Molecule Details

WIL-LEE-364b6ea8-2 View Submission
O=C(NC(=O)S(=O)(=O)C(=O)/C=C/C=C/O)C(=O)S(=O)(=O)CC1=CCCC=C1
Molecular Properties
SMILES:
O=C(NC(=O)S(=O)(=O)C(=O)/C=C/C=C/O)C(=O)S(=O)(=O)CC1=CCCC=C1
MW: 417.417
Fraction sp3: 0.2
HBA: 9
HBD: 2
Rotatable Bonds: 4
TPSA: 168.82
cLogP: 0.00970000000000071
Covalent Warhead: ✔️
Covalent Fragment: ✗

alpha_dicarbonyl

anhydride

thioester

acyclic C=C-O

diketo group

polyene

thioester

Activated double bonds (2)

Thiocarboxylic acids and their derivatives

α-Diketones

Filter41_12_dicarbonyl

Filter71_thio_anhydride

Filter81_Thiocarbamate

1,2-dicarbonyl not in ring

Long aliphatic chain

Oxalyl

Enol

Diene

Polyene

reactive_carbonyls

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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CCS(=O)(=O)NC1=C(S(=O)(=O)C(=O)C(=O)CC(N)=O)CC=C1

WIL-LEE-364b6ea8-34
0.180

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O=C(NCC1=COCC=C1)C(=O)S(=O)(=O)[C@@H]1C=C(O)CC1

WIL-LEE-364b6ea8-14
0.173

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COC1=C(C2=CCC(OS(=O)(=O)C(=O)NC(C)=O)=C2)C=CC1

WIL-LEE-364b6ea8-15
0.173

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CCNC(=O)S(=O)(=O)CCOC1=CCC=CC1=O

WIL-LEE-364b6ea8-5
0.170

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CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(N(C(=O)C3CCN(C(=O)CCl)CC3)C(C)C)c2)c1

MAK-UNK-8fdbca50-24
0.164

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CS(=O)(=O)C(=O)CNC(=O)[C@H](CO)C(=O)C1=CC=CCC1

WIL-LEE-364b6ea8-4
0.161

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O=C(CCl)N1CCN(S(=O)(=O)Nc2ccccc2O)CC1

SWA-SYN-6423ea73-2
0.161

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O=C(CCl)N1CCN(S(=O)(=O)Nc2ccccc2O)CC1

SWA-SYN-d2e6fa14-2
0.161

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CS(=O)(=O)NC(Cc1ccccc1)c1nnc(CN2CCC=C(F)C2)s1

MAK-UNK-8145c7a0-8
0.161

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O=C(Cn1cnc(S(=O)(=O)N2CCOCC2)c1)NCCC1=CCCCC1

MAT-POS-b5746674-85
0.161

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C=CC(=O)N1CCN(S(=O)(=O)C2=CC[SH]=C2)CC1

MAK-UNK-10dfa458-6
0.159

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NS(=O)(=O)CCNC(=O)c1cscc1CN1CCC(O)CC1

MAK-UNK-1cb0e944-12
0.158

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Cc1cc([C@H](C)CNCCCO)ccc1CS(N)(=O)=O

JOH-IMS-54aa76a2-5
0.158

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

JAG-UCB-ef2c0e8e-8
0.158

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O=C(CCl)N1CCN(S(=O)(=O)C2=CCC=C2)CC1

SAD-SAT-3a925b8b-9
0.157

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O=C(CCl)N1CCN(S(=O)(=O)C2=CC[SH]=N2)CC1

MAK-UNK-d4768348-4
0.157

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O=C(CCl)N1CCN(S(=O)(=O)C2=CC[SH]=C2)CC1

MAK-UNK-d4768348-1
0.157

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CC(=O)NC(/C=C/C(NC(=O)CCl)c1cccc(Cl)c1)c1ccc(O)cc1

DAV-CRI-25b90884-2
0.157

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CC1=CC=C1c1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

BAP-BUY-55f8bcae-1
0.156

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CC(C)C[C@@H]1CN(C(=O)CCl)CCN1Cc1cccc(S(N)(=O)=O)c1

SAD-SAT-c989feaa-9
0.156

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O=C(CCl)N1CCN(S(=O)(=O)C2=C(Cl)CC=C2)CC1

SAD-SAT-3a925b8b-6
0.156

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CC(=O)NC(=O)S(=O)(=O)CC(=O)CCOC1=CCC=CC1

WIL-LEE-364b6ea8-33
0.155

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C=CS(=O)(=O)CCC(=O)N1CCC(c2ccc(Cl)cc2)CC1

MAK-UNK-752736de-9
0.155

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CNC(=O)/C=C/CCS(=O)(=O)C(=O)C1=COC=CC1

WIL-LEE-364b6ea8-31
0.155

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CC(=O)C(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1

DAN-MCD-5c762fbe-1
0.154

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Cc1nc(-c2ccc(CNC(=O)C(=O)NCc3ccc(S(=O)(=O)N(C)C(C)C)cc3)cc2)no1

VIJ-CYC-1a381570-7
0.154

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C=CC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1

BEN-DND-03ad4429-3
0.154

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C=CC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1

MAK-UNK-10dfa458-5
0.154

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CC(=O)N1CCN(C(=O)C(=O)[C@H](C[C@@H]2CCNC2=O)NC(=O)[C@H](CC(C)C)NS(=O)(=O)NCc2ccccc2)CC1

YUN-WES-58b0dbae-1
0.153

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C=CS(=O)(=O)N1CCN([C@@H](c2cc(Cl)cc(CCS(N)(=O)=O)c2)c2cccs2)CC1

SEA-TRI-6cb4f71a-1
0.153

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O=C(CCl)Nc1cccc(S(=O)(=O)N2CCSCC2)c1

IND-SYN-6c8299e8-9
0.153

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

NAU-LAT-64f4b287-2
0.152

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Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1C

MAK-UNK-7c9d1431-8
0.152

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Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1C

MAR-TRE-6a44bbf2-26
0.152

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O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2F)CC1

AAR-POS-d2a4d1df-34
0.152

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O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2F)CC1

MAR-TRE-6a44bbf2-8
0.152

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O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2F)CC1

DRR-IMP-dff87f5e-5
0.152

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O=C(CCl)N1CCC(S(=O)(=O)C2=CC[SH]=C2)CC1

MAK-UNK-d4768348-6
0.152

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O=C(CCl)N1CCc2cccc(CS(=O)(=O)Nc3cc(CN4CCC(O)CC4)cs3)c2C1

NIY-UNK-62612a68-6
0.152

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CC(=O)N1CCN(CC(=O)Nc2cccc(S(N)(=O)=O)c2)CC1

JAN-GHE-1d98ec1c-7
0.152

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CC(=O)N1CCN(CC(=O)Nc2cccc(S(N)(=O)=O)c2)CC1

LON-WEI-b8d98729-4
0.152

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CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2ccc(N(C(=O)C3CCN(C(=O)CCl)CC3)C(C)C)nc2)c1

MAK-UNK-8fdbca50-23
0.152

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COCc1cccc(NS(=O)(=O)c2cccc(C(=O)O)c2)c1

MAR-TRE-fd17a9b8-52
0.152

View
O=C(CCc1cccc(-c2cccc(=O)[nH]2)c1)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1

HUB-UNK-9845d277-10
0.151

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CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cncc(C(C)N(C)C(=O)C3CCN(C(=O)CCl)CC3)c2)c1

MAK-UNK-8fdbca50-7
0.151

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C=CC(=O)N1CCC(C(=O)NC(C)c2cccc(S(N)(=O)=O)c2)CC1

SAD-SAT-1f400d17-4
0.151

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O=C(CCl)N1CCN(S(=O)(=O)c2cpcc(Cl)c2)CC1

SAD-SAT-bc31ec01-4
0.151

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C=CC(=O)N1CCN(C(C)CCc2ccccc2)CC1

MAK-UNK-10dfa458-9
0.151

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CNCc1cc(-c2cc(N(C(=O)C3CCN(C(=O)CCl)CC3)C(C)C)ccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-8fdbca50-30
0.150

View
O=C(CNS(=O)(=O)c1cccc(F)c1)NC(CO)c1cccc(F)c1

WIL-UNI-1faa9b10-6
0.150

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CC(NC(=O)CCc1cccc(S(N)(=O)=O)c1)N1CCC(O)CC1

MAK-UNK-1cb0e944-9
0.150

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O=C(NC1C2CC(C1NCc1ccccc1)N(C(=O)CCl)C2)c1ccccc1

MAK-UNK-10799360-2
0.150

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C=CC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1

PEI-IMP-3d837503-2
0.149

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CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cncc(N(C(=O)C3CCN(C(=O)CCl)CC3)C(C)C)c2)c1

MAK-UNK-8fdbca50-22
0.149

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O=C(CN1C(=O)c2ccccc2C1=O)NCc1ccc(C(=O)O)cc1

MAR-TRE-fd17a9b8-91
0.149

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Cc1ccc(C(=O)NCCN2CCOCC2)cc1C

MAR-LAB-ca4662a6-5
0.149

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C=CC(=O)N(c1ccc2c(c1)C=CCCC2)C(C(=O)NC(C)(C)C)c1cccnc1

LON-WEI-adc59df6-102
0.149

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NS(=O)(=O)c1cc(C(=O)NCc2c(F)cccc2Cl)ccc1F

WIL-UNI-1faa9b10-25
0.149

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CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(C(C)N(C)C(=O)C3CCN(C(=O)CCl)CC3)c2)c1

MAK-UNK-8fdbca50-9
0.148

View
O=C(Cc1cccc(-c2cccc(=O)[nH]2)c1)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1

HUB-UNK-9845d277-12
0.148

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CNCc1cc(-c2ccc(N(C(=O)C3CCN(C(=O)CCl)CC3)C(C)C)cc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-8fdbca50-28
0.148

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CSCCC(NS(=O)(=O)/C=C/c1ccccc1)C(=O)N1CCN(C(=O)c2ccco2)CC1

TAT-ENA-80bfd3e5-41
0.148

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O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2)CC1

MAR-TRE-6a44bbf2-21
0.148

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CC(C)CC(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-7
0.148

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O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2)CC1

MAK-UNK-7c9d1431-9
0.148

View
C=CC(=O)N1CCN(S(=O)(=O)C2=CCC=C2)CC1

SAD-SAT-3a925b8b-10
0.148

View
O=C(CCl)Nc1cccc(S(=O)(=O)N2CCCC2)c1

MAR-TRE-6a44bbf2-43
0.147

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O=C(CCl)Nc1cccc(S(=O)(=O)N2CCCC2)c1

AHN-SAT-de2502ba-6
0.147

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CCc1ccc(N(C(C)C(=O)Nc2cccnc2)S(C)(=O)=O)cc1

KEI-TRE-d5e2018a-69
0.147

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CNC1=C(CC(=O)C/C=C/S(=O)(=O)C(=O)C(=O)C(=O)C(=O)S(=O)(=O)C(C)=O)CCC1

WIL-LEE-364b6ea8-3
0.147

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O=C(Nc1ccccc1C(F)(F)F)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-7
0.147

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NS(=O)(=O)c1ccc2ccc(CC3CC4CC3CN4C(=O)CCl)cc2c1

MAK-UNK-ec98eaf6-35
0.147

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Cc1cc(CNC(=O)CCl)cc(C)c1O

MAK-UNK-f983951f-11
0.146

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O=C(CCl)NOCc1ccccc1

MAK-UNK-f983951f-13
0.146

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CNCc1cc(-c2cc(C(C)N(C)C(=O)C3CCN(C(=O)CCl)CC3)ccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-8fdbca50-14
0.146

View
CC(C)N(C)C(=O)C1CCN(C(=O)C(Cl)NCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)CC1

MAK-UNK-8fdbca50-33
0.146

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=CN(C(=O)C2CCN(C(=O)CCl)CC2)C(C)C)c2cccnc2)c1

MAK-UNK-8fdbca50-20
0.146

View
CC(C)N(C)/C(=C/NCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)C1CCN(C(=O)CCl)CC1

MAK-UNK-8fdbca50-39
0.146

View
O=C(CCl)NCc1ccccc1S(=O)(=O)N1CCCCC1

MAR-TRE-6a44bbf2-30
0.146

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N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-7
0.146

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O=C(CCl)NCc1ccccc1S(=O)(=O)N1CCCCC1

AHN-SAT-de2502ba-2
0.146

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N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CCl)CC1

AAR-POS-d2a4d1df-37
0.146

View
CC(=O)NCCc1c[nH]c2c(NS(=O)(=O)Cc3ccc4[nH]ncc4c3)cc(F)cc12

GAB-REV-4a4e2ff3-12
0.145

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O=C(O)C(=O)NC(=O)S(=O)(=O)O

WIL-LEE-364b6ea8-27
0.145

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CCOC(=O)/C=C/C(CC1CCNC1=O)OCC(CC(=O)CC(CN)NCc1coc(C)c1)c1c[nH]cn1

MAD-FNM-699002a3-1
0.145

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O=C(CCl)Nc1ccc(S(=O)(=O)N2CCCC2)cc1

MAR-TRE-6a44bbf2-89
0.144

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O=C(CCl)N1CCN(S(=O)(=O)c2ccoc2)CC1

SAD-SAT-3a925b8b-2
0.144

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C=CC(=O)NCc1ccccc1S(=O)(=O)NC

JUA-UNI-a9dfaed1-3
0.144

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COC1COCC1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-be9ff7d2-72
0.144

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CS(=O)(=O)NCC(c1ccccc1)N1CCN(C(=O)CCl)CC1

SEL-UNI-cd366922-2
0.144

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O=C(CCl)Nc1cccc(S(=O)(=O)N2CCCCC2)c1

AHN-SAT-de2502ba-5
0.144

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Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCl

AHN-SAT-de2502ba-10
0.144

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

PEI-IMP-3d837503-1
0.144

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CC(=O)N1CCC(C(F)C(C#N)c2cccc(F)c2S(N)(=O)=O)CC1

JON-UIO-066ce08b-6
0.144

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

MAK-UNK-10dfa458-12
0.144

View
O=CC(=O)CSC(=O)C(=O)CC(=O)S(=O)(=O)C1=CC(CCNO)=CC1

WIL-LEE-364b6ea8-7
0.144

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C=CC(=O)NCCC(=O)N1CCOC(c2ccc(F)c(Cl)c2)C1

SAD-SAT-1f400d17-3
0.144

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O=C(NCc1cccc(S(=O)(=O)N2CCCCC2)c1)Nc1cccnc1

MAK-UNK-009ebe36-7
0.144

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CNCc1cc(-c2ccc(C(C)N(C)C(=O)C3CCN(C(=O)CCl)CC3)cc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-8fdbca50-13
0.144

View
CC(C)(C)OC(=O)Nc1ccc(-c2cccc(CCC(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)c2)[nH]c1=O

HUB-UNK-9845d277-9
0.144

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Discussion:

Contributor: William McCorkindale, Lee Group, University of Cambridge - Wed, 25 Mar 2020 11:04:13 +0000