Molecule: MAR-UCB-195bc32d-46

MAR-UCB-195bc32d-46 View Submission

$C/C1=C/C(=O)OC2CC(CCC(C)/C=C\C=C/CC1)OC(O)(C1CSC(=O)N1)C2$

Check Availability on Manifold

Molecular Properties
SMILES:	`C/C1=C/C(=O)OC2CC(CCC(C)/C=C\C=C/CC1)OC(O)(C1CSC(=O)N1)C2`
MW:	421.19
Fraction sp3:	0.64
HBA:	6
HBD:	2
Rotatable Bonds:	1
TPSA:	84.86
cLogP:	3.86
Covalent Warhead:	✗
Covalent Fragment:	✗

thioester

Filter44_michael_acceptor2

Ester

$C/C1=C/C(=O)OC[C@]23CCC(C(=O)O)=C[C@H]2O[C@@H]2C[C@@H](OC(=O)/C=C\C=C/C(=O)OCC1)[C@@]3(C)[C@]21CO1$

JUR-SOU-0920801e-8
0.195

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C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO

MAK-UNK-2f4e0e87-1
0.187

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$CC1=C[C@@H]2O[C@H]3C[C@@H]4OC(=O)/C=C\CC[C@@]5([C@H](C)O)OCC[C@@]6(O[C@@H]6C(=O)OC[C@]2(CC1)[C@@]4(C)[C@]31CO1)[C@H]5O$

BRU-UNI-248b30bc-21
0.184

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$*C[C@H](C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2$

PRA-UNK-83be99b4-1
0.171

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$CCC(C)C1OC2(CCC1C)CC1CC(C/C=C(/C)C(OC3CC(OC)C(OC4CC(OC)C(O)C(C)O4)C(C)O3)C(C)/C=C\C=C3\COC4C(O)C(C)=CC(C(=O)O1)C34O)O2$

FRA-DIA-6d2bfd8c-1
0.166

View

$CC1(O)CCC23COC(=O)C4OC45CCO/C(=C/C/C=C\C(=O)OC4CC6OC2C1CC6(O)C43C)C5O$

JUR-SOU-0920801e-2
0.166

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Cc1cc2c(cc1S(=O)(=O)N1CCC(C(=O)NCCC3=CCCCC3)CC1)OC(C)C(=O)N2

MAT-POS-b5746674-54
0.165

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Cc1ccc(S(C)(=O)=O)cc1S(=O)(=O)N1CCN(C(=O)C2CCN(C(=O)CCl)CC2)CC1

SAD-SAT-9a6c5cf3-7
0.165

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COC1=CCC(O)=C1[C@@H]1C=C(C)N(C(=O)[C@@H]2CC3=CCC(OC)=C3C(=O)O2)C2=C1C=CCC2

JAR-IMP-b007c7c2-2
0.163

View

C=C[C@@H]1C=C(C)[C@@H]2[C@@H]3[C@H](Oc4ccc(cc4)C[C@@]4(O)C[C@@H](C(=O)N4)C(=O)[C@@H]31)[C@@H]1[C@H](C)C[C@@H](C)C[C@]21C

BRU-UNI-248b30bc-35
0.163

View

C=CC(=O)N1CCC(C(=O)N2CCN(S(=O)(=O)c3cc(C)sc3C)CC2)CC1

SAD-SAT-b55127ae-3
0.162

View

CN(C)CCc1c[nH]c2ccc(C[C@@H]3COC(=O)N3)cc12

MAR-TRE-fffca54f-95
0.160

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TIM-UNK-7a1fe160-1
0.159

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O=C(CCl)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)CC1

SAD-SAT-f2e2579e-6
0.157

View

$C/C1=C/[C@@H](C)C/C=C\[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@]23C(=O)/C=C\C(=O)[C@@H]1O$

BRU-UNI-248b30bc-19
0.157

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C=C1C(=O)O[C@H]2[C@H]1CC[C@@](C)(O)[C@]13C=C[C@](C)([C@H]21)[C@@]1(C3)C(=O)O[C@H]2[C@H]1CC[C@]1(C)O[C@@]13CC=C(C)[C@H]23

BRU-UNI-248b30bc-34
0.156

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Cc1cccc(CN2CCN(c3cc(Cl)c(-c4cc5cnc(C6CCN(Cc7ccsc7)CC6)nc5[nH]c4=O)c(Cl)c3)CC2)c1

