Molecule Details

DUN-NEW-f8ce3686-1 View Submission
NC(=O)[C@@H]1CN(C2CCOCC2)C[C@H]1c1ccccc1
Molecular Properties
SMILES:
NC(=O)[C@@H]1CN(C2CCOCC2)C[C@H]1c1ccccc1
MW: 274.364
Fraction sp3: 0.56
HBA: 3
HBD: 1
Rotatable Bonds: 3
TPSA: 55.56
cLogP: 1.3663
Covalent Warhead: ✗
Covalent Fragment: ✔️
Source
MolPort: MolPort-047-476-928
Order Status
Ordered: 2020-03-31
Synthesis Location: enamine
Shipped: 2020-05-13

CC(C)N(C)C(=O)C1CCN(C(=O)CCl)CC1

VIR-GIT-7b3d3065-3

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CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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NC(=O)[C@@H]1CN(Cc2cccnc2)C[C@H]1c1ccccc1

DUN-NEW-d8381160-1
0.364

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NC(=O)C1CC2(CCCN(C(=O)CCl)C2)CC1c1ccccc1

MED-COV-4280ac29-27
0.298

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NC(=O)C1CC2(CC3CC2N(C(=O)CCl)C3)CC1c1ccccc1

MAK-UNK-ec98eaf6-12
0.294

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C1CCCN(C2CCOCC2)CC1

JOH-IMS-0f19a540-4
0.288

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C1CCCN(C2CCOCC2)CC1

JOH-IMS-7e73aedd-10
0.288

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CS(=O)(=O)NCC1CCC(C(N)=O)C1c1ccccc1

SCO-VAN-260d9628-2
0.276

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Cn1cc(C(=O)N2C[C@@H](c3ccccc3)[C@@H]3CCCC[C@H]32)cn1

RAI-NOV-2f6a9876-4
0.267

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NCc1cncc(C(=O)N2C[C@@H](c3ccccc3)[C@@H]3CCC[C@@H]32)c1

RAI-NOV-2f6a9876-3
0.264

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NC(=O)C1CC(c2ccnc(Cl)c2NC(=O)CCl)CC1c1ccccc1

MED-COV-4280ac29-20
0.264

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

GIA-UNK-eaadd1d4-1
0.263

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O=C(CCl)N1CCN(C(c2ccccc2)C2CCOCC2)CC1

GIA-UNK-20b63697-2
0.256

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N#CC1CC(F)CN1C(=O)[C@@H]1CCO[C@H]1c1ccccc1

UNK-CYC-68f84b31-2
0.256

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O=C(CCl)N1CC2CC1CN2C(c1ccccc1)C1CCOCC1

MAK-UNK-5d2caa6f-5
0.253

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N[C@H]1CCn2ncc(C(=O)N3C[C@@H](c4ccccc4)[C@@H]4CCC[C@H]43)c2C1

RAI-NOV-2f6a9876-2
0.247

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CCC(=O)NC[C@@H]1C[C@H]1c1ccccc1

ANT-OPE-6a16a9ad-1
0.247

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NC(=O)C1CCN(C(=O)Nc2ccccc2)CC1

AAR-POS-0daf6b7e-32
0.247

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NC(=O)C1CCC(CC(NC(=O)CCl)c2cccc3ccccc23)C1c1ccccc1

MED-COV-4280ac29-9
0.245

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

AAR-POS-d2a4d1df-14
0.243

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O=C(NC(c1ccccc1)C1CCOCC1)c1cncnc1

MAR-TRE-8190bb11-56
0.241

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Nc1ccc(NC(=O)[C@@H]2CCCO[C@@H]2c2ccccc2)cn1

MAR-TRE-f6f5f473-74
0.239

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O=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCOCC1

GIA-UNK-eaadd1d4-3
0.237

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

MED-UNK-28939ac5-1
0.236

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CN(C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1)[C@H]1CCC[C@H]1c1ccccc1

WAR-XCH-b6889685-61
0.236

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NC(=O)[C@H]1CN(Cc2ccncc2)C[C@H]1c1ccsc1

ANN-UNI-26382800-7
0.235

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O=C(Nc1ccccc1)N1CCC(N2Cc3ccccc3C(c3ccccc3)C2)CC1

JAR-IMP-ed466bb3-9
0.234

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O=C(NC(=O)C1CNCC1c1ccccc1)c1cncnc1

MAR-TRE-92684b97-38
0.232

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O=C(Nc1cccc2cnccc12)C1CC1c1ccccc1

UNK-UNK-2ede4078-32
0.230

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O=C(Cc1ccc(Cl)c(Cl)c1)Nc1cnnn1C1CCOCC1

JUL-TUD-06b2044f-68
0.230

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NC(=O)C1CCCC1c1ccccc1CNC(=O)CCl

NIR-THE-99f25457-3
0.226

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CC(C)Cn1cc(NC(=O)N2CCC(c3ccccc3)C2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-34
0.224

