Molecule Details

KIM-UNI-60f168f5-1 View Submission
CC(=O)Nc1cncc2c1CCNC2
Molecular Properties
SMILES:
CC(=O)Nc1cncc2c1CCNC2
MW: 191.234
Fraction sp3: 0.4
HBA: 3
HBD: 2
Rotatable Bonds: 1
TPSA: 54.02
cLogP: 0.6857
Covalent Warhead: ✗
Covalent Fragment: ✗

CCC(=N)N

AAR-POS-d2a4d1df-17

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CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8

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O=C(Nc1cncc2c1CCNC2)C1CCOc2ccc(Cl)cc21

NAU-LAT-b7d8c353-2
0.457

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CC(=O)Nc1cncc2c1CCN(C(=O)NC1CCCCC1)C2

DOU-UNK-b5326f8f-3
0.368

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CC1(c2cccc(CC(=O)Nc3cncc4c3CCCC4)c2)CC1

DAR-DIA-0cde14eb-31
0.313

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NC(=O)CCN1CCC(=O)N(c2cncc3c2CCNC3)C1=O

KIM-UNI-60f168f5-11
0.313

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CC(C(=O)Nc1cncc2c1CCCC2)c1cccc(C2(C)CC2)c1

DAR-DIA-0cde14eb-40
0.302

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CC(C(=O)Nc1cncc2c1CCCC2)c1cccc(C2(Cl)CC2)c1

DAR-DIA-0cde14eb-41
0.299

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CC1(c2cccc(NC(=O)Nc3cncc4c3CCCC4)c2)CC1

DAR-DIA-0cde14eb-35
0.298

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O=C(Nc1cncc2c1CNCC2)[C@H]1CCNc2cc(Cl)c(Cl)cc21

DAR-DIA-06c53477-3
0.295

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O=C(Nc1cncc2c1CNCC2)C1CCNc2cc(Cl)c(Cl)cc21

DAR-DIA-06c53477-1
0.295

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O=C(Nc1cncc2c1CNCC2)[C@@H]1CCNc2cc(Cl)c(Cl)cc21

DAR-DIA-06c53477-2
0.295

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O=C(Cc1cccc(Cl)c1)Nc1cncc2c1CCC2

MAT-POS-199e2e7c-1
0.291

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O=C(NS(=O)(=O)c1cccc2c1CCNC2)c1cncnc1

MAR-TRE-4f781e27-63
0.289

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O=C(Nc1cncc2c1CNCC2)[C@@H]1CCNc2ccc(Cl)cc21

DAR-DIA-06c53477-6
0.289

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O=C(Nc1cncc2c1CNCC2)C1CCNc2ccc(Cl)cc21

DAR-DIA-06c53477-4
0.289

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O=C(Nc1cncc2c1CNCC2)[C@H]1CCNc2ccc(Cl)cc21

DAR-DIA-06c53477-5
0.289

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O=C(Nc1cncc2c1CNCC2)C1CCOc2ccc(Cl)cc21

BEN-DND-c852c98b-10
0.286

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O=C(Nc1cncc2c1CNCC2)[C@@H]1CCOc2ccc(Cl)cc21

BEN-DND-a7517465-8
0.286

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CC(C(=O)Nc1cncc2c1CCCC2)c1cccc(C2(I)CC2)c1

DAR-DIA-0cde14eb-44
0.284

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O=C1NCC(C(=O)Nc2cncc3c2CCC3)c2cccc(Cl)c21

EDJ-MED-c7fc9efa-1
0.278

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CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8
0.276

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CC(=O)Nc1cnccc1C

AAR-POS-d2a4d1df-3
0.276

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O=C(Nc1cncc2c1CCC2)C1Cc2c(Cl)cc(Cl)cc21

JUL-TUD-06b2044f-49
0.274

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O=C(Nc1cncc2c1CCCC2)C1CCNc2ccccc21

ALF-EVA-a24cc7ce-3
0.273

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O=C(Cc1cccc(Cl)c1)Nc1cncc2c1CCCC2

EDJ-MED-a364e151-1
0.272

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CC(C(=O)Nc1cncc2c1CCCC2)c1cccc(C2(F)CC2)c1

DAR-DIA-0cde14eb-42
0.270

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COC1(C(=O)Nc2cncc3c2CCC3)CCOc2ccc(Cl)cc21

ALP-POS-e6e0c683-2
0.269

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O=C(Nc1cccc(C2(Cl)CC2)c1)Nc1cncc2c1CCCC2

DAR-DIA-0cde14eb-36
0.267

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O=C(Nc1cccc(C2(I)CC2)c1)Nc1cncc2c1CCCC2

DAR-DIA-0cde14eb-38
0.267

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O=C(Nc1cncc2c1CCCC2)C1CCNc2cc(Cl)c(Cl)cc21

ALP-UNI-8d415491-2
0.267

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COC1(C(=O)Nc2cncc3c2CCCC3)CCOc2ccc(Cl)cc21

