Molecule Details

LIZ-THE-60d741c6-1 View Submission
CC(=O)C1CNC2CN(CC(N)=O)CC2C1
Molecular Properties
SMILES:
CC(=O)C1CNC2CN(CC(N)=O)CC2C1
MW: 225.292
Fraction sp3: 0.82
HBA: 4
HBD: 2
Rotatable Bonds: 3
TPSA: 75.43
cLogP: -1.0294
Covalent Warhead: ✗
Covalent Fragment: ✔️

Ketones

Ketone

NC(=O)[C@H]1CCC[C@H]1c1ccsc1

AAR-POS-d2a4d1df-14

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O=C(CCl)N1CCN(C(=O)c2cccs2)CC1

AAR-POS-0daf6b7e-16

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

MAR-TRE-fffca54f-94
0.230

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

MAK-UNK-ec98eaf6-29
0.203

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CC(=O)[C@@H]1CN(C(=O)CCl)C[C@H](CC(N)=O)N1C(C)=O

DAN-PUR-3907f623-2
0.203

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CC(=O)[C@@H]1C2C[C@@](CC(N)=O)(CN2C(=O)CCl)N1C(C)=O

MAK-UNK-ec98eaf6-31
0.190

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O=S(=O)(c1ccccc1)N1CCN(CC2CO2)CC1

PEI-IMP-3d837503-5
0.187

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CC(=O)N1CC2CC1CN2C(=O)CCl

MAK-UNK-3f402c2b-29
0.185

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O=C(Cc1cncnc1)CN1CCNCC1

MAK-UNK-748f8b7a-1
0.178

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N=C(N)N1C(C(=O)NC(CCS)C(=O)C(N)=O)CC2CC21

BEL-FAC-240e5663-1
0.177

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CC(=O)C1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-15
0.176

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

DAN-PUR-3907f623-1
0.176

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

ALE-WAB-91866d3a-3
0.174

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

MAR-TRE-0fda4e82-57
0.173

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

MAK-UNK-750cfbcc-1
0.172

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Cc1ccncc1N1C(=O)CCN(CC(N)=O)C1=O

KIM-UNI-60f168f5-4
0.171

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NC(=O)c1cc(S(=O)(=O)N2CCC(C(N)=O)CC2)cs1

MAR-TRE-fd17a9b8-16
0.169

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CCN1C[C@H](C(=O)Nc2ccc(N)nc2)CC1=O

MAR-TRE-7f7bb9f0-86
0.169

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COc1ccc(C2(CC(=O)N3CCC(C(N)=O)CC3)CCCCC2)cc1

WAR-XCH-72a8c209-3
0.169

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NC(=O)CN1CCCN(C(=O)CCSc2ccc(F)cc2)CC1

RED-RED-10c9212c-2
0.169

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CCNC(=O)c1cc(S(=O)(=O)N2CCC(C(N)=O)CC2)ccc1OC

MAR-TRE-fd17a9b8-50
0.169

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CCOC(=O)C1CCN(S(=O)(=O)c2csc(C(=O)NC)c2)CC1

MAR-TRE-fd17a9b8-64
0.169

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CC(=O)N1CCN(S(=O)(=O)c2cc(F)cc(F)c2)CC1

ALE-MCD-a1893bfb-1
0.167

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O=C(CCl)N1CCN(S(=O)(=O)C2CCCCC2)CC1

DRR-IMP-11d47bff-1
0.167

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CS(=O)(=O)N1C2CC(C1c1ccccc1)N(C(=O)CCl)C2

MAK-UNK-df1a028e-7
0.167

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CC(=O)NC(CC(N)=O)C1CN(C(O)CCl)CCN1C(C)O

DAV-CRI-e1c2b579-1
0.167

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CCn1cnnc1NC(=O)[C@@H]1CCOc2ccc(Br)cc21

JAG-UCB-c61058a9-16
0.165

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CCC(O)N1CCN(C(O)CCl)CC1C(CC(N)=O)NC(C)=O

DAV-CRI-e1c2b579-6
0.165

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O=C(Cc1cncnc1)CN1CCOCC1

MAK-UNK-748f8b7a-11
0.164

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NC(=O)C1CCN(C(=O)CCl)CN1

MAK-UNK-704ed37c-14
0.164

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CC(=O)N1CCC(C(=O)SCF)CC1

GIA-UNK-995df016-6
0.164

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C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O

SHA-THE-408e7524-3
0.164

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CC(=O)NC(=O)C(CC1C=CNC1=O)NCC1C[C@H](C(N)=O)[C@H](C2CCSC2)C1

SAG-UNI-75aa781c-3
0.163

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CC(=O)NC(CC(N)=O)C1CN(C(O)CCl)CCN1C(O)CO

DAV-CRI-e1c2b579-7
0.163

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CNC(=O)c1cc(S(=O)(=O)N2CCC(C(N)=O)CC2)ccc1OC

MAR-TRE-fd17a9b8-47
0.163

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C[C@@H]1CN(Cc2cccc3cc([C@H]4C[C@@H]4N)c(N4CCN(C)CC4)nc23)CCN1C(=O)CCl

BOG-INS-01af3fef-1
0.162

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CC(=O)N(CC(N)=O)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-92
0.162

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Cn1ncc2c(=O)[nH]c(CN3CCCC(C(=O)c4ccccn4)C3)nc21

MAR-TRE-c8530538-95
0.162

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CCCNC(=O)c1cc(S(=O)(=O)N2CCC(C(N)=O)CC2)ccc1OC

MAR-TRE-fd17a9b8-22
0.161

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CC(O)N1CCN(C(O)CCl)CC1C(CC(N)=O)NC(=O)CN

DAV-CRI-e1c2b579-5
0.161

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NCC(=O)N1CNC1

ASH-UNK-e28bb067-3
0.161

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CC(=O)N1[C@@H](CC(N)=O)C2C[C@]1(C(C)=O)CN2C(=O)CCl

MAK-UNK-ec98eaf6-30
0.160

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COc1ccc(C2CC(F)S(N)=NN2C(=O)Cc2ccccn2)cc1OC

JON-UNI-93996c9d-7
0.160

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NC(=O)C1CCN(CC(=O)Nc2ncc3c(n2)CCCC3=O)CC1

MAR-TRE-fd17a9b8-98
0.160

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Cc1cccc(CN2C3CC([C@H]2CC(N)=O)N(C(=O)CCl)C3)c1

MAK-UNK-10799360-3
0.160

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Cc1cccc(C2(N3CC4CC3CN4C(=O)CCl)CC(C(N)=O)C2)c1

MAK-UNK-10799360-5
0.160

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O=C(NCc1nnc2n1CC(C(=O)O)C2)c1cncnc1

MAR-TRE-e82e6c98-8
0.159

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CC(=O)Nc1ccc(S(=O)(=O)N2CCN(Cc3ccco3)CC2)cc1

MAR-TRE-fd17a9b8-74
0.159

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CC(=O)CNCC1(CC2=CCNC=C2NC(N)=O)CS1

JAL-FNM-d23a1651-1
0.159

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CC1CC(C(N)=O)c2ccccc2N1Cc1cc(F)cc2cccnc12

UNK-UNK-2ede4078-52
0.158

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

MAR-TRE-2fd8122f-30
0.158

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CC(=O)N1CCN(Cc2ccc(-c3cc(C)ncn3)c(Cl)c2)CC1

BEN-VAN-c986b20b-3
0.157

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CC(=O)N1CCN(Cc2ccc(-c3cc(C)ncn3)c(F)c2)CC1

BEN-VAN-c986b20b-2
0.157

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CC(=O)N1CCN(CC2CCc3ccc(S(N)(=O)=O)cc3N2)CC1

HEI-REL-0c990a45-2
0.157

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NC(=O)C1CCCN(C(=O)CCl)C1

SAD-SAT-65574d3f-6
0.157

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CNC(=O)N1CCN(C(C)=C(CO)SC)CC1

JON-UNI-57097b3f-3
0.157

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Cc1cccc(CS(=O)(=O)N2CCC(C(N)=O)CC2)c1

JAG-UCB-ef2c0e8e-8
0.157

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COc1ncc(NC(=O)[C@@H]2C[C@H]3CCCC[C@H]3N2)cc1C(N)=O

MAR-TRE-04c86cea-94
0.156

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COC(=O)C(c1ccccc1Cl)N1CCC(SC(C)=O)/C(=C\C(=O)O)C1

JOH-UNI-a5c0a47e-4
0.156

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NC(=O)CCCC(Cl)C(=O)N1CC2CC1CN2Cc1cccc(F)c1

MAK-UNK-10799360-28
0.156

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CN1CCN(C(=O)C2C[C@@H]3CC[C@H](C2)N3C(=O)CCl)CC1

ALE-SYG-bac15da4-1
0.156

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NC(=O)CC[C@@H](CN1N=CC(O)C1=O)NC(=O)C1=CC=CC1

JAR-IMP-dd656357-9
0.156

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CCN(Cc1cc(Cl)c(Cl)cc1OC)C(=O)C1CCN(C(C)=O)C1

JUL-TUD-06b2044f-114
0.156

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COc1ccc(S(=O)(=O)N2CCC(C(N)=O)CC2)cc1C(=O)NC(C)C

MAR-TRE-fd17a9b8-4
0.156

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CCOC(=O)[C@@H]1CCCN(C(=O)Cn2c(=O)c(=O)n(C)c3ncccc32)C1

MAR-TRE-d0525fbf-100
0.155

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CN1CCN(C(=O)CN2CCNCC2)CC1

MAK-UNK-b1917cc8-3
0.155

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CC1CN(Cc2cccc(Cl)c2)CCN1C(=O)CCl

MED-COV-4280ac29-13
0.155

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CC1CN(Cc2ccc(Br)s2)CCN1C(=O)CCl

JOH-UNI-27ac80fd-29
0.155

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CCOC(=O)/C=C/N1CCN(S(=O)(=O)c2ccccc2)CC1

PEI-IMP-3d837503-1
0.155

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Cc1ccncc1N1C(=O)CCN(CCC(N)=O)C1=O

KIM-UNI-60f168f5-6
0.155

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CC(O)N1CCN(C(O)CCl)CC1C(CC(N)=O)NC(N)=O

DAV-CRI-e1c2b579-2
0.155

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CCc1ccc(S(C)(=O)=O)cc1C(=O)N1CCC(C2CCNC2)CC1

LON-WEI-b2874fec-13
0.154

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O=C(Cl)CN1CCN(S(=O)(=O)C2=CC(F)=C3C=CC=[SH]3=C2)CC1

ELV-MCD-e78941c9-1
0.154

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CC(=O)N1CCN(CC2=CC=CC3N=C(CCN)C=C23)CC1

VIC-UNI-33d4332f-2
0.154

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CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

MAR-TRE-6a44bbf2-78
0.154

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

MAK-UNK-95198336-10
0.154

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CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

MAK-UNK-7c9d1431-13
0.154

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Cc1n[nH]c(C(=O)N2CCC3CN(Cc4nnsc4Cl)CC32)c1O

KUS-THE-322b9b63-1
0.153

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CCn1cnnc1NC(=O)C1CCOc2ccc(Cl)cc21

RAL-THA-b74298ba-2
0.153

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COc1cccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

PEI-IMP-ca0b2813-3
0.153

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

MAR-TRE-67513f76-65
0.153

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C=CC(=O)NC[C@@H]1C[C@H](F)CN1c1nnc(C)o1

DAV-IMP-59dd6621-5
0.153

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CCN(Cc1ccon1)C[C@@H]1CC[C@H](C(N)=O)C1

LIZ-THE-8e85e675-2
0.153

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CC(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-6435e6c2-11
0.153

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CC(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-4c6b313a-1
0.153

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CC(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-6435e6c2-10
0.153

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

MAR-TRE-c8530538-63
0.152

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CC(=O)N1CCN(Cc2cn(-c3cccc(S(N)(=O)=O)c3)nn2)CC1

NIM-UNI-02269248-3
0.152

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O=C(Cl)N1CCN(Cc2cc(O)ccc2O)CC(c2cc(O)ccc2O)C1

AVI-UNI-c9bf710f-2
0.152

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CCc1cc(-c2ccc(CN3CCN(C(C)=O)CC3)cc2F)ncn1

BEN-VAN-c986b20b-4
0.152

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Cc1cccnc1NC(=O)C1CC2CC1CN2C(=O)CCl

MAK-UNK-90d0606b-9
0.152

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CCc1cc(-c2ccc(CN3CCN(C(C)=O)CC3)cc2Cl)ncn1

BEN-VAN-c986b20b-5
0.152

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CC(=O)N1CCC(Oc2ccsc2)NC1

MAK-UNK-212f693e-3
0.152

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CC(=O)c1cc(C#N)c(SCC(N)=O)nc1C

MAR-TRE-6c5ef77a-31
0.152

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NC(=O)c1cc(S(=O)(=O)N2CCC(C(=O)O)CC2)cs1

MAR-TRE-fd17a9b8-15
0.152

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COC(=O)c1ccc(S(N)(=O)=O)cc1CCCCCCCS(O)(O)N1CCN(C(C)=O)CC1

AND-UNI-23ac02e4-1
0.152

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CS(=O)(=O)c1ccccc1C(=O)N1CCC(C2CCNC2)CC1

LON-WEI-b2874fec-12
0.151

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O=C(CCl)N1CCN(Cc2cc(O)ccc2O)C[C@@H]1O

NEH-REV-107bcf72-4
0.151

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CC(=O)N1CC(Oc2csc(CCl)n2)CC1C(=O)O

MAR-TRE-36bf7dba-29
0.151

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CC(=O)N1CCN(Cc2ccc3ccc(S(N)(=O)=O)cc3c2)CC1

JAN-GHE-1d98ec1c-1
0.151

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O=C(CCl)N1CC2CC1CN2Cc1cc(O)ccc1O

MAK-UNK-df1a028e-1
0.151

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CCNC(=O)C(CC1C=CNC1=O)NCC1C[C@H](C(N)=O)[C@H](C2CCSC2)C1

SAG-UNI-75aa781c-1
0.151

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Discussion:

Contributor: Liz Morris, The Francis Crick Institute - Thu, 26 Mar 2020 16:03:56 +0000