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CC(C)Cn1cc(NC(=O)N2CCC(c3ccccc3)C2)c2ccccc2c1=O

MAT-POS-b5746674-101
0.224

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CC(C)Cn1cc(NC(=O)N2CCC(c3ccccc3)C2)c2ccccc2c1=O

LON-WEI-4d77710c-34
0.224

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NS(=O)(=O)c1ccc(N2CCC(N3Cc4ccccc4C(c4ccccc4)C3)CC2)cc1

WAR-XCH-b72a1bbc-13
0.223

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

SAL-INS-1c7a5a55-11
0.222

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

GIA-UNK-d2defdc3-6
0.222

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CNc1ccc(NC(=O)[C@@H]2CCCO[C@@H]2c2ccccc2)cn1

MAR-TRE-04c86cea-79
0.220

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CN(C(=O)C1CCOc2ccccc21)c1nncn1C1CC1

ANT-OPE-3d7cb11b-2
0.220

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NS(=O)(=O)c1ccc(N2CCC(CN3CCC(c4ccccc4)CC3)CC2)cc1

WAR-XCH-b6889685-10
0.218

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O=C(NC1CCCCC1C(=O)N1CCOCC1)c1ccccc1

GIA-UNK-d2defdc3-5
0.218

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NC(=O)[C@H]1CC(Cc2ccccc2)=C[C@H]1c1cccc(Cl)c1

DAR-DIA-43a5904b-7
0.218

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NC(=O)[C@H]1C[C@H](O)C[C@H]1c1csc(-c2csc3ccccc23)c1

MED-UNK-28939ac5-9
0.217

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

JAR-IMP-ed466bb3-7
0.217

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CN(C(=O)C1CC2CC1CN2C(=O)CCl)c1ccccc1

MAK-UNK-3e0761f8-8
0.217

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O=CNc1ccc(C(=O)NC(c2ccccc2)C2CCOCC2)cc1

RED-RED-10c9212c-47
0.216

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COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)CCl)CC2

MAR-TRE-6a44bbf2-99
0.216

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Cc1cc(CN(C)C(=O)N(C2CC2)C2CC(c3ccccc3)CN(S(C)(=O)=O)C2)no1

PET-SGC-2aaf6909-1
0.216

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N#CC(C(=O)CN1CCOCC1)c1ccccc1

MAR-TRE-0fda4e82-37
0.215

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O=C(CC(=O)N1CCOCC1)NCc1ccccc1

GIA-UNK-3f36037a-6
0.215

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O=C(N1Cc2ccccc2[C@H](c2ccccc2)C1)[C@]1(F)CCCOC1

RAI-NOV-2f6a9876-6
0.215

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CS(=O)(=O)N1C2CC(C1c1ccccc1)N(C(=O)CCl)C2

MAK-UNK-df1a028e-7
0.214

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O=C(NCc1cn(C2CCOC2)nn1)c1cncnc1

MAR-TRE-be9ff7d2-60
0.213

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O=C(NCc1ccc(C#Cc2ccccc2)cc1)N1CCOCC1

PAT-GYR-de8eec61-4
0.212

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NC(=O)[C@H]1C[C@H](O)C[C@H]1c1ccsc1-c1ccoc1

MED-UNK-28939ac5-6
0.212

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CN(C)C(=O)c1nn(C2CCOCC2)cc1CNC(=O)c1cncnc1

MAR-TRE-c317dd82-67
0.211

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C=CC(=O)N1CCN(S(C)(=O)=O)CC1c1ccccc1

NAU-LAT-f723e322-4
0.210

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NC(=O)C1CCC(c2nncs2)C1c1ccsc1

SCO-VAN-260d9628-3
0.210

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NC(=O)C1CCN(Cc2nc(O)c3ccccc3n2)CC1

MAR-TRE-f5c2d31c-48
0.209

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CC(NC(=O)CCl)c1ccccc1CNC(=O)N1CCOCC1

TAM-UNI-d1c3dd9f-21
0.209

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O=C(C#Cc1ccc(CNC(=O)N2CCOCC2)cc1)NCc1ccccc1

PAT-GYR-de8eec61-1
0.209

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

GIA-UNK-5ec6c2b8-4
0.208

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O=C(CC(=O)N1CCOCC1)Nc1ccccc1

GIA-UNK-3f36037a-2
0.208

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O=C(CCl)N1Cc2ccccc2C(c2ccccc2)C1

AAR-POS-0daf6b7e-14
0.207

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

MAR-TRE-fffca54f-75
0.207

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CS(=O)(=O)N1CCN(C(=O)CCl)CC1c1ccccc1

DUN-NEW-f8ce3686-22
0.207

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N[C@@H](C(=O)Nc1ccc(N2CCOCC2)nc1)C1CCOCC1

MAR-TRE-9c797165-58
0.207

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O=C(CCl)N1Cc2cc(O)ccc2C(c2ccccc2)C1

