Molecule Details

NIM-UNI-36e12f95-2 View Submission
CC(=O)N1CCN(Cc2ccccc2)C2NC(=O)N(c3cccnc3)C21
Molecular Properties
SMILES:
CC(=O)N1CCN(Cc2ccccc2)C2NC(=O)N(c3cccnc3)C21
MW: 351.41
Fraction sp3: 0.32
HBA: 4
HBD: 1
Rotatable Bonds: 3
TPSA: 68.78
cLogP: 1.6277
Covalent Warhead: ✗
Covalent Fragment: ✔️
Order Status
Ordered: 2020-06-10
Synthesis Location: wuxi
Shipped: synthesis in progress

O=C(CCl)N1CCN(Cc2cccs2)CC1

LON-WEI-8f408cad-5

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O=C(CCl)N1CCN(Cc2ccsc2)CC1

LON-WEI-8f408cad-7

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O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9

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O=C(CCl)N1CCCC(c2nc3ccccc3s2)C1

AAR-POS-d2a4d1df-30

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1

MED-COV-4280ac29-15

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Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1

AAR-POS-d2a4d1df-24

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O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11

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O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1

MED-COV-4280ac29-31

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CC(=O)N1CCNC2NC(=O)N(c3cccnc3)C21

NIM-UNI-36e12f95-1
0.447

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O=C1C(c2cccc(Cl)c2)N(Cc2ccccc2)CCN1c1cccnc1

ERI-UCB-ce40166b-24
0.374

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CC(=O)CC1CCN(c2cccnc2)C(=O)N1c1cccnc1

EMI-TUK-b780fc43-1
0.341

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CC(=O)CC1CCN(c2cccnc2)C(=O)N1c1cccnc1

EMI-TUK-6c6b371f-1
0.341

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O=c1[nH]c(=O)n(Cc2ccccc2)c2[nH]c(=O)n(-c3cccnc3)c12

NIM-UNI-7f77122c-1
0.333

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O=C(NC1CC1)C1CCN(c2ccccc2)C(=O)N1c1cccnc1

SIM-SYN-a98e6a07-5
0.327

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O=C(CCl)CC1CNC(=O)N1c1cccnc1

NIM-UNI-0ea3b7bf-5
0.322

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O=C(NC1CC1)C1CCCN(c2ccccc2)C(=O)N1c1cccnc1

SIM-SYN-a98e6a07-6
0.317

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CC1C(O)CCCN1Cc1ccccc1

AAR-POS-0daf6b7e-26
0.313

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CC1C(O)CCCN1Cc1ccccc1

MAK-UNK-6435e6c2-9
0.313

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C=CC(=O)N1CC[C@@H](C2CCCCC2)C(=O)N1c1cccnc1

JAN-GHE-d851b096-5
0.309

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CC(=O)N1CCN(Cc2cccs2)C(C2C(O)CCCN2Cc2ccccc2)C1

MAK-UNK-b1d4dcd7-9
0.306

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CC(=O)N1CCN(Cc2cccs2)C2CC(=O)N(c3cnccc3C)C21

DOU-UNK-b5326f8f-8
0.303

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CC(=O)N1CCN(Cc2cccs2)CC1C1C(O)CCCN1Cc1ccccc1

MAK-UNK-b1d4dcd7-10
0.303

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O=C1CN(c2cccnc2)CCN1c1ccccc1

DAR-DIA-fc970077-5
0.295

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

DUN-NEW-d8381160-1
0.292

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CC(=O)N1Cc2ccccc2[C@H](c2ccccc2)[C@H]1Cc1cccnc1

JAV-UNI-4503e1e6-1
0.291

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O=C1N(c2ccccc2)CCN1c1cccnc1

DAR-DIA-fc970077-1
0.286

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O=C(CCl)Nc1nc(=O)n(Cc2ccccc2)cc1-c1cccnc1

MED-COV-4280ac29-28
0.284

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CC(C)C[C@@H]1CN(C(=O)CCl)CCN1Cc1ccccc1

SAD-SAT-c989feaa-4
0.284

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CC(=O)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-2
0.284

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

MAR-TRE-9c797165-66
0.283

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O=C1C(c2ccccc2)CCCN1c1cccnc1

DAR-DIA-fc970077-7
0.280

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O=C(CC1CN(c2ccccc2)C(=O)N1c1cccnc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1

ZAC-MCD-b48cf8fd-1
0.277

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O=C(Nc1ccccc1)C1CCN(C(=O)C(Cl)Cc2cccnc2)CC1

BEN-DND-031a96cc-1
0.276

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O=C1N(c2ccccc2)CCCN1c1cccnc1

DAR-DIA-fc970077-6
0.276

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O=C1N(c2ccccc2)CCCCN1c1cccnc1

DAR-DIA-fc970077-10
0.276

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O=C(c1ccc(COc2nc(=O)c3c([nH]c(=O)n3-c3cccnc3)n2Cc2ccccc2)cc1)N1CCOCC1

NIM-UNI-7f77122c-2
0.276

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O=C(Cc1ccccc1)N(C(=O)NCC1CC1)c1cccnc1

