Molecule Details

O=C1Nc2ccc(-c3ccc(Cl)cc3)cc2C(=O)N2CCN(C(=O)c3ccccc3)C[C@H]12
Ugi Check Availability on Manifold
Molecular Properties
SMILES:
O=C1Nc2ccc(-c3ccc(Cl)cc3)cc2C(=O)N2CCN(C(=O)c3ccccc3)C[C@H]12
MW: 445.12
Fraction sp3: 0.16
HBA: 3
HBD: 1
Rotatable Bonds: 2
TPSA: 69.72
cLogP: 3.93
Covalent Warhead:
Covalent Fragment:
Source
Mcule: MCULE-1813712120
MolPort: MolPort-001-754-830

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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O=C1Nc2ccc(-c3ccc4c(c3)OCO4)cc2C(=O)N2CCN(C(=O)NC3CCCCC3)C[C@H]12

BRU-UNI-248b30bc-7
0.420

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O=C(c1ccccc1)N1CCC(Nc2ccccc2)C1

ZAC-WAB-0847d168-1
0.337

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O=C(S)C1CCN(C(=O)c2ccccc2)CC1

GIA-UNK-5ec6c2b8-1
0.279

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O=C(CCl)N1CCN(C(=O)c2ccccc2)CC1

MAK-UNK-987948f6-2
0.279

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O=C(SCF)C1CCN(C(=O)c2ccccc2)CC1

GIA-UNK-995df016-10
0.269

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O=C(c1ccccc1)N1CCN(C(=O)c2cc(=O)[nH]c3ccccc23)CC1

BEN-DND-7e92b6ca-6
0.257

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CNC(=O)OC1CCN(C(=O)c2ccccc2)CC1

GIA-UNK-595fac82-2
0.255

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Cc1ccncc1NC(=O)CN1CCN(C(=O)c2ccccc2)CC1

BEN-DND-6de5dfa0-2
0.255

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Cc1ccncc1NC(=O)CN1CCN(C(=O)c2ccccc2)CC1

BEN-DND-09b88bf4-1
0.255

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O=C(c1ccccc1)N1CCN(C(=O)C2CCOCC2)CC1

GIA-UNK-eaadd1d4-1
0.253

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CNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

MAT-POS-acfe5bae-2
0.236

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CNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-015fb6b4-2
0.236

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O=C(CCl)NCC(=O)C1CCCN1C(=O)c1ccccc1

GIA-UNK-d2defdc3-7
0.235

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O=C(c1ccccc1)N(C1CCC(O)CC1)S(=O)(=O)c1ccc(Cl)cc1

WAR-XCH-72a8c209-7
0.235

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O=C(C(=O)N1Cc2ccccc2C(c2ccccc2)C1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1

JAR-IMP-ed466bb3-4
0.233

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CC1CN(C(=O)c2cc(=O)[nH]c3ccccc23)CCN1c1cccc(Cl)c1

MAT-POS-54c4bf04-4
0.233

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O=C(C1CCCN1C(=O)c1ccccc1)N1CCOCC1

GIA-UNK-d2defdc3-6
0.232

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O=C(Nc1nnc(-c2ccc(Br)s2)s1)C1CCN(C(=O)c2ccccc2)CC1

DRA-CSI-3ab97369-13
0.232

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O=C(Nc1nnc(-c2ccc(Br)s2)s1)C1CCN(C(=O)c2ccccc2)CC1

DRA-CSI-13f611db-1
0.232

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O=C(CCNS(=O)(=O)/C=C/c1ccccc1)N1CCN(C(=O)c2ccccc2)CC1

TAT-ENA-80bfd3e5-11
0.231

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)C(c2ccc(Cl)cc2)C1

DAN-LON-a5fc619e-6
0.231

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Cc1ccc(C(=O)N2CCN(C(=O)CCl)C(CC(=N)N)C2)cc1

SEL-UNI-cd366922-1
0.231

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CN(C)c1nc(NC(=O)C2CCN(C(=O)c3ccccc3)CC2)nc2[nH]cnc12

DRA-CSI-7ec17797-3
0.231

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O=CN1CCC(OC(=O)c2c[nH]nc2-c2ccc(Cl)cc2)CC1

RED-RED-10c9212c-13
0.226

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O=C1Nc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)N1

ROB-UNI-322e8f70-1
0.226

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COc1cncc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12

CAR-INS-33b3c115-4
0.226

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COc1ccc(-c2nc3ccc(NC(=O)C4CCN(C(=O)c5ccccc5)CC4)cc3o2)cc1

DRA-CSI-7ec17797-1
0.226

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O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2cnccc12

CAR-INS-33b3c115-3
0.225

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O=C(CSC1=NCCS1)c1cc(Cl)ccc1Cl

LON-WEI-ff7b210a-11
0.224

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CC(=O)N1CCN(CC(=O)N(C(=O)[C@H]2CCOc3ccc(Cl)cc32)c2cncc3ccccc23)CC1

VLA-UCB-05e51b3f-7
0.224

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CC(=O)N1CCN(CC(=O)N(C(=O)[C@@H]2CCOc3ccc(Cl)cc32)c2cncc3ccccc23)CC1

VLA-UCB-50c39ae8-4
0.224

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C=CC(=O)N1CCN(C(=O)c2cccc(Cl)c2)CC1

MED-COV-4280ac29-14
0.223

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O=C(CCl)N1CCN(C(=O)c2cccc(Cl)c2)CC1

MAK-UNK-6ca90168-15
0.223

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O=C(CCl)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1

GIA-UNK-7337c2f3-1
0.222

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O=C(c1cncc2ccccc12)N1CCN(c2cc(Cl)ccc2Cl)C(=O)C1

MIC-UNK-b9827f26-3
0.220

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O=C1CC(Oc2cc(Cl)cc(-c3ccc4c(c3)C(=O)C(=O)N4)c2)N1

NAU-LAT-b0463c38-5
0.220

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O=C(c1cc(=O)[nH]c2ccc(Cl)cc12)N1CCN(S(=O)(=O)c2ccccc2)CC1

MAT-POS-590ac91e-58
0.219

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C[C@@]1(c2cccc(C(=O)N3CCC[C@H](c4n[nH]c(-c5ccccc5)n4)C3)c2)NC(=O)NC1=O

VLA-UNK-c3e99b7a-8
0.219

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O=C(Nc1nnc(-c2ccccn2)o1)C1CCN(C(=O)c2ccc(F)cc2)CC1

DRA-CSI-7ec17797-7
0.218

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O=C(Nc1ccc(Cl)cc1)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O

LON-WEI-b2874fec-16
0.218

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O=C(c1cncc2ccccc12)N1CCN(c2cccc(Cl)c2)C(=O)C1

ERI-UCB-d6de1f3c-2
0.217

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O=[N+]([O-])c1ccc(-n2nc(-c3ccccc3)cc2-c2ccc(Cl)cc2)c([N+](=O)[O-])c1

VID-DNY-1d288c6c-2
0.216

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CC1CCCN(C(=O)Cn2nc3c(-c4nc(-c5ccc(Cl)cc5)no4)cccn3c2=O)C1

KOV-VNK-5e1a909f-47
0.215

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CNC(=O)CN1CC(OC)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(F)c2C1=O

DAR-DIA-9f765dc6-13
0.215

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CNC(=O)CN1C[C@](OC)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(F)c2C1=O

DAR-DIA-9f765dc6-14
0.215

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CNC(=O)CN1C[C@@](OC)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(F)c2C1=O

DAR-DIA-9f765dc6-15
0.215

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CNC(=O)CN1CC(OC)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-015fb6b4-1
0.215

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O=C1NC(=O)C(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

DAR-DIA-70d163b2-2
0.214

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O=C(c1cc(=O)[nH]c2ccccc12)N1CCC(Nc2cccc(Cl)c2)CC1

NAU-LAT-56d5284e-3
0.214

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O=C1Nc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)O1

VLA-UNK-f49ebb87-1
0.214

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CC(C)C[C@@H]1CN(C(=O)CCl)CCN1C(=O)c1cccc(Cl)c1

SAD-SAT-c989feaa-10
0.213

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CNC(=O)CN1C[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(F)c2C1=O

DAR-DIA-9f765dc6-8
0.213

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CNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(F)c2C1=O

DAR-DIA-9f765dc6-7
0.213

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CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(F)c2C1=O

DAR-DIA-9f765dc6-9
0.213

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CNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)c(F)cc2C1=O

EDJ-MED-015fb6b4-3
0.213

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O=C(c1cncc2ccccc12)N1CCN(c2cc(Cl)cc(Cl)c2)C(=O)C1

MIC-UNK-b9827f26-2
0.212

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O=C1CC(O)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2N1

MAT-POS-c7771779-1
0.212

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Cc1cc(N2CCC(C(=O)N3CCCC3)CC2)n2nc(C)c(-c3ccc(Cl)cc3)c2n1

MAT-POS-ea426761-91
0.212

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O=C(Nc1cccnc1)c1cc(Cl)ccc1-c1ccccc1

CHR-SOS-7098f804-14
0.212

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O=C(Nc1cncc2ccccc12)C1CN(CC2CC2)C(=O)c2ccc(Cl)cc21

EDJ-MED-eb111c00-3
0.211

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NS(=O)(=O)c1ccc(C(=O)N2Cc3ccccc3C(c3ccccc3)C2)cc1

JAR-IMP-ed466bb3-13
0.211

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N#CC1(CS(=O)(=O)N2CC(C(=O)Nc3cncc4ccccc34)c3cc(Cl)ccc3C2=O)CC1

ALP-POS-c56c1477-3
0.211

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CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-eb111c00-1
0.210

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CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

MIC-UNK-91acba05-2
0.210

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CC1NC(=O)c2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

MAT-POS-22e8b45a-4
0.210

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O=C(NCCN1CCN(C(=O)CCl)CC1)c1ccccc1

STE-KUL-2e0d2e88-1
0.210

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CN(CC(=O)C1CCCN1C(=O)c1ccccc1)C(=O)CCl

GIA-UNK-d2defdc3-9
0.210

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CS(=O)(=O)CCN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

ALP-POS-b3e0acc5-1
0.209

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O=C(c1cccnc1)N1CCN(Cc2cc(Cl)c(Cl)cc2F)CC1

JUL-TUD-06b2044f-126
0.209

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O=C(CCl)N1CCN(Cc2ccc(Br)s2)C(c2ccccc2)C1

SAL-INS-1c7a5a55-11
0.209

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O=C(CCl)N1CCCC(n2cc(-c3ccc(Cl)cc3)nn2)C1

STE-KUL-2e0d2e88-5
0.209

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O=C1CC[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1

MAR-TRE-fffca54f-28
0.209

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Cc1ccc(Cl)cc1N1CCN(C(=O)c2cncc3ccccc23)CC1=O

MIC-UNK-b9827f26-5
0.208

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CNC(=O)CN1C(=O)c2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1=O

DAR-DIA-70d163b2-1
0.208

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O=C(CCl)N1Cc2ccccc2C(c2ccccc2)C1

AAR-POS-0daf6b7e-14
0.208

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O=C(CCl)N1N=C(c2ccc(Cl)cc2)CC1c1ccco1

NIM-UNI-13494739-12
0.208

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CCc1ccc2c(c1)c(CN(C)C)cn2C(=O)c1ccccc1

DAR-DIA-eace69ff-20
0.208

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O=C(NC1CCN(C(=O)CCl)CC1NCc1ccccc1)c1ccccc1

SIM-SYN-7db9eb24-1
0.207

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O=C1CCc2cc(C(=O)N3CCC(C4CCNC4)CC3)ccc2N1

LON-WEI-b2874fec-4
0.207

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O=C1Nc2cnccc2C1N1CCN(C(=O)Nc2ccccc2)CC1

ANU-UNK-2781581f-3
0.207

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O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2cccc(Cl)c2)C(=O)C1

ERI-UCB-d6de1f3c-1
0.207

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O=C(CCl)N1CCN(Cc2ccc(Cl)cc2)CC1

MAK-UNK-7c9d1431-29
0.207

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CNS(=O)(=O)N1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

MAT-POS-acfe5bae-3
0.206

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CS(=O)(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-eb111c00-4
0.206

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Cc1ccc(-c2ccc(C(=O)N3CC[C@H](N)C3)c(F)c2)cc1

RED-RED-10c9212c-20
0.206

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O=C(c1ccccc1)N1CCN(C(=O)c2nn(-c3ccccc3C(F)(F)F)cc2O)CC1

LON-WEI-ff7b210a-9
0.205

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CC1CN(C(=O)N2Cc3ccccc3C(c3ccccc3)C2)CCO1

JAR-IMP-ed466bb3-7
0.205

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O=C(CC1(CC(=O)NC2CC2)C(=O)Nc2ccccc21)Nc1cccc(Cl)c1

MIC-UNK-10ba69b4-1
0.205

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O=C(Nc1nnc(-c2ccccn2)o1)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1

DRA-CSI-7ec17797-6
0.205

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CCC(=O)N1N=C(c2c(O)[nH]c(=O)n(-c3ccc(Cl)cc3)c2=O)CC1c1ccccc1

MAT-POS-b5746674-92
0.205

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COc1ccc(Cl)cc1N1CCN(C(=O)c2cncc3ccccc23)CC1=O

MIC-UNK-b9827f26-4
0.205

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CNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(Cl)c2C1=O

DAR-DIA-9f765dc6-10
0.205

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CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(Cl)c2C1=O

DAR-DIA-9f765dc6-11
0.205

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CNC(=O)CN1C[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(Cl)c2C1=O

DAR-DIA-9f765dc6-12
0.205

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COc1ccc(Cl)cc1N1CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)CC1C(F)(F)F

DAR-DIA-1a77c53a-20
0.205

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C=CC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1

SAD-SAT-1f400d17-6
0.204

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O=C(c1cc(=O)cc[nH]1)N1CCN(c2cccc(Cl)c2)CC1

MAT-POS-8fd29122-2
0.204

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O=C1NCCC1=CC(=O)N1Cc2ccccc2[C@H](c2cccc(Cl)c2)C1

RAI-NOV-a7d52b4a-1
0.203

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COC1(C(=O)Nc2cncc3ccccc23)CC(=O)Nc2ccc(Cl)cc21

MAT-POS-c7771779-2
0.203

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COC1(C(=O)Nc2cncc3ccccc23)CC(=O)Nc2ccc(Cl)cc21

MAT-POS-89e65850-1
0.203

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Discussion: