Molecule Details

BAR-COM-4e090d3a-64 View Submission
O=C(NCc1cnccn1)c1sc2cccc(F)c2c1COc1ccccc1
Molecular Properties
SMILES:
O=C(NCc1cnccn1)c1sc2cccc(F)c2c1COc1ccccc1
MW: 393.443
Fraction sp3: 0.1
HBA: 5
HBD: 1
Rotatable Bonds: 6
TPSA: 64.11
cLogP: 4.3394
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Enamine Extended REAL: s_22____13947266____238640
Order Status
Ordered: 2020-03-31
Synthesis Location: enamine
Shipped: 2020-04-17

O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11

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CCn1c(=O)n(CC(=O)NCc2cnccn2)c2ccccc21

BAR-COM-4e090d3a-51
0.300

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Cc1c(C(=O)NCc2cccc(OCc3ccccn3)c2)sc2nc(Cc3ccccc3)[nH]c(=O)c12

IAN-BAS-09a74a47-1
0.298

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CCC(NC(=O)NCc1cnccn1)c1ccccc1OCC(=O)N1CCCC1

BAR-COM-4e090d3a-27
0.267

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O=C(NCCC(c1ccccc1)c1ccccc1)c1cnccn1

AUS-ARG-7cfdce8f-13
0.247

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O=C(NCc1cccc(-c2cccnc2)c1)c1cncnc1

MAR-TRE-92684b97-81
0.243

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O=C(COc1ccccc1)NCCc1ccccc1

ALE-UNK-fca05062-4
0.242

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O=C(NCc1cccc(COc2ccccc2)c1)Nn1cnc2ccccc21

BAR-COM-0f94fc3d-42
0.241

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O=C(NCC1CC1)N(C(=O)c1ccccc1)c1cccnc1

MIC-SGC-657978c3-6
0.238

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COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccccn3)cc2)cc1

MAR-TRE-fd17a9b8-31
0.234

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COc1ccc(CNc2nc(C)c(C(=O)NCc3ccco3)s2)cc1

MAR-TRE-fd17a9b8-81
0.234

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O=C1CC(Oc2cccc(C(=O)NCc3cncnc3)c2)N1

RAL-MED-2de63afb-5
0.231

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O=C(NCc1csc(CNC(=O)c2ccccc2)n1)c1cncnc1

MAR-TRE-8190bb11-40
0.231

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O=C(CC1(Oc2ccccc2)CC1)Nc1cccnc1

CHR-SOS-70e4c98a-6
0.230

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O=C(NCc1cc(Cl)cs1)Nc1cccnc1

MAK-UNK-d1e89583-9
0.228

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O=C(Cc1cccnc1)NCc1ccccc1

NAU-LAT-64f4b287-9
0.226

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O=C(CC1(Oc2ccccc2)CCC1)Nc1cccnc1

CHR-SOS-70e4c98a-8
0.225

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O=C(NCc1ncc(-c2ccccc2)[nH]1)c1cncnc1

MAR-TRE-4f781e27-28
0.225

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COc1cccc(-c2cc(CNC(=O)c3cncnc3)no2)c1

MAR-TRE-66ac689e-69
0.225

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O=C(Nc1ccccc1C(=O)NCc1ccco1)c1cncnc1

MAR-TRE-799db12b-60
0.224

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CC(=O)NCc1ccc(C(=O)N(c2ccccc2)c2cccnc2)[nH]1

JAC-SHE-fc18d444-1
0.222

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O=C(NCc1cccc(C(=O)NCc2ccco2)c1)c1cncnc1

MAR-TRE-66ac689e-33
0.222

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O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-9d18ae8c-52
0.222

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O=C(NCC(c1ccccc1)c1c[nH]c2ccccc12)c1cnccn1

RED-RED-10c9212c-54
0.221

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O=C(CC1(Oc2ccccc2)CCCC1)Nc1cccnc1

CHR-SOS-70e4c98a-3
0.221

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O=C(Nc1ccccc1)C1CCN(C(=O)C2OC2c2cccnc2)CC1

BEN-DND-031a96cc-3
0.220

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O=C(Nc1cccnc1)N(c1ccccc1)c1ccc(F)cc1

WIL-UNI-5578df48-1
0.220

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O=C(Nc1ccc(N(Cc2cc(F)co2)C(=O)Cc2cccnc2)cc1)c1ccccc1

RUT-UNI-630c5802-14
0.220

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O=C(CCl)N1CCO[C@H](c2ccc(F)cc2)[C@@H]1Nc1cnccn1