MIC-SGC-657978c3-5
0.276

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CC1C(Oc2ccccn2)CCCN1Cc1ccccc1

MAK-UNK-1bb0b7ee-8
0.276

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O=C1NC(c2cccnc2)CCN1c1ccccc1

DAR-DIA-fc970077-2
0.275

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CN1CCCCCCN(Cc2cccnc2)[C@H]2CCC[C@H]2C1=O

MAT-POS-ea426761-26
0.275

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O=C1N(c2cccnc2)Cc2cc(F)c(Cl)cc2N1c1ccccc1

RAI-NOV-c18e0037-6
0.275

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O=C(S)C1CCN(Cc2ccccc2)CC1

GIA-UNK-5ec6c2b8-3
0.274

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COc1ccc(-c2nc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3o2)cc1

DRA-CSI-0a78d9ba-1
0.274

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O=C(NCC(=O)N1CCN(Cc2ccccc2)CC1)Nc1cccnc1

MAK-UNK-009ebe36-8
0.272

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Cc1cc(=O)[nH]c(CN2C[C@@H]3CC[C@H](C2)N3Cc2ccccc2)n1

JAR-KUA-8c13982c-13
0.270

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C=CC(=O)N1CCN(Cc2cccnc2)CC1

SAD-SAT-b55127ae-4
0.270

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O=C1C(c2ccccc2)C=CCN1c1cccnc1

DAR-DIA-fc970077-12
0.269

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CC1C(OC2CS(=O)(=O)C2)CCCN1Cc1ccccc1

MAK-UNK-1bb0b7ee-11
0.268

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O=C(Cc1ccccc1)N(Cc1cccnc1)C(=O)NCC1CC1

MIC-SGC-657978c3-3
0.267

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CNC(=O)OC1CCN(Cc2ccccc2)CC1

GIA-UNK-595fac82-5
0.267

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O=C1C(c2ccccc2)OCCN1c1cccnc1

DAR-DIA-fc970077-8
0.266

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C=CC(=O)NC(C(=O)NCc1ccccc1)c1cccnc1

NIM-UNI-bb9030bf-1
0.265

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CC1C(Oc2ccccc2NC(=O)C2CCN(C(=O)CCl)CC2)CCCN1Cc1ccccc1

MAK-UNK-a7992eb3-5
0.265

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O=C(CCl)c1cccc2c1n(-c1cccnc1)c(=O)n2-c1ccccc1

NIM-UNI-0ea3b7bf-4
0.265

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CC(=O)N[C@H](C(=O)NCC#CBr)[C@H](C)OC1CCCN(Cc2ccccc2)C1C

MAK-UNK-1bb0b7ee-13
0.263

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CC(=O)NC(Cc1ccc(OC2CCCN(Cc3ccccc3)C2C)cc1)C(=O)NCC#CBr

MAK-UNK-a7992eb3-26
0.263

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O=C(Nc1cncc2ccccc12)C1CCN(Cc2ccccc2)c2ccc(Cl)cc21

RAL-THA-8416115c-1
0.263

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O=c1n(-c2ccccc2)ccn1-c1cccnc1

DAR-DIA-fc970077-3
0.262

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Cc1ccncc1NC(=O)C1CCN(Cc2cccc(Cl)c2)CC1

SAD-SAT-7d5528d9-7
0.262

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Cc1cc(N2CCC(C)N(Cc3ccccc3)CC2)n2ncnc2n1

WIL-UNI-d4749f31-8
0.262

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O=C1C(c2cccc(Cl)c2)N(CC2CCCCC2)CCN1c1cccnc1

ERI-UCB-ce40166b-22
0.261

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O=C(NCCc1nc2ccccc2c(=O)[nH]1)C(c1cccnc1)N1CCCC1

MAR-TRE-c8530538-10
0.261

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CC(=O)N1CCC(C(=O)N2CCC(Cc3ccccc3)CC2)CC1

AAR-POS-fca48359-5
0.261

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O=C(c1cnccn1)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-11
0.260

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O=c1c2ncccc2n(Cc2ccccc2)c(=O)n1Cc1cccnc1

MAR-TRE-04c86cea-50
0.260

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O=C(NCC1CC1)N(Cc1cccnc1)C(=O)c1ccccc1

MIC-SGC-657978c3-4
0.260

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C=CC(=O)NC(C(=O)NCC1CCCC1=O)c1cccnc1

NIM-UNI-bb9030bf-12
0.260

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CC(=O)N1CCN(C(c2cccs2)C2C(O)CCCN2Cc2ccccc2)CC1

MAK-UNK-b1d4dcd7-6
0.259

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COc1cc(Cl)c(Cl)cc1CN1CCC(Cc2cccnc2)C1=O

JUL-TUD-06b2044f-78
0.259

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CC(=O)c1ccc(Cc2ccc(Br)cc2)c2[nH]c(=O)n(-c3cccnc3)c12

NIM-UNI-36e12f95-4
0.259

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O=C(C1C(O)CCCN1Cc1ccccc1)N1CCN(Cc2cccs2)CC1

