Molecule Details

KTA-UNK-96ef4e68-3 View Submission
CCCCCCCCCCCCCCCC(=O)Oc1c(O)ccc(C2Oc3cc(O)cc(O)c3CC2OC(=O)c2cc(O)c(O)c(O)c2)c1O
Molecular Properties
SMILES:
CCCCCCCCCCCCCCCC(=O)Oc1c(O)ccc(C2Oc3cc(O)cc(O)c3CC2OC(=O)c2cc(O)c(O)c(O)c2)c1O
MW: 696.79
Fraction sp3: 0.47
HBA: 12
HBD: 7
Rotatable Bonds: 18
TPSA: 203.44
cLogP: 7.9143
Covalent Warhead: ✗
Covalent Fragment: ✗

gte_10_carbon_sb_chain

gte_5_phenolic_OH

gte_8_CF2_or_CH2

Aliphatic long chain

catechol

phenol ester

Carboxylic acid esters

Aliphatic chain

I1 Aliphatic methylene chains 7 or more long

Filter33_c10_alkyl

Filter57_polyphenol1

long aliphatic chain, 6+

2,3,4trihydroxyphenyl

Ester

long chain hydrocarbon

Long aliphatic chain

Unbranched chain

catechol_A(92)

Phenylester

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

View

O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1

KTA-UNK-96ef4e68-2
0.500

View
O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1

AAR-POS-fca48359-16
0.500

View
CCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1

MAR-TRE-ebcc4ad6-32
0.297

View
Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2

MAR-TRE-ebcc4ad6-2
0.266

View
Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2

MAR-TRE-fffca54f-6
0.266

View
Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2

KTA-UNK-96ef4e68-1
0.266

View
Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2

AAR-POS-fca48359-15
0.266

View
COC(=O)c1cc(O)c(O)c(O)c1

MAR-TRE-ebcc4ad6-38
0.223

View
CCCCCCCCCCCC(=O)OCC(O)CO

GIA-UNK-4c151a93-1
0.212

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
0.196

View
CC(=O)NC1CCC(C2Cc3c(ccc(O)c3O)C(CN)O2)CC1

MAK-UNK-c7aa8293-15
0.190

View
COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1O

PAF-PIO-d312ccf6-4
0.189

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

PET-UNK-824b5c6a-2
0.188

View
CCOc1ccccc1OC1CCN(C(=O)c2cc(=O)[nH]c3ccc(F)cc23)C1

MAT-POS-590ac91e-48
0.187

View
C=CC(=O)NCC(=O)N(Cc1ccccc1O)C[C@@H]1CCCO1

JUA-UNI-a9dfaed1-1
0.186

View
NCC1OC(C2CCC3CC(C=O)N(CCO)CC3C2)Cc2c1ccc(O)c2O

MAK-UNK-c7aa8293-4
0.186

View
Cn1c(=O)c2c(nc(NNC(=O)c3cc(Cl)ccc3O)n2CCCc2ccccc2)n(C)c1=O

KRI-MAR-d2e3ef86-27
0.185

View
O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21

ZHA-UNK-d0478d18-1
0.184

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

ED_-GRI-5b13fbe2-39
0.184

View
CC(C)=CCc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C(c1ccc(O)cc1O)CO2

