Molecule Details

TIM-INF-fd8b8e92-1 View Submission
CN1CCN(C(=O)Cc2cnc3[nH]cccc2-3)CC1(C)C
Molecular Properties
SMILES:
CN1CCN(C(=O)Cc2cnc3[nH]cccc2-3)CC1(C)C
MW: 286.18
Fraction sp3: 0.5
HBA: 3
HBD: 1
Rotatable Bonds: 2
TPSA: 52.23
cLogP: 1.61
Covalent Warhead: ✗
Covalent Fragment: ✗

CN1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1

AAR-POS-d2a4d1df-20

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CC1(C)CCCN(C(=O)Cc2cncc3ccccc23)C1

MIC-UNK-a28eba03-3

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CN1CCN(C(=O)Cc2cncc3ccccc23)CC1(C)C

MIC-UNK-a28eba03-1

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CC1(C)CCN(C(=O)Cc2cncc3ccccc23)CC1

MIC-UNK-a28eba03-4

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CN1CCN(C(=O)Cc2cncc3ccccc23)CC1

MIC-UNK-a28eba03-2

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CN1CCN(C(=O)Cc2cncc3ccccc23)CC1(C)C

MIC-UNK-a28eba03-1
0.440

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O=C(CCl)N1Cc2ccccc2C(c2ccccc2)C1Cc1cnc2[nH]cccc1-2

MIH-UNI-e573136b-14
0.321

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O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1c1cnc2[nH]cccc1-2

MIH-UNI-e573136b-1
0.270

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O=C(Nc1cnc2[nH]cccc1-2)[C@@H]1CCOc2ccc(Cl)cc21

ADA-UCB-b1b30a00-8
0.259

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CN1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1

AAR-POS-d2a4d1df-20
0.258

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CC1(C)CCCN(C(=O)Cc2cncc3ccccc23)C1

MIC-UNK-a28eba03-3
0.250

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CN1CCN(C(=O)Cc2n[nH]c3ncccc23)CC1

IND-SYN-6c8299e8-4
0.245

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CN1CCN(C(=O)Cc2c[nH]c3ncncc23)CC1

SID-ELM-1f105489-1
0.245

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CN1CCN(C(=O)Cc2c[nH]c3nccnc23)CC1

SID-ELM-1f105489-2
0.239

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O=C(CCl)N1CCN(S(=O)(=O)c2cccnc2)CC1

PEI-IMP-ca0b2813-1
0.239

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Cc1ccccc1CC(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-10
0.238

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CNC1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1

NIC-BIO-25446079-4
0.237

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O=C(c1ccc[nH]1)N1CC2CCCN(C(=O)CCl)C2C1

TIM-UNK-6bd61028-1
0.237

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CN1CCN(C(=O)Cc2c(F)[nH]c3nccnc23)CC1

SID-ELM-1f105489-5
0.237

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CC1(C)CN(C(=O)CCl)CCN1Cc1cccc(Cl)c1

DAN-LON-a5fc619e-2
0.237

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CN1CCN(C(=O)Cc2c[nH]c3ncc(CNC(=O)c4ccccc4)cc23)CC1

NIC-UNI-f08e2453-1
0.234

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CN1CCN(C(=O)Cc2cccc(NC(=O)Nc3cccnc3)c2)CC1

SAD-SAT-135344c3-7
0.233

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O=C(Cc1c[nH]c2ncccc12)N1CCS(=O)(=O)CC1

IND-SYN-3aa4e743-1
0.232

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O=C(Cc1c[nH]c2ncccc12)N1CCS(=O)(=O)CC1

IND-SYN-6c8299e8-5
0.232

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NC1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1

NIC-BIO-25446079-2
0.229

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COc1ccccc1CC(=O)N1CCCN(S(=O)(=O)F)CC1

SAD-SAT-2fd372d1-10
0.227

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CN1CCN(C(=O)Cc2c(F)[nH]c3ncccc23)CC1

SID-ELM-1f105489-3
0.227

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CNCC1=CC(N(C(=O)C2CCN(C(=O)CCl)CC2)C(C)C)(S(=O)(=O)c2cccnc2)C(c2ccccc2F)=C1

MAK-UNK-8fdbca50-19
0.227

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O=C(Cc1c[nH]c2ncccc12)N1CCC(N2CCCS2(=O)=O)CC1

SWA-SYN-6423ea73-10
0.226

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O=C(Cc1c[nH]c2ncccc12)N1CCC(N2CCCS2(=O)=O)CC1

SWA-SYN-d2e6fa14-9
0.226

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Cc1ncc(C2(N3CCN(C(=O)CCl)CC3)CCCCC2)s1

WAR-XCH-79d12f6e-9
0.226

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CN1CCN(C(=O)Cc2cncc3ccccc23)CC1

MIC-UNK-a28eba03-2
0.226

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(-c3ccc[nH]3)s2)CC1

NIM-UNI-05f93fcc-5
0.224

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CN1CCN(C(=O)Cc2c(Cl)[nH]c3ncccc23)CC1

SID-ELM-1f105489-6
0.224

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O=C(Cc1c[nH]c2ncccc12)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1

SWA-SYN-6423ea73-4
0.224

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O=C(Cc1c[nH]c2ncccc12)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1

SWA-SYN-d2e6fa14-4
0.224

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CC(=O)N1CCN(C(=O)Cc2ccccn2)CC1

JON-UIO-066ce08b-3
0.224

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CN1CCN(C(=O)Cc2c[nH]c3ncc(CNC(=O)NC4CCCCC4)cc23)CC1

NIC-UNI-f08e2453-2
0.223

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O=C(Cc1ccc(=O)[nH]c1)N1CC2CCCN(C(=O)Cc3ccc(=O)[nH]c3)C2C1

ERI-BAS-f6f91199-1
0.222

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CC1(C)CCN(C(=O)Cc2cncc3ccccc23)CC1

MIC-UNK-a28eba03-4
0.221

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O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2-c2cccnc2)CC1

PEI-IMP-ca0b2813-4
0.220

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O=C(Nc1ccc(CC(=O)N2CCN(c3ncccn3)CC2)cc1)c1cncnc1

MAR-TRE-799db12b-17
0.219

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Cc1cccnc1NC(=O)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-21
0.219

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CN1CCN(C(=O)Cc2c(Cl)[nH]c3nccnc23)CC1

SID-ELM-1f105489-8
0.219

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O=C(Cc1c[nH]c2ncccc12)N1CCN2CCC2C1

SAD-SAT-f25ee457-5
0.218

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CCNc1cc(CN2CCN(C(=O)CCl)CC2)c(C#N)cn1

DAV-CRI-d1e0885a-2
0.218

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CC(=O)NCCc1c[nH]c2c(CN3CCN(C(=O)CCl)CC3)cccc12

DUN-NEW-f8ce3686-24
0.215

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CN1CCN(C(=O)Cc2c[nH]c3nccc(NC(=O)NC4CCCCC4)c23)CC1

DAR-DIA-03336633-12
0.214

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CN1CCN(C(=O)Cc2c(F)[nH]c3ncncc23)CC1

SID-ELM-1f105489-4
0.214

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O=C(Nc1cccnc1)Nc1cccc(N2CCN(C(=O)Cc3c[nH]c4ncccc34)CC2)c1

MAK-UNK-de8f6d00-2
0.214

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CC(=O)N1CCN(CC(=O)N(C)c2cnccc2C)CC1

BEN-DND-6de5dfa0-17
0.213

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O=C(CCl)N1CCN(Cc2ncc(Cc3ccccc3)s2)CC1

MED-COV-4280ac29-8
0.212

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CN1CCN(C(=O)Cc2c(Cl)[nH]c3ncncc23)CC1

SID-ELM-1f105489-7
0.212

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CNCC1=CC(C(C)N(C)C(=O)C2CCN(C(=O)CCl)CC2)(S(=O)(=O)c2cccnc2)C(c2ccccc2F)=C1

MAK-UNK-8fdbca50-4
0.212

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Cc1ccc(C2(O)CCN(C(=O)Cc3c(C)nc(C)[nH]c3=O)CC2)nc1

MAR-TRE-c8530538-5
0.212

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Cc1nc(C)c(CC(=O)N2CCN(c3ccc(Cl)cn3)CC2)c(=O)[nH]1

MAR-TRE-c8530538-93
0.212

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CC(=O)N1CCN(C(=O)c2ncccc2CCF)CC1

JON-UNI-bb9dc649-4
0.211

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O=C(Cc1ccccc1O)N1CCOC2(CCN(Cc3cncnc3)CC2)C1

MAR-TRE-dab8f6ea-1
0.211

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CN(c1ccc(C#N)cn1)C1CCN(C(=O)CCl)CC1

VIK-SYN-9a3d118a-8
0.211

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N#Cc1cnc(NCO)cc1CN1CCN(C(=O)CCl)CC1

DAV-CRI-d1e0885a-3
0.210

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O=C(O)C1CN(C(=O)Cc2c[nH]c3ncccc23)CCO1

MAR-TRE-3159af1a-90
0.210

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Cc1nc(C)c(CC(=O)N2CCN(Cc3ncccc3C)CC2)c(=O)[nH]1

MAR-TRE-c8530538-9
0.210

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O=C(CCN1Cc2ccccc2C1=O)Nc1cccnc1

MAR-TRE-74c6519b-42
0.208

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N#Cc1ncc(Sc2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-16
0.208

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CN1CCN(C(=O)Cc2cncc3ccccc23)CC1CNS(N)(=O)=O

MIC-UNK-460e637d-1
0.207

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O=C(Nc1ccc(N2CCN(C(=O)Cc3c[nH]c4ncccc34)CC2)cc1)Nc1cccnc1

MAK-UNK-de8f6d00-3
0.207

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CC(=O)NCCc1c(N2CCN(C(=O)Cc3c[nH]c4ncccc34)CC2)[nH]c2ccc(F)cc12

MAK-UNK-10572812-10
0.206

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CC1CN(C)CCN1C(=O)Cc1c[nH]c2ncccc12

NIC-BIO-29f4a211-1
0.206

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O=C(CCl)N1CCN(c2ncccn2)CC1

MAR-TRE-6a44bbf2-87
0.205

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O=C(CCl)N1CCN(c2ncccn2)CC1

VIK-SYN-9a3d118a-4
0.205

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O=C(CCl)N1CCN(c2ncccn2)CC1

VIK-SYN-bf9c9ac8-7
0.205

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CC(C)N(C)C(=O)C1(NCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)CCN(C(=O)CCl)CC1

MAK-UNK-8fdbca50-38
0.205

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CN1CCN(C(=O)Nc2cccnc2)CC1

ALE-HEI-f28a35b5-16
0.205

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O=C(CCl)N1CCN(Cc2cccnc2)CC1

DRR-IMP-38dce17f-4
0.205

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O=C(CCl)N1CCN(S(=O)(=O)c2ccoc2)CC1

SAD-SAT-3a925b8b-2
0.205

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O=C(Cc1cncnc1)N1CCc2ccccc21

SAD-SAT-24589cd1-7
0.204

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CN1CCN(C(=O)C2(c3c[nH]c4ncccc34)CC2)CC1

NIC-BIO-174c9b04-2
0.204

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CC(=O)N(C[C@@H]1CN(C(=O)CCl)CCN1C(C)C)c1cccnc1

THO-SYG-f9b2970d-4
0.204

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CC(=O)NCCc1c[nH]c2c(CN3CCN(C(C)=O)CC3)cccc12

PAT-UNK-b2d83456-4
0.204

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CN1CCN(C(=O)C2(c3c[nH]c4ncccc34)CCCCC2)CC1

NIC-BIO-174c9b04-3
0.204

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CCNc1cc(C)nc(N2CCN(C(=O)CNC(=O)c3ccccc3)CC2)n1

MAR-TRE-f5c2d31c-58
0.204

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Cc1ccccc1CN1CCN(C(=O)CCl)CC1

MAK-UNK-7c9d1431-20
0.202

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Cc1ccccc1C(=O)C(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-4
0.202

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1

JAY-UNK-11f5bdbd-1
0.202

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O=C(CCl)N1CCN(S(=O)(=O)c2cocn2)CC1

SAD-SAT-3a925b8b-3
0.202

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CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

TAT-ENA-80bfd3e5-43
0.202

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Cc1ccccc1CN1CCCN(C(=O)CCl)CC1

TAT-ENA-80bfd3e5-20
0.202

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Cc1ccc(NC(=O)C2CCN(C(=O)CCl)CC2)nc1

MAK-UNK-c97f7c8f-1
0.202

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Cc1ccccc1CN1CCCN(C(=O)CCl)CC1

AAR-POS-d2a4d1df-41
0.202

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O=C(CCl)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1

BEN-DND-03406596-8
0.202

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CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)CF)CC2)c1

KEN-MCD-6084b33e-1
0.202

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CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

MAR-TRE-6a44bbf2-65
0.202

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CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

MAK-UNK-7c9d1431-11
0.202

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CC(=O)NCCc1c[nH]c2c(CCCC3CN(C(=O)CCl)CCN3C(C)=O)cccc12

HAN-NEW-5f56c3bc-4
0.202

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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
0.202

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CC(=O)NCCc1c[nH]c2ccc(F)c(N3CCN(C(=O)Cc4c[nH]c5ncccc45)CC3)c12

MAK-UNK-10572812-11
0.202

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O=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1cccnc1

MAR-TRE-74c6519b-58
0.200

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CC(=O)Nc1cnccc1CC(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-7264f48c-2
0.200

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CCC1CN(C)CCN1C(=O)Cc1c[nH]c2ncccc12

NIC-BIO-29f4a211-2
0.200

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CN1CCN(C(=O)Cc2c[nH]c3ncccc23)C(CO)C1

NIC-BIO-ec630548-1
0.200

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CN1CCN(C(=O)Cc2c[nH]c3ncc(C(=O)NCCc4c[nH]c5ccc(F)cc45)cc23)CC1

MAK-UNK-10572812-16
0.200

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Cc1ccc(S(=O)(=O)N2CCN(C(=O)N(C)Cc3cccnc3)CC2)cc1

SIM-SYN-3099a863-3
0.200

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CN1CCN(C(=O)Cc2cncc3ccccc23)CC1COc1cccnc1

MIC-UNK-460e637d-3
0.200

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O=C(Nc1cccnc1)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-11
0.200

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CN(c1cnc(C#N)nc1)c1cccc(CN2CCN(C(=O)CCl)CC2)c1

MAK-UNK-849bee6c-14
0.200

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Discussion:

Contributor: Tim Dudgeon, Informatics Matters - Wed, 02 Dec 2020 12:10:29 +0000