Molecule Details

AME-NAT-624a42b4-1 View Submission
Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1
Molecular Properties
SMILES:
Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1
MW: 325.843
Fraction sp3: 0.32
HBA: 3
HBD: 0
Rotatable Bonds: 4
TPSA: 21.06
cLogP: 4.3338
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-2180061700
MolPort: MolPort-000-411-312

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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O=C(NC1CCN(Cc2ccc(Cl)cc2)CC1)Nn1cnc2ccccc21

KRI-MAR-d2e3ef86-2
0.312

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C=CC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1

SAD-SAT-1f400d17-6
0.288

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O=C(Nc1nc2ccccc2n1Cc1cncnc1)NC1CCCCC1

MAK-UNK-f2409524-7
0.287

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N#CCCn1c(CC(N)=O)nc2ccccc21

MAR-TRE-a3327163-28
0.284

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O=C(CCl)N1CCN(Cc2ccc(Cl)cc2)CC1

MAK-UNK-7c9d1431-29
0.274

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c1ccc(CN2CCCCCC2)cc1

JOH-IMS-7e73aedd-4
0.273

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O=C(CSc1nc2ccccc2n1CCc1ccccc1)N1CCCC1

AAR-UNI-c25c2f1e-32
0.269

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Cn1c([C@@H](NC(=O)Cc2ccncc2)c2ccc(Cl)cc2)nc2ccccc21

BAR-COM-655b106d-4
0.263

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CSc1nc2ccccc2n1CCCC#N

MAR-TRE-a3327163-51
0.259

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Oc1ccccc1CNc1nc2ccccc2n1CN1CCNCC1

MAK-UNK-1ac43cfa-2
0.255

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CCc1nc2ccccc2n1CC(=O)Nc1c(F)ccnc1F

BAR-COM-0f94fc3d-52
0.255

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COc1cc(Cn2c(=O)n(Cc3ccc(Cl)cc3)c(=O)c3ncccc32)cc(OC)c1

MAR-TRE-d0525fbf-46
0.253

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O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(Cl)cc1

PET-UNK-b75fdf9f-1
0.247

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O=C(Cn1c(-c2cccc(Cl)c2Cl)nc2ccccc21)Nc1ccnnc1

BAR-COM-4e090d3a-13
0.245

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CNC(=O)Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2ncccc21

MAR-TRE-4b834d9a-19
0.245

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O=C(Nn1nnc2ccccc21)C(Cc1cccc(Cl)c1)c1ccc(N2CCCCC2=O)cc1

ALP-POS-a3de0cb1-13
0.241

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Fc1ccc(Cn2cnc3ccccc32)cc1

MAT-POS-162a9720-10
0.241

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Cn1nncc1CC(=O)N[C@@H](c1ccc(Cl)cc1)c1nc2ccccc2n1C

BAR-COM-655b106d-3
0.238

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CCn1c(CNc2nnc(-c3nccn3C)o2)nc2ccccc21

WIL-UNI-d4749f31-6
0.232

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O=C(CSc1nc2ccccc2n1CCc1ccccc1)NC1CC1

AAR-UNI-c25c2f1e-68
0.232

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CSCc1nc2ccccc2n1CC(=O)NC1CCOC1c1ccncc1

BAR-COM-4e090d3a-33
0.231

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N#Cc1nc2ccccc2n1CC(=O)NCc1ccc2c(c1)CCC(=O)N2

MAR-TRE-fd17a9b8-51
0.229

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[N]c1sccc1CN(C(=O)Cn1nnc2ccccc21)c1ccc(Cl)cc1

OLG-UNK-911c2067-1
0.228

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OCCn1c(CSc2nc3ccccc3o2)nc2ccc(Cl)cc21

MAT-POS-e10a589d-1
0.224

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Cc1nc2ccccc2n(CC(=O)Nc2cccnc2)c1=O

MAR-TRE-4b834d9a-96
0.223

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O=C(Nn1cnc2ccccc21)C(Cc1ccsc1)c1ccc(N2CCCCC2=O)cc1

ALP-POS-8ed8d9ec-14
0.223

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O=C(Cc1cccc(Cl)c1)Nn1nnc2ccccc21

MAT-POS-bfb445d4-2
0.222

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O=C(CCn1c(C2CCCN(C(=O)CCl)C2)nc2ccccc21)Nc1cccnc1

PAU-UNI-b33c5197-1
0.221

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O=C(Cn1nnc2ccccc21)N(Cc1cccc(Cl)c1)c1ccc(N2CCCCC2)cc1

CHO-MSK-00c5269a-5
0.218

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Oc1ccc(CN2CCNCC2)cc1CNc1nc2ccccc2[nH]1

MAK-UNK-1ac43cfa-1
0.218

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Cn1c(SCc2ccc(C#N)cc2Cl)nc2ccccc21

MAR-TRE-14ce9fd6-58
0.217

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C=CC(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1

SAD-SAT-f0a2747f-6
0.216

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O=C(Nn1nnc2ccccc21)C(Cc1ccoc1)c1ccc(N2CCCCC2=O)cc1

ALP-POS-8ed8d9ec-8
0.214

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Cn1c([C@@H](NC(=O)Cc2cnnn2CN2CCC2)c2ccccc2)nc2ccccc21

BAR-COM-655b106d-6
0.213

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COc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(Cl)cc3)c2=O)cc1

MAR-TRE-d0525fbf-25
0.213

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Cc1nc2ccccc2n(CCCNC(=O)c2cncnc2)c1=O

MAR-TRE-a9136c7b-23
0.212

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c1ccc(CN2CCNCC2)cc1

DRA-CSI-47e38074-1
0.211

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CC(=O)N1CCN(CC(=O)Cn2nnc3ccccc32)CC1

NAU-LAT-3f5f3993-4
0.211

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O=C(Cc1cccc(Cl)c1)Nn1cnc2ccccc21

JAN-GHE-5a013bed-2
0.211

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Cn1c(CNC(=O)NCc2ccc(-n3cccn3)cc2)nc2ccccc21

AAR-UNI-c25c2f1e-5
0.210

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O=C(S)C1CCN(Cc2ccccc2)CC1

GIA-UNK-5ec6c2b8-3
0.208

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COc1ccc(N(Cc2cccc(Cl)c2)C(=O)Cn2nnc3ccccc32)cc1

CHO-MSK-00c5269a-2
0.208

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O=C(Cn1nnc2ccccc21)N(Cc1cccc(Cl)c1)c1ccc(N2CC2)cc1

DAR-DIA-093892e4-11
0.208

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CN(C)c1ccc(N(Cc2cc(Cl)cc(N3CCC3)c2)C(=O)Cn2nnc3ccccc32)cc1

DAR-DIA-093892e4-10
0.207

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CCc1nnc2c(=O)n(CC(=O)NCc3ccc(Cl)cc3)c3cccnc3n12

MAR-TRE-4b834d9a-4
0.206

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COc1ccc(N(Cc2cccs2)C(=O)Cn2c(=O)cnc3ccccc32)cc1

UNK-UNK-2ede4078-66
0.206

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O=c1c(Oc2cccc(Cl)c2)c(On2nnc3ccccc32)c1=O

DAR-DIA-2964957d-4
0.204

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Cc1cc(N2CCn3c(nc4ccccc43)C2)ccc1N

MAT-POS-ea426761-102
0.204

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Cn1c(NCc2cn3ccnc3s2)nc2ccccc21

WIL-UNI-2a57d06c-47
0.204

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O=C(Cn1nnc2ccccc21)[C@H]1CCOc2ccc(Cl)cc21

VLA-UCB-05e51b3f-8
0.204

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O=C(Cn1nnc2ccccc21)[C@@H]1CCOc2ccc(Cl)cc21

VLA-UCB-50c39ae8-5
0.204

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O=C(Nn1cnc2ccccc21)N1CCOc2ccc(Cl)cc21

JAN-GHE-f4ca5a00-3
0.204

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O=C(Cn1nnc2ccccc21)N(Cc1cccc(Cl)c1)c1ccc(C2CC2)cc1

DAR-DIA-093892e4-12
0.204

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Cc1cncc(N(Cc2ncc[nH]2)C(=O)Cn2c(-c3scnc3C)nc3ccccc32)c1

BAR-COM-4e090d3a-32
0.203

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C=CC(=O)N1CCCN(Cc2ccccc2)CC1

ANT-OPE-c0c3e7cc-1
0.202

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O=C(Cc1ccc(Cl)cc1)Nc1cncc2ccccc12

RAL-THA-2d450e86-2
0.202

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Cc1ccc(Cn2c(=O)c(=O)n(CC(=O)N3CCC4(CC3)OCCO4)c3cccnc32)cc1

MAR-TRE-3e4e6814-35
0.202

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COc1cc(Cl)cc(CN(C(=O)Cn2nnc3ccccc32)c2ccc(N(C)C)cc2)c1

DAR-DIA-093892e4-3
0.202

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C=C(CCn1c(C2CCCN(C(=O)CCl)C2)nc2ccccc21)Nc1cnccc1C

PAU-UNI-b6a619a1-1
0.202

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O=C(Cc1cc(Cl)cc(Cl)c1)Nn1cnc2ccccc21

BAR-COM-0f94fc3d-12
0.200

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Cc1nnc2c(=O)n(CC(=O)NCc3ccc(Cl)cc3)c3cccnc3n12

MAR-TRE-4b834d9a-6
0.200

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O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(N2CCCCC2)cc1

ALP-POS-6d04362c-3
0.200

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O=C(Cn1c(=O)n(C2CCCC2)c2ncccc21)NCc1ccc(Cl)cc1

MAR-TRE-04c86cea-36
0.200

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Cc1ccnc(SCc2cc(=O)n3c4ccccc4nc3n2Cc2ccccc2)n1

MAR-TRE-f5c2d31c-46
0.200

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O=c1c(Nc2cccc(Cl)c2)c(Nn2nnc3ccccc32)c1=O

DAR-DIA-2964957d-7
0.200

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O=C(Cn1nnc2ccccc21)NCc1cccc(Cl)c1

MAT-POS-3b92565d-13
0.200

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Cn1c(CNC(=O)CCCn2ccc3ccccc32)nc2ccccc21

AAR-UNI-c25c2f1e-11
0.200

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Oc1ccccc1CN1CCN(c2nc3ccccc3[nH]2)CC1

SWA-SYN-40d44a84-1
0.200

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O=C(Nc1cncc2ccc(CN3CCNCC3)cc12)[C@@H]1COc2ccc(Cl)cc21

ERI-UCB-b3e6b0c2-6
0.198

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O=C(Nc1cncc2ccccc12)C1(CN2CCCC2)CCNc2ccc(Cl)cc21

DAR-DIA-ecdbc7dd-8
0.198

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CN(C)c1ccc(N(Cc2cc(Cl)cc(C3CC3)c2)C(=O)Cn2nnc3ccccc32)cc1

DAR-DIA-093892e4-2
0.198

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COc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)Nc3ccccc3F)c2=O)cc1

MAR-TRE-b77b7921-42
0.198

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

VLA-UCB-34f3ed0c-2
0.198

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O=C(Nc1cc(Cl)nc2ccccc12)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-14
0.198

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Cc1cccc(CN2CCN(c3nc4ccccc4nc3C)CC2)c1

RED-RED-10c9212c-24
0.198

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CC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C)CN1CCCC1

VOL-CHA-d666e5ae-4
0.198

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NC(=O)C1CCN(Cc2nc(O)c3ccccc3n2)CC1

MAR-TRE-f5c2d31c-48
0.198

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O=C(Cn1nnc2ccccc21)N(Cc1cccc(Cl)c1)c1ccc(N2CCOCC2)cc1

CHO-MSK-00c5269a-4
0.196

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O=C(Nn1nnc2ccccc21)N(Cc1ccoc1)c1ccc(N2CCCCC2)cc1

ALP-POS-bad7201a-2
0.196

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c1ccc(OC2CCN(Cc3ccsc3)CC2)c(CNc2nc3ccccc3[nH]2)c1

MAK-UNK-a7992eb3-12
0.196

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COc1ccc(-n2c(=O)n(CC(=O)NCc3ccc(Cl)cc3)c3cccnc32)cc1

MAR-TRE-d0525fbf-9
0.196

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O=C(Cn1c(=O)n(C2CCCCC2)c2ncccc21)NCc1ccc(Cl)cc1

MAR-TRE-f6f5f473-16
0.196

View
CN(C)c1ccc(N(Cc2cc(Cl)cc(Cl)c2)C(=O)Cn2nnc3ccccc32)cc1

DAR-DIA-093892e4-7
0.196

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O=C1N(Cc2ccc(Cl)cc2Cl)CCN1c1cncc2ccccc12

JUL-TUD-06b2044f-112
0.196

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Cn1c([C@@H](NC(=O)Cc2ccncc2)c2ccccc2)nc2ccccc21

BAR-COM-655b106d-2
0.196

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Cn1c(-c2cn(C(=O)CCl)c3cc(O)ccc23)nc2ccccc21

SEB-HKI-06b43755-2
0.196

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Nn1c(SCC(=O)c2ccc(Cl)cc2)nc2ccccc2c1=O

KRI-MAR-d2e3ef86-17
0.196

View
O=C(Cn1cnc2ccccc21)Nc1cccc(Cl)c1

JIN-POS-6dc588a4-1
0.196

View
O=C(Cn1cnc2ccccc21)Nc1cccc(Cl)c1

BEN-DND-61647d40-13
0.196

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O=C(Cn1cnc2ccccc21)Nc1cccc(Cl)c1

BEN-DND-02317c5c-11
0.196

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O=CC(=O)N1CCN(Cc2cccc(Cl)c2)CC1

JOH-UNI-0e1753c1-2
0.195

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Clc1cccc(CN2CCOCC2)c1

AAR-POS-0daf6b7e-29
0.195

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Clc1cccc(CN2CCOCC2)c1

JOH-IMS-1436231f-6
0.195

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O=C(Cn1c(=O)n(-c2ccccc2)c2ncccc21)NCc1ccc(Cl)cc1

MAR-TRE-04c86cea-21
0.194

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COc1ccc(Cl)cc1CC(=O)Nn1cnc2ccccc21

MAT-POS-3b92565d-10
0.194

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O=C(Cn1nnc2ccccc21)Nc1cccc(Cl)c1

BEN-DND-02317c5c-12
0.194

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O=C(Cn1nnc2ccccc21)Nc1cccc(Cl)c1

MAT-POS-bfb445d4-1
0.194

View
O=C(Cn1nnc2ccccc21)Nc1cccc(Cl)c1

MAT-POS-3b92565d-14
0.194

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O=C(Cn1nnc2ccccc21)Nc1cccc(Cl)c1

BEN-DND-61647d40-12
0.194

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Clc1cccc(CN2CCC(c3ccc4cc3NC4)CC2)c1

SAD-SAT-7d5528d9-24
0.194

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Discussion:

Contributor: Ameya D Bendre, National centre for cell science - Thu, 26 Mar 2020 15:24:16 +0000