Molecule Details

LIZ-THE-8e85e675-2 View Submission
CCN(Cc1ccon1)C[C@@H]1CC[C@H](C(N)=O)C1
Molecular Properties
SMILES:
CCN(Cc1ccon1)C[C@@H]1CC[C@H](C(N)=O)C1
MW: 251.33
Fraction sp3: 0.69
HBA: 4
HBD: 1
Rotatable Bonds: 6
TPSA: 72.36
cLogP: 1.3981
Covalent Warhead: ✗
Covalent Fragment: ✗

Cc1cc(CN(C)C(=O)NC2CC2)no1

AAR-POS-d2a4d1df-9

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

AAR-POS-d2a4d1df-14

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

LIZ-THE-8e85e675-1
0.413

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CCc1ccc(NC(=O)C2CCN(C(=O)CCl)CC2)nc1

MAK-UNK-c97f7c8f-2
0.233

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Cc1nnc2ccc(N3CCCC(C(=O)N4CCC(C(N)=O)CC4)C3)nn12

MAR-TRE-fd17a9b8-11
0.222

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CCc1nccc(CN2CCC(C(=O)N3CCOCC3)CC2)n1

MAR-TRE-dab8f6ea-45
0.217

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CCC(NC(=O)c1conc1CCl)C(=O)O

MAR-TRE-a78003aa-91
0.212

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Cc1cc(CN(C)C(=O)NC2CC2)no1

AAR-POS-d2a4d1df-9
0.212

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O=C(/C=C/c1cccs1)N1CCN(S(=O)(=O)Cc2ccon2)CC1

NAU-LAT-64f4b287-2
0.211

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Cc1cc(CN(CNC(=O)C2CCCCC2)C(=O)N/C=C/CC(C)C)no1

ALI-DIA-59c2fdb0-7
0.210

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CCC/C=C/NC(=O)N(CNC(=O)C1CCCCC1)Cc1cc(C)on1

ALI-DIA-59c2fdb0-8
0.210

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CN(CCNC(=O)c1ccon1)C(=O)c1ccc(C(N)=O)nc1

WIL-UNI-1faa9b10-54
0.207

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C=C(Cc1ccon1)C(=O)N1CCN(Cc2cccc(Cl)c2)CC1

SEA-TRI-146a67b6-1
0.206

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NC(=O)C1CCN(C(=O)c2ccccc2O)CC1

CLI-UNI-032f7715-3
0.205

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CCC(NC(=O)c1conc1CCl)C(=O)OC

MAR-TRE-a78003aa-67
0.205

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CC1CC(CN(CCO)Cc2ccc(Cl)c(Cl)c2)C1

UNK-UNK-2ede4078-89
0.205

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

RAF-SAT-b3ff87a1-1
0.205

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CC(C)n1cnnc1CNC(=O)C1CCOc2ccccc21

NAU-LAT-8502cac5-9
0.202

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NC(=O)C1CCC(c2nncs2)C1c1ccsc1

SCO-VAN-260d9628-3
0.200

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CC(NC(=O)c1conc1CCl)C(N)=O

MAR-TRE-a78003aa-34
0.200

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Cc1cc(CN(C(=O)CC2CC2)C(=O)C2CCOc3ccc(Cl)cc32)no1

DAR-DIA-6a508060-16
0.200

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CCc1ccc2c(c1)C(C(=O)Nc1nncn1C1CC1)CCO2

RAL-THA-6ca1b233-2
0.200

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CCC[C@H]1COc2ccc(Cl)cc2[C@@H]1C(=O)Nc1nncn1C1CC1

JAN-GHE-299e5c7e-4
0.198

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O=C(Cc1cncnc1)NC(=O)C1CC1

MAK-UNK-748f8b7a-14
0.197

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CCO/C=C/NC(=O)N(CNC(=O)C1CCCCC1)Cc1cc(C)on1

ALI-DIA-59c2fdb0-6
0.196

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

MAR-TRE-f6f5f473-80
0.196

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O=C(CNCC1CC1)Nc1ccc(NC(=O)C2CC2)nc1

MAR-TRE-04c86cea-84
0.195

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

MAR-TRE-f6f5f473-37
0.194

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CCOC(=O)CN(Cc1ccccc1)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-31
0.194

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CCOC(=O)C(Br)CNC(=O)c1conc1CCl

MAR-TRE-a78003aa-13
0.193

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

MAR-TRE-f6f5f473-81
0.193

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CC(=O)C1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-17
0.192

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O=C(CSc1ccccn1)N(c1ccon1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-20
0.192

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Cc1ccc2c(c1)[C@@H](C(=O)Nc1nncn1C1CC1)CCO2

