Molecule Details

MAR-TRE-fffca54f-59 View Submission
O=C(O)CCCN1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1
Molecular Properties
SMILES:
O=C(O)CCCN1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1
MW: 388.16
Fraction sp3: 0.43
HBA: 4
HBD: 1
Rotatable Bonds: 8
TPSA: 62.66
cLogP: 4.17
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-2361100171
MolPort: MolPort-020-006-033

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

GIA-UNK-7337c2f3-1
0.258

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CC(=O)N1CCN(C(=O)C(F)c2ccccn2)CC1

JON-UIO-066ce08b-1
0.247

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O=C(Nc1ccccc1)C1CCN(CCCl)CC1

JAG-SYN-9c2cd0bd-9
0.242

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CN1CCN(C(=O)CCC(=O)O)c2cccnc21

MAR-TRE-67513f76-39
0.234

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O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1

MAR-TRE-fffca54f-92
0.233

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O=C(CSc1ccccn1)C(O)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-43
0.232

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O=C(NC(c1cccc(Cl)c1)c1ccccn1)c1cncnc1

MAR-TRE-92684b97-16
0.231

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COc1ccc2nnc(CC(=O)NC(C(=O)N3CCCC3)c3ccccn3)n2c1

ALP-POS-c0ee8219-10
0.231

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O=C(NCCN1CCN(c2ccccc2)CC1)NCc1ccccn1

TRI-UNI-97428359-1
0.229

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CNC(=O)OC1CCN(Cc2ccccc2)CC1

GIA-UNK-595fac82-5
0.226

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O=C(CSc1ccccn1)N(c1ccnc(=O)[nH]1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-59
0.225

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c1ccc(OC2CCN(Cc3ccsc3)CC2)nc1

MAK-UNK-a7992eb3-16
0.224

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O=C(NC(c1ccccc1)c1ccccn1)c1cncnc1

MAR-TRE-9d18ae8c-67
0.224

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CCOC(=O)C1CCN(CCCOc2ccccc2C#N)CC1

MAR-TRE-a3327163-44
0.224

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

RED-RED-10c9212c-13
0.223

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O=C(CCl)N1CCN([C@H](c2ccc(Cl)cc2)c2cccc(Cl)c2)CC1

MED-COV-4280ac29-18
0.222

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O=C(NCc1ccccc1Cl)C1CCN(CCc2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-99
0.222

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COc1ccc(C2CC2C(F)c2ccccn2)cc1OC

JON-UNI-93996c9d-11
0.222

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CC(C)(C)c1cccc(C(NC(=O)C2CCN(C(=O)CCl)CC2)c2ccc(Cl)cc2)c1

SAD-SAT-29425be4-25
0.221

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O=C(CCl)N1CCN(Cc2ccccn2)CC1

DRR-IMP-38dce17f-5
0.220

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cc(OCCCN3CCCC3)ccc12

MAT-POS-90fd5f68-16
0.220

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O=C(O)[C@@H]1CCCN1C(=O)CC(CNC(=O)[C@@H]1CSCN1)c1ccc(Cl)cc1

AAR-POS-fca48359-7
0.219

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O=C(O)[C@@H]1CCCN1C(=O)C[C@@H](CNC(=O)[C@@H]1CSCN1)c1ccc(Cl)cc1

FAR-UNI-736b943a-4
0.219

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COc1cc2nnc(CC(=O)NC(C(=O)N3CCCC3)c3ccccn3)n2cc1OC

ALP-POS-c0ee8219-6
0.218

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O=C(CSc1ccccn1)N(c1c[nH]cn1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-8
0.218

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OC(CNc1nc(Cl)cc2ccccc12)c1ccc(Cl)cc1

UNK-UNK-2ede4078-95
0.218

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O=C(CCl)N1CC2CC1CN2[C@H](c1ccc(Cl)cc1)c1cccc(Cl)c1

MAK-UNK-ec98eaf6-6
0.217

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COCN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-45
0.217

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CN1[C@H]2CC[C@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2

MAR-TRE-fffca54f-75
0.216

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O=C(S)C1CCN(Cc2ccccc2)CC1

GIA-UNK-5ec6c2b8-3
0.216

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COC(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-46
0.216

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Cc1ccc(CN2CCC(C(=O)Nc3nnc(-c4ccccn4)o3)CC2)cc1

DRA-CSI-0a78d9ba-13
0.216

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O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)C1(O)COC1

NJA-MAN-b8640440-29
0.215

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O=C(Nc1ccccc1)C1CCN(C(=O)C(Cl)c2cccnc2)CC1

