Molecule Details

SAL-INS-3161d1be-4 View Submission
OC1CCC(Cc2csc3c(CCc4ncc[nH]4)c[nH]c23)CC1
Molecular Properties
SMILES:
OC1CCC(Cc2csc3c(CCc4ncc[nH]4)c[nH]c23)CC1
MW: 329.469
Fraction sp3: 0.5
HBA: 3
HBD: 3
Rotatable Bonds: 5
TPSA: 64.7
cLogP: 3.8313
Covalent Warhead: ✗
Covalent Fragment: ✗

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

AAR-POS-d2a4d1df-2

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OC1CCN(Cc2ccsc2)CC1

AAR-POS-d2a4d1df-7

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O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11

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O=C(Cc1sc2cc(CCc3ncc[nH]3)[nH]c2c1CC1CCC(O)CC1)Nc1cnc[nH]1

SAL-INS-cba98abe-5
0.352

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O=C(Cc1cnc[nH]1)Nc1sc2cc(CCc3ncc[nH]3)[nH]c2c1CC1CCC(O)CC1

SAL-INS-cba98abe-4
0.346

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O=C(Nc1cnc[nH]1)Nc1sc2cc(CCc3ncc[nH]3)[nH]c2c1CC1CCC(O)CC1

SAL-INS-cba98abe-1
0.327

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O=C(Cc1cc2[nH]cc(CCc3ncc[nH]3)c2s1)Nc1c[nH]cn1

SAL-INS-cba98abe-6
0.323

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O=C(Nc1ccncn1)Nc1sc2cc(CCc3ncc[nH]3)[nH]c2c1CC1CCC(O)CC1

SAL-INS-3161d1be-1
0.315

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O=C(Cc1c[nH]cn1)Nc1cc2[nH]cc(CCc3ncc[nH]3)c2s1

SAL-INS-cba98abe-7
0.309

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O=C(Nc1c[nH]cn1)Nc1cc2[nH]cc(CCc3ncc[nH]3)c2s1

SAL-INS-cba98abe-2
0.306

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O=C(Nc1ccncn1)Nc1cc2[nH]cc(CCc3ncc[nH]3)c2s1

SAL-INS-3161d1be-2
0.294

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O=C(Cc1sc2cc[nH]c2c1CC1CCC(O)CC1)Nc1c[nH]cn1

SAL-INS-cba98abe-9
0.275

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O=C(Cc1c[nH]cn1)Nc1sc2cc[nH]c2c1CC1CCC(O)CC1

SAL-INS-cba98abe-8
0.272

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O=C(Nc1c[nH]cn1)Nc1sc2cc[nH]c2c1CC1CCC(O)CC1

SAL-INS-cba98abe-3
0.250

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O=C(Nc1ccncn1)Nc1sc2cc[nH]c2c1CC1CCC(O)CC1

SAL-INS-3161d1be-3
0.243

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NC1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1

NIC-BIO-25446079-2
0.221

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

MAR-TRE-3159af1a-24
0.212

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

MAR-TRE-3159af1a-84
0.210

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CC(=O)NCCc1c[nH]c2c(CN3CCC(O)CC3)cc(F)cc12

SAM-UNK-903735bd-1
0.204

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COc1ccnc(CC2CCN(C(C)=O)CC2)c1OC

JON-UNI-bb9dc649-9
0.198

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O=C(NCc1cccs1)C1CCN(CCc2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-75
0.195

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COc1cc(CNC(=O)Cc2ncc[nH]2)c2ccccc2n1

BAR-COM-4e090d3a-22
0.194

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CC(=O)NCCc1c[nH]c2c(CC3CCN(C(=O)CCl)CC3)cc(F)cc12

NIR-THE-0d6461ce-2
0.193

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CC(=O)NCCc1c[nH]c2c(CN3CCC(O)CC3)cccc12

DUN-NEW-f8ce3686-11
0.192

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CNC1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1

NIC-BIO-25446079-4
0.192

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O=C(NCc1ccccc1F)C1CCN(CCc2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-44
0.191

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CC1C(C(=O)O)CCCN1C(=O)Cc1c[nH]c2ncccc12

MAR-TRE-3159af1a-37
0.190

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CC(=O)NCCc1c[nH]c2c(NCc3ncccn3)cc(F)cc12

GAB-REV-4a4e2ff3-21
0.189

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CCc1cc(CC2CCCCC2)c2[nH]cc(CN(C)C)c2c1

DAR-DIA-eace69ff-29
0.188

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CN1CCN(C(=O)Cc2c[nH]c3ncccc23)C(N2CCC(O)CC2)C1

SAD-SAT-f25ee457-10
0.188

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CNC(=O)C1CN(C)CCN1C(=O)Cc1c[nH]c2ncccc12

NIC-BIO-ec630548-3
0.187

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CCNc1nscc1CN1CCC(O)CC1

PET-SGC-39d74636-1
0.187

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CC1CN(C)CCN1C(=O)Cc1c[nH]c2ncccc12

NIC-BIO-29f4a211-1
0.186

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O=C(Cc1c[nH]c2ncccc12)N1CCN2CCC2C1

SAD-SAT-f25ee457-5
0.186

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CN1CCN(C(=O)Cc2c[nH]c3nccc(NC(=O)NC4CCCCC4)c23)CC1

DAR-DIA-03336633-12
0.186

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CC(NCc1c[nH]c2nccnc12)c1cc(F)ccc1N1CCC(O)CC1

RED-RED-10c9212c-52
0.186

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CC(=O)NCCc1c[nH]c2c(C(C)NC3COCC3O)cc(F)cc12

MAK-UNK-be5ffcbc-5
0.185

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O=C(CCc1ncc[nH]1)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-90036822-82
0.185

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O=C(NCc1cc(F)cc(F)c1)C1CCN(CCc2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-1
0.184

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

MAR-TRE-3159af1a-99
0.184

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Cc1cncc(N(Cc2ncc[nH]2)C(=O)Cn2c(-c3scnc3C)nc3ccccc32)c1

BAR-COM-4e090d3a-32
0.184

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C[C@H](CC1CCC(O)CC1)c1ccc2c(c1)OCO2

JOH-IMS-0f19a540-14
0.183

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CCCc1c[nH]c2c(OC3CCN(C(C)=O)CC3)cc(F)cc12

BEN-VAN-d8fd1356-27
0.183

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NS(=O)(=O)c1ccc2scc(CN3CCC(O)CC3)c2c1

TRY-UNI-1fd04853-4
0.182

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O=C(NCc1cccc(F)c1)C1CCN(CCc2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-21
0.181

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Clc1scc(CN2CCC(c3ccn[nH]3)CC2)c1Cl

RED-RED-10c9212c-16
0.181

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CC1CN(C(=O)Cc2c[nH]c3ncccc23)CC(C(=O)O)O1

MAR-TRE-3159af1a-40
0.179

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O=C(O)C1CN(C(=O)Cc2c[nH]c3ncccc23)CCO1

MAR-TRE-3159af1a-90
0.179

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CN1CCN(C(=O)Cc2c[nH]c3ncccc23)C(C(=O)O)C1

NIC-BIO-ec630548-2
0.179

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CCc1c[nH]c2c(OC3CCN(C(C)=O)CC3)cc(F)cc12

BEN-VAN-d8fd1356-25
0.178

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Cc1cnc(N)c(CN2CCC(O)CC2)c1

MAR-UNI-9d4da90d-5
0.178

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CN1CCN(C(=O)Cc2c[nH]c3ncccc23)C(C(N)=O)C1

NIC-BIO-ec630548-4
0.178

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CCc1cnc2[nH]cc(CCNC(=O)C3CCOCC3)c2c1

ROM-UNK-ef52a3c9-3
0.178

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CC1CCN(C(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)CC1

MAR-TRE-3e4e6814-20
0.178

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CCC(C)SSc1ncc[nH]1

JOH-UNI-163e1b3e-1
0.177

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CN(C)Cc1c[nH]c2c(C3=CC=CC3)cc(F)cc12

DAR-DIA-eace69ff-33
0.177

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O=C(c1cnccn1)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-11
0.177

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CN1CCN(C(=O)Cc2c[nH]c3ncccc23)C(Cc2ccccc2)C1

NIC-BIO-f814dd3d-1
0.177

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CC(=O)NCCc1c[nH]c2c(C(C)NC(=O)CCl)cc(F)cc12

JOK-SYG-b7365cd7-1
0.176

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Cc1cccc(CN2CCN(c3nc(CC(=O)NCN4CCC(O)CC4)cs3)CC2)c1

MAK-UNK-e4a48a85-17
0.176

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O=C(Nc1cncc2ccccc12)C1CCN(Cc2ncc[nH]2)c2ccc(Cl)cc21

RAL-THA-8416115c-5
0.176

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CC(=O)NC=Cc1c[nH]c2c(CN3CCC(O)CC3)cc(F)cc12

SAM-UNK-83e03154-1
0.176

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CN1CCN(C(=O)Cc2c[nH]c3ncccc23)C(C(=O)NCCc2c[nH]c3ccc(F)cc23)C1

MAK-UNK-10572812-6
0.176

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CN(C)Cc1c[nH]c2c(N3CCCCCC3)cc(CF)cc12

DAR-DIA-eace69ff-22
0.175

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CCc1c[nH]c2c(CN3CCN(C(C)=O)CC3)cc(F)cc12

BEN-VAN-d8fd1356-21
0.175

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O=C(Cc1c[nH]c2ncccc12)N1CCC(N2CCCS2(=O)=O)CC1

SWA-SYN-d2e6fa14-9
0.174

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O=C(Cc1c[nH]c2ncccc12)N1CCC(N2CCCS2(=O)=O)CC1

SWA-SYN-6423ea73-10
0.174

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O=C(Cc1c[nH]c2ncccc12)N1CCS(=O)(=O)CC1

IND-SYN-3aa4e743-1
0.173

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CN1CCN(C(=O)Cc2c[nH]c3ncncc23)CC1