FOC-CAS-e3a94da8-2
0.219

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C=CC(=O)NC(C(=O)NCc1ccccc1)c1cccnc1

NIM-UNI-bb9030bf-1
0.219

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COCOc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

WIL-UNI-354943b6-14
0.218

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O=C(Nc1cccnc1)c1cc(Cl)cc(Oc2ccccc2)c1

CHR-SOS-7098f804-18
0.217

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O=C(CC1(Oc2ccccc2)CCCCC1)Nc1cccnc1

CHR-SOS-70e4c98a-1
0.217

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O=C(NCc1cccc(NC(=O)c2ccccn2)c1)c1cncnc1

MAR-TRE-92684b97-6
0.216

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(Cc1ccccc1)C(=O)c1c[nH]cn1

BRU-THA-92256091-7
0.216

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccccc1

BRU-THA-92256091-8
0.216

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Cc1ccncc1CC(=O)N(Cc1cc(F)co1)c1ccc(NC(=O)c2ccccc2)cc1

RUT-UNI-630c5802-15
0.216

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O=C(Nc1cccnc1)Oc1ccccc1

SAN-PRS-52b81272-3
0.215

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N#Cc1ccnc(CNC(=O)Cc2c[nH]c3ncccc23)c1

TRY-UNI-1fd04853-10
0.214

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COc1cccc(C(NC(=O)c2cncnc2)c2ccccn2)c1

MAR-TRE-92684b97-12
0.214

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O=C1CC(OCc2ccc(NC(=O)Nc3cccnc3)s2)N1

TRY-UNI-bbd40bb4-3
0.214

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O=C(c1cnccn1)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-11
0.214

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O=C(NCc1cccc(NC(=O)c2ccccc2)c1)c1cncnc1

MAR-TRE-9d18ae8c-18
0.213

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O=C(Nc1cccnc1)c1cc(Cl)ccc1Oc1ccccc1

CHR-SOS-7098f804-16
0.213

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O=C(NCc1cccc(-c2ccccn2)c1)c1cncnc1

MAR-TRE-9d18ae8c-46
0.213

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(Cc1ccccc1)C(=O)c1cocn1

ALP-POS-ced8ea4d-64
0.213

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CC(C)Oc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cnoc2)c2cccnc2)cc1

WIL-UNI-de614146-6
0.212

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)[C@H]1C[C@@H](Oc2ccccc2)C1

BRU-THA-92256091-81
0.212

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)[C@H]1C[C@H](Oc2ccccc2)C1

BRU-THA-92256091-82
0.212

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O=C(Nc1ccc(N(Cc2csc(F)c2)C(=O)Cc2cccnc2)cc1)c1ccccc1

RUT-UNI-630c5802-10
0.211

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O=C(NCc1cccc(NC(=O)c2cccnc2)c1)c1cncnc1

MAR-TRE-4f781e27-2
0.211

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COc1cccc(C(NC(=O)c2cncnc2)c2cccnc2)c1

MAR-TRE-4f781e27-20
0.211

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CC(C)Oc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2ccccn2)c2cccnc2)cc1

WIL-UNI-de614146-3
0.211

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NC(=O)CN(C(=O)Nc1cnccn1)c1ccccc1

WJF-WAB-092bbb97-1
0.210

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Cc1cccc(NC(=O)NCCC(=O)NCc2ccccn2)c1

AAR-UNI-c25c2f1e-98
0.209

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C=CC(=O)NCc1cc2ccccc2cn1

LON-WEI-af038623-2
0.208

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O=C(Cn1nnc2ccccc21)NCc1ccc(Oc2cccnc2)c(F)c1

AAR-POS-8a4e0f60-10
0.208

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O=C(NC1CC1)N(C(=O)c1ccccc1)c1cccnc1

MIC-SGC-657978c3-8
0.208

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COc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

BRU-THA-92256091-19
0.208

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CC(C)Oc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2ccon2)c2cccnc2)cc1

WIL-UNI-de614146-12
0.208

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O=C(Nc1cccc(F)c1-c1nc[nH]n1)c1cncnc1

MAR-TRE-a9136c7b-34
0.208

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CC(C)(C)OCc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-799db12b-44
0.208

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COCOc1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-UNI-fe744232-30
0.207

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Cn1ccnc1-c1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-8190bb11-8
0.207

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COC(=O)C(Cc1c[nH]c2cccc(F)c12)NC(=O)c1cncnc1

MAR-TRE-a9136c7b-22
0.207

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O=C(Nc1cccnc1)C1CCN(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)CC1

KEI-TRE-d5e2018a-38
0.207

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O=C(Nc1ccc(N(Cc2ccsc2)C(=O)Cc2cccnc2)cc1)c1ccccc1

RUT-UNI-630c5802-2
0.207

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Cc1ccncc1CC(=O)N(Cc1csc(F)c1)c1ccc(NC(=O)c2ccccc2)cc1

RUT-UNI-630c5802-11
0.206

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CNCc1cc(-c2ccccc2F)n(C(CCNC(=O)OC)c2cccnc2)c1

MAK-UNK-0955449e-4
0.206

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O=C(NCCc1ccncc1)c1ccccc1F

AAR-POS-d2a4d1df-10
0.206

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c1ccc(CCNCSc2cnccn2)cc1

MAK-UNK-194150d3-2
0.206

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CCOc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

BRU-THA-92256091-18
0.206

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc(C(F)(F)F)nc1

BRU-THA-92256091-32
0.206

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COCc1csc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)n1

BRU-THA-92256091-12
0.206

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O=C(NC1(c2ccccc2)CCOC1)c1cncnc1

MAR-TRE-4f781e27-33
0.206

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N#Cc1cncc(NC(=O)Cc2cnccn2)c1

BEN-DND-61647d40-21
0.206

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O=C(Cc1ccccc1)N(C(=O)NCC1CC1)c1cccnc1

MIC-SGC-657978c3-5
0.206

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O=C(NCc1cccnc1)Nc1cccc(OCC(F)F)n1

BAR-COM-4e090d3a-69
0.205

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O=C(NCCc1c(F)cccc1F)NCc1cnn(-c2ccccc2)c1

AAR-UNI-c25c2f1e-49
0.205

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COc1cccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccccc2)c1

KEI-TRE-d5e2018a-64
0.205

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Cc1ccncc1NC(=O)Nc1ccc(COC2CC(=O)N2)s1

TRY-UNI-bbd40bb4-5
0.205

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Cc1cccc(C(=O)Nc2c(C(=O)NCc3ccccn3)[nH]c3ccc(C)cc23)c1

MAT-POS-b5746674-68
0.205

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COc1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-02c6a514-37
0.205

View
COc1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-b0bc6a46-22
0.205

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1ccccc1

ALP-POS-ced8ea4d-28
0.205

View
CC(=O)c1ccc(N(C(=O)C2CCCO2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-780445ae-10
0.205

View
COCc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

BRU-THA-92256091-23
0.205

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)c1nc(-c2ccccc2)cs1

ALP-POS-b0bc6a46-3
0.204

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)c1nc(-c2ccccc2)cs1

ALP-POS-02c6a514-3
0.204

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O=C(Nc1cccnc1)N(c1ccccc1)c1ccccc1

WIL-UNI-5578df48-2
0.204

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O=C(NCCBr)Nc1cccnc1

ALE-HEI-f28a35b5-15
0.204

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CNc1ncc(C#N)cc1Oc1ccccc1

LIZ-THE-7023c732-1
0.204

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O=C(NC(c1ccccc1)c1ccccn1)c1cncnc1

MAR-TRE-9d18ae8c-67
0.204

View
O=C(NCC1CC1)N(Cc1cccnc1)C(=O)c1ccccc1

MIC-SGC-657978c3-4
0.204

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O=C(NCc1nnc(CCc2ccccc2)o1)c1cncnc1

MAR-TRE-9d18ae8c-81
0.204

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Cc1ccncc1NC(=O)CCNC(=O)c1ccccc1F

PET-SGC-2e937068-1
0.204

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C=CC(=O)NC(C(=O)NCc1cncs1)c1cccnc1

NIM-UNI-bb9030bf-14
0.204

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O=C(NCc1cccc(NC(=O)c2cccc(F)c2)c1)c1cncnc1

MAR-TRE-9d18ae8c-10
0.204

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COc1ccc2cccc(CC(=O)Nc3c(F)ccnc3F)c2c1

BAR-COM-0f94fc3d-39
0.204

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COc1cccc(C(NC(=O)c2cncnc2)c2nccn2C)c1

MAR-TRE-799db12b-19
0.204

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O=C(NCc1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1)c1cncnc1

MAR-TRE-9d18ae8c-49
0.204

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Discussion:

Contributor: Bart Lenselink, compchemist - Thu, 26 Mar 2020 20:42:39 +0000