BEN-DND-031a96cc-2
0.215

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O=C(Nc1cccnc1)N(CN1CCC(O)CC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-3
0.214

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O=C(NC1CCN(Cc2ccc(Cl)cc2)CC1)Nn1cnc2ccccc21

KRI-MAR-d2e3ef86-2
0.214

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Cn1ccnc1C(NC(=O)c1cncnc1)c1ccc(Cl)cc1

MAR-TRE-66ac689e-56
0.214

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Cl[Au+]=c1n(CCc2ccccn2)ccn1CCc1ccccn1

MAR-TRE-d3c2bf0e-62
0.213

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O[C@@H](CNc1ccccn1)c1ccccc1

SRE-UNK-d6ec0668-1
0.213

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O[C@H](CNc1ccccn1)c1ccccc1

SRE-UNK-f31cebfc-1
0.213

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cc(OCCN3CCCC3)ccc12

MAT-POS-90fd5f68-14
0.213

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O=C(CSc1ccccn1)N(OCCO)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-13
0.212

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O=C(Nc1cccnc1)C(c1ccccc1)N1CCS(=O)(=O)CC1

MAR-TRE-2fd8122f-90
0.212

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COc1ccccc1C1=NN(C(=O)CCC(=O)O)C(c2cccc(Cl)c2)C1

UNK-UNK-2ede4078-58
0.211

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CC1CCN(CN(C(=O)Nc2cccnc2)c2cccc(Cl)c2)CC1

JOR-UNI-2fc98d0b-14
0.211

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O=C(Nc1cccnc1)N(CCN1CCC(O)CC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-13
0.211

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O=C(CN1CCC(c2c[nH]c3ncccc23)CC1)NCc1ccccn1

MAR-TRE-3159af1a-20
0.211

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O=C(NC(CCc1ccccc1)c1ccccn1)c1cncnc1

MAR-TRE-9d18ae8c-50
0.210

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Cc1ccc(N2CCN(CCNC(=O)NCc3ccccn3)CC2)cc1

TRI-UNI-97428359-2
0.209

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O=C(CCl)N1CCN(c2ccccn2)CC1

SAD-SAT-5b1897b2-3
0.209

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Cn1ncc2c(=O)[nH]c(CN3CCCC(C(=O)c4ccccn4)C3)nc21

MAR-TRE-c8530538-95
0.208

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CC(NC(=O)C1CCN(CCc2c[nH]c3ncccc23)CC1)c1ccccc1

MAR-TRE-3159af1a-24
0.208

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NN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-41
0.208

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O=C(NC(c1ccc(F)cc1)c1ccccn1)c1cncnc1

MAR-TRE-92684b97-15
0.208

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O=C(CSc1ccccn1)C(C1CCS(=O)(=O)C1)n1cccn1

NJA-MAN-00c90aa2-16
0.208

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

DAN-LON-a5fc619e-5
0.208

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Cn1c([C@@H](NC(=O)Cc2ccncc2)c2ccc(Cl)cc2)nc2ccccc21

BAR-COM-655b106d-4
0.207

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CC1CCN(CCN(C(=O)Nc2cccnc2)c2cccc(Cl)c2)CC1

JOR-UNI-2fc98d0b-15
0.207

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COc1cc2nnn(CC(=O)NC(C(=O)N3CCCC3)c3ccccn3)c2cc1OC

ALP-POS-182116e9-2
0.207

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O=C(NC(CCO)c1ccc(Cl)cc1)c1cncnc1

MAR-TRE-66ac689e-49
0.206

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N#Cc1ccccc1COC(=O)c1ccccn1

MAR-TRE-14ce9fd6-87
0.206

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O=C(NC(Cc1ccccn1)c1ccccn1)c1cncnc1

MAR-TRE-4f781e27-44
0.206

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O=C(CCl)N1CC2CCC(C1)N2C(c1ccccc1)c1cc(Cl)cc(Cl)c1

GIA-UNK-c4371e97-1
0.206

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O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)C1(CO)CC1

NJA-MAN-b8640440-21
0.206

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O=C(CN1CCC=C(Cl)C1)Nc1cncc2ccccc12

NAU-LAT-2fed8305-3
0.206

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CC(C(=O)Nc1cccc(NC2CCCC2)c1)c1cnccn1

BAR-COM-4e090d3a-20
0.206

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CCCCC(C(=O)Nn1nncc1C1CC1)c1cccc(Cl)c1

JAN-GHE-f4ca5a00-20
0.205

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O=C(O)CCCNC(=O)N[C@H]1CCCN(c2cccnc2)C1=O