VIC-UNK-b812fd5a-3
0.183

View
CCCC1Cc2c(ccc(O)c2O)C(CN)O1

MAK-UNK-c7aa8293-6
0.183

View
CNC1CCCC(C2Cc3c(ccc(O)c3O)C(CN)O2)C1

MAK-UNK-c7aa8293-8
0.183

View
CNC1CCCC(C2Cc3c(ccc(O)c3O)C(CN)O2)C1

MAK-UNK-01147c51-1
0.183

View
CNC1CCCC(C2Cc3c(ccc(O)c3O)C(CN)O2)C1

MAK-UNK-198e6d85-5
0.183

View
CNC1CCCC(C2Cc3c(ccc(O)c3O)C(CN)O2)C1

MAK-UNK-60abb798-6
0.183

View
CNC1CCCC(C2Cc3c(ccc(O)c3O)C(CN)O2)C1

MAK-UNK-2084232d-3
0.183

View
NCC1OC(C2CCN(Cc3ccc4[nH]ccc4c3)CC2)Cc2c1ccc(O)c2O

MAK-UNK-c7aa8293-5
0.182

View
COc1ccc2c(c1)OCCC2C(=O)Nc1cncc2ccccc12

RAL-THA-05e671eb-14
0.181

View
CNC1CCC(C2Cc3c(ccc(O)c3O)C(CN)O2)CC1

MAK-UNK-01147c51-4
0.180

View
CN1CCC(C2Cc3c(ccc(O)c3O)C(CN)O2)CC1

MAK-UNK-c7aa8293-3
0.180

View
NCC1OC(C2CCCC(C=O)C2)Cc2c1ccc(O)c2O

MAK-UNK-2084232d-23
0.180

View
NCC1OC(C2CCCC(C=O)C2)Cc2c1ccc(O)c2O

MAK-UNK-60abb798-10
0.180

View
NCC1OC(C2CCCC(C=O)C2)Cc2c1ccc(O)c2O

MAK-UNK-198e6d85-10
0.180

View
NCCCN1CC(C(=O)N[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1=O

EDG-MED-90036822-7
0.179

View
COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O

SAL-UNI-60119594-8
0.179

View
CCCN(CC1COc2ccccc2O1)C(=O)c1cc(=O)[nH]c2ccc(Cl)cc12

MAT-POS-590ac91e-55
0.179

View
CCC(=O)NCC(=O)N(Cc1ccccc1O)C[C@@H]1CCCO1

JUA-UNI-b93289a4-1
0.178

View
CCN1CCCC(C2Cc3c(ccc(O)c3O)C(CN)O2)C1

MAK-UNK-198e6d85-6
0.178

View
CCN1CCCC(C2Cc3c(ccc(O)c3O)C(CN)O2)C1

MAK-UNK-60abb798-5
0.178

View
O=C1C[C@H](c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21

MAR-TRE-fffca54f-5
0.178

View
COC(=O)[C@H]1CN(C(=O)CCl)c2ccccc2O1

MAR-TRE-6a44bbf2-75
0.178

View
CC1CCCC(C2Cc3c(ccc(O)c3O)C(CN)O2)C1

MAK-UNK-c7aa8293-17
0.177

View
COC(=O)[C@H](Cc1ccc(O)cc1)N1Cc2ccccc2C1=O

MAR-TRE-e86a56b5-84
0.177

View
O=C(Cc1cccc(Cl)c1)Nc1noc2ncccc12

JIN-POS-6dc588a4-2
0.177

View
O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)c(O)c2)[C@@H]1O

MAR-TRE-fffca54f-4
0.176

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

EDG-MED-4c68219f-14
0.176

View
C#CCCCC(=O)N[C@@H](CC)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N(C)C)C(=O)COC(=O)c1c(C)cccc1C)C(C)(C)C

STE-KUL-d79e3d6a-5
0.176

View
O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O

MAR-UCB-195bc32d-43
0.176

View
NCC1OC(C2CCC(NCCS(=O)(=O)O)CC2)Cc2c1ccc(O)c2O

MAK-UNK-c7aa8293-9
0.176

View
CN(CC1COc2ccccc2O1)C(=O)c1cc(=O)[nH]c2ccc(F)cc12

MAT-POS-590ac91e-33
0.175

View
O=C(O)[C@H](Cc1ccc(O)cc1)N1Cc2ccccc2C1=O

MAR-TRE-e86a56b5-5
0.175

View
Cc1c(O)c(=O)ccn1CC(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

ALP-UNI-dbbfd3db-12
0.175

View
NCC1OC(C2NCCCC2O)Cc2c1ccc(O)c2O

MAK-UNK-2084232d-20
0.175

View
CCCNCCCC1Cc2c(ccc(O)c2O)C(CN)O1

MAK-UNK-01147c51-14
0.175

View
CC(=O)NCCCC1Cc2c(ccc(O)c2O)C(CN)O1

MAK-UNK-c7aa8293-1
0.175

View
NCC1OC(C2NCCCC2O)Cc2c1ccc(O)c2O

MAK-UNK-198e6d85-2
0.175

View
O=C(Nc1cncc2ccccc12)[C@]1(OCC2COC2)CCOc2ccc(Cl)cc21

PET-UNK-d9de6a0b-1
0.174

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

RAL-THA-6e4c80cf-3
0.174

View
CNC(=C(CCl)N1Cc2ccccc2C(c2ccccc2)C1)c1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-702fb7d3-21
0.174

View
CCc1ccc(CN(Cc2cccnc2)C(=O)C2CC(=O)Nc3ccccc32)cc1

MAT-POS-b5746674-1
0.174

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

KAD-UNI-877d7bed-4
0.174

View
CCCOc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12

MAT-POS-5369c344-4
0.174

View
C[S+]([O-])Cc1ccc2c(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)cncc2c1

JAG-UCB-571deb56-5
0.174

View
CCCOc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12

DAR-DIA-0587064e-12
0.174

View
NCC1OC(C2CC(O)CC(O)C2)Cc2c1ccc(O)c2O

MAK-UNK-2084232d-24
0.174

View
O=C(Nc1cncc2ccccc12)[C@]1(OCC2CCCC2)CCOc2ccc(Cl)cc21

MIC-UNK-5d22d78d-4
0.173

View
O=C(Nc1cncc2ccccc12)C12CCC(O1)c1ccc(Cl)cc12

RAL-THA-eb6cb89c-2
0.173

View
CCN(CC1COc2ccccc2O1)C(=O)c1cc(=O)[nH]c2ccc(Cl)cc12

MAT-POS-590ac91e-51
0.173

View
CCOC(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

RAL-THA-6e4c80cf-2
0.172

View
CCOC(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-4223bc15-20
0.172