MAK-UNK-e4a48a85-15
0.156

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CC1CCC(OCc2ccsc2)C(CN2CCN(C(=O)CCl)CC2)C1

MAK-UNK-e4a48a85-24
0.153

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Cc1cnc2c(S(=O)(=O)N3CCN(C(=O)C4CCN(C(=O)CCl)CC4)CC3)cccc2c1

SAD-SAT-9a6c5cf3-4
0.152

View

MAK-UNK-7a704a63-11
0.151

View

MAK-UNK-c8c8f7e2-2
0.151

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CC12CCCC(O1)c1c(cc3c(c1O)C(=O)c1c(O)cc(O)cc1C3=O)O2

MAR-UNI-c84db004-19
0.151

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C[C@]12CCC[C@H](O1)c1c(cc3c(c1O)C(=O)c1c(O)cc(O)cc1C3=O)O2

BRU-UNI-248b30bc-49
0.151

View

$C/C=C(\C)C(=O)OC1C(C)=C2C(C1OC(=O)CCCCCCC)C(C)(OC(C)=O)CC(OC(=O)CCC)C1(O)C2OC(=O)C1(C)O$

PRA-UNK-58b85da7-1
0.149

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O=C(O)[C@@H]1CCCN1C(=O)C[C@@H](CNC(=O)[C@@H]1CSCN1)c1ccc(Cl)cc1

FAR-UNI-736b943a-4
0.148

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CC1COc2cc(Cl)c(Cl)cc2C1C(=O)Nc1cnnn1CC1CC1

JUL-TUD-06b2044f-7
0.148

View

O=C(O)[C@@H]1CCCN1C(=O)CC(CNC(=O)[C@@H]1CSCN1)c1ccc(Cl)cc1

AAR-POS-fca48359-7
0.148

View

Cc1ccc(S(=O)(=O)N2CCCN(C(=O)C3CCN(C(=O)CCl)CC3)CC2)cc1

SAD-SAT-9a6c5cf3-2
0.148

View

Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)C(C)S4)CC2)c1

MAR-LAB-ff9967db-9
0.147

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CCCC(Cl)C(=O)N1CCC(C(=O)N(C)C(C)C2=CCCC(C#N)=C2)CC1

ASH-SAT-43770c7d-6
0.147

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CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)C(C)S3)CC1

MAT-POS-b5746674-53
0.146

View

CC(C)CN(CC1=CCCC1)C(=O)NOc1ncccc1NC(=O)[C@@H]1C=NNC(=O)O1

JAR-IMP-b007c7c2-16
0.146

View

Cc1ccc(C(=O)O[C@H](CN2N=CC(O)C2=O)C2=CNOC2)s1

JAR-IMP-dd656357-5
0.145

View

JUL-TUD-06b2044f-8
0.145

View

Cc1ccc(CCC(=O)N2CCC3C(CCC(=O)N3C3CC3)C2)o1

NJA-MAN-b9fb953f-10
0.145

View

NJA-MAN-b8640440-1
0.145

View

COc1cc(Cl)c(NC(=O)[C@@H]2C[C@]23CCOc2ccccc23)cc1C

UNK-UNK-2ede4078-47
0.145

View

MAK-UNK-752736de-5
0.144

View

COc1cc(Cl)c(Cl)cc1OCCNC(=O)C1C(=O)Nc2cccc(OC)c21

VLA-UNK-eaa804fd-4
0.144

View

COc1ccccc1OC1CCCN(C(=O)c2c(C)c(=O)[nH]c3ccccc23)C1

MAT-POS-590ac91e-44
0.144

View

AAR-POS-fca48359-22
0.143

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

SAD-SAT-29425be4-1
0.143

View

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

EDG-MED-fe7487f8-2
0.143

View

EDG-MED-4b32601a-1
0.143

View

CC(C)(O)CC[C@H]1OC(C)(C)O[C@]1(C)[C@@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@H]5OC(C)(C)O[C@H]5C[C@]4(C)[C@H]3CC[C@]12C

BRU-UNI-248b30bc-53
0.143

View

CC12CCC(O)CC1(O)CCC1C2CCC2(C)C(c3ccc(=O)oc3)CCC12O

ZHA-UNK-6154d07a-13
0.143

View

O=C(CCl)N1CCC(C(=O)N2CCN(Cc3ccc(-c4ccccc4[N+](=O)[O-])s3)CC2)CC1

SAD-SAT-9a6c5cf3-3
0.143

View

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

ELV-MCD-e78941c9-1
0.143

View

C[C@H]1COC2=C1C(=O)C(=O)c1c2ccc2c1CCCC2(C)C

OLE-CAR-5b17bec5-13
0.143

View

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

SAG-UNI-75aa781c-1
0.142

View

Cc1cc(C2(N3CCN(C(=O)CCl)CC3)CC(C(N)=O)C2)c[nH]c1=O

STU-CHA-545e7bd3-2
0.142

View

Cc1oc(C2CCN(C(=O)CC3CCCCC3)CC2)nc1C(=O)N(C)C

MAT-POS-ea426761-43
0.142

View

MAK-UNK-7a704a63-17
0.142

View

MAK-UNK-c8c8f7e2-40
0.142

View

O=C(CCl)N1CCN(S(=O)(=O)c2ccc(CN3CCN(S(=O)(=O)c4cccc5cc(CN6CCN(S(=O)(=O)C7CCC(Cl)S7)CC6)c(CCc6ccsc6)cc45)CC3)s2)CC1

MAK-UNK-e05327b2-6
0.141

View

COC(C)(C)/C=C/C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C=O)CC[C@]12C

SAL-UNI-60119594-2
0.141

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$CO[C@@H]1[C@]2(O)C(=O)N3/C=C\C(C)(C)c4[nH]c5ccccc5c4/C=C\3C(=O)N2[C@]23[C@H](C)C(C)(C)N2c2ccccc2[C@]13O$

BRU-UNI-248b30bc-36
0.141

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COc1cccc2[nH]c(=O)cc(C(=O)NC3CCOc4cc(Cl)c(Cl)cc43)c12

ALP-POS-bea7b391-3
0.141

View

Cn1ncc2c(=O)[nH]c(CN3CCCC(OCc4ccccn4)C3)nc21

MAR-TRE-c8530538-99
0.141

View

$C[C@@H]1CS/C(=N\NC(=O)C(=O)[C@@H](NC(=O)C2CCCCCC2)C2CCOCC2)N1C$

MAT-POS-bfefc3ea-1
0.141

View

$C[C@@H]1CS/C(=N\NC(=O)C(=O)C(NC(=O)C2CCCCCC2)C2CCOCC2)N1C$

AAR-POS-dddeddbf-5
0.141

View

MAR-TRE-dab8f6ea-13
0.140

View

O=C(CCl)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)CC1

SAD-SAT-f2e2579e-7
0.140

View

CS(=O)(=O)N(CN(C(=O)NC1C=NCCC1)C1CCCCC1)C1C=CC=C1

AND-WAB-7d3788f1-1
0.139

View

Cc1ccnc2c1NC(=O)CN2C(=O)[C@@H]1CCN[C@@H](C)C1

MAR-TRE-7f7bb9f0-19
0.139

View

O=C(CCl)N1CCN(S(=O)(=O)C2=CC3OCOC3C=C2)CC1

SAD-SAT-bc31ec01-8
0.139

View

$CC(C)(CNC1CCC2(CC1)OOC1(/C=C\C=C/C=C\C1)O2)NC(=O)O$

LH_-UNK-b5bf7f01-1
0.138

View

NAU-LAT-8502cac5-5
0.138

View

C=S(=C)(c1ccsc1)N1CCN2C(=O)Nc3cnccc3C2C1

MAK-UNK-bdda130a-4
0.138

View

BRU-THA-a358fbdd-5
0.138

View

NS(=O)(=O)C1CCC2CCc3cc(C(=O)NNC(=O)CCl)sc3C2C1

SEL-UNI-cd366922-3
0.138

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(OCC3CCOCC3)s2)CC1

NIM-UNI-310206f0-70
0.138

View

Cc1ccc(Oc2cc(O)ccc2N(C)c2cc(S(N)(=O)=O)ncn2)c(CN2CCN(C(=O)CCl)CC2)c1

MAK-UNK-af83ef51-18
0.138

View

O=C(CCl)N1CCN(S(=O)(=O)C2CSCC(CCl)S2)CC1

SAD-SAT-bc31ec01-3
0.138

View

VLA-UNK-0ffe3317-5
0.137

View

Cc1sc(C(=O)Nc2cccnc2)cc1S(=O)(=O)N1CCOCC1

MAR-TRE-3e4e6814-92
0.137

View

O=C(N[C@H](CN1N=CC(O)C1=O)C1=CNOC1)C1=CCC(Cl)=C1

JAR-IMP-dd656357-3
0.137

View

C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NCCN1CCN(C)CC1)c1cccnc1

ERI-UCB-fbdd3ea1-10
0.137

View

O=C(CCl)N1CCC(C(=O)N2CCCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)CC1

SAD-SAT-f2e2579e-2
0.136

View

Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

WAR-XCH-79d12f6e-6
0.136

View

RHE-UNK-eb059eb9-1
0.136

View

AAR-POS-0daf6b7e-3
0.136

View

MAR-TRE-6a44bbf2-13
0.136

View

C[C@H]1O[C@H]2OC(=O)[C@]3(C)C[C@@H]4[C@](C)(C(=O)C=C5C(=CC(=O)OC5(C)C)[C@@]45CO5)[C@H](C1=O)[C@H]23

BRU-UNI-248b30bc-20
0.136

View

O=C(CCl)N1CCC(C(=O)N2CCCN(S(=O)(=O)c3cccs3)CC2)CC1

SAD-SAT-f2e2579e-8
0.136

View

C[C@@H]1C[C@H]2O[C@]3(O[C@@H]2C(C)(C)O)[C@H]1[C@@]1(C)CC[C@@]24C[C@@]25CC[C@H](O)C(C)(C)[C@@H]5CC=C4[C@]1(C)[C@H]3O

BRU-UNI-248b30bc-43
0.136

View

CN(C)S(=O)(=O)NCC1(CNC(=O)c2cncnc2)CCOCC1

MAR-TRE-be9ff7d2-54
0.136

View

C=CC(=O)N1CCC(C(=O)N2CCN(C(=O)Cc3ccccc3C)CC2)CC1

SAD-SAT-b55127ae-7
0.136

View

C=CC(=O)N1CCC(c2cc3c(cc2F)NC(=O)OC3(C#CC2CC2)C(F)(F)F)CC1

MAL-CSI-dcae516d-1
0.135

View

Cn1cc(Nc2nnc(C3CCC(=O)N3)n2CCN2CCCC(C)(C)C2)cn1

KUS-THE-322b9b63-8
0.135

View

Cc1cc(S(=O)(=O)N(c2cc(F)c(N3CCN(C(=O)CCl)CC3)c(F)c2)c2ncccn2)no1

NIM-UNI-310206f0-19
0.135

View

CNC(=O)[C@@H](CCSC)N1C[C@@H](C(=O)Nc2cncc3cccc(Cl)c23)c2ccccc2C1=O

BEN-DND-f6031113-3
0.135

View

SAD-SAT-1f400d17-8
0.135

View

NIR-THE-0d6461ce-9
0.135

View

COc1cc(Cc2cnc(N)nc2N)c2c(c1OC)OC(C1CC1)C=C2

MAR-TRE-3724962b-12
0.135

View

O=C(CCl)N1CCC(C(=O)N2CCCN(S(=O)(=O)c3ccc(Br)s3)CC2)CC1

SAD-SAT-f2e2579e-9
0.135

View

C=CC(=O)N1CCN(Cc2cccc(OC3CCCC(OC)C3)c2)CC1

MAK-UNK-10dfa458-14
0.135

View

COc1ccc(N2CCN(C(=O)CN(C)S(=O)(=O)c3ccc4c(c3)NC(=O)C(C)S4)CC2)cc1

MAR-LAB-ff9967db-32
0.135

View

O=C1CC(C(c2ccccc2)N2CCN(C(=O)CCl)CC2)CCN1

GIA-UNK-20b63697-9
0.134

View

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

MIC-FED-19b1f86d-1
0.134

View

Discussion:

Contributor: Mark Calmiano, UCB - Tue, 04 Aug 2020 13:01:53 +0000

Molecule Details

MAR-UCB-195bc32d-46 View Submission

Alerts 3

Inspired By 0

Inspiration For 0

Similar Molecules: Submitted by Others 100

Discussion: