Molecule Details

ALP-POS-e0fe77e5-3 View Submission
O=C1C(c2ccc(Cl)c(Cl)c2)CCCN1c1cnccc1C1CC1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
O=C1C(c2ccc(Cl)c(Cl)c2)CCCN1c1cnccc1C1CC1
MW: 360.08
Fraction sp3: 0.37
HBA: 2
HBD: 0
Rotatable Bonds: 3
TPSA: 33.2
cLogP: 5.18
Covalent Warhead: ✗
Covalent Fragment: ✗

O=C1C(c2ccc(Cl)c(Cl)c2)CCCN1c1cncc2ccncc12

ALP-POS-e0fe77e5-2
0.580

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O=C1C(c2ccc(Cl)c(Cl)c2)CCCN1c1cncc2ccccc12

ALP-POS-e0fe77e5-1
0.537

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O=C1C(c2ccc(Cl)c(Cl)c2)CCCN1c1cncc2ccccc12

ALP-UNI-3735e77e-1
0.537

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O=C1N(c2cnccc2C2CC2)CCCC12CCNc1cc(Cl)c(Cl)cc12

ALP-POS-e0fe77e5-12
0.444

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Cc1[nH]ncc1N1CCC(c2ccc(Cl)c(Cl)c2)C1=O

JUL-TUD-06b2044f-15
0.443

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O=C1N(c2cnccc2C2CC2)CCCC12CCOc1cc(Cl)c(Cl)cc12

ALP-POS-e0fe77e5-6
0.426

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O=C1C(c2cccc(Cl)c2)CCCN1c1cncc2cccc(Cl)c12

MIC-UNK-50cce87d-10
0.407

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O=C1N(c2cnccc2C2CC2)CCCC12CCOc1ccc(Cl)cc12

ALP-POS-e0fe77e5-9
0.402

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O=C1N(c2cnccc2C2CC2)CCCC12CCNc1ccc(Cl)cc12

ALP-POS-e0fe77e5-15
0.398

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Cn1cc(N2CCC(c3ccc(Cl)c(Cl)c3)C2=O)c(C(C)(C)C)n1

JUL-TUD-06b2044f-16
0.388

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O=C1C(c2ccc(Cl)c(Cl)c2)CCN1c1cnnnc1

JUL-TUD-06b2044f-79
0.388

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O=C1C(c2cccc(Cl)c2)CCCN1c1cncc2cccc(F)c12

MIC-UNK-50cce87d-9
0.379

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O=C1C(c2cccc(Cl)c2)CCCN1c1cncc2ccccc12

PET-UNK-c9c1e0d8-3
0.376

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Cc1cccc2cncc(N3CCCC(c4cccc(Cl)c4)C3=O)c12

MIC-UNK-50cce87d-11
0.375

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O=C1C(c2ccc(Cl)cc2)CCCN1c1cncc2ccccc12

ALP-POS-ce760d3f-8
0.374

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O=C1C(c2ccc(Cl)c(Cl)c2)CCN1c1cnc2cccnn12

JUL-TUD-06b2044f-14
0.367

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O=C1C(c2ccc(Cl)c(Cl)c2)CCCN1Cc1c[nH]cn1

JUL-TUD-06b2044f-108
0.364

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COc1cccc2cncc(N3CCCC(c4cccc(Cl)c4)C3=O)c12

MIC-UNK-50cce87d-12
0.364

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Cc1ccncc1N1CCC(c2cccc(Cl)c2)C1=O

EDJ-MED-e66f2cc5-1
0.348

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O=C1C(c2ccccc2)CCCN1c1cccnc1

DAR-DIA-fc970077-7
0.333

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O=C1C(c2ccc(F)c(Cl)c2)CCN1c1cncc2ccccc12

BEN-DND-d1eb1f41-15
0.330

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COC(=O)N1CC(N2CCC(c3ccc(Cl)c(Cl)c3)C2=O)C1

JUL-TUD-06b2044f-48
0.326

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O=C1C(c2ccc(Cl)c(Cl)c2)CCC(C2CO2)N1c1cncc2ccccc12

MIC-UNK-0a05c952-4
0.320

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O=C1[C@H](c2cccc(Cl)c2)CCCN1c1nncn1C1CC1

PET-UNK-fcd64629-1
0.312

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O=C1C(c2cc(F)c(F)cc2F)CCCN1c1cncn2cnnc12

JUL-TUD-06b2044f-107
0.296

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CS(=O)(=O)NCc1ccc(Cl)cc1C1CCCN(c2cncc3ccccc23)C1=O

ALP-UNI-58319883-1
0.295

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O=C1C(c2ccc(Cl)c(Cl)c2)CC(C2CO2)N1c1cncc2ccccc12

MIC-UNK-0a05c952-3
0.290

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O=C1C(c2cccc(Cl)c2)CCN1c1cncc2cccc(Cl)c12

MIC-UNK-50cce87d-6
0.289

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O=C1C(c2cccc(Cl)c2)CCN1c1cncc2ccccc12

GIA-UNK-80c9bc96-1
0.286

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O=C1C(c2cccc(Cl)c2)CCN1c1cncc2ccccc12

PET-UNK-c9c1e0d8-4
0.286

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O=C1[C@@H](c2cccc(Cl)c2)CCN1c1cncc2ccccc12

EDG-MED-5d232de5-7
0.286

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O=C1[C@H](c2cccc(Cl)c2)CCN1c1cncc2ccccc12

EDG-MED-5d232de5-8
0.286

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CS(=O)(=O)Nc1cnccc1C1CC1

IND-SYN-2c708b29-3
0.269

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O=C1NC(c2ccc(Cl)c(Cl)c2)C(=O)N1c1cncc2ccccc12

MAT-POS-1f3f1a6f-5
0.268

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O=C1CC(CCc2ccc(Cl)c(Cl)c2)CN1c1cncc2cnccc12

JUL-TUD-06b2044f-109
0.267

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O=C1C(c2cccc(Cl)c2)CCN1c1cncc2cccc(F)c12

MIC-UNK-50cce87d-5
0.267

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Cc1cccc2cncc(N3CCC(c4cccc(Cl)c4)C3=O)c12

MIC-UNK-50cce87d-7
0.265

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N#CC1(CS(=O)(=O)NCc2ccc(Cl)cc2C2CCCN(c3cncc4ccccc34)C2=O)CC1

ALP-POS-bb8a3193-5
0.264

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Cc1ccncc1C1CCN(c2cccc(Cl)c2)C1=O

EDJ-MED-e66f2cc5-2
0.261

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COc1cccc2cncc(N3CCC(c4cccc(Cl)c4)C3=O)c12

MIC-UNK-50cce87d-8
0.260

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O=C1N(c2cncc3ccccc23)CCCC12CCNc1cc(Cl)c(Cl)cc12

ALP-POS-e0fe77e5-10
0.259

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O=C1N(c2cncc3ccncc23)CCCC12CCNc1cc(Cl)c(Cl)cc12

ALP-POS-e0fe77e5-11
0.259

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1C1CC1

MAT-POS-bb423b95-4
0.255

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1C1CC1

ALP-POS-95b75b4d-5
0.255

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Cc1ccncc1N1C(=O)CC(c2cccc(Cl)c2)C1=O

VLA-UCB-1dbca3b4-4
0.253

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[O-][S+]1C(c2ccc(Cl)c(Cl)c2)CCCC1c1cncc2ccccc12

MIC-UNK-5b1ead09-3
0.253

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CC(=O)N1CCC2(CC1)CCN(c1cncc3ccccc13)C(=O)C2c1ccc(Cl)c(Cl)c1

MIC-UNK-d854bf4c-4
0.252

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CN(Cc1ccc(Cl)cc1C1CCCN(c2cncc3ccccc23)C1=O)S(=O)(=O)CC1(C#N)CC1

ALP-POS-bb8a3193-9
0.252

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Cc1ccncc1N1CCN(c2cccc(Cl)c2)C1=O