MAK-UNK-b1d4dcd7-5
0.259

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COc1ccc(NC(=O)C[C@@H]2NC(=O)N(Cc3ccccc3)C2=O)cn1

MAR-TRE-3e4e6814-74
0.259

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Cc1cc(CN(CC2C(O)CCCN2Cc2ccccc2)C(=O)CCl)no1

MAK-UNK-987948f6-1
0.259

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C=CC(=O)N1CCN(Cc2ccccc2)CC1

SAD-SAT-1f400d17-1
0.259

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O=C(CCl)N1CCN(Cc2cccnc2)CC1

DRR-IMP-38dce17f-4
0.258

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O=C1N[C@@H](c2cccc(Cl)c2)C(=O)N1c1cccnc1

PET-UNK-4dc48bbe-7
0.258

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O=C(Cc1ccccc1)N(C(=O)NC1CC1)c1cccnc1

MIC-SGC-657978c3-7
0.258

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O=C(CC1CCC(S(=O)(=O)NCCc2ccccc2)CC1)Nc1cccnc1

MAK-UNK-b2c98f02-9
0.257

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N#Cc1cccc(N2CCN(C(=O)CCl)C(c3cccnc3)C2=O)c1

MIC-UNK-df342a3f-1
0.257

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CC(=O)NC(C(=O)N1CCCC1C(=O)Nc1cccnc1)c1ccccc1

MAR-TRE-2fd8122f-16
0.257

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O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1Cc1cccnc1

MIH-UNI-e573136b-3
0.257

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CC(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

EDJ-MED-2791eece-2
0.257

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O=C(C1CN(c2ccccc2)C(=O)N(c2cccnc2)C1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1

KEN-MCD-4729dc98-1
0.257

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O=C(CCl)N1CC2CC1CC2c1nc(-c2cccnc2)nc2ccccc12

MAK-UNK-5d2caa6f-11
0.257

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CC(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

EDJ-MED-b774e9fe-1
0.257

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O=C1N[C@@H](c2ccc(Cl)cc2)C(=O)N1c1cccnc1

PET-UNK-4dc48bbe-9
0.255

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O=C1CC(c2cccnc2)CCN1c1ccccc1

DAR-DIA-fc970077-4
0.255

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O=C1CN(c2ccccc2)CCCN1c1cccnc1

DAR-DIA-fc970077-11
0.255

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CC(=O)c1ccc(Br)c2[nH]c(=O)n(-c3cccnc3)c12

NIM-UNI-36e12f95-3
0.255

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O=C(C[C@@H]1NC(=O)N(C2CCCCC2)C1=O)Nc1cccnc1

MAR-TRE-b77b7921-53
0.255

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

MAR-SOS-c7881798-11
0.255

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

MAR-SOS-82e3a7c7-10
0.255

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O=C(CC1NC(=O)N(C2CCCCC2)C1=O)Nc1cccnc1

KEI-TRE-d5e2018a-77
0.255

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O=C(CCl)N1CC2CC1CN2Cc1cnc(Cc2ccccc2)s1

MAK-UNK-ec98eaf6-11
0.255

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O=C(Cc1ccccc1)Nc1cccnc1

SAN-PRS-52b81272-2
0.253

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O=C1c2ccc(Cl)cc2C(=O)N1c1cccnc1

MAR-TRE-74c6519b-18
0.253

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O=C(C[C@H]1NC(=O)c2ccccc21)Nc1cccnc1

MAR-TRE-74c6519b-54
0.253

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O=C(Cc1ccccc1)N(Cc1cccnc1)C(=O)NC1CC1

MIC-SGC-657978c3-1
0.253

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CC(=O)c1ccc(C#N)c2[nH]c(=O)n(-c3cccnc3)c12

NIM-UNI-36e12f95-5
0.253

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CC(=O)N(C(=O)N1CCN(c2ccccc2)CC1)c1cnccc1C

SEL-UNI-8426c22c-4
0.253

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O=C(Nc1ccccc1)C1CCN(C(=O)C2OC2c2cccnc2)CC1

BEN-DND-031a96cc-3
0.252

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O=C(Nc1cccnc1)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1

MAR-TRE-04c86cea-46
0.252

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COc1ccc(CN2CC(C(=O)Nc3cccnc3)CC2=O)cc1

MAR-TRE-2fd8122f-64
0.252

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Cc1ccncc1C1C(=O)N(c2cccc(C#N)c2)CCN1C(=O)CCl

MIC-UNK-df342a3f-2
0.252

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COc1ccc(-c2nc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3o2)c(Br)c1

DRA-CSI-0a78d9ba-5
0.252

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CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC1CCNC1=O)C(=O)Nc1cncc2ccccc12

JAN-GHE-f375bf5b-1
0.252

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)C1CCN(c2ccccc2)C1

ALP-POS-e980f4ea-31
0.252

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

MAR-TRE-9c797165-7
0.250

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Discussion:

Contributor: Nimesh Mistry, University of Leeds - Thu, 19 Mar 2020 09:24:45 +0000