ccc(OC)cc3[nH]2)c(CS)c1C

MAR-TRE-143fb005-7
0.483

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COc1ccc2nc(-[n+]3ccc(OCC(F)(F)F)c(OC)c3CS)[nH]c2c1

MAR-TRE-143fb005-11
0.483

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COc1ccc2nc(-[n+]3ccc(OC)c(C)c3CS)[nH]c2c1

MAR-TRE-143fb005-15
0.481

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COc1cc(C)c[n+](-c2nc3ccccc3[nH]2)c1CS

MAR-TRE-143fb005-34
0.451

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COc1cc[n+](-c2nc3ccccc3[nH]2)c(CS)c1

MAR-TRE-143fb005-30
0.444

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COCCCOc1cc[n+](-c2nc3ccc(-n4cccc4)cc3[nH]2)c(CS)c1C

MAR-TRE-143fb005-1
0.439

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COc1cc(CS)[n+](-c2nc3ccccc3[nH]2)cc1C

MAR-TRE-143fb005-29
0.434

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COc1cc[n+](-c2nc3ccc(-n4cccc4)cc3[nH]2)c(CS)c1C

MAR-TRE-143fb005-5
0.429

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COCCCOc1cc[n+](-c2nc3ccccc3[nH]2)c(CS)c1

MAR-TRE-143fb005-19
0.411

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COCCCOc1cc(CS)[n+](-c2nc3ccccc3[nH]2)cc1C

MAR-TRE-143fb005-24
0.402

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COc1ccc2nc(-[n+]3cc(C)c(OCC(F)(F)F)cc3CS)[nH]c2c1

MAR-TRE-143fb005-8
0.383

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COc1ccc2nc(-[n+]3ccc(OC)c(OC)c3CS)[nH]c2c1

MAR-TRE-143fb005-27
0.379

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COc1ccc2nc(-[n+]3ccc(OCC(F)(F)F)cc3CS)[nH]c2c1

MAR-TRE-143fb005-12
0.376

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Cc1c[n+](-c2nc3ccc(-n4cccc4)cc3[nH]2)c(CS)cc1OCC(F)(F)F

MAR-TRE-143fb005-2
0.353

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COc1ccc2nc(-[n+]3cccc(OC)c3CS)[nH]c2c1

MAR-TRE-143fb005-36
0.348

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COc1cc[n+](-c2nc3ccc(-n4cccc4)cc3[nH]2)c(CS)c1OC

MAR-TRE-143fb005-26
0.340

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FC(F)(F)COc1cc[n+](-c2nc3ccc(-n4cccc4)cc3[nH]2)c(CS)c1

MAR-TRE-143fb005-4
0.337

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COc1ccc[n+](-c2nc3ccc(OC(F)F)cc3[nH]2)c1CS

MAR-TRE-143fb005-35
0.323

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COc1cc[n+](-c2nc3ccc(OC)cc3[nH]2)c(CS)c1

MAR-TRE-143fb005-22
0.303

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COc1ccc[n+](-c2nc3ccc(-n4cccc4)cc3[nH]2)c1CS

MAR-TRE-143fb005-39
0.303

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COc1ccc2nc(-[n+]3cc(C)cc(OC)c3CS)[nH]c2c1

MAR-TRE-143fb005-33
0.301

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COc1ccc2nc(-[n+]3cc(C)c(OC)cc3CS)[nH]c2c1

MAR-TRE-143fb005-23
0.287

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COc1cc(C)c[n+](-c2nc3ccc(OC(F)F)cc3[nH]2)c1CS

MAR-TRE-143fb005-32
0.280

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COc1cc(C)c[n+](-c2nc3ccc(-n4cccc4)cc3[nH]2)c1CS

MAR-TRE-143fb005-38
0.272

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COc1cc(CS)[n+](-c2nc3ccc(OC(F)F)cc3[nH]2)cc1C

MAR-TRE-143fb005-18
0.270

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COc1cc[n+](-c2nc3ccc(-n4cccc4)cc3[nH]2)c(CS)c1

MAR-TRE-143fb005-6
0.267

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CS(=O)(=O)Cc1nc2ccccc2[nH]1

AAR-POS-0daf6b7e-39
0.266

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COc1cc(CS)[n+](-c2nc3ccc(-n4cccc4)cc3[nH]2)cc1C

