Molecule Details

DUR-UNK-9c20be0f-1 View Submission
C=CC(N)C1CCC(C)CC(CC(=C)C)OC1C
Molecular Properties
SMILES:
C=CC(N)C1CCC(C)CC(CC(=C)C)OC1C
MW: 251.22
Fraction sp3: 0.75
HBA: 2
HBD: 1
Rotatable Bonds: 4
TPSA: 35.25
cLogP: 3.68
Covalent Warhead: ✗
Covalent Fragment: ✗

isolated alkene

CC(=O)OC1CC(C)CCC1C(C)C

MAK-UNK-0cb6a3ad-6
0.250

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CC1CCC(C(C)C)C(O)C1

MAK-UNK-0cb6a3ad-5
0.237

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CC1CCC2(CC1)OCC2C

MAK-UNK-0cb6a3ad-4
0.183

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CC1CCC(C(C)(C)O)C(O)C1

TIM-UNK-7a1fe160-1
0.177

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C[C@H]1C[C@@H](O)CN1C(=O)[C@H]1CC[C@H](C)CC1

RAF-POL-950dada1-1
0.169

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N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(NC(=O)C2CC2)nc1

MAR-TRE-f6f5f473-80
0.169

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C=CC(=O)N1CCN(Cc2ccc(C3CC3)cc2)[C@H](C)C1

ANT-OPE-3756b28b-1
0.163

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C[C@H]1CC[C@H](CC(=O)Nc2cccnc2)CC1

MED-UNK-e6e8ef8a-3
0.159

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C=CC(=O)N1CCN(S(C)(=O)=O)CC1c1ccccc1

NAU-LAT-f723e322-4
0.157

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CCC(CC)C(NC(C)=O)C1C(NC(=N)N)CC(C(=O)O)C1O

KEI-TRE-fa9ada3e-14
0.155

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CC[C@@H](N)[C@@H](C)C1N=CC(C(C)C2CCC(O)CC2)N1

JON-UNI-4b544d07-4
0.153

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CC1OCC2(CCC(CNC(=O)c3cncnc3)O2)C1C

MAR-TRE-e82e6c98-40
0.152

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C=C(C)C(OC(=O)CC)OP(=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)O

DAV-UNI-bdcebb58-3
0.151

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CC1CCCC(C2CN(C(=O)CS)CCN2C2CCCCC2N2CCOCC2)C1

KAT-FAI-9b65c29e-3
0.150

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C=CC(=O)N1CCCNC(=O)[C@@H]1CC(C)C

DAV-IMP-59dd6621-8
0.148

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C=CC(=O)N1CCN(CN2CCCOCC2)CC1C

JOH-UNI-27ac80fd-11
0.148

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CC/C(=C\C=O)C(NC(=O)NC1CC1)C(=O)NC(C)=O

JAL-FNM-6aee6781-1
0.146

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COC(=O)C(CC1CCCO1)NC(=O)c1cncnc1

MAR-TRE-e82e6c98-34
0.146

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COc1ncc(Cl)cc1C(=O)[C@@H]1O[C@H](C)C[C@H]1C=O

CLI-TLC-e8bfb023-1
0.144

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CC1CCCC(C2Cc3c(ccc(O)c3O)C(CN)O2)C1

MAK-UNK-c7aa8293-17
0.143

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N[C@H](CC(=O)Nc1ccc(NC(=O)C2CC2)nc1)c1ccccc1

MAR-TRE-04c86cea-19
0.143

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CCCCC1CC(C(=O)O)[C@H](n2cnc3c(N)ncnc32)O1

LUK-UNK-02ef1050-1
0.143

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CC(C)Cn1cc(NC(=O)NCCCN2CCC(C)CC2)c2ccccc2c1=O

MAT-POS-2492181e-6
0.142

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CC(C)Cn1cc(NC(=O)NCCCN2CCC(C)CC2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-60
0.142

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CC(C)Cn1cc(NC(=O)NCCCN2CCC(C)CC2)c2ccccc2c1=O

LON-WEI-4d77710c-60
0.142

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N#C[C@@H](N)C1CCOCC1

MAK-UNK-be3f299e-3
0.141

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CC1CCC2CCCCC2C1

___-UNK-d93d40ad-1
0.141

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Cc1ccncc1NC(=O)CN1CCC(C)CC1

EDJ-MED-3c65e9ce-4
0.140

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C[C@@H]1[C@@]2(CC[C@@H](C)CO2)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]21O

ASA-WEI-839d033f-1
0.139

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CC1CCCC(OCc2cccc(NC(=O)NC(C)c3ccn[nH]3)c2)C1

BAR-COM-4e090d3a-63
0.139

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CC1CCN(C(=O)CCl)CC1

SAD-SAT-d8079f6f-4
0.138

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C=CC(=O)N1CCC(Cc2cccc(C)c2)CC1C(=O)OC