SID-ELM-1f105489-1
0.173

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O=C(Cc1c[nH]c2ncccc12)N1CCS(=O)(=O)CC1

IND-SYN-6c8299e8-5
0.173

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

SIM-DEM-2843056b-7
0.173

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NC(=O)[C@H]1C[C@H](O)C[C@H]1c1csc(-c2cc3cc[nH]c3cn2)c1

MED-UNK-28939ac5-11
0.173

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O=C(CC1CCCCC1)Nc1cncc2[nH]ccc12

SID-ELM-2583a2cd-1
0.172

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CC(=O)N1CCN(Cc2cc(F)cc3c(C(F)(F)F)c[nH]c23)CC1

BEN-VAN-d8fd1356-24
0.172

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CCCCc1nc(CN(C)Cc2cccc3ncccc23)c[nH]1

MAT-POS-ea426761-73
0.171

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CC(=O)NCCc1c[nH]c2c(CN3CCOCC3)cc(F)cc12

MAK-UNK-be5ffcbc-4
0.171

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

MAR-TRE-3159af1a-20
0.171

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O=C(c1cc[nH]c1)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-10
0.170

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FC(F)(F)c1ccc(Cc2c[nH]c3ncccc23)cc1

JON-UNI-57097b3f-2
0.170

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CCc1cc(NC2CCCCC2)c2[nH]cc(CN(C)C)c2c1

DAR-DIA-eace69ff-24
0.170

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CCC(=O)N1CCN(Cc2cc(F)cc3c(CC)c[nH]c23)CC1

BEN-VAN-d8fd1356-22
0.170

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CCC1CN(C)CCN1C(=O)Cc1c[nH]c2ncccc12

NIC-BIO-29f4a211-2
0.170

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CN1CCN(C(=O)Cc2c[nH]c3ncccc23)C(CO)C1

NIC-BIO-ec630548-1
0.170

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O=C(CCC1CC(F)C(=O)N1)Cc1c[nH]c2ncncc12

LEO-EVO-0d2ed6fc-1
0.170

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NC(=O)NCCc1c[nH]c2c(CCN3CCCOCC3)cc(F)cc12

ORN-MSD-5b974918-1
0.170

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O=C(c1cc[nH]n1)N1CCC[C@H](n2c(=O)n(CC3CC3)c3cccnc32)C1

MAR-TRE-d0525fbf-85
0.169

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N=C(S)c1ncc[nH]1

AAR-POS-5507155c-4
0.169

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CN(C)Cc1c[nH]c2c(-c3ccccc3)cc(F)cc12

DAR-DIA-eace69ff-32
0.168

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Cc1cnc2[nH]cc(CCNC(=O)c3cncnc3)c2c1

MAR-TRE-4f781e27-81
0.168

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O=C(CC1CCCCC1)Nc1c(F)ncc2[nH]ccc12

SID-ELM-b654bfa2-11
0.168

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O=C(CC1CCCCC1)Nc1c(Cl)ncc2[nH]ccc12

SID-ELM-8b394441-21
0.168

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NC(=O)[C@H]1C[C@H](O)C[C@H]1c1csc(-c2ccncn2)c1

MED-UNK-28939ac5-5
0.168

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CC1C(=O)NCCN1C(=O)CCCc1c[nH]c2ccccc12

RED-RED-10c9212c-42
0.168

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NC(=O)C1CCN(C(=O)c2csc(NCc3ccccc3Cl)n2)CC1

MAR-TRE-fd17a9b8-3
0.168

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COC1CCN(Cc2cc(F)cc3c(CNC(C)=O)c[nH]c23)CC1

SCO-VAN-260d9628-6
0.168

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CC(=O)NCCc1c[nH]c2c(CC3CC4CC3CN4C(=O)CCl)cc(F)cc12

MAK-UNK-ec98eaf6-33
0.168

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CC(=O)NCCc1c[nH]c2c(Cc3nc4ccccc4[nH]3)cc(F)cc12

GAB-REV-4a4e2ff3-3
0.168

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CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12

TOM-OIS-cbf37265-1
0.168

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CCc1cc(Cl)nc(Cl)c1C1=CN(CN2CCCC2=O)[C@H](c2ncc[nH]2)C=C1

BEN-VAN-5787f7d3-2
0.168

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O=C(Cc1ncc[nH]1)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-90036822-31
0.168

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NCCc1cc(CC2CC2)cc2c(C3CCC(N)CC3O)cc(C3CN=CN3)cc12

VIC-UNK-3519edcd-1
0.167

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NCCNC(=O)C1CCCN(C(=O)Cc2c[nH]c3ncccc23)C1

MAR-TRE-3159af1a-70
0.167

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CC(NC(=O)CCl)C1=CC(Cl)=CC2CC=NC12

DAV-CRI-eab5efcb-6
0.167

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Discussion:

Contributor: Sally McGrath, Institute of Cancer Research (formerly) - Thu, 19 Mar 2020 14:56:21 +0000