MAR-TRE-143fb005-9
0.260

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CCN(C)CNc1nc2ccccc2[nH]1

MAK-UNK-3ae66343-2
0.259

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CC(O)CNCc1nc2ccccc2[nH]1

MAK-UNK-3ae66343-1
0.259

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COCCCOc1cc[n+](-c2nc3ccc(-n4cccc4)cc3[nH]2)c(CS)c1

MAR-TRE-143fb005-3
0.255

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ClCc1n[nH]cc1NCc1nc2ccccc2[nH]1

MAR-TRE-423310b6-61
0.247

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O=C(O)CCc1nc2ccccc2[nH]1

MAR-TRE-ebcc4ad6-45
0.244

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Cc1cc(-c2nc3ccccc3[nH]2)ccc1O

CAS-DEP-751a2458-2
0.239

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CS(=O)(=O)c1ccc(CNc2nc3ccccc3[nH]2)s1

JAR-KUA-672ec752-12
0.229

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ClCc1ncc(NCc2nc3ccccc3[nH]2)[nH]1

MAR-TRE-87acfbcc-73
0.228

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O=S1(=O)CC(Oc2ccccc2CNc2nc3ccccc3[nH]2)C1

MAK-UNK-1bb0b7ee-12
0.228

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Oc1ccccc1CNc1nc2ccccc2[nH]1

AAR-POS-0daf6b7e-25
0.227

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CC(=O)NCCc1c[nH]c2c(Cc3nc4ccccc4[nH]3)cc(F)cc12

GAB-REV-4a4e2ff3-3
0.227

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FC(F)c1ccccc1CNc1nc2ccccc2[nH]1

SWA-SYN-40d44a84-5
0.226

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c1ccc(Oc2ccccc2CNc2nc3ccccc3[nH]2)nc1

MAK-UNK-1bb0b7ee-9
0.225

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CCc1nc(SCc2nc3ccccc3[nH]2)c(C#N)cc1C

MAR-TRE-1c920f6f-61
0.225

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N#CCCSCc1nc2ccccc2[nH]1

MAR-TRE-14ce9fd6-30
0.225

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Cl[Au+]=c1n(Cc2nc3ccccc3[nH]2)ccn1Cc1nc2ccccc2[nH]1

MAR-TRE-d3c2bf0e-16
0.225

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O=c1[nH]cccc1CNc1nc2ccccc2[nH]1

SWA-SYN-40d44a84-4
0.223

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COc1cccc(C(NC(=O)Cc2cccc(Cl)c2)c2nc3ccccc3[nH]2)c1

ALP-POS-ddb41b15-9
0.221

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Cc1ccncc1NC(=O)Cc1nc2ccccc2[nH]1

GAB-REV-70cc3ca5-9
0.220

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CC1C(Oc2ccccc2CNc2nc3ccccc3[nH]2)CCCN1Cc1ccccc1

MAK-UNK-1bb0b7ee-15
0.215

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O=C(CCl)n1cc(-c2nc3ccccc3[nH]2)c2ccc(O)cc21

SEB-HKI-06b43755-1
0.214

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Oc1nc(Cc2nc3ccccc3[nH]2)c(CCl)o1

MAR-TRE-8a25d817-28
0.213

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O=C(CCc1nc2ccccc2[nH]1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-41
0.210

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C=CC(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1

SAD-SAT-f0a2747f-6
0.208

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Oc1ccccc1CN1CCN(c2nc3ccccc3[nH]2)CC1

SWA-SYN-40d44a84-1
0.206

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O=C(CCc1nc2ccccc2[nH]1)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-66
0.204

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c1ccc(C2(COc3ccccc3CNc3nc4ccccc4[nH]3)CCCC2)nc1

MAK-UNK-1bb0b7ee-5
0.204

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Oc1ccc(CN2CCNCC2)cc1CNc1nc2ccccc2[nH]1

MAK-UNK-1ac43cfa-1
0.200

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CC(=O)N[C@H](C(=O)NCC#CBr)[C@@H](C)Oc1ccccc1CNc1nc2ccccc2[nH]1

MAK-UNK-1bb0b7ee-14
0.197

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N#Cc1cc2c(nc1SCc1nc3ccccc3[nH]1)CCC2

MAR-TRE-14ce9fd6-40
0.196

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c1ccc(CN2CCOC(COc3ccccc3CNc3nc4ccccc4[nH]3)C2)cc1

MAK-UNK-a7992eb3-19
0.195

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N#Cc1ccc(NC(=O)CSc2nc3ccccc3[nH]2)cc1

MAR-TRE-1c920f6f-65
0.194

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c1ccc(OC2CCN(Cc3ccsc3)CC2)c(CNc2nc3ccccc3[nH]2)c1