MAR-TRE-9c797165-7
0.205

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O=C(Cc1nnc2ccc(O)cn12)NC(C(=O)N1CCCC1)c1ccccn1

ALP-POS-c0ee8219-2
0.205

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CC(=O)N[C@H](C(=O)NCC#CBr)[C@@H](C)OC1CCN(Cc2ccsc2)CC1

MAK-UNK-a7992eb3-14
0.205

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O=C(Cn1c(=O)n(Cc2ccccn2)c(=O)c2ncccc21)Nc1ccc(Cl)cc1

MAR-TRE-d0525fbf-62
0.205

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COC(OC)C(=O)N1CCN(Cc2cccc(Cl)c2)CC1

JOH-UNI-0e1753c1-1
0.204

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O=C(CSc1ccccn1)C(CO)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-44
0.204

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Cc1ccc(C(NC(=O)c2cncnc2)c2ccccn2)cc1

MAR-TRE-9d18ae8c-41
0.204

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COC(=O)C(c1ccccc1Cl)N1CCC(S)/C(=C/C(=O)O)C1

JOH-UNI-591f77bd-1
0.204

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

LON-WEI-b2874fec-16
0.204

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CNS(=O)(=O)C(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-49
0.204

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COC(C)(C)N(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-35
0.204

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CN1CCOC(C(NC(=O)c2cncnc2)c2ccc(Cl)cc2)C1

MAR-TRE-799db12b-8
0.204

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COC(=O)C(c1ccccc1Cl)N1CCC(S)/C(=C\C(=O)O)C1

JOH-UNI-a5c0a47e-3
0.204

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)[C@@H](CCc2ccccc2O)C1

SAL-INS-1ea6d4ee-4
0.204

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O=C(NCCN1CCN(c2ccc(C(F)(F)F)cc2)CC1)NCc1ccccn1

TRI-UNI-97428359-3
0.204

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O=C(c1ccccc1)N1C[C@@H](CNCc2c[nH]cn2)N2CC[C@H]1C2

FRA-BIO-8bf1eac9-13
0.204

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CS(=O)(=O)NC[C@@H](C(=O)N1CCc2ccncc21)c1ccc(Cl)cc1

DAN-RED-da448e80-10
0.204

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O=C(Cn1nnc2c1CCNC2)NC(C(=O)N1CCCC1)c1ccccn1

ALP-POS-c0ee8219-14
0.203

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CC(C)Cn1cc(NC(=O)NCCCN2CCC(C)CC2)c2ccccc2c1=O

LON-WEI-4d77710c-60
0.203

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CC(C)Cn1cc(NC(=O)NCCCN2CCC(C)CC2)c2ccccc2c1=O

MAT-POS-2492181e-6
0.203

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CC(C)Cn1cc(NC(=O)NCCCN2CCC(C)CC2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-60
0.203

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O=C(Nc1cncc2cnccc12)C1CCN(Cc2c(F)cc(Cl)cc2Cl)C1

JUL-TUD-06b2044f-47
0.203

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O=C(Nc1ccccc1)C1CCN(CB(O)O)CC1

JAG-SYN-9c2cd0bd-14
0.202

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O=C(CCl)N1CCN(C(c2ccccc2)c2cc(Cl)cc(Cl)c2)CC1

GIA-UNK-4de5abb1-1
0.202

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COc1ccnc(C(F)C2CCN(C(C)=O)CC2)c1

JON-UNI-bb9dc649-13
0.202

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O=C(CCl)N1CC2CCC(C1)N2C(c1ccccc1)c1cccc(Cl)c1

GIA-UNK-c4371e97-3
0.202

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O=C(CSc1ccccn1)N(CC1(O)CC1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-17
0.202

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COC1(N(C(=O)CSc2ccccn2)C2CCS(=O)(=O)C2)CC1

NJA-MAN-b8640440-23
0.202

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CN(N(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1)S(C)(=O)=O

NJA-MAN-b8640440-50
0.202

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O=C(Nc1cccnc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1

MAR-TRE-04c86cea-17
0.202

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CN1CCN(CCC(=O)Nc2cccnc2CNC(=O)NCC2CC2)CC1

SIM-DEM-2843056b-7
0.202

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C[C@@H](NC(=O)Cn1c(=O)n(-c2ccccc2)c2ncccc21)c1ccccn1

MAR-TRE-b77b7921-100
0.202

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O=C(N[C@@H](C(=O)Nc1cncc2ccccc12)c1ccc(Cl)cc1)[C@@H]1CC[C@H](C(=O)N2CCCC2)O1

PET-UNK-ac320b15-1
0.202

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Sat, 27 Jun 2020 14:49:17 +0000