Molecule Details

RAF-POL-950dada1-24 View Submission
O=C(N[C@H]1[C@H]2CCC[C@H]21)c1ccc2nc[nH]c2n1
Molecular Properties
SMILES:
O=C(N[C@H]1[C@H]2CCC[C@H]21)c1ccc2nc[nH]c2n1
MW: 242.282
Fraction sp3: 0.46
HBA: 3
HBD: 2
Rotatable Bonds: 2
TPSA: 70.67
cLogP: 1.4862
Covalent Warhead: ✗
Covalent Fragment: ✗

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

AAR-POS-d2a4d1df-16

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O=C(N[C@@H]1[C@H]2CCC[C@H]21)N1CCn2cncc2C1

RAF-POL-9fce0577-3
0.250

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O=C(N/N=C/c1c[nH]cn1)C1CCCCC1

ROD-LAS-d5538ff9-3
0.222

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O=C(CSc1nc(O)c2nc[nH]c2n1)NC1CCCCC1

MAR-TRE-f5c2d31c-93
0.217

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O=C(NC1CCOc2ccc(Cl)cc21)c1cc[nH]c(=O)c1

ALP-POS-64a6e87e-1
0.200

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

JOH-UNI-c7afdb96-7
0.200

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O=C(Nc1ccc(NC(=O)[C@H]2CCCNC2)cn1)C1CC1

MAR-TRE-04c86cea-48
0.198

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CC(OC(=O)c1nc(C2CC2)n2ccccc12)C(=O)Nc1ncnc2[nH]cnc12

COM-UCB-1ef4e90e-13
0.196

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O=C(Nc1cc(Br)cnc1O)c1cn(C2CCNCC2)nn1

MAR-TRE-9c797165-99
0.196

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O=C(c1ccnc2[nH]cnc12)N1CCC[C@@H](F)C1

RAF-POL-950dada1-23
0.196

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

COM-UCB-1ef4e90e-21
0.196

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NC(=O)c1c[nH]c(C(=O)NC2CCN(C(=O)c3ccns3)C2)c1

WIL-UNI-1faa9b10-39
0.194

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

MAR-TRE-799db12b-29
0.193

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

MAR-TRE-92684b97-7
0.193

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COc1cccc(C2(CNC(=O)c3cncnc3)CCCC2)c1

MAR-TRE-9d18ae8c-13
0.191

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O=C(NS(=O)(=O)c1ccc2nc[nH]c(=O)c2c1)c1cncnc1

MAR-TRE-66ac689e-4
0.191

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O=C(Nc1cncc2nc[nH]c12)[C@@H]1CCOc2ccc(Cl)cc21

EDJ-MED-fb4b7746-2
0.190

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NC(=O)c1cc(C(=O)NCC2CCCN2C(=O)c2ccncc2)c[nH]1

WIL-UNI-1faa9b10-55
0.190

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O=C(NC(=O)c1ccccc1)NC1CCCCC1

ZAC-WAB-b0242612-1
0.190

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O=C(Nc1ncnn1C1CC1)c1cccc2[nH]ccc12

NAU-LAT-356bd3c2-8
0.189

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CNc1ccc(N)cc1CC(=O)N[C@@H]1CCCNC1

JOH-IMS-0780e8d1-6
0.189

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O=C(Nc1cc(Br)cnc1O)[C@@H]1CCCN1

MAR-TRE-67513f76-46
0.188

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O=C(NC1CCCCC1)N1CCCCC1c1nnc(-c2cnccn2)[nH]1

MAT-POS-ea426761-47
0.188

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CN(C)CC(=O)Nc1ccc(OC2CCNCC2)nc1

MAR-TRE-67513f76-85
0.187

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O=C(Cc1c[nH]c2ncccc12)NC1CCNCC1

NIC-BIO-25446079-1
0.187

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O=C1NC(=O)C2(CCC(NC(=O)c3cncnc3)CC2)N1

MAR-TRE-c317dd82-8
0.186

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COCCn1cc(CC(=O)NC2CCCC2)c2cccnc21

MAR-TRE-3159af1a-73
0.186

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O=C(NC1CCCCC1NC(=O)c1ccncc1)c1ccccc1

GIA-UNK-d2defdc3-2
0.185

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O=C(NCC1CNCC1O)c1c[nH]c2ncccc12

MAR-TRE-3159af1a-72
0.185

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O=C(CSc1ccccn1)N(c1cc[nH]c(=O)n1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-61
0.184

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

SAL-INS-cba98abe-3
0.184

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CCn1ccnc1C1NC(=O)CCC1NC(=O)c1cncnc1

MAR-TRE-be9ff7d2-75
0.184

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

MAR-TRE-e82e6c98-24
0.184

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COc1cccc(C2OCCCC2NC(=O)c2cncnc2)c1

MAR-TRE-799db12b-92
0.184

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CP(C)(=O)C1CCCCC1NC(=O)c1cncnc1

MAR-TRE-92684b97-57
0.183

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O=C(Nc1cccnc1)NC1CCCCC1

ALE-HEI-f28a35b5-8
0.183

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O=C(NC1=CC=C(F)C1)Nc1ccc(C(=O)Nc2cn[nH]c2)cc1

CAS-DEP-e179b1f5-4
0.183

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

MAR-TRE-c317dd82-80
0.183

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

SAL-INS-cba98abe-8
0.183

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COCCn1cc(CC(=O)NC2CCCCC2)c2cccnc21

MAR-TRE-3159af1a-49
0.182

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

MAR-TRE-be9ff7d2-42
0.182

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N[C@H]1CCC[C@H](C(=O)Nc2ccc(NC(=O)C3CC3)nc2)C1

MAR-TRE-f6f5f473-81
0.182

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

RAF-POL-9fce0577-4
0.182

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

JOH-UNI-c7afdb96-6
0.182

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CN(C)c1nc(NC(=O)C2CCN(C(=O)c3ccccc3)CC2)nc2[nH]cnc12

DRA-CSI-7ec17797-3
0.181

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O=C(c1c[nH]c(-c2ccccc2)n1)N1CC(Nc2ncnc3[nH]ccc23)C1

COM-UCB-1ef4e90e-22
0.181

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

MAR-TRE-c317dd82-14
0.181

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N[C@H]1CCC[C@H](C(=O)NCC(=O)Nc2cccnc2)C1

MAR-TRE-b77b7921-97
0.181

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O=C(Nc1ccc(NC(=O)C2CC2)nc1)C1CCNCC1

MAR-TRE-4b834d9a-56
0.181

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CNc1nccc(N2CC(NC(=O)c3cncnc3)C(OC)C2)n1

MAR-TRE-c317dd82-65
0.180

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CS(=O)(=O)c1ccc(NC(=O)C[C@@H]2CCCN2)cn1

MAR-TRE-67513f76-90
0.180

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CN(CC(=O)N1CCCC1c1ccccc1)c1ncnc2[nH]cnc12

COM-UCB-1ef4e90e-11
0.179

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CC(=O)Nc1ccc(-n2cnc(C(=O)NC3CCCCC3)c2)nc1

MAR-TRE-b77b7921-35
0.179

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

MAR-TRE-b77b7921-53
0.179

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O=C(O)[C@@H](Cc1nc(=O)cc[nH]1)NC[C@@H]1C[C@@H]2C=C[C@H]1C2

FRA-BIO-8bf1eac9-9
0.179

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

KEI-TRE-d5e2018a-77
0.179

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Cc1ccc(C2OCCCC2NC(=O)c2cncnc2)cn1

MAR-TRE-a9136c7b-96
0.179

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

MAR-TRE-3159af1a-84
0.178

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

MAR-TRE-e82e6c98-21
0.178

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O=C(NCc1ccc(N2CCCCC2CCO)nc1)c1cncnc1

MAR-TRE-8190bb11-99
0.178

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CC(C)(C)NC(=O)C1CCCN1C(=O)C(O)C(Cc1ccccc1)NC(=O)c1ccc2ccccc2n1

ARI-TAT-5792557e-25
0.178

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CS(=O)(=O)c1ccc(NC(=O)CC[C@H]2CCNC2)cn1

MAR-TRE-74c6519b-69
0.178

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O=C(Nc1cncc(Cl)c1)c1cccc2[nH]ccc12

NAU-LAT-356bd3c2-2
0.178

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COc1ccccc1OCCNC(=O)c1cc[nH]c(=O)c1

BEN-DND-7e92b6ca-1
0.178

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O=C(Oc1nncn1C1CC1)c1cccc2[nH]ccc12

MIC-UNK-221d8b72-1
0.177

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O=C(Cc1c[nH]c2ncccc12)N1CCN2CCC2C1

SAD-SAT-f25ee457-5
0.177

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CCC(NC(=O)c1cnc(C2CC2)[nH]c1=O)c1ccc(C)cn1

MAR-TRE-c8530538-49
0.177

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O=C1CCCCC(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)N1

COM-UCB-1ef4e90e-3
0.176

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

JOH-UNI-c7afdb96-8
0.176

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O=C(O)C1CCCC(C(=O)c2nc(O)sc2CCl)C1

MAR-TRE-aca67d11-91
0.176

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O=C(NC1COCC1c1nnc[nH]1)c1cncnc1

MAR-TRE-c317dd82-77
0.176

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O=C(Nc1cccnc1)c1cnc(C2CCOCC2)[nH]c1=O

MAR-TRE-2fd8122f-7
0.175

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O=C(NC1CCN(c2ccc(Cl)cc2F)C1=O)c1cncnc1

MAR-TRE-e82e6c98-33
0.175

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CN1CCN(C(=O)C2(c3c[nH]c4ncccc34)CCCCC2)CC1

NIC-BIO-174c9b04-3
0.175

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Cc1ncc(-c2ccc(NC(=O)C3CCCCC(=O)N3)cc2)o1

COM-UCB-1ef4e90e-5
0.175

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CC(C)CC(=O)Nc1ccc(-n2cnc(C(=O)NC3CCCCC3)c2)nc1

MAR-TRE-f6f5f473-98
0.175

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Cn1ccc(C(=O)NC[C@@H]2CCCO2)n1

AAR-POS-0daf6b7e-23
0.174

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

MAR-TRE-c8530538-63
0.174

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O=C(Nc1ccc(N2CCCC2=O)cn1)C1CCNCC1

MAR-TRE-7f7bb9f0-54
0.174

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Nc1ccc(NC(=O)CN2C(=O)[C@@H]3[C@@H]4CC[C@H](O4)[C@@H]3C2=O)cn1

MAR-TRE-67513f76-3
0.174

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

NIC-BIO-25446079-2
0.174

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O=C(Cc1cccc(Cl)c1)NC1C(=O)NC2CCCC21

MIC-UNK-8373f97b-5
0.174

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CN1CC(NC(=O)c2cncnc2)C(c2cn(C)cn2)C1

MAR-TRE-e82e6c98-28
0.174

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O=C(Nc1cnnn1C1CC1)[C@@H]1COc2ccc(Br)cc21

JAG-UCB-c61058a9-28
0.173

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Cc1ccc(OCC(=O)c2c[nH]c(CN3CCC(O)CC3)n2)cc1

MAK-UNK-acefcb18-22
0.173

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COc1cncc(C2OCCCC2NC(=O)c2cncnc2)c1

MAR-TRE-e82e6c98-86
0.173

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

WIL-UNI-d4749f31-18
0.173

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

SAL-INS-cba98abe-9
0.173

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O=C(NNc1cc(O)nc2ncccc12)c1ccc2[nH]ccc2c1

WIL-UNI-d4749f31-14
0.173

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COC1CCC2OCCN(C(=O)c3ccc4[nH]cnc4c3)C2C1

RED-RED-10c9212c-35
0.173

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O=C(N[C@@H]1CCCc2sccc21)c1ccc(=O)n(-c2ccccc2)n1

MEL-NAT-8c3652c8-8
0.173

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CS(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCN2)cn1

MAR-TRE-67513f76-96
0.172

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CCN(C)C(=O)CC1CCCCC1NC(=O)c1cncnc1

MAR-TRE-92684b97-62
0.172

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O=C(CC1CCCCC1)Nc1cncc2[nH]cnc12

SID-ELM-2583a2cd-18
0.172

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

GIA-UNK-d2defdc3-5
0.172

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O=C(Nc1cccnc1)c1cc(=O)[nH]c(C2CCOCC2)n1

MAR-TRE-2fd8122f-36
0.172

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O=C(CCc1nc2ncc(Br)cc2[nH]1)Nc1cccnc1

MAR-TRE-67513f76-97
0.172

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CC(C)C(=O)Nc1ccc(-n2cnc(C(=O)NC3CCCC3)c2)nc1

MAR-TRE-3e4e6814-57
0.172

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COc1cc(C(=O)NCC2CN(C(C)=O)CCO2)nc(OC)n1

MAR-TRE-dab8f6ea-23
0.172

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O=C(CCC1CCNCC1)Nc1ccc(C(=O)Nc2cccnc2)cc1

MAR-TRE-f6f5f473-36
0.172

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O=C(Nc1cccnc1SCc1ccccn1)[C@@H]1CCCO1

MAR-TRE-d0525fbf-78
0.172

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Discussion:

Contributor: Rafał Madaj, Polish Academy of Sciences - Mon, 06 Apr 2020 12:49:27 +0000