MIH-UNI-e573136b-10
0.207

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N#Cc1ccc(C(N)=O)c(CNC(=O)C2CCOCC2)c1

PHI-UNK-c3ab17cb-1
0.207

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O=C(NCc1ccccc1OCCO)C(=O)N[C@H]1C[C@H]1C1CCOCC1

FRA-BIO-8bf1eac9-10
0.206

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

FRA-BIO-8bf1eac9-13
0.206

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O=C(S)C1CCN(Cc2ccccc2)CC1

GIA-UNK-5ec6c2b8-3
0.205

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O=C(CCl)N1CC2CCC(C1)N2C(c1ccccc1)c1ccccc1

GIA-UNK-c4371e97-2
0.205

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Nc1ccc(NC(=O)C2CCOCC2)cn1

MAR-TRE-67513f76-75
0.205

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O=C(Nc1ccccc1)C1CCN(CCCl)CC1

JAG-SYN-9c2cd0bd-9
0.205

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O=C1C(c2ccccc2)OCCN1c1cccnc1

DAR-DIA-fc970077-8
0.205

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NC(=O)C1CCN(C(=O)c2csc(NCc3ccccc3)n2)CC1

MAR-TRE-fd17a9b8-6
0.204

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NS(=O)(=O)c1ccc(N2CCC(CN3CCCC(c4ccccc4)C3)CC2)cc1

WAR-XCH-b72a1bbc-28
0.204

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Nc1cc(N2CCC(N3CCCC(C(=O)N4CCOCC4)C3)CC2)ncn1

MAR-TRE-dab8f6ea-19
0.204

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NC(=O)/C=C/CN1CCC(C(=O)Nc2ccccc2)CC1

BEN-DND-031a96cc-4
0.202

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O=C(Nc1ccccc1)C1CC2CC1CN2C(=O)CCl

MAK-UNK-5d2caa6f-20
0.202

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CC(=O)NCc1cscc1C1CCCC1C(N)=O

WIL-LEE-1f71e281-2
0.202

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NC(=O)[C@H]1C[C@H](O)C[C@H]1c1csc(-c2cccnn2)c1

MED-UNK-28939ac5-3
0.202

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CN(CCC(N)=O)C(=O)C(=O)N1Cc2ccccc2C(c2ccccc2)C1

REN-UFA-aaaed2d6-6
0.202

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O=C(Nc1nncn1C1COC1)[C@@H]1CCOc2ccccc21

ANT-OPE-66a89c65-2
0.202

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O=C1CC(C(=O)N2CCOc3ccc(Cl)cc32)c2ccccc21

NAU-LAT-64bf4c5d-4
0.202

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CCN1CCN(C(=O)Nc2cc(-c3cn(C4CCOCC4)c4ccccc34)ccn2)CC1

ANO-UNK-b6bccdab-1
0.202

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NC(=O)C1CCN(C(=O)c2ccccc2O)CC1

CLI-UNI-032f7715-3
0.200

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O=C(CCl)N1CC2CC1CN2Cc1cnc(Cc2ccccc2)s1

MAK-UNK-ec98eaf6-11
0.200

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O=C(CN1CCN(c2ncccn2)CC1)N1CCOC(c2ccccc2)C1

MAR-TRE-dab8f6ea-15
0.200

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N=C(N)CC[C@H]1CC[C@H](C(N)=O)[C@@H]1c1ccsc1

LIZ-THE-60ec5b32-1
0.200

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O=C1CC(C(c2ccccc2)N2CCN(C(=O)CCl)CC2)CCN1

GIA-UNK-20b63697-9
0.200

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O=C(NC1COCc2ccccc21)[C@@H]1CCNc2cc(Cl)c(Cl)cc21

DAV-ILL-03f0d021-1
0.200

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CN(C(=O)C1CCN(C(=O)CCl)CC1)c1ccccc1

LON-WEI-120e5cf5-5
0.200

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NC(=O)[C@H]1CC(CC2CC2)=C[C@H]1c1cccc(Cl)c1

DAR-DIA-43a5904b-10
0.200

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N#Cc1ccc(CNC(=O)N2CCOCC2)cc1

AAR-POS-d2a4d1df-21
0.200

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O=S1(=O)CCC(N2CCN(S(=O)(=O)c3ccccc3)CC2)CC1

GIA-UNK-eaadd1d4-2
0.200

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NC(=O)C1CCC(CC(NC(=O)CCl)c2cccc3ccccc23)C1c1ccsc1

NIR-THE-99f25457-1
0.200

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NC(=O)C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1Cc1ccccc1

MAR-SOS-c7881798-11
0.198

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

JAR-IMP-ed466bb3-13
0.198

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NC(=O)C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1Cc1ccccc1

MAR-SOS-82e3a7c7-10
0.198

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

DAN-LON-a5fc619e-5
0.198

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Discussion:

Contributor: Duncan Miller, Newcastle University - Fri, 20 Mar 2020 11:03:42 +0000