Molecule Details

HOL-KAN-b6135d2e-3 View Submission
O=Cc1cc(O)c(C(=O)c2cc(-n3nc4ccc(O)cc4n3)c(O)cc2O)cc1-n1nc2ccc(O)cc2n1
Molecular Properties
SMILES:
O=Cc1cc(O)c(C(=O)c2cc(-n3nc4ccc(O)cc4n3)c(O)cc2O)cc1-n1nc2ccc(O)cc2n1
MW: 524.449
Fraction sp3: 0.0
HBA: 13
HBD: 5
Rotatable Bonds: 5
TPSA: 196.71
cLogP: 2.7259
Covalent Warhead: ✗
Covalent Fragment: ✗

aldehyde

gte_5_phenolic_OH

aldehyde

Aldehydes

Filter38_aldehyde

aldehyde

aldehyde

Ketone

Aldehyde

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

AAR-POS-d2a4d1df-9

View
O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11

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O=C(c1cc(-n2nc3ccc(O)cc3n2)c(O)cc1O)c1cc(-n2nc3ccc(O)cc3n2)c(O)cc1O

HOL-KAN-545e4d08-1
0.817

View
O=C(c1cc(-n2nc3ccc(O)cc3n2)c(O)cc1O)c1cc(-n2nc3ccc(O)cc3n2)c(F)c(F)c1O

HOL-KAN-b6135d2e-1
0.632

View
O=C(c1cc(-n2nc3ccc(O)cc3n2)c(O)cc1O)c1cc(-n2nc3ccc(O)cc3n2)c2c(c1O)O2

HOL-KAN-b6135d2e-2
0.623

View
Cc1ccc2nn(-c3cc(C(=O)c4cc(-n5nc6ccc(C)cc6n5)c(O)cc4O)c(O)cc3O)nc2c1

HOL-KAN-2ecfe6d5-1
0.563

View
O=C(CCc1cccc(O)c1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-76
0.183

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O=C(Cc1cccc(O)c1)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-74
0.177

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Cc1cc(O)ccc1NC(=O)[C@H](C)N1CC(C)C1

RAF-POL-b61b4b25-4
0.174

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O=C(O)C(C(O)c1cccc(O)c1)n1cccc1

HUN-WAB-3eeb4ea3-1
0.172

View
O=C(O)C(C(O)c1cccc(O)c1)n1cccc1

HUN-WAB-5047113b-1
0.172

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O=C(c1cccc(O)c1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-12
0.167

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

MAR-UCB-195bc32d-43
0.167

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NS(=O)(=O)c1cccc(-n2cc(CN3CC4CC3CN4C(=O)CCl)nn2)c1

MAK-UNK-10799360-29
0.165

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COC(=O)c1ccc(O)cc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-799db12b-10
0.165

View
O=CCc1c[nH]c2ccc(O)cc12

JOH-MEM-5e386bbd-7
0.165

View
COc1ccc(C(=O)c2ccccc2O)c(O)c1

MAR-UCB-195bc32d-37
0.165

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O=C(NCCOc1csc(CCl)n1)c1cc(O)ccc1O

MAR-TRE-36bf7dba-46
0.163

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC(c2cc(O)ccc2O)C1

AVI-UNI-70b60925-1
0.162

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O=C(CCl)n1cc(-c2nc3ccccc3[nH]2)c2ccc(O)cc21

SEB-HKI-06b43755-1
0.162

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Cn1c(-c2cn(C(=O)CCl)c3cc(O)ccc23)nc2ccccc21

SEB-HKI-06b43755-2
0.162

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O=C(/C=C/c1cnc2ccccc2n1)c1cccc(O)c1

DRV-DNY-ae159ed1-12
0.162

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O=C(NCC(Cc1cccc(O)c1)C(=O)O)c1cncnc1

MAR-TRE-92684b97-47
0.160

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O=C(O)[C@@H](Cc1ccc(O)cc1)n1cnnn1

