Molecule: PRA-UNK-58b85da7-1

PRA-UNK-58b85da7-1 View Submission

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

Check Availability on Manifold

Molecular Properties
SMILES:	`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`
MW:	650.33
Fraction sp3:	0.74
HBA:	12
HBD:	2
Rotatable Bonds:	13
TPSA:	171.96
cLogP:	3.93
Covalent Warhead:	✗
Covalent Fragment:	✗

> 2 ester groups

Aliphatic long chain

isolated alkene

Activated double bonds (2)

Carboxylic acid esters

Aliphatic chain

Filter44_michael_acceptor2

long aliphatic chain, 6+

Ester

long chain hydrocarbon

Long aliphatic chain

Unbranched chain

vinyl michael acceptor1

Michael acceptor 6

GIA-UNK-4c151a93-1
0.202

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CCCCCCCCCCCCCCCC(=O)Oc1c(O)ccc(C2Oc3cc(O)cc(O)c3CC2OC(=O)c2cc(O)c(O)c(O)c2)c1O

KTA-UNK-96ef4e68-3
0.196

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

MAT-POS-b5746674-54
0.169

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CC(=O)O[C@@H]1OC2OC(=O)[C@H](C)C3=C([C@@]4(C)CCCC(C)(C)C4)CCC1C32

MAR-UNI-c84db004-1
0.164

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O=C(Nc1cncc2ccccc12)[C@]1(OCCNCCCO)CCOc2ccc(Cl)cc21

ED_-GRI-5b13fbe2-59
0.158

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COCCN(C(=O)C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C1CCCOC1

JAG-UCB-706446eb-5
0.155

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MAR-TRE-36bf7dba-73
0.155

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CC1(C(=O)Nc2cncc3ccccc23)C(=O)COc2ccc(Cl)cc21

VLA-UCB-1dbca3b4-14
0.154

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EDJ-MED-e4b030d8-1
0.154

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MAT-POS-2e8b2191-5
0.153

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O=C(CCC(=O)C(=O)C(=O)C1=CCCCC1)OC(=O)C(=O)NC(O)c1cc1=O

WIL-LEE-364b6ea8-37
0.152

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

KEN-BAY-d83a0d65-1
0.152

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KEN-BAY-2a84be4b-1
0.152

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CC(=O)N(C)CCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

PET-UNK-0cc03aae-2
0.151

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COCCO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(S(=O)(=O)N(C)C)Cc2ccc(Cl)cc21

PET-UNK-ad758083-2
0.151

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C=CC1=C([C@H]2COC3C(=O)C=C(C)N=C3O2)OC(C(=O)NC2=C(C)C=CC2C=C)=CC1CC

JAR-IMP-b007c7c2-19
0.151

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CCCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

PET-UNK-824b5c6a-2
0.150

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CN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2[C@](OCCS(C)(=O)=O)(C(=O)Nc2cncc3ccccc23)C1

PET-UNK-0d6841fa-2
0.149

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

MAR-UCB-195bc32d-46
0.149

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CNCCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-4c68219f-16
0.148

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CCOc1ccccc1OC1CCN(C(=O)c2cc(=O)[nH]c3cc(F)ccc23)C1

MAT-POS-590ac91e-49
0.148

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O=C(CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)[C@H]1COCCO1

CHO-MSK-5891c1ff-2
0.147

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O=C(Nc1cncc2ccccc12)C1CN(C(=O)OCc2cncs2)Cc2ccc(Cl)cc21

RAL-THA-6e4c80cf-3
0.147

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COc1ccc2c(OC3CC4C(=O)NC5(C(=O)O)CC5CCCC(=O)N4C3)cc(-c3nc(C)no3)nc2c1C

ARI-TAT-5792557e-3
0.147

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O=C(Nc1cncc2ccccc12)C1(COCc2nc3c(c(=O)[nH]2)COCC3)CCOc2ccc(Cl)cc21

LEE-CAM-7ab9b158-2
0.147

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CCC[C@H]1COc2ccc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12

EDJ-MED-e4b030d8-6
0.147

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O=C(Nc1cncc2ccccc12)[C@]1(OCCNCCO)CCOc2ccc(Cl)cc21

ED_-GRI-5b13fbe2-30
0.146

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CC(=O)NCCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

PET-UNK-0cc03aae-1
0.146

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MAR-TRE-8a25d817-90
0.146

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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
0.146

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Cc1cncc(NC(=O)C[C@]2(C(=O)Nc3cncc(C)c3)CCNC2)c1

MAR-TRE-9c797165-56
0.146

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CC1(C)COc2ccc(Cl)cc2[C@]1(C)C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-30
0.146

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CCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

PET-UNK-824b5c6a-1
0.146

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O=C(Nc1cncc2ccccc12)[C@]1(OCCOCCOC2CNC2)CCOc2ccc(Cl)cc21

ED_-GRI-5b13fbe2-62
0.145

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Cc1c(CN)nnn1CCCCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

ED_-GRI-5b13fbe2-63
0.145

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MAR-TRE-8a25d817-14
0.145

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C/C=C(/C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@@]2(CO)[C@@H](CC1(C)C)C1=CC[C@@H]3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O

PRA-UNK-5c19590f-1
0.145

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$C/C=C1\C(C2(C)CCCC(C)(C)C2)=CCC2C1[C@@H](OC(C)=O)O[C@H]2OC(C)=O$

MAR-UNI-c84db004-10
0.145

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C=C1C[C@@H]2[C@@]3(C)C=CC(=O)C(C)(C)C3=C(O)C(=O)[C@@]2(C)[C@]2(C(=O)OC)C(=O)[C@@H](C)OC(=O)[C@@]12C

BRU-UNI-248b30bc-25
0.145

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CCCOc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12

MAT-POS-5369c344-4
0.145

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DAR-DIA-0587064e-12
0.145

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COC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C)(C(=O)Nc3cncc4ccccc34)C2)CC1

EDJ-MED-82bd779b-1
0.145

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CN(C)CCCNC(=O)CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-4c68219f-13
0.145

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C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NCCCC)c1cccnc1

NIM-NMI-8bb27a2b-2
0.144

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O=C(Nc1cncc2ccccc12)C1(OCCO)CCOc2ccc(Cl)cc21

RAL-THA-58fba2bc-4
0.144

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ED_-GRI-5b13fbe2-72
0.144

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CN(C)CCNCCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

ED_-GRI-5b13fbe2-33
0.144

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CC(O)CNCCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

ED_-GRI-5b13fbe2-48
0.144

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O=C(Nc1cncc2ccccc12)[C@]1(OCCOC2CC2)CCOc2ccc(Cl)cc21

PET-UNK-3bb57da2-4
0.144

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Cc1cc(NC(=O)C(=O)NC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)no1

ALP-UNI-0676e700-3
0.144

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CC(CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)CN1OCC(N)C1=O

EDG-MED-4c68219f-1
0.144

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Cn1c(=O)ccn(CC(=O)N[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)c1=O

ALP-UNI-dbbfd3db-18
0.143

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COCCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

PET-UNK-3bb57da2-3
0.143

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Cc1cc([C@H]2O[C@@](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)(c3cc4c5c(ccc4o3)CNCC5)[C@@H](O)[C@]2(F)C#N)cc2ccccc12

ASH-IND-65ab4b99-12
0.143

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COc1ccccc1OCC(NC(=O)c1cc(=O)[nH]c2ccccc12)N1CCC1

DAR-DIA-8e329c92-5
0.143

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CC(N)C(N)CC(CC(O)C(C)O)C(CC1NC(=O)C(F)C(O)N1)NC(=O)N1C(=O)NC(=O)C(F)C1C(N)=O

MAR-FNM-eeddf01d-1
0.143

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Cn1c(=O)c2c(ncn2CCCOc2cc(Cl)cc3c2OCCC3C(=O)Nc2cncc3ccccc23)n(C)c1=O

KAD-UNI-877d7bed-4
0.142

View

O=C1NC[C@H](CO[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)N1

ED_-GRI-5b13fbe2-39
0.142

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O=C(Nc1cncc2ccccc12)[C@]1(OCCNCCOCCO)CCOc2ccc(Cl)cc21

ED_-GRI-5b13fbe2-25
0.142

View

O=C(Nc1cncc2ccccc12)[C@]1(O[C@@H]2CN[C@H](CO)C2)CCOc2ccc(Cl)cc21

EDG-MED-4c68219f-14
0.142

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COCCO[C@@]1(C(=O)Nc2cncc3ccccc23)CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-0d6841fa-7
0.142

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CN(C)CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@](C)(C(=O)Nc2cncc3ccccc23)C1

PET-UNK-757f8bc8-8
0.142

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C[C@@H]1COc2ccc(Cl)cc2[C@]1(C)C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-29
0.142

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DAR-DIA-0d514e7d-28
0.142

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CCOc1ccccc1OC1CCN(C(=O)c2c(C)c(=O)[nH]c3ccccc23)C1

MAT-POS-590ac91e-45
0.142

View

O=C(Nc1cncc2ccccc12)[C@]1(OCc2cn(C[C@@H]3CCCN3)nn2)CCOc2ccc(Cl)cc21

ED_-GRI-5b13fbe2-37
0.141

View

O=C(Nc1cncc2ccccc12)[C@]1(OCc2nnn[nH]2)CCOc2ccc(Cl)cc21

EDG-MED-4c68219f-8
0.141

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CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@H]1CC(=O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@H](C3=C[C@@H](O)OC3=O)OC(=O)[C@H]3O[C@]321