MAK-UNK-10dfa458-12
0.138

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C/C(=C/CCNc1cncnc1)NC1CCCCC1

MAK-UNK-f2409524-13
0.138

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CC1C(O)CCCN1C(c1ccccc1)c1cc(CN(C)C(=O)NC2CC2)no1

IFT-SAT-023cfffe-4
0.138

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CC(=O)N1C2CC([C@@H]1CC(N)=O)N(C(=O)CCl)C2

MAK-UNK-ec98eaf6-29
0.138

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C=CC(=O)N[C@H](c1nccn1C)C1CCOCC1

DAV-IMP-59dd6621-13
0.136

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NC(=O)[C@H]1CC[C@@H](CN(Cc2ccoc2)C2CC2)C1

LIZ-THE-8e85e675-1
0.136

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CC(C)Cn1cc(NC(=O)NCCN2CCC(C)CC2)c2ccccc2c1=O

MAT-POS-2492181e-7
0.136

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C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12

MAR-TRE-fffca54f-89
0.136

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CC(NC(=O)NC(=O)CCl)C1CC2CCC1C2

MAK-UNK-f983951f-18
0.136

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CC(=O)C1CNC2CN(CC(N)=O)CC2C1

LIZ-THE-60d741c6-1
0.136

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C=C/C(=C1/CNC=C1[C@H](C)NC[C@@H]1CCC[C@H]1N)S(N)(=O)=O

JON-UNI-2a110085-2
0.135

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Cc1ccc([C@H](N)C(=O)Nc2ccc(NC(=O)C3CC3)nc2)cc1

MAR-TRE-f6f5f473-63
0.135

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NC1CCC(CC(CCS(N)(=O)=O)N2CC(O)CC(S(N)(=O)=O)C2)CC1

PHF-FNM-79a7bda0-1
0.135

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CC1CN(C(=O)CCl)C(C)O1

SAD-SAT-d8079f6f-1
0.134

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CCCC(O)N1CCC(O)CC1

MAK-UNK-5e88aa6a-11
0.134

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Cc1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=O

MAR-TRE-fffca54f-27
0.134

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Cc1cn(C2CC(O)C(CO)O2)c(=O)[nH]c1=O

MAR-TRE-ebcc4ad6-22
0.134

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CC1CCCN(C(=O)C(NC(=O)c2cncnc2)c2cnn(C)c2)C1

MAR-TRE-66ac689e-60
0.134

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C=CC(=O)N1CCNC(=O)[C@@H]1Cc1nc2ccccc2o1

DAV-IMP-59dd6621-2
0.133

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CCCC1Cc2c(ccc(O)c2O)C(CN)O1

MAK-UNK-c7aa8293-6
0.133

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Cc1cc(CN(C)C(=O)NC2CC2N)no1

RAF-SAT-b3ff87a1-1
0.133

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Cc1ccncc1NC(=O)C(C)CC1CC1

MAT-POS-590ac91e-5
0.133

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NC(=O)CN1C[C@H](O)CC1=O

MAR-TRE-fffca54f-94
0.132

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CC1CC(CNC(=O)CN2CCCC(F)C2)NO1

ALE-WAB-91866d3a-1
0.132

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C[C@H](CS[C@H]1CCO[C@@H]1C)CN1CCC=C(F)C1

JOH-ILL-98f23d0b-2
0.132

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C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2

BRU-UNI-248b30bc-17
0.132

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COC1C(C)OC(c2ccsc2)C1O

MAK-UNK-acefcb18-9
0.132

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CC1CC(O)CC(NC(=O)Nc2cncc(CCCC(N)=O)c2)C1

JAN-LUN-3e0f9c09-3
0.131

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CC(C)Cn1cc(NC(=O)Nc2ccc(N3CCC(C)CC3)cc2)c2ccccc2c1=O

MAT-POS-2492181e-8
0.131

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CC1CCN(CN(C(=O)Nc2cccnc2)c2cccc(C#N)c2)CC1

JOR-UNI-61e7b1d5-22
0.131

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O=C(O)CCC(CN1CCOCC1)NC(=O)c1cncnc1

MAR-TRE-e82e6c98-52
0.130

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C=CC(=O)N1CC(CCN(C(=O)Nc2c(C)ncc(C)c2CCN2CCOCC2)c2cc(C)ccn2)C1

AGN-NEW-5f02c22c-1
0.130

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C=COCC1CN1CC(=O)N(CNS(=O)(=O)C1CCCCC1)Cc1cc(C)on1

ALI-DIA-59c2fdb0-2
0.130

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CC(=O)N1CCN(CN2CCCOCC2)CC1C

JOH-UNI-27ac80fd-6
0.129

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C[C@@H](CC(=O)Nc1ccc(NC(=O)C2CC2)nc1)C1CCNCC1