MAR-TRE-e86a56b5-39
0.159

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Oc1cc(O)cc(/C=C/c2ccc(O)cc2O)c1

MAR-TRE-ebcc4ad6-25
0.159

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O=C(NCCc1nc(O)sc1CCl)c1cc(O)ccc1O

MAR-TRE-aca67d11-99
0.158

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O=C(O)c1ccc(CN2CCCN(Cc3ccc(C(=O)O)c(O)c3)C2=O)cc1O

LAU-OPA-3eee07c1-2
0.157

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O=C(Cn1cccn1)N1CCO[C@@H](CNCc2cccc(F)c2)C1

SAD-SAT-f25ee457-1
0.157

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O=C(Nc1cc(O)ccc1O)c1conc1CCl

MAR-TRE-a78003aa-54
0.156

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O=C(O)CC(NC(=O)c1cncnc1)c1cccc(O)c1

MAR-TRE-66ac689e-41
0.156

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CC(C)CCNC(=O)C(c1ccc(O)cc1)N(C(=O)Cn1nnc2ccccc21)c1cccc(C(F)(F)F)c1

MAR-LAB-ff9967db-31
0.155

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O=C(O)c1ccc(-c2ccc3cc(O)ccc3n2)c(Cl)c1

MAR-UCB-195bc32d-56
0.155

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CN(C)c1ccc(N(C(=O)Cn2nnc3ccccc32)c2cccc(Cl)c2)cc1

MAT-POS-06036648-1
0.155

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O=C(Cl)N1CCN(Cc2cccc(Cl)c2)CC(c2cc(O)ccc2O)C1

AVI-UNI-c9bf710f-1
0.155

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Cc1cc2ncc(C(=O)Nc3ccc4oc(C)nc4c3)c(C)n2n1

WIL-UNI-2a57d06c-4
0.153

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CS(=O)(=O)NCCc1cccc(O)c1

ANT-DIA-b7f58f21-2
0.153

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CC(=O)N1CCN(Cc2cn(-c3cccc(S(N)(=O)=O)c3)nn2)CC1

NIM-UNI-02269248-3
0.152

View
O=C(O)CCCc1cncc(NC(=O)Nc2cc(O)ccc2C2CN(C(=O)CCl)CCN2)c1

JAN-LUN-04aedcc0-1
0.152

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O=C(CCl)N1CC2CC1CN2Cc1cc(O)ccc1O

MAK-UNK-df1a028e-1
0.152

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O=C1N=[S@@](=O)(C(=O)Oc2ccoc2)c2ccc(O)cc21

WIL-LEE-364b6ea8-10
0.152

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O=C(CCl)N1CCN(Cc2cc(O)ccc2O)C[C@@H]1O

NEH-REV-107bcf72-4
0.152

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O=C(Cc1c[nH]c2ccc(O)cc12)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-75
0.151

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CC(=O)N1N=C(c2cccc(O)c2)CC1c1cccs1

UNK-UNK-2ede4078-68
0.150

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O=C(CCn1cnc2ccccc2c1=O)Nc1cccnc1Cl

MAR-TRE-3e4e6814-41
0.150

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O=C(Nc1cncc2ccccc12)C1(Cn2cnc3ccccc32)CCOc2ccc(Cl)cc21

DAR-DIA-ecdbc7dd-1
0.149

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Cc1c(C(=O)CCl)cc(Cc2cccc(Cl)c2)n1N(C)C(=O)c1cccnc1

DAR-DIA-bd041b9b-17
0.149

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O=C1C2C=CC=CC2[Se]N1c1cccc(O)c1

AMI-CSI-2339ae1c-1
0.149

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C=CC(=O)N(C1CCCc2cc(O)ccc21)C(C(=O)NC(C)(C)C)c1cccnc1

LON-WEI-adc59df6-90
0.149

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COc1cccc2nnn(C3=N/C(=C/c4ccc(N5CCOCC5)s4)C(=O)O3)c12

