Molecule Details

IAN-BAS-b0010df8-1 View Submission
O=C(CCl)N(c1ccc(C2CCCCC2)nc1)c1ccc2ncccc2c1
Molecular Properties
SMILES:
O=C(CCl)N(c1ccc(C2CCCCC2)nc1)c1ccc2ncccc2c1
MW: 379.891
Fraction sp3: 0.32
HBA: 3
HBD: 0
Rotatable Bonds: 4
TPSA: 46.09
cLogP: 5.581
Covalent Warhead: ✔️
Covalent Fragment: ✔️

O=C(CCl)Nc1cccnc1Cl

AAR-POS-0daf6b7e-20

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COc1cccc(N(C(=O)CCl)C(C(=O)NC2CCCCC2)c2cccnc2)c1

JAN-GHE-76def03c-3
0.288

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O=C(CC1CCCCC1)Nc1cncc2ncccc12

SID-ELM-2583a2cd-21
0.273

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COc1ccc(N(C(=O)CCl)C(C(=O)NC2CCCCC2)c2cccnc2)cc1Cl

JAN-GHE-76def03c-1
0.272

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CCc1nc(C)c(CC(=O)N(C)Cc2ccc3ncccc3c2)c(=O)[nH]1

MAR-TRE-c8530538-89
0.266

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O=C(N(c1cccnc1)c1cnc(-c2ccc3ncccc3c2)[nH]1)n1ccnc1

IAN-BAS-a0d88a3d-1
0.265

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Cc1cn2nc(NCc3ccc4ncccc4c3)sc2n1

WIL-UNI-2a57d06c-33
0.265

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CC(=O)NCCc1c[nH]c2c(Nc3ccc4ncccc4c3)cc(F)cc12

GAB-REV-4a4e2ff3-11
0.261

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O=C(CCl)N(c1cccnc1)C1CCS(=O)(=O)C1

DAN-PUR-3907f623-3
0.258

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O=C(CC1CCCCC1)Nc1c(Cl)ncc2ncccc12

SID-ELM-8b394441-20
0.255

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O=C(Nc1cccc(Cl)c1)Nc1cnccc1CCNC(=O)NC1CCCCC1

DAR-DIA-03336633-3
0.252

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CC(=O)Nc1cnccc1CCCn1cc(C2CCCCC2)nn1

MAK-UNK-f2409524-24
0.248

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O=C(CC1CCCCC1)Nc1cccnc1Cl

SID-ELM-8b394441-4
0.247

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Cc1ccncc1NC(=O)N(CCC1CCCCC1)c1cccc(Cl)c1

MAT-POS-136e7878-1
0.245

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O=C(N/N=c1\cc[nH]c2ccccc12)c1ccc2ncccc2c1

WIL-UNI-d4749f31-18
0.245

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O=C(CC1CCCCC1)Nc1c(F)ncc2ncccc12

SID-ELM-b654bfa2-10
0.243

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CCNc1ncc(C#N)c2ccc(N(C(=O)CCl)c3cccc(C(=O)N4CCSCC4)c3)cc12

NIR-THE-ed286faa-2
0.242

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O=C(Nc1cccnc1)N(CCC1CCCCC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-12
0.241

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O=S(=O)(Nc1ccc2c(/C=C/c3ccc4ncccc4c3)cccc2c1)C(F)(F)F

ARI-TAT-5792557e-8
0.239

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O=C(Cc1cncc2ccccc12)N(CCC1CCCCC1)c1cccc(Cl)c1

MAT-POS-173a45da-1
0.239

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CC(=O)Nc1ccc(N(C(=O)CCl)C(C(=O)NC2CCCCC2)c2ccccc2)cc1

MAR-LAB-efb042c5-2
0.236

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CC(=O)NCCc1c[nH]c2c(Oc3ccc4ncccc4c3)cc(F)cc12

GAB-REV-4a4e2ff3-7
0.235

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O=C(CC1CCCCC1)Nc1cccnc1F

SID-ELM-8b394441-2
0.234

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

KEI-TRE-d5e2018a-77
0.233

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O=C(CSc1ccccn1)N(C1CCCCC1)C1CCS(=O)(=O)C1

NJA-MAN-b9fb953f-4
0.233

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

MAR-TRE-b77b7921-53
0.233

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O=C(Cc1cccc(Cl)c1)Nc1cncc2ncccc12

MIC-UNK-08cd9c58-1
0.233

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O=C(Cc1cccc(Cl)c1)Nc1cncc2ncccc12

MAT-POS-f7918075-3
0.233

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CC(=O)Nc1cnccc1CC(C)Cn1cc(C2CCCCC2)nn1

MAK-UNK-f2409524-23
0.232

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O=C(CC1CCCCC1)Nc1cccnc1-c1cc2ccccc2o1

MED-UNK-e6e8ef8a-8
0.231

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CC(C)(C)c1cccc(N(C(=O)Nc2cccnc2)c2ccc3cnccc3c2)c1

BEN-BAS-e0d85f98-1
0.229

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Cc1ccc(N(C(=O)CCl)C2C=NS(=O)(=O)C2)cc1C

MAK-UNK-942dcb71-2
0.229

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O=C(Nc1cncc2ccccc12)N(CCC1CCCCC1)c1cccc(Cl)c1

EDJ-MED-c314995a-1
0.226

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O=C(Nc1cncc2ccccc12)N(CCC1CCCCC1)c1cccc(Cl)c1

VLA-UCB-05e51b3f-14
0.226

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CN(C)c1ccc(N(C(=O)Cc2cncc3ccccc23)c2cccc(Cl)c2)cc1

MIC-UNK-d36ab305-6
0.225

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N#Cc1cccc(NC(=O)Nc2cnccc2CCNC(=O)NC2CCCCC2)c1

DAR-DIA-03336633-4
0.225

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O=c1c(-c2cncc3ccccc23)cc(C2CCCCC2)cn1-c1cccc(Cl)c1

DAR-DIA-5d6f1b43-22
0.224

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cccnc12

MAT-POS-bb423b95-2
0.223

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O=C(Nc1ccccc1)Nc1cnccc1CCNC(=O)NC1CCCCC1

DAR-DIA-03336633-1
0.223

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O=C(Nc1ccccc1)Nc1cnccc1CCNC(=O)NC1CCCCC1

HAN-NEW-5f56c3bc-3
0.223

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CC(=O)Nc1cnccc1Cc1ccc(CCNC(=O)NC2CCCCC2)c(-c2ccccc2Cl)c1

MAK-UNK-f2409524-36
0.222

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Cc1ccncc1NC(=O)N(CCCS(=O)(=O)NCCC(N)=O)C1CCCCC1

CHA-KIN-cd2ef30b-1
0.222

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O=C(NCCCSc1nc2ccccc2s1)NC1CCCC1

AAR-UNI-c25c2f1e-69
0.222

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N#CCc1cc(C2CCCCC2)ccn1

ABI-SAT-aa268ad7-8
0.222

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O=C(CC1CCCCC1)N(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

VLA-UCB-34f3ed0c-6
0.222

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CC(=O)Nc1cnccc1CCNC(=O)NC1CCCCC1

PET-SGC-c429dc17-1
0.221

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CC(=O)Nc1cnccc1CCNC(=O)NC1CCCCC1

CES-WAB-18e74d70-1
0.221

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Cc1cccc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)c1

MAK-UNK-7c9d1431-15
0.221

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(C2CCCC2)cc1

ALP-POS-02c6a514-5
0.220

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(C2CCCC2)cc1

ALP-POS-b0bc6a46-5
0.220

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C#Cc1ncnc2[nH]c(C3CCCN(C(=O)CCl)C3)nc12

SEL-UNI-49ab05bd-4
0.220

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O=C(Nc1cccc2cccnc12)c1conc1CCl

MAR-TRE-a78003aa-98
0.220

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CN(C)c1cnc(Cl)c(NC(=O)CC2CCCCC2)c1

SID-ELM-8b394441-18
0.220

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C=CC(=O)N(C(=O)Cc1cccc(Cl)c1)c1cccnc1

PET-UNK-e8c7a26f-2
0.220

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Cc1cccnc1NC(=O)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-21
0.220

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O=C(Cn1c(=O)c2cc(C3CC3)nn2c2ncccc21)NC1CCCCC1

MAR-TRE-f6f5f473-70
0.219

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O=C(Nc1cc2cccnc2[nH]1)Nc1cc(O)ccc1C1CN(C(=O)CCl)CC2CCCCC21

JAN-LUN-04aedcc0-3
0.219

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O=C(Nc1cncc2ccccc12)N(CCC1CCCCC1)c1cc(Cl)ccc1Cl

ADA-UCB-dc2b944c-17
0.218

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O=C(Nc1cncc2ccccc12)N(OCC1CCCCC1)c1cccc(Cl)c1

PET-UNK-a17c93d1-1
0.218

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Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccc4ncccc4c3)ccc21

WIL-UNI-d4749f31-27
0.218

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CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cncc3cccnc23)cc1

MIC-UNK-7c90192e-1
0.218

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O=C(CCl)N1CCCC(c2nc3ccccc3o2)C1

IND-SYN-6c8299e8-1
0.218

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O=C(CC1CCCCC1)Nc1cncc2nccnc12

SID-ELM-2583a2cd-3
0.218

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O=C(Cc1cccnc1)N(C1CCC(O)CC1)C1(C#CC2CCCCC2)CCCCC1

WAR-XCH-b0339bbe-6
0.217

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O=C(CCl)N1CCCC(c2nc(-c3cccnc3)nc3ccccc23)C1

WAR-XCH-bdd24732-16
0.217

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O=C(Nc1cccnc1)NC1CCCCC1

ALE-HEI-f28a35b5-8
0.217

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O=C(Cn1nnc2ccccc21)N(CCC1CCCCC1)c1cccc(Cl)c1

VLA-UCB-34f3ed0c-2
0.217

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CC(=O)Nc1ccc(N(C(=O)Cc2cncc3ccccc23)c2cccc(Cl)c2)cc1

MIC-UNK-d36ab305-3
0.217

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O=C(NCC1CCCCC1)c1cccnc1

SAN-PRS-52b81272-1
0.217

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O=C(Nc1cncc2ccccc12)N(CC1CCCCC1)c1cccc(Cl)c1

MIC-UNK-bcd487e9-2
0.217

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O=C(CCl)N(c1cccnc1)[C@@]1(c2cnoc2)CCCOC1

BEN-BAS-bba3cb69-1
0.217

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CC(=O)Nc1cnccc1CCCN/C(=N\C1CCCCC1)SC1OCC(O)C1O

MAK-UNK-f2409524-29
0.217

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O=C(CCl)N1CCCC(c2nc3ccccc3s2)C1

TAT-ENA-80bfd3e5-13
0.216

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O=C(CCl)N1CCCC(c2nc3ccccc3s2)C1

AAR-POS-d2a4d1df-30
0.216

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O=C(Cc1cc2cccnc2[nH]1)Nc1ncc(Cl)o1

DAR-DIA-842b4336-22
0.216

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1C1CC1

MAT-POS-bb423b95-4
0.216

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1C1CC1

ALP-POS-95b75b4d-5
0.216

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NS(=O)(=O)c1ccc2cccc(CN3CCN(C(=O)CCl)C(c4cnccc4CCNC(=O)NC4CCCCC4)C3)c2c1

NIM-UNI-363644a0-2
0.215

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O=C(CC1CCCCC1)Nc1cccnc1

AAR-POS-d2a4d1df-13
0.215

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O=C(CC1CCCCC1)Nc1cccnc1

FRA-FAC-9ed5a63a-1
0.215

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O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9
0.215

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O=C(CCl)N1CCC(c2nc(-c3cccnc3)nc3ccccc23)CC1

WAR-XCH-b0339bbe-19
0.214

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O=C(Nc1cccnc1)C(C1CCCCC1)S(=O)(=O)NCCc1ccccc1

MAK-UNK-b2c98f02-5
0.214

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Cc1ccncc1NC(=O)N(c1cccc(Cl)c1)c1cccc(Cl)c1

EDG-MED-0da5ad92-19
0.214

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O=C(CC1CCCCC1)Nc1cnccc1CCNC(=O)NC1CCCCC1

DAR-DIA-03336633-5
0.214

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O=C(Cc1cnccc1CCNC(=O)NC1CCCCC1)Nc1ccccc1

DAR-DIA-03336633-2
0.214

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COc1cc(Cl)cc(N(CCC2CCCCC2)C(=O)Nc2cnccc2C)c1

MAT-POS-136e7878-2
0.214

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O=C(CC1CCCCC1)Nc1c(Cl)ncc2nccnc12

SID-ELM-8b394441-26
0.214

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Cn1cc(NC(=O)Cc2cc3cccnc3[nH]2)cn1

DAR-DIA-842b4336-23
0.214

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O=C(O)c1ccnc(N2CCC(NC(=O)c3cncnc3)CC2)c1

MAR-TRE-c317dd82-80
0.214

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O=C(CSc1ccccn1)N(C1CCCC1)C1CCS(=O)(=O)C1

NJA-MAN-b9fb953f-6
0.214

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O=C(CCl)N(c1ccc(CO)cc1)C1C=CS(=O)(=O)C1

THO-SYG-98fc3427-2
0.213

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O=C(NCCc1ccncc1)NC1CCCCC1

AAR-POS-d2a4d1df-12
0.213

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CN(C(=O)CCl)C1CCCCC1

SAD-SAT-d8079f6f-9
0.212

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N#Cc1cccc(N(CCC2CCCCC2)C(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-18
0.212

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O=C(CCl)N1CCC(c2nc3ccccc3s2)CC1

MAK-UNK-7c9d1431-25
0.212

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O=C(CCl)N1CCC(c2nc3ccccc3s2)CC1

MAR-TRE-6a44bbf2-53
0.212

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C#Cc1ncccc1NC(=O)Cc1cccc(Cl)c1

AGN-NEW-c7b24fe3-5
0.212

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O=C(CCl)Nc1cccnc1Cl

AAR-POS-0daf6b7e-20
0.212

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CC(=O)Nc1cnccc1C1(Cc2cccc(Cl)c2)CCOC1

SAD-SAT-7d5528d9-50
0.211

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CC(=O)Nc1cnccc1CCCCNC(=O)NC1CCCCC1

MAK-UNK-f2409524-15
0.211

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Discussion:

Contributor: Ian Craig and Benjamin Merget, BASF SE - Fri, 24 Apr 2020 14:24:45 +0000