MAR-TRE-f6f5f473-37
0.129

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CC(=O)N1CC2CC1CN2C(=O)CCl

MAK-UNK-3f402c2b-29
0.129

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C=C(C)C(CC=C(C)C)COC(C)=O

BET-COM-8a5969bb-2
0.129

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CC1(C)OCC2(COC(OCC3OC(OCC4C5CCC(C5)C4(C)C)C(O)C(O)C3O)C2O)O1

ZHA-UNK-6154d07a-16
0.128

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C=CCN[C@H]1C[C@@H]1NC(=O)N(CNC(=O)C1CCCCC1)Cc1cc(C)on1

ALI-DIA-59c2fdb0-5
0.128

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CC(C)Cn1cc(NC(=O)Nc2ccc(CN3CCC(C)CC3)cc2)c2ccccc2c1=O

MAT-POS-2492181e-9
0.128

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C[C@H](CC1CCC(O)CC1)c1ccc2c(c1)OCO2

JOH-IMS-0f19a540-14
0.128

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C[C@H](CS[C@H]1CCO[C@@H]1C)C(=O)N1CCN(C)CC1

JOH-IMS-cc7b4c67-5
0.128

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CC1CN(CC(=O)C(C#N)c2ccccc2)CC(C)O1

MAR-TRE-0fda4e82-57
0.128

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C=CC(=O)NC1CCN(Cc2cccs2)CC1

SAD-SAT-1f400d17-8
0.128

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CCCNCCCC1Cc2c(ccc(O)c2O)C(CN)O1

MAK-UNK-01147c51-14
0.128

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Cn1nccc1C1OCCC1CNC(=O)c1cncnc1

MAR-TRE-e82e6c98-10
0.128

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COCC1CCC(c2noc(CNC(=O)c3cncnc3)n2)O1

MAR-TRE-e82e6c98-67
0.127

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CC(C)Cn1cc(NC(=O)NCC2CCCO2)c2ccccc2c1=O

LON-WEI-4d77710c-13
0.127

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CC(C)Cn1cc(NC(=O)NCC2CCCO2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-13
0.127

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CCCN(CC)C(=O)C1CCN(C(=O)CCl)CC1

YOI-UNK-15f562e8-5
0.127

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

DAN-PUR-3907f623-1
0.127

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COC(=O)C(CC1OCCO1)NC(=O)c1cncnc1

MAR-TRE-e82e6c98-71
0.126

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C=CC(=O)NCC1CN2CCCCC2CO1

DAV-IMP-59dd6621-20
0.126

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NCC1OC(C2CCC(CCC=O)CC2)Cc2c1ccc(O)c2O

MAK-UNK-c7aa8293-16
0.126

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CCCCOC(=O)N1CCCC(c2nn(C)c(=O)n2CC)C1

MAT-POS-ea426761-32
0.126

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NCC1OC(C2CCC(CCC=O)CC2)Cc2c1ccc(O)c2O

MAK-UNK-01147c51-6
0.126

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N=C(N)CC(/C=C/N(C(=O)NC1C=NCCC1)C1C=CC=C1)C1C=CC=C1

AND-WAB-34fc5141-1
0.126

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CC(=O)Nc1cnccc1CC(COC=O)OC(=O)NC1CCCCC1

MAK-UNK-f2409524-21
0.126

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C=CC(=O)N1CCO[C@@H](c2cc(F)c(F)cc2C[C@H](C)Nc2ccc(C#N)cn2)C1

BEN-VAN-77cef4f8-11
0.126

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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
0.126

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CC1CCN(C(=O)Cn2nnc3ccccc32)CC1

ANT-DIA-62e4526e-1
0.125

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CCN(CC(C)(C)F)C(=O)C1CCN(C(=O)CCl)CC1C

YOI-UNK-a533afbc-5
0.125

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CCC(=O)O[C@@H](OP(=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)O)C(C)C

LON-WEI-b8d98729-5
0.125

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CN(Cc1csc(S(N)(=O)=O)n1)C(=O)NCN1CCC(O)CC1

MAK-UNK-1cb0e944-10
0.125

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CCN(CC(C)(C)F)C(=O)C1CCN(C(=O)CCl)CC1C

YOI-UNK-12211982-5
0.125

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C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C)C(C)C

MIC-FED-19b1f86d-2
0.125

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CCC(=O)N1COC(C#N)C1

SAD-SAT-6b5a89f0-7
0.125

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CC1C(O)CCCN1C(C(=O)N1CCN(Cc2cccs2)CC1)c1ccccc1

MAK-UNK-b1d4dcd7-7
0.125

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C=CS(=O)(=O)NC1CCN(C(C)=O)CC1

DAV-IMP-59dd6621-21
0.125

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Discussion:

Contributor: durgesh barhate - Wed, 23 Jun 2021 05:25:49 +0000