Molecule Details

GIA-UNK-b9c616ea-5 View Submission
CN(C(=O)c1cncc(Cl)c1)c1cccc2[nH]ccc12
Molecular Properties
SMILES:
CN(C(=O)c1cncc(Cl)c1)c1cccc2[nH]ccc12
MW: 285.07
Fraction sp3: 0.07
HBA: 2
HBD: 1
Rotatable Bonds: 2
TPSA: 48.99
cLogP: 3.49
Covalent Warhead: ✗
Covalent Fragment: ✗

O=C(Oc1cncc(Cl)c1)c1cccc2[nH]ccc12

ALP-POS-c59291d4-5

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O=C(Nc1cccc2[nH]ccc12)c1cncc(Cl)c1

GIA-UNK-b9c616ea-4
0.487

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CN(C(=O)c1cccc2[nH]ccc12)c1cncc(Cl)c1

NAU-LAT-356bd3c2-3
0.462

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O=C(Nc1cncc(Cl)c1)c1cccc2[nH]ccc12

NAU-LAT-356bd3c2-2
0.383

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O=C(c1cccc2[nH]ccc12)C(F)(F)c1cncc(Cl)c1

JOH-UNI-0304dea8-1
0.381

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O=C(Oc1cncc(Cl)c1)c1cccc2[nH]ccc12

ALP-POS-c59291d4-5
0.373

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O=C(Oc1cncc(Cl)c1)c1cccc2[nH]ccc12

NAU-LAT-356bd3c2-1
0.373

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O=C(c1cccc2[nH]ccc12)C(c1cncc(Cl)c1)C(F)(F)F

JOH-UNI-7a6e29a5-5
0.372

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O=P(O)(Cc1cncc(Cl)c1)c1cccc2[nH]ccc12

JOH-UNI-0304dea8-3
0.369

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O=C(c1cccc2[nH]ccc12)C(F)c1cncc(Cl)c1

JOH-UNI-0304dea8-2
0.369

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OC(Cc1cncc(Cl)c1)c1cccc2[nH]ccc12

JOH-UNI-7a6e29a5-1
0.361

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O[Si](O)(Cc1cncc(Cl)c1)c1cccc2[nH]ccc12

JOH-UNI-0304dea8-4
0.361

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[O-][S+](Nc1cncc(Cl)c1)c1cccc2[nH]ccc12

JOH-UNI-7a6e29a5-4
0.357

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O=C(CCl)N1CCN(c2c(F)cc(N(C(=O)c3cccnc3)c3cccc4[nH]ccc34)cc2F)CC1

NIM-UNI-310206f0-65
0.352

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OB(Cc1cncc(Cl)c1)c1cccc2[nH]ccc12

JOH-UNI-7a6e29a5-3
0.349

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N=C(N)c1cncc(OC(=O)c2cccc3[nH]ccc23)c1

JON-UIO-56032f80-6
0.348

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Clc1cncc(CCc2cccc3[nH]ccc23)c1

GIA-UNK-b9c616ea-7
0.341

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Clc1cncc(OCc2cccc3[nH]ccc23)c1

GIA-UNK-b9c616ea-2
0.337

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Clc1cncc(OCc2cccc3[nH]ccc23)c1

RYA-MOD-343ecd80-1
0.337

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Clc1cncc(COc2cccc3[nH]ccc23)c1

GIA-UNK-b9c616ea-3
0.337

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O=C(CCl)N1CCN(c2c(F)cc(N(c3cncnc3)c3cccc4[nH]ccc34)cc2F)CC1

NIM-UNI-310206f0-39
0.330

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[O-][S+](Cc1cncc(Cl)c1)c1cccc2[nH]ccc12

JOH-UNI-7a6e29a5-2
0.326

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CC(C)S(=O)(=O)N(c1cc(F)c(N2CCN(C(=O)CCl)CC2)c(F)c1)c1cccc2[nH]ccc12

NIM-UNI-310206f0-55
0.317

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Cc1cc(C(=O)N(c2cc(F)c(N3CCN(C(=O)CCl)CC3)c(F)c2)c2cccc3[nH]ccc23)no1