DAR-DIA-8b715a25-7
0.149

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

MIH-UNI-e573136b-10
0.149

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O=C(CCl)N1CCN2c3cc(F)ccc3SC2C1

SAD-SAT-bc31ec01-6
0.149

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O=C(CCl)N1CCN(Cc2cc(O)ccc2O)CC(c2cc(O)ccc2O)C1

AVI-UNI-70b60925-2
0.148

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CN(C)c1ccc(N(Cc2cccc(C3CCC3)c2)C(=O)Cn2nnc3ccccc32)cc1

DAR-DIA-093892e4-8
0.148

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N#CC(Cc1cccc(O)c1)C(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-84
0.147

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NC(=O)c1cc(C(=O)c2ccccc2)cc2nc3c(C(=O)O)cccc3nc12

BER-UNK-c44c38d5-3
0.147

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NC(=O)[C@H]1CCCC1N1CCCc2ccc(S(N)(=O)=O)cc21

PET-SGC-481b48b7-1
0.147

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O=C(Nc1cccnc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1O

KEI-TRE-d5e2018a-61
0.147

View
NS(=O)(=O)c1cccc(OC2(CC(=O)Nc3cccnc3)CCC2)c1

CHR-SOS-70e4c98a-9
0.147

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O=C(O)CCCN1C(=O)/C(=C2\C(=O)N(CC(=O)O)c3ccc(Br)cc32)SC1=S

MAR-TRE-fd17a9b8-26
0.147

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O=C(CCc1nc2ccccc2[nH]1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-41
0.146

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O=C(c1cccc2[nH]ccc12)C(F)(F)c1cncc(Cl)c1

JOH-UNI-0304dea8-1
0.146

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Cn1c(NNC(=O)c2cc(=O)[nH]c3ccccc23)nc2ccccc21

ALP-UNI-ed5cdfd2-5
0.145

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NS(=O)(=O)c1cccc(-n2cc(CN3CCN(C(=O)CCl)CC3)nn2)c1

NIM-UNI-bb610069-3
0.145

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NS(=O)(=O)c1cccc(-n2cc(CN3CCN(C(=O)CCl)CC3)nn2)c1

NIM-UNI-594fbbb6-3
0.145

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O=C(NNc1cc(O)nc2ncccc12)c1ccnc2ccccc12

WIL-UNI-2a57d06c-38
0.145

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CC(C)(C)NC(=O)C(c1ccc(O)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1

MAR-LAB-ff9967db-24
0.145

View
COc1cc(Cl)cc(N(C(=O)Cn2nnc3ccccc32)c2ccc(N(C)C)cc2)c1

MAT-POS-06036648-2
0.145

View
Cc1nc(CN2CCN(C(=O)CCl)CC2)c(NCc2cccc(O)c2)c(=O)[nH]1

MAK-UNK-e4a48a85-27
0.145

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NC(C(=O)O)C(O)c1cccc(O)c1

HUN-WAB-7263dfed-1
0.145

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O=C(CCCc1nc(O)oc1CCl)c1ccc(O)cc1

MAR-TRE-8a25d817-33
0.144

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Cc1ccncc1NC(=O)Cc1cccc(O)c1

ALP-POS-95b75b4d-2
0.144

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CCC1(c2ccc(O)cc2)C(=O)NC(=O)N(c2cncnc2)C1=O

MAR-TRE-85681e92-99
0.144

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O=C(O)c1ccc(Br)c(S(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-4f781e27-17
0.144

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CN(C)C(=O)C[C@@H]1CN(C(=O)c2cnn3c2CCC3)c2ccc(Cl)cc21

RAI-NOV-2f6a9876-1
0.144

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Cc1ccnc(N)c1NC(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-18
0.143

View
Cc1cc(C)n2nc(SCC(=O)Nc3ccc(O)cc3)nc2n1

MAR-TRE-f5c2d31c-17
0.143

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O=C1Nc2ccc(Cl)cc2/C1=C/c1cc2ccccc2nc1N1CCOCC1