ALP-POS-e6e0c683-1
0.266

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O=C(Cc1cccc(C2(Cl)CC2)c1)Nc1cncc2c1CCCC2

DAR-DIA-0cde14eb-32
0.264

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O=C(Cc1cccc(C2(I)CC2)c1)Nc1cncc2c1CCCC2

DAR-DIA-0cde14eb-34
0.264

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CO[C@@]1(C(=O)Nc2cncc3c2CCN3)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-29
0.263

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Cc1ccncc1NC(=O)Cc1cccc2c1CNCC2

ADA-UCB-6c2cb422-4
0.262

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CC(C(=O)Nc1cncc2c1CCCC2)c1cccc(C2(C#N)CC2)c1

DAR-DIA-0cde14eb-43
0.261

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Cc1ccncc1CC(=O)Nc1cccc2c1CNCC2

ADA-UCB-6c2cb422-3
0.259

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CN1CC(C(=O)Nc2cncc3c2CCC3)c2cccc(Cl)c2C1=O

EDJ-MED-c7fc9efa-2
0.258

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CO[C@@]1(C(=O)Nc2cncc3c2CCS(=O)(=O)C3)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-26
0.258

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CC1(O)CCc2cncc(NC(=O)[C@@H]3CCNc4ccc(Cl)cc43)c2C1

BEN-DND-d1eb1f41-2
0.258

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O=C(Nc1cncc2c1CCCC2)C1CNS(=O)(=O)c2ccc(Cl)cc21

ALP-POS-4483ae88-4
0.255

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O=C(Nc1cncc2c1CCCC2)[C@@H]1CNS(=O)(=O)c2ccc(Cl)cc21

MIK-UNK-78dbf1b8-1
0.255

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O=C(Nc1cncc2c1CCCC2)[C@H]1CNS(=O)(=O)c2ccc(Cl)cc21

MIK-UNK-58cd43d0-1
0.255

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O=C1NCc2c(NC(=O)N3CCc4c(Cl)ccc(Cl)c43)cncc21

JUL-TUD-06b2044f-113
0.253

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O=C(Cc1cccc(C2(F)CC2)c1)Nc1cncc2c1CCCC2

DAR-DIA-0cde14eb-33
0.253

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O=C(Nc1cccc(C2(F)CC2)c1)Nc1cncc2c1CCCC2

DAR-DIA-0cde14eb-37
0.253

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CS(=O)(=O)NCc1ccc(Cl)cc1CC(=O)Nc1cncc2c1CCCC2

ALP-POS-df536be7-2
0.253

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CS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3c2CCCC3)C1

ALP-POS-e6e0c683-3
0.253

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CC1(C(=O)Nc2cncc3c2CCCC3)CNS(=O)(=O)c2ccc(Cl)cc21

ALP-POS-5fe48310-1
0.253

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C[C@]1(C(=O)Nc2cncc3c2CCCC3)CNS(=O)(=O)c2ccc(Cl)cc21

MIK-ENA-5d9157e9-5
0.253

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C[C@@]1(C(=O)Nc2cncc3c2CCCC3)CNS(=O)(=O)c2ccc(Cl)cc21

MIK-ENA-5d9157e9-6
0.253

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CO[C@@]1(C(=O)Nc2cncc3c2CN(C)CC3)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-30
0.250

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CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3c2CCOC3)C1

BEN-DND-f06bfa8e-8
0.247

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O=C(CN1CCN(Cc2ccc(Cl)c(Cl)c2)C1=O)Nc1cncc2c1CCN2

JUL-TUD-06b2044f-67
0.247

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N#CC1(c2cccc(NC(=O)Nc3cncc4c3CCCC4)c2)CC1

DAR-DIA-0cde14eb-39
0.247

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O=C(Nc1cncc2c1CCCC2)C1(OC(F)(F)F)CCOc2ccc(Cl)cc21

ALP-POS-93b3621f-2
0.245

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CN1CCc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2C1

BEN-DND-c852c98b-9
0.245

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CN1CCc2cncc(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)c2C1

BEN-DND-a7517465-9
0.245

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CN1CCc2c(NC(=O)C3CCc4ccc(Cl)c(Cl)c43)cncc21

JUL-TUD-06b2044f-12
0.244

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O=C(Cc1cccc(Cl)c1)Nc1cncc2c1CCCN2

MAT-POS-14ad9fe9-1
0.244

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CO[C@@]1(C(=O)Nc2cnc(C)c3c2CCNC3)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-4
0.242

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CO[C@@]1(C(=O)Nc2cncc3c2CS(=O)(=O)CC3)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-12
0.242

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CO[C@@]1(C(=O)Nc2cncc3c2COC3)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-22
0.242

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O=C(Nc1cncc2c1CC(O)CC2)[C@@H]1CCNc2ccc(Cl)cc21

BEN-DND-d1eb1f41-1
0.242

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O=C(Nc1cncc2c1COCC2)[C@@H]1CCNc2ccc(Cl)cc21