JAG-UCB-cedd89ab-1
0.250

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CS(=O)(=O)N1CCC2(CCN(c3cncc4ccccc34)C(=O)C2c2ccc(Cl)c(Cl)c2)CC1

MIC-UNK-d854bf4c-8
0.250

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[O-][S+]1C(c2ccc(Cl)c(Cl)c2)CCC1c1cncc2ccccc12

MIC-UNK-5b1ead09-4
0.250

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CS(=O)(=O)NCc1ccc(Cl)cc1CC(=O)Nc1cnccc1C1CC1

ALP-POS-df536be7-3
0.250

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Cc1ccncc1N1C(=O)C(c2cccc(C#N)c2)CCN1C(=O)CCl

MIC-UNK-e8a42ca9-1
0.248

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O=C(Nc1cnccc1C1CC1)C1CCNc2cc(Cl)c(Cl)cc21

ALP-UNI-8d415491-1
0.248

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Cc1ccncc1N1C(=O)NC[C@@H](c2cccc(Cl)c2)C1=O

PET-UNK-eda34f30-1
0.247

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O=C(NCc1cc(Cl)c(Cl)cc1N1CCOCC1)N1CCCC1c1cccnc1

JUL-TUD-06b2044f-154
0.243

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Cc1ccncc1N1C(=O)CCN(c2cccc(Cl)c2)C1=O

PET-UNK-5eca9d1d-3
0.242

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O=C1N(c2cncc3ccncc23)CCCC12CCOc1cc(Cl)c(Cl)cc12

ALP-POS-e0fe77e5-5
0.241

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CC(=O)N1CCC2(CC1)CN(c1cncc3ccccc13)C(=O)C2c1ccc(Cl)c(Cl)c1

MIC-UNK-d854bf4c-2
0.241

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COc1ccccc1[C@@H]1CN(c2cccc(Cl)c2)C(=O)N(c2cnccc2C)C1

ADA-UCB-6c2cb422-7
0.241

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CC(=O)Nc1cnccc1C1CCN(Cc2cccc(Cl)c2)C1

SAD-SAT-7d5528d9-35
0.240

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O=C1[C@H](c2cccc(Cl)c2)CCNN1c1cncc2ccccc12

PET-UNK-7b413b46-1
0.240

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O=C1C(c2cccc(Cl)c2)CCNN1c1cncc2ccccc12

PET-UNK-7b413b46-5
0.240

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Cc1ccncc1N1C(=O)[C@H](c2cccc(Cl)c2)CN(C)C1=O

PET-UNK-7a31b064-3
0.240

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CS(=O)(=O)N1CCC2(CC1)CN(c1cncc3ccccc13)C(=O)C2c1ccc(Cl)c(Cl)c1

MIC-UNK-d854bf4c-6
0.239

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Cc1ccncc1-n1c(=O)ccc2cc(C3CC3)c(S(N)(=O)=O)cc21

STE-UNK-4e3fa4d2-1
0.235

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CS(=O)(=O)NCc1ccc(Cl)cc1C1CCN(c2cncc3ccccc23)C1=O

ALP-POS-df536be7-4
0.235

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N#CN1CC[C@@H](c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-7b413b46-3
0.234

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N#CN1CCC(c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-7b413b46-7
0.234

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O=C1CC(c2cccnc2)CCN1c1ccccc1

DAR-DIA-fc970077-4
0.233

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CC(=O)Nc1cnccc1C1CCN(Cc2cccc(Cl)c2)CC1

SAD-SAT-7d5528d9-6
0.233

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CCN1C[C@@H](c2cccc(Cl)c2)C(=O)N(c2cnccc2C)C1=O

PET-UNK-7a31b064-4
0.233

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O=C1N(c2cncc3ccccc23)CCCC12CCOc1cc(Cl)c(Cl)cc12

ALP-POS-e0fe77e5-4
0.232

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CC(=O)N1CCN(CC(=O)Nc2cnccc2C2CC2)CC1

EDJ-MED-3c65e9ce-2
0.232

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Cc1ccncc1N1C(=O)C(c2cccc(C#N)c2)CN1C(=O)CCl

MIC-UNK-e8a42ca9-2
0.231

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CNC(=O)CNC(=O)c1ccc(Cl)cc1C1CCN(c2cncc3ccccc23)C1=O

EDJ-MED-28b38b9b-2
0.229

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O=C1N(c2cncc3ccncc23)CCCC12CCOc1ccc(Cl)cc12

ALP-POS-e0fe77e5-8
0.228

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CC(C)[C@@](C)(O)C(=O)Nc1cnccc1C1CC1

JOH-IMS-d6628593-2
0.227

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O=C1C(c2cccc(Cl)c2)CNN1c1cncc2ccccc12

PET-UNK-7b413b46-6
0.225

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O=C1[C@H](c2cccc(Cl)c2)CNN1c1cncc2ccccc12

PET-UNK-7b413b46-2
0.225

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Cc1ccncc1N1CCC(c2cccc(Cl)c2)S1(=O)=O

EDJ-MED-49816e9b-4
0.224

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O=C1Nc2cnccc2C12CCC2Cc1cccc(Cl)c1

SAD-SAT-7d5528d9-47
0.222

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N#CC1CN(S(=O)(=O)NCc2ccc(Cl)cc2CC(=O)Nc2cnccc2C2CC2)C1

ALP-POS-d054b76b-7
0.222

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O=C(Nc1cccc2cnccc12)N1CCCC1c1cccc(Cl)c1

UNK-UNK-2ede4078-35
0.222

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O=C(Nc1cccnc1)C1CCCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1

KEI-TRE-d5e2018a-79
0.221

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O=C(Nc1cccnc1)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1

MAR-TRE-d0525fbf-14
0.221

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O=C1[C@H]2c3cc(Cl)ccc3CCN2CCN1c1cncc2ccccc12

BEN-DND-d1eb1f41-9
0.220

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O=C(c1cc(=O)[nH]c2ccccc12)N1CCCC(c2cccc(Cl)c2)C1=O

VLA-UCB-eb340134-3
0.220

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Cc1ccncc1-n1c(=O)[nH]cc(-c2cccc(Cl)c2)c1=O

PET-UNK-5eca9d1d-1
0.220

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O=C(Nc1cnccc1C1CC1)[C@@H]1CCOc2ccc(Cl)cc21

ERI-UCB-9c7ec71b-2
0.219

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O=C(Nc1cnccc1C1CC1)[C@@H]1CCOc2ccc(Cl)cc21

EDJ-MED-e9694d2b-1
0.219

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N#Cc1ccccc1C1CC(c2cccc(Cl)c2)C(=O)N(c2cncc3ccccc23)C1

DAR-DIA-f6ee7aeb-1
0.218

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Nc1cncc2c1CCCN2C(=O)Cc1ccc(Cl)c(Cl)c1

DAR-DIA-5a24bef0-8
0.218

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O=C1N(c2cncc3ccccc23)CCCC12CCOc1ccc(Cl)cc12

ALP-POS-e0fe77e5-7
0.217

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O=C1N(c2cncc3ccccc23)CCCC12CCOc1ccc(Cl)cc12

ALP-POS-477dc5b7-5
0.217

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O=C1N(c2cncc3ccccc23)CCC[C@@]12CCOc1ccc(Cl)cc12

MAT-POS-e20a5dfb-2
0.217

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O=C1N(c2cncc3ccccc23)CCC[C@]12CCOc1ccc(Cl)cc12

MAT-POS-e20a5dfb-1
0.217

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O=C1CCC(c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

VLA-UCB-1dbca3b4-10
0.217

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O=C1NCC(c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

VLA-UCB-1dbca3b4-18
0.217

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O=C1NC[C@@H](c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-abc197b8-1
0.217

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Discussion:

Contributor: Alpha Lee, PostEra - Fri, 08 Jan 2021 20:55:41 +0000