Molecule Details

MIC-UNK-221d8b72-1 View Submission
O=C(Oc1nncn1C1CC1)c1cccc2[nH]ccc12
Molecular Properties
SMILES:
O=C(Oc1nncn1C1CC1)c1cccc2[nH]ccc12
MW: 268.1
Fraction sp3: 0.21
HBA: 5
HBD: 1
Rotatable Bonds: 3
TPSA: 72.8
cLogP: 2.31
Covalent Warhead: ✗
Covalent Fragment: ✗

Ester

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

RYA-MOD-343ecd80-2
0.487

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Cc1ncsc1OC(=O)c1cccc2[nH]ccc12

JOH-UNI-6fc75a7c-3
0.474

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O=C(Oc1scnc1Cl)c1cccc2[nH]ccc12

JOH-UNI-6fc75a7c-5
0.468

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

JON-UIO-56032f80-6
0.464

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

ALP-POS-c59291d4-5
0.463

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

NAU-LAT-356bd3c2-1
0.463

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O=C(Oc1nccs1)c1cccc2[nH]ccc12

JOH-UNI-6fc75a7c-1
0.462

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

JON-UIO-56032f80-3
0.457

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

GIA-UNK-b9c616ea-6
0.457

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

JOH-UNI-6fc75a7c-4
0.456

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

GIA-UNK-b9c616ea-1
0.452

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

JOH-UNI-6fc75a7c-2
0.450

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

LUK-UNK-17c446f9-1
0.425

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O=C(Oc1cncc2ccccc12)c1cccc2[nH]ccc12

NAU-LAT-356bd3c2-7
0.424

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

JOH-UNI-f0df842c-1
0.414

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

RYA-MOD-343ecd80-3
0.409

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O=C(Nc1ncnn1C1CC1)c1cccc2[nH]ccc12

NAU-LAT-356bd3c2-8
0.386

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

NAU-LAT-356bd3c2-2
0.337

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

JOH-UNI-0304dea8-2
0.326

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

GIA-UNK-3883fa4f-3
0.319

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

JOH-UNI-7a6e29a5-5
0.315

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

NAU-LAT-356bd3c2-3
0.315

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

JOH-UNI-0304dea8-1
0.308

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O=C(Nc1nncn1C1CC1)c1cccc2ccccc12

ANT-OPE-bf404da3-1
0.283

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

GAB-REV-70cc3ca5-6
0.282

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

NIM-UNI-310206f0-65
0.263

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

RYA-UNI-da6d17ea-1
0.261

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

JON-UIO-314afe9d-9
0.258

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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
0.257

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

NIM-UNI-310206f0-56
0.256

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

GIA-UNK-b9c616ea-5
0.253

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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
0.252

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

NIM-UNI-310206f0-10
0.250

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

NIM-UNI-310206f0-53
0.248

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O=C(On1nnc2ccccc21)c1ccc2[nH]ccc2c1

MAD-UNK-2d4faae7-1
0.247

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

NAU-LAT-356bd3c2-10
0.247

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

JON-UIO-314afe9d-1
0.245

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

NAU-LAT-356bd3c2-9
0.245

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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
0.243

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NC(=O)[C@H]1C[C@H](O)C[C@H]1c1csc(-c2cccc3[nH]ccc23)c1

MED-UNK-28939ac5-12
0.240

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

JON-UIO-314afe9d-8
0.240

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

BRU-CON-67e07230-1
0.240

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

JON-UIO-314afe9d-3
0.240

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

JON-UIO-56032f80-7
0.237

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

JON-UIO-314afe9d-6
0.237

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

GIA-UNK-b9c616ea-4
0.234

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Clc1cncc2nc(-c3cccc4[nH]ccc34)oc12

JOH-UNI-f0df842c-4
0.234

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

JOH-UNI-0304dea8-4
0.234

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

JOH-UNI-7a6e29a5-1
0.234

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

AMY-UNI-96aa4547-1
0.233

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O=C(Nc1nncn1C1CC1)C1(c2cccc(Cl)c2)CCCCC1

NAU-LAT-e1818702-6
0.232

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O=C(Nc1nncn1C1CC1)C1CCOc2c(F)cccc21

BRU-THA-a358fbdd-7
0.232

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

NIM-UNI-310206f0-50
0.231

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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
0.230

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

JOH-UNI-f0df842c-2
0.229

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O=C(NCc1nncn1C1CC1)c1cccc(Cl)c1

NAU-LAT-e1818702-11
0.229

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

NAU-LAT-356bd3c2-11
0.229

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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
0.229

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

NIM-UNI-310206f0-39
0.228

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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
0.228

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O=C(Nc1nncn1C1CC1)C1(c2cccc(Cl)c2)CCOCC1

NAU-LAT-e1818702-5
0.228

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O=C(Oc1cncc(Cl)c1)c1cccc2c1ccn2C(=O)CCl

GIA-UNK-b9c616ea-8
0.228

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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
0.228

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COc1cc(-c2nccn2Cc2cccc3[nH]ccc23)cc2c1OCO2

MAT-POS-ea426761-71
0.227

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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
0.227

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Cn1ccc2c(C(=O)Oc3cncc(Cl)c3)cccc21

NAU-LAT-356bd3c2-4
0.227

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O=C(Nc1nncn1C1CC1)[C@H]1CCN(CCO)c2ccc(Cl)cc21

EDG-MED-fe7487f8-5
0.226

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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
0.226

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Clc1cncc(OCc2cccc3[nH]ccc23)c1

RYA-MOD-343ecd80-1
0.226

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Clc1cncc(OCc2cccc3[nH]ccc23)c1

GIA-UNK-b9c616ea-2
0.226

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O=C(Nc1nncn1C1CC1)C1CCCc2ccccc21

ANT-OPE-7b52af4b-1
0.224

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

JOH-UNI-7a6e29a5-3
0.223

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O=C(Cc1cccc(Cl)c1)Nc1nncn1C1CC1

NAU-LAT-e1818702-1
0.223

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O=C(Cc1cccc(Cl)c1)Nc1nncn1C1CC1

JAN-GHE-f4ca5a00-12
0.223

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Cc1ccc2c(c1)[C@@H](C(=O)Nc1nncn1C1CC1)CCO2

EDG-MED-a20b5824-1
0.223

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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
0.223

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O=C(Nc1nncn1C1CC1)C1CCOc2ccc(OC3CC3)cc21

JAG-UCB-c61058a9-35
0.222

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O=C(Cc1cccc(Cl)c1)Nc1cncn1C1CC1

PET-UNK-8df914d1-5
0.221

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O=C(Nc1nncn1C1CC1)C1c2ccccc2Oc2ccccc21

NAU-LAT-8502cac5-4
0.221

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O=C(Nc1nncn1C1CC1)[C@H]1CCOc2ccccc21

EDJ-MED-2c295496-1
0.220

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O=C(Nc1nncn1C1CC1)C1CCOc2ccccc21

EDJ-MED-0e996074-1
0.220

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

AMY-UNI-82e4a3e2-1
0.220

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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
0.220

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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
0.220

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O=C(Nc1nncn1C1CC1)[C@H]1CCOc2ccc(C3CC3)cc21

EDG-MED-fe7487f8-3
0.219

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

JOH-UNI-7a6e29a5-2
0.219

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

JOH-UNI-7a6e29a5-4
0.219

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C[C@@H]1COc2ccc(Cl)cc2[C@H]1C(=O)Nc1nncn1C1CC1

EDG-MED-fe7487f8-2
0.217

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CC1COc2ccc(Cl)cc2C1C(=O)Nc1nncn1C1CC1

EDG-MED-4b32601a-1
0.217

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

JOH-UNI-0304dea8-3
0.216

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O=C(Oc1cncc(Cl)c1)c1cccc2[nH]nnc12

JON-UIO-25071d63-1
0.216

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Cn1c(=O)n(CCNC(=O)Nc2nncn2C2CC2)c2ccccc21

ADA-UCB-b1b30a00-9
0.216

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COc1ccc2c(c1)OC[C@@H]2CC(=O)Nc1nncn1C1CC1

JAG-UCB-c61058a9-31
0.215

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O=C(CC1CCCCC1)Nc1c(F)ncc2[nH]ccc12

SID-ELM-b654bfa2-11
0.214

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

NAU-LAT-e1818702-3
0.214

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

NAU-LAT-e1818702-4
0.214

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O=C(CCc1cccc(Cl)c1)Nc1nncn1C1CC1

NAU-LAT-e1818702-2
0.214

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CC1(C)CC(C(=O)Nc2nncn2C2CC2)c2ccccc2O1

BRU-THA-a358fbdd-5
0.214

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O=C(Nc1nncn1C1CC1)[C@H]1CCNc2ccc(Cl)cc21

EDG-MED-fe7487f8-4
0.214

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

JAN-GHE-f4ca5a00-11
0.214

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Discussion:

Contributor: Michal K - Tue, 21 Jul 2020 15:10:14 +0000