NIM-UNI-310206f0-64
0.315

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CC(C)C(=O)N(c1cc(F)c(N2CCN(C(=O)CCl)CC2)c(F)c1)c1cccc2[nH]ccc12

NIM-UNI-310206f0-57
0.311

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O=C(Oc1cncc(C(F)(F)F)c1)c1cccc2[nH]ccc12

GIA-UNK-b9c616ea-1
0.308

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Cc1ccc(N(c2cc(F)c(N3CCN(C(=O)CCl)CC3)c(F)c2)c2cccc3[nH]ccc23)nc1

NIM-UNI-310206f0-61
0.306

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O=C(Oc1cc(Cl)cnc1C(F)F)c1cccc2[nH]ccc12

JOH-UNI-f0df842c-1
0.304

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O=C(Oc1cc(Cl)cc2[nH]ncc12)c1cccc2[nH]ccc12

RYA-MOD-343ecd80-3
0.301

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O=C(Oc1cncc(C(C(=O)O)C(=O)O)c1)c1cccc2[nH]ccc12

LUK-UNK-17c446f9-1
0.301

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O=C(CCl)N1CCN(c2c(F)cc(N(c3cccc4[nH]ccc34)S(=O)(=O)c3cccnc3)cc2F)CC1

NIM-UNI-310206f0-62
0.301

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O=C(Cc1cccc(Cl)c1)Nc1cncc2[nH]ccc12

JIN-POS-6dc588a4-12
0.300

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COCC(=O)N(c1cc(F)c(N2CCN(C(=O)CCl)CC2)c(F)c1)c1cccc2[nH]ccc12

NIM-UNI-310206f0-60
0.299

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Cc1cc(S(=O)(=O)N(c2cc(F)c(N3CCN(C(=O)CCl)CC3)c(F)c2)c2cccc3[nH]ccc23)no1

NIM-UNI-310206f0-52
0.298

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O=C(CCl)N1CCN(c2c(F)cc(N(c3cccc4[nH]ccc34)S(=O)(=O)C(F)(F)F)cc2F)CC1

NIM-UNI-310206f0-47
0.295

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O=C(Nc1ncnn1C1CC1)c1cccc2[nH]ccc12

NAU-LAT-356bd3c2-8
0.293

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O=C(Oc1cncc(F)c1)c1cccc2[nH]ccc12

JON-UIO-56032f80-3
0.292

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O=C(Oc1cc(F)cc(Cl)c1)c1cccc2[nH]ccc12

GIA-UNK-b9c616ea-6
0.292

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O=C(CCl)N1CCN(c2c(F)cc(N(C(=O)Nc3ccncc3)c3cccc4[nH]ccc34)cc2F)CC1

NIM-UNI-310206f0-50
0.292

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COc1ccc(N(c2cc(F)c(N3CCN(C(=O)CCl)CC3)c(F)c2)c2cccc3[nH]ccc23)cc1

NIM-UNI-310206f0-33
0.291

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O=C(Oc1cnnc(Cl)c1)c1cccc2[nH]ccc12

RYA-MOD-343ecd80-2
0.289

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O=C(CCl)N1CCN(c2c(F)cc(N(C(=O)Cc3ccccc3F)c3cccc4[nH]ccc34)cc2F)CC1

NIM-UNI-310206f0-53
0.288

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COCCS(=O)(=O)N(c1cc(F)c(N2CCN(C(=O)CCl)CC2)c(F)c1)c1cccc2[nH]ccc12

NIM-UNI-310206f0-58
0.288

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Cc1noc(C)c1NC(=O)N(c1cc(F)c(N2CCN(C(=O)CCl)CC2)c(F)c1)c1cccc2[nH]ccc12

NIM-UNI-310206f0-59
0.284

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O=C(Oc1cncc(Cl)c1)c1cc(Cl)cc2[nH]ccc12

RYA-UNI-da6d17ea-1
0.284

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O=C(Oc1cnc(Cl)s1)c1cccc2[nH]ccc12

JOH-UNI-6fc75a7c-2
0.284

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O=C(Oc1cncc2ccccc12)c1cccc2[nH]ccc12

NAU-LAT-356bd3c2-7
0.283

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O=C(CCl)N1CCN(c2c(F)cc(N(C(=O)NCc3cccc(F)c3)c3cccc4[nH]ccc34)cc2F)CC1

NIM-UNI-310206f0-66
0.278

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O=C(CCl)N1CCN(c2c(F)cc(N(C(=O)NC3CCCC3)c3cccc4[nH]ccc34)cc2F)CC1

NIM-UNI-310206f0-56
0.274

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Clc1cncc2nc(-c3cccc4[nH]ccc34)oc12

JOH-UNI-f0df842c-4
0.270

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O=C(Oc1scnc1Cl)c1cccc2[nH]ccc12

JOH-UNI-6fc75a7c-5
0.270

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Cc1ccncc1NC(=O)CC(C)(C)NC(=O)c1cccc2[nH]ccc12

GAB-REV-70cc3ca5-6
0.265

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O=C(Oc1cncc(Cl)c1)c1cccc2[nH]cnc12

NAU-LAT-356bd3c2-11
0.264

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O=C(Oc1cncc(Cl)c1)c1cccc2[nH]cnc12

JOH-UNI-f0df842c-2
0.264

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Cc1ncsc1OC(=O)c1cccc2[nH]ccc12

JOH-UNI-6fc75a7c-3
0.258

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Cc1nc(C)c(OC(=O)c2cccc3[nH]ccc23)s1

JOH-UNI-6fc75a7c-4
0.258

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N#Cc1cccc(NC(=O)N(c2cc(F)c(N3CCN(C(=O)CCl)CC3)c(F)c2)c2cccc3[nH]ccc23)c1

NIM-UNI-310206f0-30
0.258

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CCCC(=O)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-9d18ae8c-53
0.253

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O=C(Oc1nncn1C1CC1)c1cccc2[nH]ccc12

MIC-UNK-221d8b72-1
0.253

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O=C(Oc1cncc(Cl)c1)c1cccc2c1CCN2

NAU-LAT-356bd3c2-6
0.250

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CO[C@@]1(C(=O)Nc2cncc3[nH]ccc23)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-31
0.250

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O=C(Oc1cncc(Cl)c1)c1cccc2c1CCN2

JOH-UNI-f0df842c-3
0.250

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O=C(Oc1cncc(Cl)c1)c1cc(C(=O)C2COc3ccc(Cl)cc3C2)cc2[nH]ccc12

AMY-UNI-96aa4547-1
0.250

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O=C(Oc1cncc(Cl)c1)c1cccc(O)c1

GIA-UNK-3883fa4f-1
0.250

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Clc1cc(OCc2cccc3[nH]ccc23)c2cn[nH]c2c1

RYA-MOD-343ecd80-4
0.250

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NC(O)(O)c1[nH]cc2c(C(=O)Oc3cncc(Cl)c3)cccc12

JON-UIO-314afe9d-8
0.247

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O=C(Oc1nccs1)c1cccc2[nH]ccc12

JOH-UNI-6fc75a7c-1
0.247

View
O=C(Oc1cncc(Cl)c1)c1cc(NC2COc3ccc(Cl)cc3C2)cc2[nH]ccc12

AMY-UNI-82e4a3e2-1
0.246

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O=C(CCl)N1CCN(c2c(F)cc(Nc3cccc4[nH]ccc34)cc2F)CC1

NIM-UNI-310206f0-10
0.245

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NC(=O)c1ccc2[nH]ccc2c1C(=O)Oc1cncc(F)c1

JON-UIO-56032f80-7
0.245

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O=C(Oc1cncc(Cl)c1)c1cccc2[nH]c(=O)ccc12

GIA-UNK-3883fa4f-3
0.245

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O=C(Cc1cccc(Cl)c1)Nc1cncc2c1CCC2

MAT-POS-199e2e7c-1
0.245

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CN(P)c1c(P)cccc1C(=O)Oc1cncc(Cl)c1