BRU-UNI-248b30bc-3
0.141

View

CO[C@@]1(C(=O)Nc2cncc3cnccc23)CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-b566c0b0-5
0.141

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AAR-POS-fca48359-22
0.141

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

OLE-CAR-5b17bec5-13
0.141

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DAV-IMP-59dd6621-7
0.141

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CN1CCC(OCC(=O)NC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1

ALP-UNI-0676e700-30
0.140

View

O=C(Nc1cncc2ccccc12)C1CCOc2c(OCCS(=O)(=O)CCCO)cc(Cl)cc21

KAD-UNI-877d7bed-18
0.140

View

O=C(Nc1cncc2ccccc12)[C@]1(COCc2n[nH]c(=O)[nH]2)CCOc2ccc(Cl)cc21

EDJ-MED-fcba3f31-10
0.140

View

CS(=O)(=O)CCO[C@@]1(C(=O)Nc2cncc3ccccc23)CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-0d6841fa-6
0.140

View

NS(=O)(=O)CCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

PET-UNK-5d7c542f-4
0.140

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O=C1CCC(N2CC3C(NCOCCOCCOc4ccc5c(NC(=O)C6CCOc7ccc(Cl)cc76)cncc5c4)=CC=CC3C2=O)C(=O)N1

DAR-DIA-9e4459de-12
0.140

View

CCC1(C(=O)Nc2cncc3ccccc23)CNC(=O)c2ccc(Cl)cc21

RAL-THA-176e263b-1
0.140

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MAT-POS-22e8b45a-3
0.140

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COc1cc(Cl)cc2c1OCC(C)(C)[C@@]2(C)C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-27
0.140

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O=C(Nc1cncc2ccccc12)C1(CNc2c[nH]c(=O)[nH]c2=O)CCOc2cc(Cl)ccc21

ALP-POS-a0a4abd7-1
0.139

View

O=C(Nc1cncc2ccccc12)[C@]1(OCCc2cccnn2)CCOc2ccc(Cl)cc21

PET-UNK-83d689b6-2
0.139

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Cc1c(O)cccc1C(=O)NC(CSc1ccccc1)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)C

KEI-TRE-fa9ada3e-10
0.139

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N[C@@H]1C[C@@H]1CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

ED_-GRI-5b13fbe2-70
0.139

View

ED_-GRI-5b13fbe2-71
0.139

View

NC1CC1CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

ED_-GRI-5b13fbe2-69
0.139

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COCCCN[C@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-6d9ff7d0-4
0.139

View

CN(C)C(=O)CCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

PET-UNK-49566573-1
0.139

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CS(=O)(=O)CCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

PET-UNK-4880b143-1
0.139

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CC(C)=CCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MIC-UNK-5d22d78d-2
0.139

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CCOC(=O)CC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

JAG-UCB-706446eb-4
0.139

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COc1ccccc1OCC(NC(=O)c1cc(=O)[nH]c2ccccc12)N1CCCCC1

DAR-DIA-8e329c92-7
0.139

View

CC1(C)O[C@@H]2[C@@H](COc3cc(Cl)cc4c3OCCC4C(=O)Nc3cncc4ccccc34)O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H]2O1

KAD-UNI-877d7bed-3
0.139

View

CCO[C@@H]1C[C@H](O)C12CCN(C(=O)c1c(C)c3ccccc3[nH]c1=O)CC2

MEL-NAT-8c3652c8-2
0.139

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CC(=O)OC1CCC2(C)C(CCC3(C)C2CCC2C(C4(C)CCC(O)C(C)(C)O4)CCC23C)C1(C)C

ZHA-UNK-6154d07a-7
0.139

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COc1ccccc1OCC(NC(=O)c1cc(=O)[nH]c2ccccc12)C1CC1

DAR-DIA-8e329c92-4
0.139

View

CS(=O)(=O)N1CC[C@H](OCC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)C1

KAD-UNI-8a629cb0-44
0.139

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N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccc(OC6CNC6)cc45)C3=O)C2)CC1

EDJ-MED-ee81482e-1
0.139

View

Cc1ccc(OCC(=O)N2CCN([C@H](C)CNCCCO)CC2)cc1

JOH-IMS-cc7b4c67-2
0.139

View

Discussion:

Contributor: Pramudito Emirald Sugiri - Tue, 09 Feb 2021 07:23:49 +0000

Molecule Details

PRA-UNK-58b85da7-1 View Submission

Alerts 14

Inspired By 0

Inspiration For 0

Similar Molecules: Submitted by Others 100

Discussion: