Molecule Details

MAR-TRE-4b834d9a-86 View Submission
Cc1cn2cc(NC(=O)N3CCC[C@@H](C(=O)O)C3)ccc2n1
Molecular Properties
SMILES:
Cc1cn2cc(NC(=O)N3CCC[C@@H](C(=O)O)C3)ccc2n1
MW: 302.14
Fraction sp3: 0.4
HBA: 4
HBD: 2
Rotatable Bonds: 2
TPSA: 86.94
cLogP: 1.97
Covalent Warhead: ✗
Covalent Fragment: ✗

Cc1nc2ccc(NC(=O)N3CCC[C@@H](C(=O)O)C3)cn2n1

MAR-TRE-4b834d9a-88
0.618

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Cc1cn2cc(NC(=O)CC[C@H]3CCNC3)ccc2n1

MAR-TRE-3e4e6814-88
0.451

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Cc1c(Cl)cncc1NC(=O)N1CC[C@@H](C(=O)O)C1

MAR-TRE-67513f76-65
0.326

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NC(=O)c1ccc(NC(=O)N2CCC[C@@H](c3cc(F)ccc3F)C2)cc1F

DAV-UNK-d94803a2-5
0.270

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O=C(Nc1cccnc1)N1CC[C@@H](Br)C1

JOH-IMS-62aeb97d-3
0.259

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O=C(Nc1cccnc1)[C@H]1CCCN(C(=O)CCc2c[nH]c3ccccc23)C1

MAR-TRE-f6f5f473-6
0.254

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O=C(C1CCCN(c2ccncc2)C1)N1CCCCC1

GIA-UNK-30c7cb75-4
0.250

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

AAR-POS-0daf6b7e-32
0.241

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Cc1nc2ccc(NC(=O)c3cc[nH]c(=O)c3)cn2n1

COM-UCB-1ef4e90e-21
0.240

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Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccnc3)C2)cc1

MAR-TRE-f6f5f473-23
0.238

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O=C(O)C1CCCN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)C1

MAR-TRE-3159af1a-80
0.235

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Cc1cccc(NC(=O)C(C#N)C(=O)C2CCC2)c1

JOH-UNI-c7afdb96-7
0.233

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CCn1cnc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccnc3)C2)c1

MAR-TRE-d0525fbf-54
0.231

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CC(C)CC(=O)Nc1ccc(N2CCC(C(=O)NC3CCCCC3)CC2)nc1

MAR-TRE-f6f5f473-76
0.231

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O=C(Nc1cnn(C2COC2)c1)N1CCCCNC(=O)C(F)(F)C1

RIC-ARG-a8e88843-8
0.231

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COc1ccccc1N1CCN(CC[C@H]2CN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC[C@H]2CC(=O)O)CC1

BRU-UNI-248b30bc-40
0.230

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COc1ccc(NC(=O)N2CCC(Cc3ccccc3)CC2)cc1

DRA-CSI-47e38074-6
0.229

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Cc1cccc(NC(=O)C(C#N)C(=O)C2CCCC2)c1

JOH-UNI-c7afdb96-6
0.228

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O=C(C1CCCN(c2ccncc2)C1)N1CCOCC1

GIA-UNK-30c7cb75-5
0.228

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NC(=O)C1CCCN(C(=O)CCl)C1

SAD-SAT-65574d3f-6
0.228

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Cc1cc(C)c(S(=O)(=O)N2CCCC2C(=O)Nc2ccc3[nH]c(=O)sc3c2)c(C)c1

RED-RED-10c9212c-48
0.225

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O=C(NC(=O)C1CCCN(C(=O)C2CCNCC2)C1)c1cncnc1

MAR-TRE-a9136c7b-44
0.224

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CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1CCCC1C(=O)O

AAR-POS-fca48359-3
0.223

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CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O

DAV-UNI-bdcebb58-1
0.223

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CN1CCN(C(=O)Nc2ccccc2)CC1

AAR-POS-0daf6b7e-44
0.222

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O=C(C1CCN(c2ccncc2)CC1)N1CCCCC1

GIA-UNK-30c7cb75-1
0.221

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CN1CCN(C(=O)Nc2cccnc2)CC1

ALE-HEI-f28a35b5-16
0.221

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

MAR-TRE-04c86cea-46
0.220

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CC(C)c1nnc2ccc(NC(=O)[C@@H](C)C(=O)O)cn12

MAR-TRE-9c797165-98
0.220

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O=C(Nc1cccnc1)C1CCCN(c2cc(=O)[nH]cn2)C1

MAR-TRE-2fd8122f-8
0.219

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C[C@@H](O[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C(=O)N1CCC[C@H](C(N)=O)C1

KAD-UNI-8a629cb0-30
0.219

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O=C(CCl)N1CCCC(c2nc3ccccc3o2)C1

IND-SYN-6c8299e8-1
0.219

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Cn1cncc1CNC(=O)N1CCC[C@@H](F)C1

RAF-POL-950dada1-5
0.217

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Cc1ccc(NC(=O)C2CCN(C(=O)CCl)CC2)nc1

MAK-UNK-c97f7c8f-1
0.217

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O=C(CC1NC(=O)c2ccccc21)Nc1ccc(-c2cn3c(n2)CCCC3)cc1

COM-UCB-8c7d23dc-4
0.217

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Cc1nnc2ccc(N3CCCC(C(=O)N4CCC(C(N)=O)CC4)C3)nn12

MAR-TRE-fd17a9b8-11
0.217

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CNc1nc(C)cc(N2CCC(N3CCCC(C(=O)N4CCOCC4)C3)CC2)n1

MAR-TRE-dab8f6ea-11
0.216

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CNc1ccnc(N2CCC(N3CCCC(C(=O)N4CCOCC4)C3)CC2)n1

MAR-TRE-dab8f6ea-12
0.216

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O=C(C1CCCN(c2ccncc2)C1)N1CCS(=O)(=O)CC1

GIA-UNK-30c7cb75-6
0.215

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

MAR-TRE-04c86cea-35
0.214

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NC(=O)[C@H]1CCCN(C(=O)CO[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)C1

CHO-MSK-5891c1ff-4
0.213

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CC(=O)Nc1cnccc1CC1CCCN(C(=O)NC2CCCCC2)C1

MAK-UNK-f2409524-28
0.213

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CCn1nccc1NC(=O)N1CCCCCO1

RAF-POL-8f876833-1
0.213

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CCn1nccc1NC(=O)N1CCCCCO1

RAF-POL-950dada1-4
0.213

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CCn1nccc1NC(=O)N1CCCCCO1

RAF-POL-950dada1-6
0.213

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CC(=O)OC(=O)n1nccc1NC(=O)N1CCCCCO1

EMM-WAB-00d33046-2
0.212

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O=C(Nc1cccnc1)C1CCCN(S(=O)(=O)c2cccnc2)C1

MAR-TRE-2fd8122f-13
0.212

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O=C(C(F)Cl)N1CCCC(c2nc3ccccc3s2)C1

JOO-IND-b13e14cc-2
0.212

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O=C(Nc1cccnc1)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1

MAR-TRE-04c86cea-49
0.212

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CCOC(=O)C1CCCN(CC(=O)Nc2cccnc2)C1

MAR-TRE-2fd8122f-30
0.212

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C[C@@H]1CN(C(=O)Nc2cnnn2C2CC2)Cc2ccccc2O1

JAG-UCB-c61058a9-33
0.212

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Cc1cccc(NC(=O)C(C#N)C(=O)C2CC2)c1

JOH-UNI-c7afdb96-8
0.211

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

LON-WEI-5e7d1b3e-34
0.211

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

MAT-POS-b5746674-101
0.211

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

LON-WEI-4d77710c-34
0.211

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Cc1cn2ccc(C(=O)Nc3nc(-c4cnn(C)c4)cs3)cc2n1

WIL-UNI-d4749f31-3
0.211

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

ALP-POS-c0ee8219-6
0.211

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CC#CC(=O)N1CCCC(c2nc3ccccc3s2)C1

JOO-IND-b13e14cc-3
0.210

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Cc1cnc2c(c1)N(C(=O)Nc1ccccc1)N(C(=O)NC1CC1)C2

ASH-UNK-40b46b30-12
0.210

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CC(=O)c1ccc(NC(=O)C2CCN(C(=O)CCl)CC2)cc1

LON-WEI-120e5cf5-10
0.209

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CC(=O)Nc1ccc(C2CCN(C(=O)CCl)CO2)cc1

NIM-UNI-43fe0159-7
0.209

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O=C(Nc1ccc(F)c(Cl)c1)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-9
0.208

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O=C(O)C1CCN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)C1

MAR-TRE-3159af1a-54
0.208

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C[C@H](N[C@@H](CCc1ccccc1)C(=O)OCS)C(=O)N1CCC[C@H]1C(=O)O

DAV-UNI-bdcebb58-4
0.208

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

MAR-TRE-3159af1a-70
0.207

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O=C(Nc1cccnc1)N1CCNCC1

JOH-IMS-62aeb97d-4
0.207

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O=C(O)[C@@H]1[C@H]2CC[C@@H](O2)[C@@H]1C(=O)Nc1cccnc1

MAR-TRE-9c797165-80
0.207

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Nc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)cn1

MAR-TRE-3e4e6814-23
0.206

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CC(C)N1CCN(C(=O)CCl)C[C@@H]1CC(=O)Nc1cccnc1

THO-SYG-f9b2970d-2
0.206

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O=C(CSc1ncccn1)N1CCCC(C(=O)N2CCOCC2)C1

MAR-TRE-dab8f6ea-47
0.206

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

BEN-DND-031a96cc-2
0.206

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CCc1cc(NCC2CN(C(C)=O)CCO2)nc(N2CCCCC2)n1

MAR-TRE-dab8f6ea-43
0.206

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CCOC(=O)[C@@H]1CCCN(C(=O)Cn2c(=O)c(=O)n(C)c3ncccc32)C1

MAR-TRE-d0525fbf-100
0.205

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

MAR-TRE-67513f76-86
0.204

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O=C(CCl)N1CCCC(c2nc3ccccc3s2)C1

AAR-POS-d2a4d1df-30
0.204

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O=C(CCl)N1CCCC(c2nc3ccccc3s2)C1

TAT-ENA-80bfd3e5-13
0.204

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CC(C)c1nnc2ccc(NC(=O)NCCC(=O)O)cn12

MAR-TRE-67513f76-88
0.204

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

MAR-TRE-04c86cea-17
0.204

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O=C(NCc1cccc(NC(=O)N2CCCC2)c1)c1cncnc1

MAR-TRE-799db12b-14
0.204

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CN(Cc1ccccc1)C1CCCN(C(=O)Cn2nc3ccccc3n2)C1

MAT-POS-ea426761-98
0.204

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CC1CCCN(C(=O)C(NC(=O)c2cncnc2)c2cnn(C)c2)C1

MAR-TRE-66ac689e-60
0.204

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

MAR-TRE-2fd8122f-16
0.204

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COc1ccccc1OC1CCCN(C(=O)c2c(C)c(=O)[nH]c3ccccc23)C1

MAT-POS-590ac91e-44
0.204

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Cc1nccc(N2CCC3(CC2)CN(C(=O)C(C)N2CCCC2=O)CCO3)n1

MAR-TRE-dab8f6ea-35
0.204

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CC(=O)Nc1cccc(N2CCC(O)C2)c1

MAK-UNK-c8c8f7e2-27
0.202

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O=C(O)CCC(=O)Nc1ccc(N2CCCCC2)c(C(=O)O)c1

WEI-UNI-64684f14-3
0.202

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CC1CN(C(=O)CCl)CCN1Cc1ccc(Br)s1

JOH-UNI-27ac80fd-28
0.202

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CC(=O)N1CCC[C@H]1C(=O)Nc1ccc(N)nc1

MAR-TRE-9c797165-84
0.202

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O=C(Nc1ccc(N2CCNC2=O)cc1)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-4
0.202

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O=C(Nc1nccc(N2CCCC(O)C2)n1)c1cncnc1

MAR-TRE-e82e6c98-24
0.202

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Cc1ccc(Nc2ccccc2C(=O)N2CCC(C3CCNC3)CC2)cc1

LON-WEI-b2874fec-2
0.202

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Cc1ccc(NC(=O)C(CCO)n2cc(S(C)(=O)=O)c3cc(C(=O)O)ccc32)cc1

JPB-FNM-d51b4696-1
0.202

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

ALP-POS-c0ee8219-10
0.202

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Cc1nc(CCNC(=O)C2CCCN(c3ccccn3)C2)cc(=O)[nH]1

MAR-TRE-c8530538-59
0.202

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COCc1nc2c(NC(=O)C3CCCCC3)cccn2n1

MAR-TRE-04c86cea-82
0.200

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CC(Nc1ccc2c(c1)OCCn1cc(N3C(=O)OCC3C(F)F)nc1-2)C(N)=O

MAR-UCB-195bc32d-50
0.200

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CNC(=O)OC1CCN(C(=O)N2CCCCC2)CC1

GIA-UNK-595fac82-1
0.200

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Cc1cc(C)nc(NC2CCN(C(=O)CCl)CC2)n1

GIA-UNK-a79af1bc-1
0.200

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O=C(Nc1ccccc1)N1CCN(S(=O)(=O)F)CC1

SAD-SAT-2fd372d1-8
0.200

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Cc1ccncc1NC(=O)Cc1cc(N2CCCCC2)cc(C2(F)CC2)c1

DAR-DIA-0cde14eb-18
0.200

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Tue, 30 Jun 2020 13:19:33 +0000