MAK-UNK-a7992eb3-12
0.192

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O=C(Cc1cc(Cl)cc(OC2CC(=O)N2)c1)Nc1nc2ccccc2[nH]1

ALP-POS-a30bcdb4-1
0.191

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COc1ccc(C(C(=O)NCc2ccccc2)N(C(=O)Cn2nnc3ccccc32)c2cccc(C(F)(F)F)c2)cc1

MAR-LAB-ff9967db-12
0.185

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O=C(C(Nc1nc2ccccc2[nH]1)c1ccccc1O)N1CCN(Cc2cccs2)CC1

MAK-UNK-b1d4dcd7-1
0.185

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c1ccc2sc(-c3cc(CCc4cn[nH]c4)ccn3)nc2c1

WAR-XCH-bdd24732-34
0.184

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CCCCc1nc(-c2nccn2CC(F)(F)F)c[nH]1

MAT-POS-ea426761-49
0.184

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O=C(NC(Cc1ccc(O)cc1)c1nc2ccccc2[nH]1)c1cncnc1

MAR-TRE-9d18ae8c-20
0.183

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O=C(Nc1ccccc1Oc1ccccc1CNc1nc2ccccc2[nH]1)C1CCN(C(=O)CCl)CC1

MAK-UNK-a7992eb3-4
0.181

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O=C1CC(Oc2cc(Cl)cc(C(CCc3ccccc3)C(=O)Nc3nc4ccccc4[nH]3)c2)N1

ALP-POS-a30bcdb4-2
0.180

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O=C(Nc1nc2ccccc2[nH]1)C(CCC1CCCCC1)c1cccc(Cl)c1

ALP-POS-3fc1724e-8
0.178

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O=C(Nc1ccccc1Sc1nc2ccccc2[nH]1)c1cncnc1

MAR-TRE-9d18ae8c-12
0.176

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CC(=O)NC(Cc1ccc(Oc2ccccc2CNc2nc3ccccc3[nH]2)cc1)C(=O)NCC#CBr

MAK-UNK-a7992eb3-25
0.174

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CN(C(=O)Cn1nnc2ccccc21)c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1

AAR-POS-8a4e0f60-7
0.172

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O=CN(Cn1nnc2ccccc21)c1c[nH]nc1CCl

MAR-TRE-423310b6-6
0.171

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CCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O

MAR-TRE-ebcc4ad6-12
0.171

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O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccc2c(c1)C(=O)NC2=O

COM-UCB-8c7d23dc-2
0.170

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O=C1CCCCC(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)N1

COM-UCB-1ef4e90e-3
0.170

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CC(C)CCNC(=O)C(c1ccc(O)cc1)N(C(=O)Cn1nnc2ccccc21)c1cccc(C(F)(F)F)c1

MAR-LAB-ff9967db-31
0.169

View
CC1(C)CNC(=O)c2nc(CCNc3cccnc3)[nH]c2C1

MAT-POS-ea426761-67
0.168

View
COc1cc(CNC(=O)Cc2ncc[nH]2)c2ccccc2n1

BAR-COM-4e090d3a-22
0.167

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COc1cc(C(C(=O)NC2CCCCC2)N(C(=O)Cn2nnc3ccccc32)c2ccc(C(=O)O)cc2)cc(OC)c1OC

MAR-LAB-ff9967db-38
0.165

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CCOCC(=O)NCc1ccc(CNC(=O)Cn2nnc3ccccc32)cc1

AAR-POS-8a4e0f60-4
0.165

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O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1

ERI-UCB-a0b0dbcb-13
0.164

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Cc1nn(-c2nc3ccccc3s2)c(O)c1CCC#N

MAR-TRE-14ce9fd6-66
0.163

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Cc1nnc2c(=S)[nH]c3ccccc3n12

MAT-POS-ea426761-103
0.163

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CS(=O)(=O)c1ccc(C(F)(F)F)c(C#N)n1

ABI-SAT-ddc50085-4
0.163

View
O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1

MAT-POS-ffe83904-1
0.162

View
CC(C)(C)NC(=O)C(c1ccc(O)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1

MAR-LAB-ff9967db-24
0.161

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N#Cc1ccc2c(n1)C(C(F)(F)F)N2

ABI-SAT-aa268ad7-6
0.161

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O=C(On1nnc2ccccc21)c1ccc2[nH]ccc2c1

MAD-UNK-2d4faae7-1
0.160

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Discussion: