Molecule Details

RAF-POL-9fce0577-3 View Submission
O=C(N[C@@H]1[C@H]2CCC[C@H]21)N1CCn2cncc2C1
Molecular Properties
SMILES:
O=C(N[C@@H]1[C@H]2CCC[C@H]21)N1CCn2cncc2C1
MW: 246.314
Fraction sp3: 0.69
HBA: 3
HBD: 1
Rotatable Bonds: 1
TPSA: 50.16
cLogP: 1.2068
Covalent Warhead: ✗
Covalent Fragment: ✗

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

AAR-POS-d2a4d1df-16

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CC(=O)Nc1cncc2c1CCN(C(=O)NC1CCCCC1)C2

DOU-UNK-b5326f8f-3
0.281

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

RAF-POL-950dada1-5
0.253

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O=C(N[C@H]1[C@H]2CCC[C@H]21)c1ccc2nc[nH]c2n1

RAF-POL-950dada1-24
0.250

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

JOH-IMS-62aeb97d-3
0.237

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O=C(NC1CCCN(S(=O)(=O)C2CC2)C1)c1cncnc1

MAR-TRE-799db12b-29
0.233

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O=C(CCl)N1CCN(Cc2cccnc2)CC1

DRR-IMP-38dce17f-4
0.228

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COCC(=O)N1CCC(NC(=O)c2cncnc2)CC1

MAR-TRE-e82e6c98-65
0.221

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CS(=O)(=O)N1CCCC(NC(=O)c2cncnc2)C1

MAR-TRE-be9ff7d2-42
0.221

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

MAR-TRE-67513f76-65
0.218

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CCc1nc(C)c(CC(=O)NC2CCCN(Cc3cccnc3)C2)c(=O)[nH]1

MAR-TRE-c8530538-63
0.217

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O=C(Nc1cccnc1)N1CCN(S(=O)(=O)F)CC1

SAD-SAT-2fd372d1-7
0.217

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O=C(CCl)N1CCC(NC2(c3cccnc3)CCCCC2)CC1

WAR-XCH-79d12f6e-5
0.215

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O=C(Nc1cccnc1)N1CCNCC1

JOH-IMS-62aeb97d-4
0.212

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CN1CCN(C(=O)Nc2cccnc2)CC1

ALE-HEI-f28a35b5-16
0.212

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O=C(Nc1cccnc1)NC1CCCCC1

ALE-HEI-f28a35b5-8
0.210

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O=C(NCC1CCCCC1)c1cccnc1

SAN-PRS-52b81272-1
0.210

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

SAD-SAT-b55127ae-4
0.210

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O=C(Nc1cccnc1)OC1CCCCCC1

JOH-IMS-62aeb97d-1
0.207

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O=C(Nc1cccnc1)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-11
0.207

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O=C(Nc1ccc(CNC(=O)C2CCC2)cc1)Nc1cccnc1

WIL-UNI-5578df48-17
0.207

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COc1cc(OC)cc(N2CCC(NC(=O)c3cncnc3)C2)c1

MAR-TRE-c317dd82-44
0.207

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O=C(CC1CCCCC1)Nc1cncn2nccc12

SID-ELM-2583a2cd-4
0.207

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O=C(Nc1cccnc1)[C@@H](O)C1CCCCC1

MED-UNK-e6e8ef8a-7
0.205

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O=C(CCl)N1CCN(C2(c3cccnc3)CCCCC2)CC1

WAR-XCH-79d12f6e-8
0.205

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

JAN-GHE-d851b096-5
0.204

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

MAR-TRE-a9136c7b-44
0.204

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

MAR-TRE-9c797165-66
0.204

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O=C(Nc1cnnn1C1CC1)N1CCOc2ccc(F)cc2C1

JAG-UCB-c61058a9-24
0.202

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O=C(Nc1cccnc1)Nc1cccc(CN2CCCC(O)C2)c1

WIL-UNI-5578df48-30
0.202

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Cc1nc2c(c(=O)[nH]1)CCN(C(=O)C(c1cccnc1)N1CCCC1)C2

MAR-TRE-c8530538-1
0.202

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

MAR-TRE-04c86cea-46
0.200

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O=C(CCl)N1CCN(C(=O)C2CC2)CC1

SAD-SAT-5b1897b2-9
0.200

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O=C(Nc1cccnc1)c1ccc(N2CCC(O)CC2)o1

ANT-DIA-3c79be55-5
0.200

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O=C(Cn1c(=O)n(Cc2cccnc2)c(=O)c2ncccc21)NC1CCCCC1

MAR-TRE-04c86cea-8
0.198

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COc1cc(NC(=O)Nc2cccnc2)c(C(=O)N2C(C)CCCC2C)cc1OC

SAD-SAT-689b7d5a-7
0.198

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

MAR-TRE-4b834d9a-88
0.198

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

THO-SYG-f9b2970d-2
0.198

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CC(=O)N(C[C@@H]1CN(C(=O)CCl)CCN1C(C)C)c1cccnc1

THO-SYG-f9b2970d-4
0.198

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O=C(C1CCN(c2ccncc2)CC1)N1CCCCC1

GIA-UNK-30c7cb75-1
0.198

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COc1ccc(Cl)cc1N1CCN(C(=O)c2cncc3ccccc23)CC1=O

MIC-UNK-b9827f26-4
0.196

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O=C(Nc1cncn1-c1cnccn1)[C@@H]1CCOc2ccc(Cl)cc21

RAL-THA-9041a04d-7
0.196

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

MAR-TRE-04c86cea-17
0.196

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N#Cc1cccc(NC2CCN(C(=O)CCl)C2)c1

TAT-ENA-80bfd3e5-10
0.196

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CC(=O)N1CCN(Cc2ccc3cc(S(N)(=O)=O)ccc3c2Br)C[C@@H](c2cccnc2)C1

KEI-UNI-85a52787-2
0.195

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CC(=O)N1CCN(Cc2ccc3cc(C(N)=O)ccc3c2F)C[C@@H](c2cccnc2)C1

KEI-UNI-85a52787-4
0.195

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O=C(NC1CCN(c2ccc(Cl)cc2)C1)C1Cc2cncn2C(=O)N1

COM-UCB-1ef4e90e-18
0.194

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

MAK-UNK-009ebe36-9
0.194

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

MAK-UNK-f2409524-28
0.194

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

MAR-TRE-04c86cea-35
0.194

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

MAR-TRE-f6f5f473-23
0.194

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COCCN(C)CCN1CC(NC(=O)c2cncnc2)CC1=O

MAR-TRE-e82e6c98-96
0.194

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CC(=O)Nc1cnccc1NCC(=O)C(=O)NC1CCCCC1

MAK-UNK-f2409524-20
0.194

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COC(=O)C1COCCC1NC(=O)c1cncnc1

MAR-TRE-e82e6c98-81
0.193

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C[C@@H]1CC[C@@H]1NC(=O)N1CC[C@H](c2nc[nH]n2)C1

RAF-POL-9fce0577-4
0.193

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CC(=O)N1CCN(Cc2ccc3nc(S(N)(=O)=O)ccc3c2Br)C[C@@H](c2cccnc2)C1

KEI-UNI-85a52787-9
0.193

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N#Cc1ccccc1CC(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-9
0.193

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O=C(CC1CCCCC1)Nc1cccnc1

AAR-POS-d2a4d1df-13
0.193

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O=C(CC1CCCCC1)Nc1cccnc1

FRA-FAC-9ed5a63a-1
0.193

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O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9
0.193

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

MAR-TRE-2fd8122f-30
0.192

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

MAR-TRE-04c86cea-49
0.192

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

SIM-SYN-a98e6a07-6
0.192

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O=C(Cn1cnc(S(=O)(=O)N2CCCCC2)c1)Nc1cccnc1

MAR-TRE-4b834d9a-63
0.192

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CC(C)NC(=O)N1CCN(C(=O)CCl)CC1

VIK-SYN-9a3d118a-1
0.192

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O=C(CC1(Cn2cnnn2)CCCCC1)Nc1cccnc1

MAR-TRE-f6f5f473-52
0.191

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CCNc1ncc(OC)cc1CN1CCN(C(=O)CCl)CC1

DAR-DIA-fb20be43-5
0.191

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CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)c3cncnc3)CC2)cc1

MAR-TRE-a9136c7b-64
0.191

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

MAR-TRE-2fd8122f-13
0.191

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COc1cc(OC)cc(N2CCC(NC(=O)c3cncnc3)C2=O)c1

MAR-TRE-c317dd82-14
0.191

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O=C(NC1CCc2cc(C(=O)O)c(C(=O)O)cc21)c1cncnc1

MAR-TRE-92684b97-7
0.191

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O=C(c1ccccc1)N1CCN(C(=O)C2CCOCC2)CC1

GIA-UNK-eaadd1d4-1
0.190

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C[C@H](C(=O)Nc1cccnc1)C1CCCCC1

MED-UNK-e6e8ef8a-1
0.190

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N#Cc1cccc(N(CN2CCC(O)CC2)C(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-5
0.190

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O=C(NCCNc1cncnc1)C1CCCCC1

MAK-UNK-f2409524-9
0.190

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

MAR-TRE-d0525fbf-54
0.190

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O=C(Cn1c(=O)n(Cc2cccnc2)c(=O)c2ncccc21)NC1CCCC1

MAR-TRE-b77b7921-13
0.190

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O=C(CCl)N1CCN(S(=O)(=O)c2cccnc2)CC1

PEI-IMP-ca0b2813-1
0.190

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Cc1nc2c(c(=O)[nH]1)CCN(C(=O)CCc1cccnc1)C2

MAR-TRE-c8530538-64
0.190

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CN1CCC(C(=O)NC2CCCCC2NC(=O)C2CCCCC2)CC1

GIA-UNK-d2defdc3-3
0.190

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C=CC(=O)NCCC(=O)N1CCN(C(=O)c2cccnc2Cl)CC1

SAD-SAT-b55127ae-8
0.189

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CC(=O)N1CCN(S(=O)(=O)c2ccc(NC(=O)Nc3cccnc3)cc2)CC1

ALE-MCD-4ac17b19-1
0.189

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Cc1ccc(CCNC(=O)NCC(=O)NC2CCCCC2)cn1

AAR-UNI-c25c2f1e-96
0.189

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CCCC(C(=O)NC1C2CCCCN(C(=O)C3CC3F)C21)C(C)C

UNK-CYC-68f84b31-77
0.189

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NS(=O)(=O)c1cc(C(=O)N[C@H]2C[C@H]2F)c(Br)c(C(=O)N2CC2)c1

MED-UNK-7e7dab56-3
0.189

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O=C(NCCN1CCN(C(=O)CCl)CC1)c1cccnc1

STE-KUL-2e0d2e88-3
0.189

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CN1CCC(C(=O)NC2CCCCC2NC(=O)c2ccccc2)CC1

GIA-UNK-d2defdc3-4
0.189

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COc1ccncc1NC(=O)CN1CCN(C(C)=O)CC1

BEN-DND-6de5dfa0-21
0.189

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

EMI-TUK-b780fc43-1
0.189

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

EMI-TUK-6c6b371f-1
0.189

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O=C(CCl)N1CCN(c2c(F)cc(N(CC3CC3)S(=O)(=O)c3cccnc3)cc2F)CC1

NIM-UNI-310206f0-27
0.189

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O=C(NCc1ccc(Cl)cc1CN1CCN(C(=O)CCl)CC1)[C@@H]1CCCOC1

STU-CHA-7b3b91d5-1
0.189

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

MAR-TRE-9c797165-7
0.188

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O=C(NC1CCCN(CCc2nnc[nH]2)C1=O)c1cncnc1

MAR-TRE-e82e6c98-21
0.188

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Cc1noc(C)c1S(=O)(=O)N1CCC(NC(=O)c2cncnc2)CC1

MAR-TRE-be9ff7d2-8
0.188

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O=C(Nc1cccnc1)Nc1ccccc1CCN1CC(O)C1

BAR-COM-5694a99d-1
0.188

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CC(=O)N1CCN(Cc2ccc3nc(C(N)=O)ccc3c2Br)C[C@@H](c2cccnc2)C1

KEI-UNI-85a52787-8
0.188

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O=C(CCl)N1CCN(c2cnccn2)CC1

SAD-SAT-5b1897b2-1
0.188

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N#Cc1cccc(N(CCN2CCC(O)CC2)C(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-24
0.187

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O=C(Nc1cncn2ncnc12)[C@@H]1CCOc2ccc(Cl)cc21

EDJ-MED-51d3200d-2
0.187

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NC(=O)C1CCCN1CC(=O)Nc1cccnc1

NAU-LAT-64f4b287-10
0.187

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Discussion:

Contributor: Rafał Madaj, Polish Academy of Sciences - Thu, 09 Apr 2020 09:19:05 +0000