JON-UIO-e1edb2d8-7
0.244

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CN(C(=O)Cc1cccc(Cl)c1)c1cncc2cccc(Cl)c12

MIC-UNK-67d4a29a-1
0.242

View
O=C(Oc1cncc(Cl)c1)c1cccc2[nH]ncc12

NAU-LAT-356bd3c2-10
0.242

View
O=C(COc1cncc(Cl)c1)c1cc(C(=O)C2COc3ccc(Cl)cc3C2)cc2[nH]ccc12

AMY-UNI-cb2a69e8-1
0.242

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O=C(Oc1cncc(Cl)c1)c1cccc(O)c1F

JON-UIO-e1edb2d8-1
0.241

View
O=C(Oc1cncc(Cl)c1)c1cccc2c(N=P)[nH]cc12

JON-UIO-314afe9d-9
0.240

View
O=C(Oc1cncc(Cl)c1)c1cccc2[nH]c(Cl)cc12

NAU-LAT-356bd3c2-9
0.239

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CC(=O)c1cc(Cl)cc(NC(=O)Cc2cnccc2C)c1

NAU-LAT-3f5f3993-6
0.239

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O=C(Cc1cncc(Cl)c1)Nc1cccnc1

DAR-DIA-23aa0b97-16
0.238

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O=C(COc1cncc(Cl)c1)c1cc(NC2COc3ccc(Cl)cc3C2)cc2[nH]ccc12

AMY-UNI-8c1f2a42-1
0.238

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O=C1N=Cc2c(Cl)cc(Oc3cccc4[nH]ccc34)cc21

RYA-MOD-343ecd80-8
0.237

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Clc1cc(Oc2cccc3[nH]ccc23)cc2occc12

RYA-MOD-343ecd80-7
0.237

View
CPc1c(Cl)cccc1C(=O)Oc1cncc(Cl)c1

JON-UIO-e1edb2d8-9
0.236

View
O=C(Nc1ccccc1)Nc1cncc2[nH]ccc12

SID-ELM-2583a2cd-8
0.236

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CN(C(=O)Cc1cccc(Cl)c1)c1cncc2cccc(F)c12

MIC-UNK-67d4a29a-2
0.235

View
Nc1[nH]cc2c(C(=O)Oc3cncc(Cl)c3)cccc12

JON-UIO-314afe9d-3
0.234

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Cc1ccncc1N(C)C(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-1
0.233

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Cc1ccncc1N(C)C(=O)Cc1cccc(Cl)c1

JAN-GHE-83b26c96-15
0.233

View
CN(C(=O)N1CCCc2c(N)cncc21)c1cccc(Cl)c1

DAR-DIA-5a24bef0-17
0.232

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O=C(Nc1cccnc1)Nc1cncc(Cl)c1

DAR-DIA-23aa0b97-15
0.232

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O=C(Oc1cncc(Cl)c1)c1cccc2c(C(=O)O)[nH]cc12

JON-UIO-314afe9d-6
0.232

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O=C1Nc2cccc(C(=O)Oc3cncc(Cl)c3)c2C1=O

NAU-LAT-356bd3c2-13
0.232

View
O=C(Cc1cccc(Cl)c1)Nc1n[nH]c2ccncc12

EDJ-MED-c8e7a002-16
0.232

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CN(C)CC(=O)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-799db12b-24
0.232

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Nc1cccc(C(=O)Oc2cncc(Cl)c2)c1Cl

JON-UIO-25071d63-6
0.230

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Cc1c(O)cccc1C(=O)Oc1cncc(Cl)c1

GIA-UNK-3883fa4f-2
0.230

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COc1cccc(C(CNC(=O)c2cncnc2)c2c[nH]c3ccccc23)c1OC

MAR-TRE-92684b97-10
0.229

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CN(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

MAT-POS-bb423b95-7
0.229

View
O=C1Cc2c(cccc2C(=O)Oc2cncc(Cl)c2)N1

NAU-LAT-356bd3c2-12
0.229

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Discussion:

Contributor: Gianfranco Lopopolo - Wed, 19 Aug 2020 21:23:57 +0000