UNK-UNK-2ede4078-82
0.143

View
O=C(Nc1cccc(O)c1)c1ccc2ncn(CCCN3C(=O)c4ccccc4C3=O)c2c1

MIZ-UNK-e844285e-1
0.143

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CNC(=O)c1cc2cccc(CN3CC4CC3CN4C(=O)CCl)c2nc1N1CCOCC1

MAK-UNK-3e0761f8-10
0.143

View
Cn1ccn(C(Cc2cccc(O)c2)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-10
0.143

View
CC(C)(C)OC(=O)[C@H]1N[C@H](C(=O)O)Cc2ccc(O)cc21

MAR-TRE-e86a56b5-60
0.143

View
NNC(=O)c1ccc2ccc(O)cc2c1

AMD-UAU-3d234461-2
0.143

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

JUA-UNI-a9dfaed1-3
0.143

View
CC(C)(C)OC(=O)[C@@H]1N[C@@H](C(=O)O)Cc2ccc(O)cc21

MAR-TRE-e86a56b5-61
0.143

View
O=c1c(Nc2cccc(Cl)c2)c(Nn2nnc3ccccc32)c1=O

DAR-DIA-2964957d-7
0.143

View
O=C(CN(C(=O)Cn1nnc2ccc(O)cc21)c1cnc(-c2ccccc2)nc1)N1CCNCC1

ALP-POS-c0c213c9-17
0.143

View
CCNc1ncc(C#N)cc1CCc1cccc(C(N)=O)c1

GAB-REV-df64cf17-1
0.143

View
C/C=C(\C=C\CN(Cc1cc(C)on1)C(=O)NC1CC1)CN1CCCc2ccc(S(N)(=O)=O)cc21

DAR-DIA-37454fd7-3
0.142

View
C=CC(=O)NC1CN(S(=O)(=O)c2c(F)cccc2OCCCNc2ccc(C#N)cn2)C1

JAN-GHE-bf40f168-7
0.142

View
CN(C)c1ccc(N(Cc2cccc(Cl)c2)C(=O)Cn2nnc3ccccc32)nc1

ALP-POS-75715966-1
0.142

View
O=C1OC(n2nnc3ccc(Cl)cc32)=N/C1=C/c1ccc(N2CCOCC2)s1

DAR-DIA-8b715a25-9
0.142

View
O=C1OC(n2nnc3cccc(F)c32)=N/C1=C/c1ccc(N2CCOCC2)s1

DAR-DIA-8b715a25-8
0.142

View
O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1nc2ccccc2[nH]1

AAR-UNI-c25c2f1e-57
0.142

View
O=C(CCCNC(=O)c1cccc(F)c1)NCc1nc2ccccc2[nH]1

AAR-UNI-c25c2f1e-83
0.142

View
NS(=O)(=O)c1cccc(Oc2cc(Cl)cc(C(=O)Nc3cccnc3)c2)c1

CHR-SOS-7098f804-22
0.142

View
O=C(CCc1nc2ccccc2[nH]1)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-66
0.142

View
O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1

AAR-UNI-c25c2f1e-41
0.142

View
O=C1CN(c2cccc(Cl)c2)C(=O)N1c1cccc2[nH]ncc12

VLA-UCB-1dbca3b4-9
0.142

View
O=C(Cl)N1CCN(Cc2cc(O)ccc2O)CC(c2cc(O)ccc2O)C1

AVI-UNI-c9bf710f-2
0.142

View
COC1=CC(=O)C=C(COc2csc(CCl)n2)C1=O

MAR-TRE-36bf7dba-72
0.141

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NS(=O)(=O)c1cccc(CC(=O)Nc2cccnc2)c1

CHA-MCP-85291e1d-2
0.141

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CCC(C)Oc1nc(C(N)=O)nn2c(Cl)ccc12

MAN-SYN-45e45961-9
0.141

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Discussion:

Contributor: Ho Leung Ng, Kansas State University - Thu, 09 Apr 2020 14:18:35 +0000