View
O=C(Nc1cncc2ccccc12)[C@]1(OCC2CS(=O)(=O)C2)CCOc2ccc(Cl)cc21

PET-UNK-d9de6a0b-2
0.172

View
CN(C)CCCC1Cc2c(ccc(O)c2O)C(CN)O1

MAK-UNK-c7aa8293-11
0.172

View
O=C(Nc1cncc2ccccc12)[C@]1(OCCc2nnn[nH]2)CCOc2ccc(Cl)cc21

ED_-GRI-5b13fbe2-56
0.172

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

ED_-GRI-5b13fbe2-62
0.172

View
N#Cc1cn(CC(=O)N[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)c(=O)[nH]c1=O

ALP-UNI-dbbfd3db-11
0.172

View
COCC(=O)N1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

RAL-THA-4aa06b95-5
0.171

View
Cn1nccc1CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-cc48ee33-6
0.171

View
CCC1CC(C2Cc3c(ccc(O)c3O)C(CN)O2)CCO1

MAK-UNK-2084232d-4
0.171

View
CCCN(CC1COc2ccccc2O1)C(=O)c1cc(=O)[nH]c2cc(F)ccc12

MAT-POS-590ac91e-50
0.170

View
CCc1cc(OC2CCN(C)CC2)c2c(c1)c(CN(C)C)cn2C(=O)c1ccccc1

DAR-DIA-eace69ff-2
0.170

View
O=C(Nc1cncc2ccccc12)[C@]1(OCC2CC2)CCOc2ccc(Cl)cc21

MIC-UNK-5d22d78d-1
0.170

View
O=C(Nc1cncc2ccccc12)[C@@]1(OC2CCS(=O)(=O)C2)CCOc2ccc(Cl)cc21

MIC-UNK-d58dbb53-2
0.170

View
O=C(CCl)N1Cc2cc(O)ccc2C(c2ccccc2)C1

MIH-UNI-e573136b-10
0.169

View
O=C(NC(c1cc(Cl)ccc1Cl)C1CCOC1)c1cncnc1

MAR-TRE-be9ff7d2-78
0.169

View
N#Cc1cccc2c1OCCC2C(=O)Nc1cncc2ccccc12

RAL-THA-05e671eb-24
0.169

View
O=C(Nc1cncc2ccccc12)C1CCS(=O)(=O)c2ccc(Cl)cc21

MIC-UNK-91acba05-3
0.169

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21

LUO-POS-868e8996-14
0.169

View
O=C(NNc1cc(O)nc2ncccc12)c1ccc2[nH]ccc2c1

WIL-UNI-d4749f31-14
0.169

View
O=C(Nc1cncc2ccccc12)C1CCS(=O)(=O)c2ccc(Cl)cc21

MAT-POS-66a736cf-1
0.169

View
O=C(Nc1cncc2ccccc12)[C@H]1CCS(=O)(=O)c2ccc(Cl)cc21

LUO-POS-868e8996-13
0.169

View
NCC1OC(C2CCCN(Cc3cscn3)C2)Cc2c1ccc(O)c2O

MAK-UNK-2084232d-7
0.169

View
CN1C[C@H]2COc3ccc(Cl)cc3[C@@]2(C(=O)Nc2cncc3ccccc23)C1

MIC-UNK-f792ef5d-1
0.169

View
CN(C)S(=O)(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

RAL-THA-ee48ba5f-2
0.169

View
COc1cccc2[nH]c(C(=O)N3Cc4ccc(Cl)cc4[C@H](C(=O)Nc4cncc5ccccc45)C3)cc12

VLA-UNK-5b0345c3-1
0.169

View
COc1cc(O)c(CC=C(C)C)c2c1C(=O)CC(c1ccc(O)cc1)O2

MAR-TRE-ebcc4ad6-21
0.168

View
N#Cc1ccc2c(c1)OCCC2C(=O)Nc1cncc2ccccc12

RAL-THA-05e671eb-15
0.168

View
CN(C)C(=O)N1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

RAL-THA-4aa06b95-4
0.168

View
CCC[C@@H](CC)N(CCC(C)C)C(=O)NOC1=C(C)CC(C)=C1NC(=O)[C@@H]1C=CCC(=O)O1

JAR-IMP-b007c7c2-7
0.168

View
CNCc1cn(S(=O)(=O)c2cccnc2)c(-c2ccccc2F)c1OC(=O)c1ccc(S(N)(=O)=O)cc1

MAK-UNK-de9577cf-13
0.168

View
CCN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-5cd9ea36-16
0.168

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Discussion:

Contributor: K. Takahashi - Mon, 13 Apr 2020 05:54:31 +0000