Molecule Details

MIH-UNI-e573136b-1 View Submission
O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1c1cnc2[nH]cccc1-2
piperazine-chloroacetamide Check Availability on Manifold
Molecular Properties
SMILES:
O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1c1cnc2[nH]cccc1-2
MW: 418.928
Fraction sp3: 0.25
HBA: 3
HBD: 1
Rotatable Bonds: 4
TPSA: 52.23
cLogP: 4.292
Covalent Warhead: ✔️
Covalent Fragment: ✔️

CC(=O)NCCc1c[nH]c2ccc(F)cc12

AAR-POS-d2a4d1df-2

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O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9

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CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8

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CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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

AAR-POS-d2a4d1df-20

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O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1

MED-COV-4280ac29-31

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NC(=O)[C@H]1CCC[C@H]1c1ccsc1

AAR-POS-d2a4d1df-14

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O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1c1cccnc1

MIH-UNI-e573136b-2
0.560

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O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1Cc1cccnc1

MIH-UNI-e573136b-3
0.477

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O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1

MED-COV-4280ac29-31
0.421

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O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1

AAR-POS-d2a4d1df-40
0.421

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NS(=O)(=O)c1ccc2cccc(CN3CCN(C(=O)CCl)C(c4cccnc4)C3)c2c1

NIM-UNI-363644a0-1
0.395

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O=C(CCl)N1CC2CC1CN2Cc1cccc2ccccc12

MAK-UNK-3f402c2b-14
0.382

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NS(=O)(=O)c1ccc2cccc(CN3CCN(C(=O)CCl)C(c4cnccc4CCNC(=O)NC4CCCCC4)C3)c2c1

NIM-UNI-363644a0-2
0.371

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O=C(C(F)Cl)N1CCN(Cc2cccc3ccccc23)CC1

JOO-IND-6372a4f3-6
0.353

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C=CC(=O)N1CCN(Cc2cccc3ccccc23)CC1

JOO-IND-6372a4f3-4
0.350

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CC#CC(=O)N1CCN(Cc2cccc3ccccc23)CC1

JOO-IND-6372a4f3-5
0.337

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

MIH-UNI-e573136b-14
0.328

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O=C(C(F)Cl)N1CC2CC1CN2Cc1cccc2ccccc12

MAK-UNK-90d0606b-7
0.318

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O=C(CCl)N1CC2CC1CN2S(=O)(=O)c1ccc(Cc2cccc3ccccc23)cc1

MAK-UNK-10799360-35
0.316

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O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(Cc2cccc3ccccc23)CC1

KRI-MAR-d2e3ef86-6
0.308

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C[C@@H]1CN(Cc2cccc3cc([C@H]4C[C@@H]4N)c(N4CCN(C)CC4)nc23)CCN1C(=O)CCl

BOG-INS-01af3fef-1
0.302

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O=C(CCl)N1CCN(Cc2cc(F)cc3ccccc23)CC1

DAR-DIA-fb20be43-2
0.299

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N#Cc1cc(CN2CCN(C(=O)CCl)CC2)c2ccccc2c1

DAR-DIA-fb20be43-6
0.297

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1c1ccccc1

DAN-LON-a5fc619e-5
0.297

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COc1cc(CN2CCN(C(=O)CCl)CC2)c2ccccc2c1

DAR-DIA-fb20be43-7
0.288

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(Cc3cccc4ccccc34)cc2)CC1

MED-COV-4280ac29-5
0.284

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O=C(CCl)N1CCN(Cc2cc(Cl)cc3ccccc23)CC1

DAR-DIA-fb20be43-8
0.284

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O=C(CCl)N1CCN(Cc2cc(Cl)cc3ccccc23)CC1

PAU-UNI-19862c28-1
0.284

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N#Cc1cc(CN2CC3CC2CN3C(=O)CCl)c2ccccc2c1

DAR-DIA-3e9bbd81-2
0.282

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NS(=O)(=O)c1ccc2c(CN3CCN(C(=O)CCl)CC3)cccc2c1

DAR-DIA-fb20be43-9
0.281

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(Cc3cccc4ccccc34)s2)CC1

MAK-UNK-e05327b2-8
0.277

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COc1cc(CN2CC3CC2CN3C(=O)CCl)c2ccccc2c1

MAK-UNK-ec98eaf6-24
0.274

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O=C(CCl)N1CC2CC1CN2Cc1cc(Cl)cc2ccccc12

DAR-DIA-3e9bbd81-1
0.270

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CN1CCN(C(=O)Cc2cnc3[nH]cccc2-3)CC1(C)C

TIM-INF-fd8b8e92-1
0.270

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C[C@](O)(CNC(=O)NCCc1cccc2ccccc12)C1CC1

AAR-UNI-c25c2f1e-99
0.265

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CC(=O)N1CCC(N(Cc2cccc(Cl)c2)C(=O)Cc2cncc3ccccc23)CC1

DAR-DIA-6a49afbe-4
0.264

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NS(=O)(=O)c1ccc2cccc(CN3CCN(C(=O)CCl)CC3)c2c1