BEN-DND-d1eb1f41-5
0.242

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N#CC1(c2cccc(CC(=O)Nc3cncc4c3CCCC4)c2)CC1

DAR-DIA-0cde14eb-45
0.242

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CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3c2CCC(F)(F)C3)C1

BEN-DND-f06bfa8e-7
0.240

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COC1(C(=O)Nc2cncc3c2CCCN3)CCOc2ccc(Cl)cc21

ALP-POS-5de921e7-2
0.240

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O=C1NCC(C(=O)Nc2cncc3c2COC3)c2cccc(Cl)c21

EDJ-MED-c7fc9efa-3
0.239

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O=C(Nc1cncc2c1COCC2)[C@@H]1CCOc2ccc(Cl)cc21

BEN-DND-a7517465-10
0.239

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O=C(Nc1cncc2c1COCC2)C1CCOc2ccc(Cl)cc21

BEN-DND-c852c98b-8
0.239

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O=C(CC1CCCCC1)Nc1cncc2[nH]ccc12

SID-ELM-2583a2cd-1
0.237

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CC(=O)Nc1cncc(N)c1

DAN-PUR-19f24f0c-1
0.237

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CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3c2COCC3)C1

BEN-DND-f06bfa8e-9
0.237

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O=C(Nc1cncc2c1OCC2)C1Cc2cc(Cl)c(Cl)cc21

JUL-TUD-06b2044f-50
0.235

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CO[C@@]1(C(=O)Nc2cncc3c2C[C@@H](N)C3)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-35
0.235

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O=C(CC1CCCCC1)Nc1cncc2[nH]cnc12

SID-ELM-2583a2cd-18
0.235

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CC(C(=O)Nc1cnccc1C)=C1CC1

ERI-UCB-5b47150d-4
0.232

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O=C(NS(=O)(=O)c1cnc2n1CCNC2)c1cncnc1

MAR-TRE-e82e6c98-98
0.232

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Cc1c(Cl)cncc1NC(=O)N1CC[C@@H](C(=O)O)C1

MAR-TRE-67513f76-65
0.231

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O=C(Nc1cncc2cnccc12)[C@@H]1CNCc2cc(Cl)c(Cl)cc21

BEN-DND-34fc7f90-7
0.231

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CNC(=O)CN1CC(C(=O)Nc2cncc3c2CCCC3)c2cc(Cl)ccc2C1=O

ALP-POS-4483ae88-3
0.231

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CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3c2CC(F)(F)CC3)C1

BEN-DND-f06bfa8e-10
0.230

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O=C(Cc1cccc(Cl)c1)Nc1cncc2c1NCCC2

JIN-POS-6dc588a4-20
0.230

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O=C(NS(=O)(=O)CC1CCNCC1)c1cncnc1

MAR-TRE-4f781e27-41
0.230

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CC(=O)NC(CC(=O)O)C(=O)NC(=O)c1cncnc1

MAR-TRE-c317dd82-21
0.229

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O=C(Nc1ccc(CN2C(=O)CNC2=O)cc1)c1cncnc1

MAR-TRE-66ac689e-51
0.228

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O=C(Nc1ccc(CN2C(=O)CCCC2=O)cc1)c1cncnc1

MAR-TRE-9d18ae8c-58
0.228

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CC(=O)Nc1cnccc1NC1CCC(C2CCCCC2)CC1

MAK-UNK-f2409524-22
0.228

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CC(=O)Nc1cnccc1CCC1NCc2cn(C3CCCCC3)nc21

MAK-UNK-f2409524-25
0.227

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CC1(C)OCc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c21

MIC-UNK-b904ca85-4
0.227

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CC(=O)Nc1cnccc1C(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-7264f48c-1
0.226

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O=C(NC1(C(=O)O)CCS(=O)(=O)C1)c1cncnc1

MAR-TRE-c317dd82-68
0.225

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O=C(NC1(C(=O)O)Cc2ccccc2C1)c1cncnc1

MAR-TRE-9d18ae8c-39
0.225

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CC1(C)OCCc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c21

MIC-UNK-b904ca85-3
0.224

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O=C(Cc1cccc(Cl)c1)Nc1cncc2c1CC(=O)N2

RUB-POS-1325a9ea-1
0.224

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O=C(Cc1cccc(Cl)c1)Nc1cncc2c1CC(=O)N2

MAT-POS-f7918075-7
0.224

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Cc1cc2c(NC(=O)[C@@H]3CNCc4cc(Cl)c(Cl)cc43)cncc2cn1

BEN-DND-34fc7f90-5
0.223

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O=C(CC1CCCCC1)Nc1cncc2[nH]ncc12

SID-ELM-2583a2cd-12
0.222

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C=CC(=O)Nc1cnccc1C#N

MAK-UNK-6ca90168-28
0.221

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Cc1ccncc1NC(=O)C1(n2cccn2)CCNCC1

MAR-TRE-67513f76-79
0.220

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Discussion:

Contributor: Kim Tai Tran, University of Copenhagen - Sun, 22 Mar 2020 15:19:38 +0000