EDG-MED-a20b5824-1
0.192

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Cc1nnc(NC(=O)[C@@H]2COc3ccc(Cl)cc32)n1C1CC1

JAG-UCB-c61058a9-1
0.192

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Cc1nnc(NC(=O)C2COc3ccc(Cl)cc32)n1C1CC1

JAG-UCB-47403a7c-1
0.192

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

MAR-TRE-fd17a9b8-50
0.191

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CC(C)Oc1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2ccon2)c2cccnc2)cc1

ALP-UNI-fe744232-24
0.191

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NC(=O)[C@H]1CC(CC2CC2)=C[C@H]1c1cccc(Cl)c1

DAR-DIA-43a5904b-10
0.191

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CCOC(=O)CC(=O)NC(=O)c1conc1CCl

MAR-TRE-a78003aa-28
0.190

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CCN(Cc1ccc2c(c1)OCCO2)C(=O)CCl

MAR-TRE-6a44bbf2-50
0.190

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Cc1cc(CN(C(=O)NC2CC2)C(=O)C(C)c2cccc(Cl)c2)no1

TRY-UNI-9f475305-8
0.190

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CC(CO)NC(=O)c1conc1CCl

MAR-TRE-a78003aa-30
0.190

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

WIL-UNI-de614146-12
0.190

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CCNC(=O)[C@@H]1C[C@H](N)CN1C(=O)c1ccnc(OC)c1

MAT-POS-ea426761-60
0.189

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

MAR-TRE-f6f5f473-63
0.189

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Cc1cc(CN(CC2C(O)CCCN2Cc2ccccc2)C(=O)CCl)no1

MAK-UNK-987948f6-1
0.189

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COC(=O)C(Cl)CNC(=O)c1conc1CCl

MAR-TRE-a78003aa-10
0.188

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

MED-UNK-e6e8ef8a-3
0.188

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COC(=O)C(C)CNC(=O)c1conc1CCl

MAR-TRE-a78003aa-8
0.188

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NC(=O)c1cc(S(=O)(=O)Nc2ccon2)cs1

MAR-TRE-fd17a9b8-86
0.188

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Cc1cc(C(=O)NCC2CCN2C(=O)c2cc(C(N)=O)ccn2)no1

WIL-UNI-1faa9b10-41
0.188

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CN1CC(C(=O)Nc2nncn2C2CC2)c2cc(Cl)ccc2C1=O

RAL-THA-5ed3c24e-2
0.188

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N#CC1CCCC(C(=O)C(=O)Nc2cnccc2C(N)=O)C1

SAD-SAT-89668ff1-7
0.188

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O=C(Nc1nncn1C1CC1)[C@@H]1CCc2ccccc2O1

JAG-UCB-c61058a9-15
0.188

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C=CC(=O)N(c1cc(CC2CC2)on1)C(C(=O)NC(C)(C)C)c1cccnc1

ERI-UCB-fbdd3ea1-31
0.187

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

MAR-TRE-fd17a9b8-47
0.187

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

MAR-TRE-f5c2d31c-48
0.187

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CC(C(N)=O)c1ccc(C#N)nc1

MAK-UNK-9955b1f3-10
0.187

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O=C(Nc1cncc2ccccc12)C1CN(Cc2ccon2)C(=O)c2ccc(Cl)cc21

PET-UNK-37251634-9
0.186

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O=C(Nc1cncc2ccccc12)C1CN(Cc2ccon2)Cc2ccc(Cl)cc21

ALF-EVA-0e90125c-9
0.186

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O=C(Nc1cncc2ccccc12)[C@@H]1CN(Cc2ccon2)C(=O)c2ccc(Cl)cc21

PET-UNK-37251634-1
0.186

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C[C@@H]1C[C@@H](C(=O)Nc2nncn2C2CC2)c2cc(Cl)ccc2O1

MIK-NEW-7f99bfc4-1
0.186

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CCN(Cc1ccc(-c2ccc(C(C)(C)C)cc2)s1)C(=O)C1CCN(C(=O)CCl)CC1

SAD-SAT-29425be4-1
0.186

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C[C@@H]1COc2ccc(Cl)cc2[C@H]1C(=O)Nc1nncn1C1CC1

EDG-MED-fe7487f8-2
0.186

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CC1(C)Oc2ccc(Cl)cc2[C@@H](C(=O)Nc2nncn2C2CC2)O1

EDG-MED-fe7487f8-11
0.186

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O=C(Nc1nncn1C1CC1)C1CCOc2ccc(C(F)F)cc21

RAL-THA-6ca1b233-4
0.186

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CCn1cnnc1NC(=O)[C@H]1COc2cc(Cl)ccc2C1

JAG-UCB-c61058a9-4
0.186

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

JAG-UCB-c61058a9-16
0.186

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CC1COc2ccc(Cl)cc2C1C(=O)Nc1nncn1C1CC1

EDG-MED-4b32601a-1
0.186

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C[C@H]1C[C@H](C(=O)Nc2nncn2C2CC2)c2cc(Cl)ccc2O1

RAL-THA-f8a0f917-3
0.186

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CCn1cnnc1NC(=O)C1CCOc2ccc(Cl)cc21

RAL-THA-b74298ba-2
0.186

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CCOC(=O)C(CC)NC(=O)c1conc1CCl

MAR-TRE-a78003aa-96
0.186

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COc1ccnc(CC2CCN(C(C)=O)CC2)c1OC

JON-UNI-bb9dc649-9
0.186

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

MAK-UNK-750cfbcc-1
0.186

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CC(C)(C)n1cnnc1NC(=O)[C@@H]1CCOc2ccccc21

ANT-OPE-66a89c65-1
0.186

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O=C(Nc1nncn1C1CC1)[C@@H]1COc2ccc(Cl)cc21

JAG-UCB-c61058a9-18
0.186

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O=C(Nc1nncn1C1CC1)[C@@H]1COc2ccc(Br)cc21

JAG-UCB-c61058a9-19
0.186

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O=C(Nc1nncn1C1CC1)C1COc2ccc(Cl)cc21

NAU-LAT-8502cac5-2
0.186

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O=C(Nc1nncn1C1CC1)C1COc2ccc(Cl)cc21

MIC-UNK-deda7a44-5
0.186

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NC(=O)[C@H]1CC(Cc2cncs2)=C[C@H]1c1cccc(Cl)c1

DAR-DIA-43a5904b-8
0.186

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CCC(=O)CNC(=O)c1conc1CCl

MAR-TRE-a78003aa-40
0.185

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Cc1cc(CN(C)C(=O)N(C2CC2)C2CC(c3ccccc3)CN(S(C)(=O)=O)C2)no1

PET-SGC-2aaf6909-1
0.185

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N#Cc1ccc(C(NC(=O)CN)C(N)=O)cn1

MAK-UNK-9955b1f3-11
0.185

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O=C(Nc1cncn1CC1CC1)C1COc2ccc(Cl)c(Cl)c21

JUL-TUD-06b2044f-87
0.184

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CCOC(=O)C(NC(=O)c1conc1CCl)C(C)=O

MAR-TRE-a78003aa-63
0.184

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CS(=O)(=O)NCC1CC[C@H](C(N)=O)[C@@H]1c1ccsc1

ASH-UNK-40b46b30-2
0.184

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

MAR-TRE-fd17a9b8-22
0.184

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Cc1ccc(S(=O)(=O)N2CCC(NC(=O)N(C)Cc3cc(C)on3)CC2)cc1

SIM-SYN-3099a863-1
0.184

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NC(=O)C1CCN(C(=O)c2csc(NCc3ccccc3)n2)CC1

MAR-TRE-fd17a9b8-6
0.184

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NCc1cc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2s1

MAT-POS-a2421bb6-3
0.183

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

ALI-DIA-59c2fdb0-5
0.183

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Cc1nccc(N2CCCn3nc(CCC(=O)N4CCOCC4)cc3C2)n1

MAR-TRE-dab8f6ea-42
0.183

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CC(C)NCCc1n[nH]c(NC(=O)[C@@H]2CCOc3ccc(Cl)cc32)n1

ROB-UNI-569bc02e-4
0.183

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COC(=O)C(NC(=O)c1conc1CCl)C(=O)OC

MAR-TRE-a78003aa-33
0.183

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CCN(C(=O)C1CCN(C(=O)CCl)CC1)C(CF)c1ccccc1

YOI-UNK-12211982-6
0.183

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CCN(C(=O)C1CCN(C(=O)CCl)CC1)C(CF)c1ccccc1

YOI-UNK-a533afbc-6
0.183

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

MAR-TRE-04c86cea-19
0.183

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C[C@@H]1OCCN[C@@H]1C(=O)Nc1ccc(NC(=O)C2CC2)nc1

MAR-TRE-d0525fbf-63
0.183

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COC(=O)C(CBr)CNC(=O)c1conc1CCl

MAR-TRE-a78003aa-3
0.182

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Cc1cc(CN(C)C(=O)C2CCOc3ccc(Cl)cc32)no1

DAR-DIA-6a508060-14
0.182

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CNC(=O)C1C=CC(/C(=C/N(C)C(=O)[C@@H]2CCCC[C@H]2CC(C)S(N)(=O)=O)SC)=N1

JON-UNI-4b544d07-7
0.182

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Discussion:

Contributor: Liz Morris, The Francis Crick Institute - Thu, 26 Mar 2020 16:34:42 +0000