MIH-UNI-e573136b-4
0.263

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N[C@H]1C[C@@H]1c1cnc2c(CN3CCN(C(=O)CCl)C4(CC4)C3)cccc2c1

BOG-INS-15b226b5-1
0.262

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O=C(CCl)N1CCN(Cc2ccc(-c3ccc4ccccc4c3CBr)s2)CC1

MAK-UNK-c74072e5-2
0.260

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CC1CN(Cc2cccc(Cl)c2)CCN1C(=O)CCl

MED-COV-4280ac29-13
0.259

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O=C(NCCN1CCN(C(=O)CCl)CC1)c1cccc2ccccc12

STE-KUL-2e0d2e88-2
0.257

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

TIM-UNK-6bd61028-1
0.257

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O=C(CCl)N1CCN(C(=O)c2cccc3ccccc23)CC1

MAK-UNK-6ca90168-1
0.255

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O=C(CCl)N1CCN(Cc2cc(O)ccc2O)C[C@@H]1O

NEH-REV-107bcf72-4
0.255

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O=C(CCl)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1c1nccs1

MIK-MCD-8542a490-1
0.254

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NS(=O)(=O)c1ccc2cccc(CN3CC4CC3CN4C(=O)CCl)c2c1

MAK-UNK-bae89c02-3
0.252

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O=C(NCCN1CC2CC1CN2C(=O)CCl)c1cccc2ccccc12

MAK-UNK-ec98eaf6-19
0.252

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CC1CN(C(=O)Cc2cncc3ccccc23)Cc2ccc(Cl)c(Cl)c21

JUL-TUD-06b2044f-52
0.250

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O=c1c2ncccc2n(Cc2cccc3ccccc23)c(=O)n1Cc1ccncc1

MAR-TRE-b77b7921-50
0.250

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O=C(CCl)N1CCN(Cc2cccs2)CC1C1CCCNC1Cl

DAV-CRI-0207e898-1
0.248

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CC(=O)N1CCN(C(=O)CCl)C[C@@H]1c1cccnc1/C(C)=N/O

IAN-BAS-d38e7e67-1
0.248

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C[C@@H]1CN(C2CNc3cc(F)ccc32)CCN1C(=O)CCl

CHR-MCD-2f2b3cc8-1
0.248

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O=C(CCl)N1CCN(S(=O)(=O)c2cccc3ccccc23)CC1

DRR-IMP-db50bf6e-4
0.248

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O=c1c2ncccc2n(Cc2cccc3ccccc23)c(=O)n1Cc1ccc2c(c1)OCO2

MAR-TRE-f6f5f473-32
0.246

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

DUN-NEW-f8ce3686-24
0.246

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O=C(NCCc1cccc2ccccc12)c1cc(=O)[nH]c2ccccc12

DAR-DIA-8e329c92-9
0.246

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)C[C@@H]1Cc1ccccc1

DAN-LON-a5fc619e-10
0.246

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O=C(CCl)N1CCN(Cc2scc3ccccc23)CC1

PAU-UNI-b2b6b158-1
0.243

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O=c1c2ncccc2n(Cc2cccc3ccccc23)c(=O)n1Cc1ccccn1

MAR-TRE-f6f5f473-10
0.242

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

HAN-NEW-5f56c3bc-4
0.241

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CN1CCN(C(=O)Cc2cncc3ccccc23)CC1COc1cccnc1

MIC-UNK-460e637d-3
0.240

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CC(=O)NCCc1cn(C)c2c(CN3CCN(C(=O)CCl)CC3)cccc12

TAM-UNI-d1c3dd9f-20
0.240

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CC(C)[C@@H]1CN(Cc2cccc(Cl)c2)CCN1C(=O)CCl

DAN-LON-a5fc619e-4
0.239

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C=CC(=O)N1CCN(Cc2cc(Cl)cc3ccccc23)CC1

MAT-POS-4e253971-2
0.237

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CN1CCN(C(=O)Cc2cncc3ccccc23)CC1

MIC-UNK-a28eba03-2
0.236

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CC1CN(Cc2ccc(Br)s2)CCN1C(=O)CCl

JOH-UNI-27ac80fd-29
0.236

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O=C(CCl)N1CCN(Cc2cnc(Cc3ccccc3)s2)CC1

MED-COV-4280ac29-25
0.235

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

ADA-UCB-b1b30a00-8
0.234

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O=C(CCl)N1Cc2cc3c([N+](=O)[O-])cccc3cc2C(c2c[nH]cn2)C1

SAL-INS-1c7a5a55-6
0.234

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N#CCN1CCN(Cc2cc(Cl)cc3ccccc23)CC1

MAT-POS-4e253971-1
0.234

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O=C(Cc1cncc2ccccc12)N(CCN1CCOCC1)Cc1cccc(Cl)c1

DAR-DIA-6a49afbe-5
0.233

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CN1CCN(C(=O)Cc2cncc3ccccc23)CC1COC1CC(=O)N1

MIC-UNK-460e637d-2
0.233

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

MIC-UNK-a28eba03-4
0.232

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O=C(c1cncc2ccccc12)N1CC(=O)N(c2cccc(Cl)c2)C(CN2CCCCC2)C1

ERI-UCB-d6de1f3c-6
0.232

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O=C(CCl)N1Cc2ccccc2[C@H](c2cc(F)cc3ccccc23)C1

DAR-DIA-caba39e3-7
0.231

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O=C(CCl)N1CC2CC1CN2Cc1cnc(Cc2ccccc2)s1

MAK-UNK-ec98eaf6-11
0.231

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NS(=O)(=O)Cc1nc2cccc(CN3CCN(C(=O)CCl)CC3)c2[nH]1

STU-CHA-0f79177c-1
0.231

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CNC(=O)[C@@H](CO)N1C[C@@H](C(=O)Nc2cncc3ccccc23)c2ccccc2C1=O

BEN-DND-f6031113-23
0.231

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Cc1cccc(N(c2cccc(N)c2)C2CC3CC2CN3C(=O)CCl)c1

MAK-UNK-10799360-34
0.230

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Cc1ccccc1CN1CCN(C(=O)CCl)CC1

MAK-UNK-7c9d1431-20
0.229

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CC(=O)NCCc1c[nH]c2c(C(CCc3ccccc3)N3CC4CC3CN4C(=O)CCl)cccc12

MAK-UNK-ec98eaf6-54
0.229

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

MIC-UNK-460e637d-1
0.228

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CC(=O)NCCc1c[nH]c2c(C(CCc3ccc(C)cc3)N3CC4CC3CN4C(=O)CCl)cccc12

MAK-UNK-ec98eaf6-55
0.227

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)C[C@@H]1Cc1ccc(O)cc1

MED-COV-4280ac29-2
0.227

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Nc1nc(CN2CCN(C(=O)CCl)CC2)ncc1Cc1ccccc1

MED-COV-4280ac29-19
0.227

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Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1C(=O)N1CCC(O)CC1

MAK-UNK-e4a48a85-26
0.227

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CNC(=O)c1cc2cccc(CN3CC4CC3CN4C(=O)CCl)c2nc1N1CCOCC1

MAK-UNK-3e0761f8-10
0.226

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N#CCC1CN(C(=O)c2ccco2)CCN1C(=O)CCl

MAK-UNK-987948f6-8
0.226

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NS(=O)(=O)CCNc1ncccc1CN1CCN(C(=O)CCl)CC1

STU-CHA-464c0256-1
0.225

View
CC(=O)NCCc1c[nH]c2c(CN3CC4CC3CN4C(=O)CCl)cccc12

MAK-UNK-ec98eaf6-47
0.225

View
NS(=O)(=O)c1ccc2cccc(CN3CC4CC3C(c3cccnc3)N4C(=O)CCl)c2c1

MAK-UNK-10799360-14
0.225

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O=C1CC(CN(Cc2cccc(Cl)c2Cl)C(=O)Cc2cncc3ccccc23)CCN1

JUL-TUD-06b2044f-53
0.225

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O=C(Cc1cccc2ccccc12)Nc1c(F)c(F)c(F)c(F)c1F

UNK-UNK-2ede4078-6
0.224

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

MED-COV-4280ac29-8
0.224

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

MIC-UNK-a28eba03-3
0.224

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CNC(=O)c1cc2cccc(CN3CCN(C(=O)CCl)CC3)c2nc1N1CCN(C)CC1

BOG-INS-0b2b845a-1
0.223

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

DAV-CRI-d1e0885a-3
0.222

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NS(=O)(=O)CCNc1ncccc1CN1CC2CC1CN2C(=O)CCl

MAK-UNK-10799360-6
0.222

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NS(=O)(=O)CCc1ccccc1CN1CC2CC1CN2C(=O)CCl

MAK-UNK-bae89c02-4
0.222

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O=C(Cc1cncc2ccccc12)N1CCOc2ccc(Cl)cc21

JOH-UNI-ea1df7a8-1
0.222

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

MIC-UNK-a28eba03-1
0.222

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CNC(=O)c1cc2cccc(CN3CCN(C(=O)CCl)CC3)c2nc1N1CCOCC1

BOG-INS-bdba9cfb-1
0.221

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C=CC(=O)N1CCN(Cc2cccc3c(CCNC(=O)c4ccc[nH]4)c[nH]c23)CC1

JAN-GHE-6413aaf8-1
0.221

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O=C(CCl)N1CCN(Cc2ccccn2)CC1

DRR-IMP-38dce17f-5
0.221

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O=C(CCl)N1CCN(c2c(F)cc(N(C(=O)Cc3c[nH]c4ccccc34)c3ncccn3)cc2F)CC1

NIM-UNI-310206f0-49
0.221

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CC(=O)N1CCC2C(CC(c3cncc4ccccc34)C(=O)N2c2cccc(Cl)c2)C1

MIC-UNK-9582b2c5-2
0.221

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Discussion:

Contributor: Mihaela Smilova, University of Oxford - Thu, 02 Apr 2020 23:58:58 +0000