Molecule Details

MAR-TRE-dab8f6ea-18 View Submission
Nc1ncc2c(n1)C1(CCCN(CC(=O)N3CCOCC3)C1)CC2
Molecular Properties
SMILES:
Nc1ncc2c(n1)C1(CCCN(CC(=O)N3CCOCC3)C1)CC2
MW: 331.2
Fraction sp3: 0.71
HBA: 6
HBD: 1
Rotatable Bonds: 2
TPSA: 84.58
cLogP: 0.2
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-7127358666
MolPort: MolPort-046-571-578

aniline

Cc1ncc2c(n1)C1(CCCN(CC(=O)N3CCOCC3)C1)CC2

MAR-TRE-dab8f6ea-20
0.734

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CN(C)c1ncc2c(n1)C1(CCCN(CC(=O)N3CCOCC3)C1)CC2

MAR-TRE-dab8f6ea-16
0.716

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O=C(CN1CCCC2(CCc3cnc(-c4ccccc4)nc32)C1)N1CCOCC1

MAR-TRE-dab8f6ea-5
0.674

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CC1CN(C(=O)CN2CCCC3(CCc4cnc(-c5ccccc5)nc43)C2)CC(C)O1

MAR-TRE-dab8f6ea-46
0.470

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O=C(Nc1ccn(CC(=O)N2CCOCC2)n1)c1cncnc1

MAR-TRE-c317dd82-13
0.287

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Cc1nc(C2CCCN(CC(=O)N3CCOCC3)C2)cc(N2CCCC2)n1

MAR-TRE-dab8f6ea-33
0.287

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O=C(Cn1c(=O)n(-c2ccc(F)cc2)c2ncccc21)N1CCOCC1

MAR-TRE-7f7bb9f0-65
0.279

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Cc1nnc2c(=O)n(CC(=O)N3CCOCC3)c3cccnc3n12

MAR-TRE-7f7bb9f0-29
0.267

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O=C(Nc1cnn(CC(=O)N2CCOCC2)c1)c1cncnc1

MAR-TRE-c317dd82-7
0.255

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CC(=O)NCCc1cn(CC(=O)N2CCOCC2)c2ccccc12

DUN-NEW-f8ce3686-13
0.255

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O=C(Nc1ccc2c(ccn2CC(=O)N2CCOCC2)c1)c1cncnc1

MAR-TRE-c317dd82-45
0.255

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O=C(CCl)N1CCOCC1

MAK-UNK-f983951f-21
0.253

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CN(C)c1ncc(CN2CCC(CCC(=O)N3CCOCC3)CC2)cn1

MAR-TRE-dab8f6ea-37
0.252

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CSc1ncc(CN2CCCC(CCC(=O)N3CCOCC3)C2)cn1

MAR-TRE-dab8f6ea-26
0.252

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O=C(Nc1ccc(CC(=O)N2CCOCC2)cc1)c1cncnc1

MAR-TRE-8190bb11-7
0.250

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

MAR-TRE-dab8f6ea-19
0.245

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O=C(CSc1ncnc2sc3c(c12)CCCC3)N1CCOCC1

MAR-TRE-f5c2d31c-64
0.245

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

GIA-UNK-3f36037a-2
0.244

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CSc1ncc(CN2CCC(CCC(=O)N3CCOCC3)CC2)cn1

MAR-TRE-dab8f6ea-41
0.243

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NC1(C(=O)Nc2ccc(N3CCOCC3)nc2)CC1

MAR-TRE-9c797165-69
0.242

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O=C(CC(=O)N1CCOCC1)NC1CCCCC1

GIA-UNK-3f36037a-1
0.241

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O=C(Cc1cncnc1)CN1CCOCC1

MAK-UNK-748f8b7a-11
0.241

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CC(=O)NCCc1cn(CC(=O)N2CCOCC2)c2ccc(C#N)cc12

ROB-UNI-b2e39629-12
0.239

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O=C(CN1N=C(c2ccc(F)cc2)Cn2c(cc3ccccc32)C1=O)N1CCOCC1

DAV-UNK-d94803a2-1
0.237

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O=C(C1CCCN(c2ccncc2)C1)N1CCOCC1

GIA-UNK-30c7cb75-5
0.237

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

GIA-UNK-3f36037a-6
0.237

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O=C(CCl)N1CCN(S(=O)(=O)c2ccsc2)[C@H](C(=O)N2CCOCC2)C1

DAN-MCD-3ec20f87-1
0.236

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

MAR-TRE-dab8f6ea-12
0.235

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CC(=O)NCCc1cn(CC(=O)N2CCOCC2)c2ccc(Cl)cc12

ROB-UNI-b2e39629-11
0.234

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CCc1nccc(CN2CCC(C(=O)N3CCOCC3)CC2)n1

MAR-TRE-dab8f6ea-45
0.233

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N#Cc1nc(N)ncc1S(=O)(=O)C1CCN(C(=O)CCl)CC1

SAD-SAT-89668ff1-9
0.233

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O=C(CF)N1CCN(CN2CCCOCC2)CC1

JOH-UNI-27ac80fd-2
0.231

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Cc1nccc(N2CCCn3nc(CCC(=O)N4CCOCC4)cc3C2)n1

MAR-TRE-dab8f6ea-42
0.231

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COc1cnc(CNC(=O)N2CCOCC2)c(CN2CCN(C(=O)CCl)CC2)c1

DAR-DIA-fb20be43-18
0.230

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

GIA-UNK-d2defdc3-6
0.229

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O=C(C1CCCN(c2nccc(-c3cccnc3)n2)C1)N1CCOCC1

MAR-TRE-dab8f6ea-25
0.228

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O=C(CCl)c1ccc(N2CCCOCC2)cn1

JOH-UNI-abdb2f0c-3
0.227

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N#Cc1ccc(CNC(=O)N2CCOCC2)nc1

PET-SGC-cb83a00c-1
0.227

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O=C(CNC(=O)N1CCN(C(=O)Nc2cccc(Cl)c2)CC1)N1CCOCC1

LUI-IND-a1be81af-2
0.226

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O=C(NCc1cn2cccnc2n1)C1CNCC(C(=O)N2CCOCC2)C1

MAR-TRE-dab8f6ea-7
0.226

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

GIA-UNK-d2defdc3-5
0.225

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CC1CCc2c(sc3ncnc(SCC(=O)N4CCOCC4)c23)C1

MAR-TRE-f5c2d31c-53
0.225

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

AAR-POS-d2a4d1df-21
0.223

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

MAR-TRE-0fda4e82-37
0.223

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CC(NC(=O)c1cncnc1)C(=O)N1CCOCC1

MAR-TRE-c317dd82-96
0.221

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

MAR-TRE-dab8f6ea-15
0.220

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Nc1nc[nH]c(=O)c1CCN1CCCOCC1

MAK-UNK-9955b1f3-16
0.220

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O=C(COCC1CCCN1CC(=O)N1CCOCC1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1

SCO-CSI-e56d7cb6-1
0.220

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Nc1ccnc(N2CCC3(CC2)CN(C(=O)Cc2cccs2)CCO3)n1

MAR-TRE-dab8f6ea-4
0.219

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N#Cc1cnc(CNC(=O)N2CCOCC2)c(CN2CCN(C(=O)CCl)CC2)c1

DAR-DIA-fb20be43-17
0.219

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Cc1ccncc1NC(=O)CN1CCOCC1

BEN-DND-93268d01-10
0.219

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Nc1ccccc1C(=O)Nc1ccc(N2CCOCC2)nc1

MAR-TRE-4b834d9a-64
0.218

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O=C(CCl)N1Cc2ccccc2[C@H](c2cc(F)cnc2CNC(=O)N2CCOCC2)C1

DAR-DIA-caba39e3-13
0.218

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O=C(CCl)N1CCN(CN2CCCOCC2)CC1

JOH-UNI-27ac80fd-4
0.217

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O=C(C1CNCC(C(=O)N2CCC(c3ccncn3)CC2)C1)N1CCOCC1

MAR-TRE-dab8f6ea-14
0.217

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O=C(c1ccc(-c2cncnc2)o1)N1CCOCC1

MAR-TRE-dab8f6ea-29
0.216

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CC(C)CN1C(=O)[C@@H](CC(=O)N2CCOCC2)Sc2ncccc21

MAR-TRE-7f7bb9f0-80
0.216

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CC(=O)c1cnc(N2CCC(C(=O)N3CCOCC3)CC2)nc1C

MAR-TRE-dab8f6ea-40
0.216

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(C3=CCOCC3)s2)CC1

NIM-UNI-310206f0-68
0.215

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

MAR-TRE-dab8f6ea-47
0.215

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O=C(C1CCCN1Cc1cnc(C2CCCCC2)nc1)N1CCOCC1

MAR-TRE-dab8f6ea-31
0.215

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

PAT-GYR-359dbb24-4
0.214

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O=C(CCl)N1CCN(c2c(F)cc(N3CCOCC3)cc2F)CC1

NIM-UNI-310206f0-7
0.214

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O=C(NCc1ccc(C#Cc2ccccc2CO)cc1)N1CCOCC1

PAT-GYR-de8eec61-7
0.213

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O=C(C1CCN(c2ccncc2)CC1)N1CCOCC1

GIA-UNK-30c7cb75-2
0.213

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O=C(CN1CCN(c2ncccn2)CC1)N1CCOC(c2ccc(F)cc2)C1

MAR-TRE-dab8f6ea-49
0.212

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CCCCSc1nc(N)cc(N2CCCC(C(=O)N3CCOCC3)C2)n1

MAR-TRE-dab8f6ea-8
0.212

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CC1(C)CCCN(C(=O)Cc2cncc3ccccc23)C1

MIC-UNK-a28eba03-3
0.212

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

PAT-GYR-359dbb24-1
0.211

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CC1CN(CN2CCCOCC2)CCN1C(=O)CF

JOH-UNI-27ac80fd-9
0.210

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

MAR-TRE-9c797165-83
0.210

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Nc1ccc(CC(=O)Nc2ccc(N3CCOCC3)nc2)nc1

MAR-TRE-67513f76-60
0.210

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O=C(Nc1cccnc1)N(CCN1CCCOCC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-9
0.208

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

PAT-GYR-de8eec61-4
0.208

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O=C(CCl)N1CCN(Cc2cc(Cl)ccc2CNC(=O)N2CCOCC2)CC1

STU-CHA-6cae54d3-1
0.207

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Cn1c(=O)c(=O)n(CC(=O)N2CCC3(CC2)OCCO3)c2cccnc21

MAR-TRE-9c797165-61
0.207

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O=C(CCl)NCc1ccc(N2CCOCC2)nc1

MAR-TRE-6a44bbf2-67
0.206

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

PAT-GYR-359dbb24-2
0.206

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O=C(C1CNCC(C(=O)N2CCN(c3ncccn3)CC2)C1)N1CCOCC1

MAR-TRE-dab8f6ea-30
0.206

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

PAT-GYR-359dbb24-5
0.206

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CCn1c(=O)c(=O)n(CC(=O)N2CCC3(CC2)OCCO3)c2cccnc21

MAR-TRE-9c797165-40
0.205

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

GIA-UNK-eaadd1d4-3
0.204

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O=C(CCl)N1CCN(Cc2cccc(CNC(=O)N3CCOCC3)c2)CC1

TAM-UNI-d1c3dd9f-12
0.204

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O=C(C1CCN(c2cc(C3CCOC3)ncn2)CC1)N1CCOCC1

MAR-TRE-dab8f6ea-39
0.204

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O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1O)C1CCN(C(=O)CCl)CC1

MAK-UNK-69bf97dd-5
0.204

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O=C(Nc1cccnc1)N(CN1CCOCC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-1
0.204

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NC(=O)c1cccc(Cc2ccc(NC(=O)CN3CCOCC3)cn2)c1

MAR-TRE-3e4e6814-16
0.204

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

MAR-TRE-dab8f6ea-11
0.203

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Nc1ncc2c(n1)CCN(C(=O)c1cc(F)cc3c(=O)c4cc(F)ccc4[nH]c13)C2

VLA-UNK-c3e99b7a-3
0.203

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

MAR-TRE-67513f76-86
0.202

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NC(=O)c1nc(F)cn(CC(=O)N2CCC(C(=O)N3CCCCC3)CC2)c1=O

JON-CHE-41f76505-1
0.202

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CCCCSc1nc(N)cc(N2CCC(C(=O)N3CCOCC3)CC2)n1

MAR-TRE-dab8f6ea-27
0.202

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O=C(N1CCOCC1)N1CCN(CCCn2c(=O)[nH]c3ccccc32)C1

JON-UNI-57097b3f-6
0.202

View
O=C(CN(Cc1cccnc1)C(=O)NC1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCOCC1

SCO-CSI-e30c12ee-1
0.202

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C=CC(=O)N1CCO[C@@H](c2ccc(F)cc2C[C@H](C)Nc2ccc(C#N)cn2)C1

BEN-VAN-77cef4f8-10
0.202

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CC(=O)N1CCN(CN2CCCOCC2)CC1

JOH-UNI-27ac80fd-1
0.200

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CCC(NC(=O)c1cncnc1)C(=O)N1CCOCC1

MAR-TRE-be9ff7d2-16
0.200

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CC(Cl)C(=O)N1CCOCC1

MAK-UNK-f983951f-6
0.200

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O=C(NC(C(=O)N1CCOCC1)c1ccccc1)c1cncnc1

MAR-TRE-66ac689e-61
0.200

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CNC(=O)C1(N2CC3(CCN(c4cncc5ccc(OCCN6CCOCC6)cc45)C3=O)c3cc(Cl)ccc3C2=O)CC1

EDJ-MED-dfa1d800-2
0.200

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Thu, 11 Jun 2020 10:12:17 +0000