Molecule Details

EMM-WAB-a20350fa-1 View Submission
O=C([O-])C(c1ccccc1)C(O)CC12C3=CC=CC=[Cu]34=C1[Cu]1(=CC=C4)=C2C=CC=C1
Molecular Properties
SMILES:
O=C([O-])C(c1ccccc1)C(O)CC12C3=CC=CC=[Cu]34=C1[Cu]1(=CC=C4)=C2C=CC=C1
MW: 496.532
Fraction sp3: 0.16
HBA: 3
HBD: 1
Rotatable Bonds: 5
TPSA: 60.36
cLogP: 1.5637
Covalent Warhead: ✗
Covalent Fragment: ✗

contains_metal

Any atoms except organogens, halogens, P, S, K, Na, Mg, Ca

Filter9_metal

unacceptable atoms

Dye 11

Adjacent_Ring_Double_Bonds

Metal_Carbon_bond

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

AAR-POS-d2a4d1df-9

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CN1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1

AAR-POS-d2a4d1df-20

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NC(=O)C[S@@+]([O-])C(c1ccccc1)c1ccccc1

LON-WEI-1908424e-16
0.205

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O=C(CCl)N1CC2CC1CN2C(c1ccccc1)C1CCOCC1

MAK-UNK-5d2caa6f-5
0.189

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O=C(CCl)N1CC2CC1CN2C(c1ccccc1)C(CO)CO

MAK-UNK-5d2caa6f-3
0.189

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Cc1cc(O)nc(SCC(=O)NC(c2ccccc2)c2ccccc2)n1

MAR-TRE-f5c2d31c-84
0.189

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NCC(CC(=O)O)c1ccccc1

VLA-UNK-b5cf542b-1
0.188

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O=C(CCl)N1CC2CC1CN2C(c1ccccc1)c1ccccc1

MAK-UNK-df1a028e-9
0.188

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CN1[C@H]2CC[C@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2

MAR-TRE-fffca54f-75
0.184

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O=C(O)C(C(=O)Oc1csc(CCl)n1)c1ccccc1

MAR-TRE-36bf7dba-30
0.184

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O=C(CCc1c[nH]nn1)NC(Cn1cccn1)c1ccccc1

LON-WEI-8f408cad-6
0.184

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O=C(CCc1cnn[nH]1)NC(Cn1cccn1)c1ccccc1

BAR-COM-4e090d3a-30
0.184

View
O=C(CCl)N1CC2CC1CN2C(c1ccccc1)C1CCCCC1

MAK-UNK-5d2caa6f-4
0.182

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O=C(CCl)N1CC2CCC(C1)N2C(c1ccccc1)c1ccccc1

GIA-UNK-c4371e97-2
0.182

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

GIA-UNK-20b63697-7
0.180

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CCN1CCN(CC(=O)C(C#N)c2ccccc2)CC1

MAR-TRE-0fda4e82-25
0.180

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

SIM-SYN-f15aaa3a-1
0.179

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O[C@@H](CNc1ccccn1)c1ccccc1

SRE-UNK-d6ec0668-1
0.179

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O[C@H](CNc1ccccn1)c1ccccc1

SRE-UNK-f31cebfc-1
0.179

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC(CN1CC2CC1CN2C(=O)CCl)c1ccccc1

MAK-UNK-10799360-26
0.178

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O=C(CCl)N1CCN(C(c2ccccc2)C2CCOCC2)CC1

GIA-UNK-20b63697-2
0.178

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CN1CCC(C(c2ccccc2)N2CCN(C(=O)CCl)CC2)CC1

GIA-UNK-20b63697-5
0.178

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O=C(Nc1cc(F)ccc1F)C(=O)NC(CO)c1ccccc1

WIL-UNI-1faa9b10-4
0.178

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC(CN1CCN(C(=O)CCl)CC1)c1ccccc1

NIM-UNI-ed9fc491-4
0.177

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CS(=O)(=O)NCC(CC(=N)N)c1ccccc1

MAK-UNK-27459e11-6
0.177

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O=C(O)C(C(O)c1ccccc1)n1ccn(C(C(=O)O)C(O)c2ccccc2)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-39
0.177

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CN1CCC(C(c2ccccc2)N2CC3CC2CN3C(=O)CCl)CC1

MAK-UNK-3e0761f8-9
0.177

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O=C(NCCC(c1ccccc1)c1ccccc1)c1cnccn1

AUS-ARG-7cfdce8f-13
0.175

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O=C(CCl)N(Cc1ccccc1Cl)c1ccccc1

MAR-LAB-ca4662a6-3
0.173

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O=C(CCl)N1CCC(C(c2ccccc2)c2ccccc2)CC1

MAK-UNK-6ca90168-11
0.173

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COC(=O)C(Nc1cnc(CCl)[nH]1)c1ccccc1

MAR-TRE-87acfbcc-95
0.173

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OCC(c1ccccc1)n1ccn(C(CO)c2ccccc2)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-33
0.172

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O=C(CC(c1ccccc1)c1ccccc1)Nc1cccnc1

AUS-ARG-7cfdce8f-11
0.172

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O=C(CCl)N1CCN(C(c2ccccc2)C2CCCCC2)CC1

GIA-UNK-20b63697-6
0.171

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N#C[C@H](c1ccccc1)N1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-92
0.170

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O=C(O)C(Nc1cnc(CCl)[nH]1)c1ccccc1

MAR-TRE-87acfbcc-50
0.170

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

SEL-UNI-cd366922-2
0.170

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

GIA-UNK-20b63697-9
0.170

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CS(=O)(=O)NCC(c1ccccc1)N1CC2CC1CN2C(=O)CCl

MAK-UNK-90d0606b-3
0.170

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O=C(NCC(c1ccccc1)c1c[nH]c2ccccc12)c1cnccn1

RED-RED-10c9212c-54
0.169

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O=C(CC1(S(=O)(=O)NCCc2ccccc2)CCCCC1)Nc1cccnc1

MAK-UNK-b2c98f02-6
0.169

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Cc1cccc(C(c2ccccc2)N2CCN(C(=O)CCl)CC2)c1

GIA-UNK-7337c2f3-8
0.168

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O=C1CC(C(c2ccccc2)N2CC3CC2CN3C(=O)CCl)CCN1

MAK-UNK-5d2caa6f-24
0.168

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N#Cc1cc(C(c2ccccc2)N2CC3CC2CN3C(=O)CCl)c2ccccc2c1

DAR-DIA-3e9bbd81-6
0.168

View
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC(c1ccccc1)N1CCN(C(=O)CCl)CC1

NIM-UNI-ed9fc491-3
0.167

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O=C(CCl)N1CC2CC1CN2C(c1ccccc1)c1cccc(Cl)c1

DAR-DIA-3e9bbd81-3
0.167

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O=C(O)C(C(=O)c1nc(O)sc1CCl)c1ccccc1

MAR-TRE-aca67d11-10
0.167

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O=C(CCl)N1CCN(C(c2ccccc2)C2CCS(=O)(=O)CC2)CC1

GIA-UNK-20b63697-3
0.167

View
O=C(CCl)N1CCN(C(c2ccccc2)C2CCNCC2)CC1

GIA-UNK-20b63697-4
0.167

View
CN1CCN(CC(=O)C(C#N)c2ccccc2)CC1

MAR-TRE-0fda4e82-27
0.167

View
N#CC(C(=O)CN1CCOCC1)c1ccccc1

MAR-TRE-0fda4e82-37
0.167

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

MAK-UNK-6ca90168-12
0.167

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Nc1nc(CN2CC3CC2CN3C(=O)CCl)ncc1Cc1ccccc1

MAK-UNK-ec98eaf6-7
0.167

View
C[C@@H](c1ccccc1)n1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21

MAR-TRE-b77b7921-94
0.165

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O=C(CCl)N1CC2CCC(C1)N2C(c1ccccc1)c1cc(Cl)cc(Cl)c1

GIA-UNK-c4371e97-1
0.165

View
O=C(CO)N1CCC(C(c2ccccc2)N2CCN(C(=O)CCl)CC2)CC1

GIA-UNK-20b63697-8
0.165

View
O=C(CCl)N1CC2CC1CN2C(c1ccccc1)c1cc(Cl)cc2ccccc12

DAR-DIA-3e9bbd81-5
0.164

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CNC(=O)C(CCN1CC2CC1CN2C(=O)CCl)Nc1ccccc1

MAK-UNK-90d0606b-1
0.164

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Cc1c(N)cncc1NC(=O)C(C)c1ccccc1

TRY-UNI-714a760b-14
0.163

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O=C(CCl)N1CC2CC1CN2S(=O)(=O)c1ccccc1

PEI-IMP-e4a008a2-1
0.163

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O=C(CCl)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1

GIA-UNK-7337c2f3-1
0.163

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CC(c1ccccc1)C(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-35
0.163

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

GIA-UNK-20b63697-1
0.163

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O=C(NC(CC(O)c1ccccc1)C(=O)O)c1cncnc1

MAR-TRE-8190bb11-48
0.163

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O=C(CCl)N1CCN(C(=O)Nc2ccccc2)CC1

AHN-SAT-de2502ba-7
0.163

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O=C(NC(c1ccccc1)c1ccccc1)[C@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-f396e45b-1
0.163

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O=C(NC(c1ccccc1)c1ccccc1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-9cdc9f7f-1
0.163

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O=C(NCC(c1ccccc1)c1c[nH]c2ccccc12)c1cncnc1

MAR-TRE-9d18ae8c-91
0.162

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CCN(C(=O)C1CCN(C(=O)CCl)CC1)C(CF)c1ccccc1

YOI-UNK-12211982-6
0.162

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CCN(C(=O)C1CCN(C(=O)CCl)CC1)C(CF)c1ccccc1

YOI-UNK-a533afbc-6
0.162

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O=C(CCl)N1CCN(C(c2ccccc2)c2cccc(C(F)(F)F)c2)CC1

GIA-UNK-7337c2f3-13
0.162

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N[C@H](CC(=O)Nc1ccc(NC(=O)C2CC2)nc1)c1ccccc1

MAR-TRE-04c86cea-19
0.162

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O=C(C[C@H](NCc1ccco1)C(=O)O)Nc1cccnc1

MAR-TRE-9c797165-8
0.162

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O=C(NC(Cc1ncc[nH]1)c1ccccc1)c1cncnc1

MAR-TRE-8190bb11-6
0.162

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O=C(CCl)N1CC2CCC(C1)N2C(c1ccccc1)c1cccc(Cl)c1

GIA-UNK-c4371e97-3
0.162

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O=C(CCl)N1CCN(C(c2ccccc2)c2ccc(F)cc2)CC1

GIA-UNK-7337c2f3-4
0.162

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Cc1ccc(C(c2ccccc2)N2CCN(C(=O)CCl)CC2)cc1

GIA-UNK-7337c2f3-7
0.162

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O=C(O)CC(Nc1c[nH]nc1CCl)c1ccccc1

MAR-TRE-423310b6-62
0.162

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Cc1cccc([C@H](C)c2cc(CN)c(CC(=O)O)cc2C)c1

AMI-SHA-46bf737e-1
0.162

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O=C(CCl)N1CCN(C(c2ccccc2)N2CCC(O)CC2)CC1

SEL-UNI-cd366922-5
0.162

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COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)Cc1ccccc1

MAR-TRE-e86a56b5-55
0.162

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O=C(O)CC(C(=O)c1nc(O)sc1CCl)c1ccccc1

MAR-TRE-aca67d11-30
0.162

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N#CC(CCc1ccccc1)N1CCN(C(=O)CCl)CC1

MAK-UNK-10dfa458-39
0.162

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O=C(CCl)N1CCN(Cc2ccco2)CC1

MAK-UNK-7c9d1431-28
0.162

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCc1ccccc1)c1cccnc1

LON-WEI-adc59df6-40
0.161

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O=S(=O)(NCCc1ccccc1)C(NCc1ccco1)c1cccc(F)c1

SUG-SAT-4be79373-4
0.161

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O=C(CCl)N1CCN(C(c2ccccc2)c2ccccc2Cl)CC1

GIA-UNK-7337c2f3-3
0.160

View
O=C(CCl)N1CCN(C(c2ccccc2)c2ccccc2F)CC1

GIA-UNK-7337c2f3-6
0.160

View
O=C(CCl)N1CCN(C(c2ccccc2)c2ccc(-c3ccccc3)cc2)CC1

GIA-UNK-7337c2f3-10
0.160

View
O=C(CCl)N1CCN(C(c2ccccc2)c2cc(Cl)cc(Cl)c2)CC1

GIA-UNK-4de5abb1-1
0.160

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O=C(NC1CC2CC1CN2C(=O)CCl)c1ccccc1

MAK-UNK-3f402c2b-18
0.160

View
O=C(Cc1ccccc1)Nc1cccnc1Cl

MAK-UNK-a7b37c5e-3
0.160

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CC1(C(=O)NCC(NC(=O)CCc2cnn[nH]2)c2ccccc2)CC1

BAR-COM-4e090d3a-18
0.160

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N#Cc1cccc(C(c2ccccc2)N2CC3CC2CN3C(=O)CCl)c1

DAR-DIA-3e9bbd81-7
0.160

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O=C(NC(Cn1ccnc1)c1ccccc1)c1cccc2ccnn12

MAT-POS-ea426761-31
0.160

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CC(=O)NCCc1c[nH]c2c(C(CCc3ccccc3)N3CC4CC3CN4C(=O)CCl)cccc12

MAK-UNK-ec98eaf6-54
0.159

View
O=C(CCl)N1CCN(C(c2ccccc2)c2cccc(Cl)c2)CC1

DAR-DIA-3e9bbd81-12
0.159

View
O=C(CCl)N1CCN(C(c2ccccc2)c2cccc(Cl)c2)CC1

GIA-UNK-7337c2f3-2
0.159

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O=C(CCl)N1CC2CC1CN2C(CCc1ccccc1)c1cccc(Cl)c1

MAK-UNK-ec98eaf6-49
0.158

View
O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1c1ccccc1

DAN-LON-a5fc619e-5
0.158

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O=C(CCl)N1CCN(Cc2ccccc2)CC1

DRR-IMP-38dce17f-3
0.158

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O=C(CCl)N1CCN(Cc2ccccc2)CC1

MAK-UNK-7c9d1431-24
0.158

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Discussion:

Contributor: Emmanuel Rugamba Bitega, Wabash College - Sun, 05 Apr 2020 06:48:34 +0000