Molecule Details

EMM-WAB-d4a2a334-1 View Submission
CC(O)NCC1=C2C=CC=P3=CC(CCC(C(=O)[O-])C4N=CC=N4)=CC(=C1)[Cu]23
Molecular Properties
SMILES:
CC(O)NCC1=C2C=CC=P3=CC(CCC(C(=O)[O-])C4N=CC=N4)=CC(=C1)[Cu]23
MW: 446.934
Fraction sp3: 0.35
HBA: 6
HBD: 2
Rotatable Bonds: 8
TPSA: 97.11
cLogP: 0.8228
Covalent Warhead: ✗
Covalent Fragment: ✗

contains_metal

non_ring_acetal

het-C-het not in ring

phosphor

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

Double P=S and P=C bonds

Filter59_phoshorous_ylide

Filter9_metal

polyene

unacceptable atoms

Adjacent_Ring_Double_Bonds

Metal_Carbon_bond

CC(=O)NCCc1c[nH]c2ccc(F)cc12

AAR-POS-d2a4d1df-2

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O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11

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O=C(Nc1cccc(CN2CC3CC2CN3C(=O)CCl)c1)c1cnc(Cc2ccccc2)s1

MAK-UNK-10799360-32
0.178

View
O=C(Nc1cccc(CN2CCN(C(=O)CCl)CC2)c1)c1cnc(Cc2ccsc2)s1

MAK-UNK-e4a48a85-8
0.178

View
CCNC(=O)C[S+]([O-])c1cccc(NC(=O)c2cncnc2)c1

MAR-TRE-799db12b-43
0.171

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CCOC(OCC)C(=O)Nc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-48
0.167

View
CNC(=O)Cn1cc(NC(=O)c2cncnc2)cn1

MAR-TRE-e82e6c98-80
0.167

View
CC(O)NCCC1=C2C=C(F)C(C(CBr)CCNC(OOS(C)(O)c3ccc(N4CCNCC4)cc3)C(Cc3ccc(O)cc3)NC(C)O)=CC2N=C1

JES-UNI-b85e50eb-1
0.166

View
Cc1nnc(C(NC(=O)c2cncnc2)C2CCOCC2)o1

MAR-TRE-be9ff7d2-35
0.165

View
Cc1noc(C(NC(=O)c2cncnc2)C2CCOCC2)n1

MAR-TRE-be9ff7d2-29
0.164

View
CC(C)[C@@H](N)C(=O)Nc1ccc(N2CCOCC2)nc1

MAR-TRE-67513f76-86
0.164

View
CC(C)C(=O)Nc1nc(CC(=O)Nc2ccc(N)nc2)cs1

MAR-TRE-7f7bb9f0-63
0.162

View
CNC(=O)C1CN(C)CCN1C(=O)Cc1c[nH]c2ncccc12

NIC-BIO-ec630548-3
0.161

View
COc1ccc(Cc2nnc(NC(=O)c3cncnc3)s2)cc1

MAR-TRE-4f781e27-60
0.161

View
CC(=O)Nc1cccc(C(C)NC(=O)c2cncnc2)c1

MAR-TRE-66ac689e-72
0.161

View
Cc1cccc(OCC(=O)Nc2ncc(Cc3ccccc3Cl)s2)c1

MAT-POS-b5746674-75
0.160

View
CC(NC(=O)c1cncnc1)c1cccc(NC(=O)c2ccccc2)c1

MAR-TRE-9d18ae8c-9
0.160

View
CCN1CCN(c2ccc(NC(C)=O)cn2)C1=O

MAR-TRE-67513f76-74
0.159

View
Cc1ccncc1NC(=O)CC(O)C1CC1

MAT-POS-590ac91e-7
0.159

View
CC(c1cccc(NC(=O)Cc2cnccc2Cl)c1)N1CCOCC1

BAR-COM-4e090d3a-66
0.159

View
O=C(Nc1cccc(CN2CCN(C(=O)CCl)CC2)c1)c1cnc(Cc2ccccc2)s1

MED-COV-4280ac29-1
0.158

View
CNCCOC(C(=O)Nc1cccnc1)c1ccccc1

ADA-UNI-f8e79267-4
0.158

View
O=C(O)CCC1=CC=NC2NC=C(NC(=O)Nc3cccc(O)c3)C12

JAN-LUN-8953ce76-5
0.157

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O=C(O)CCC1=CC=NC2NC=C(NC(=O)Nc3cccc(O)c3)C12

JAN-LUN-3e0f9c09-7
0.157

View
C[C@@H](C(=O)Nc1cnccc1C#N)C1CCN(C(=O)CCl)CC1

SAD-SAT-89668ff1-3
0.157

View
CC(=O)NCc1ccc(-c2csc(NC(=O)c3cncnc3)n2)s1

MAR-TRE-a9136c7b-73
0.157

View
N[C@@H](C(=O)Nc1ccc(N2CCOCC2)nc1)C1CCOCC1

MAR-TRE-9c797165-58
0.157

View
CC(C)SCc1cccc(CC(=O)Nc2cccnc2)c1O

MAK-UNK-c749d764-23
0.157

View
C[C@H](C(=O)O)c1ccc2c(c1)[nH]c1ncc(Cl)nc12

MAK-UNK-0d6072ac-29
0.157

View
CC(=O)NCCc1c[nH]c2c(NC(=O)Nc3cccnc3)cc(F)cc12

ASH-UNK-40b46b30-7
0.156

View
COCc1cncc(NC(=O)C(C)(C)C)c1

IAN-BAS-daf5a467-1
0.155

View
CC(C)c1nnc(C(NC(=O)c2cncnc2)C2CCOCC2)o1

MAR-TRE-be9ff7d2-12
0.155

View
CCCc1ccc(C(NC(=O)Nc2cccnc2)C(C)C)cc1

SAD-SAT-689b7d5a-6
0.155

View
Cc1[nH]ncc1CC(=O)Nc1cccc(Cl)c1

MIC-UNK-66895286-3
0.155

View
NC1(C(=O)Nc2nncn2C2CC2)CCOc2ccccc21

BRU-THA-a358fbdd-1
0.154

View
CC(=O)Nc1ccc(C=C(F)CNCC2=CCC(CC=C(F)CCN)C=C2)cc1

JON-UNI-57097b3f-8
0.154

View
Cc1cccc(C2CN(C(=O)CS)CCN2c2ccccc2N2CCOCC2)c1

KAT-FAI-9b65c29e-2
0.154

View
CC(C(=O)Nc1nncn1C1CC1)c1cccc(Cl)c1

BRU-CON-67e07230-1
0.154

View
CC[C@@H](C)NC(=O)c1cn(-c2ccc(NC(C)=O)cn2)cn1

MAR-TRE-67513f76-16
0.154

View
Cc1csc(C(NC(=O)c2cncnc2)C2CCNCC2)n1

MAR-TRE-c317dd82-71
0.154

View
CC(c1ccccc1)N(C(=O)c1cnc[nH]1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

ALP-POS-e980f4ea-54
0.153

View
Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)Nc1cccnc1

MAR-TRE-2fd8122f-84
0.153

View
Nc1ccc(NC(=O)CC[S+]([O-])c2ccc3c(c2)OCCO3)cn1

MAR-TRE-d0525fbf-30
0.153

View
CC(=O)Nc1cccc(N2CCC(CCl)C2)c1

MAK-UNK-c8c8f7e2-23
0.153

View
COc1ccc(CCN2CC(C(=O)Nc3cccnc3)CC2=O)cc1OC

MAR-TRE-2fd8122f-74
0.153

View
CC(C)[C@H](O)CCc1ccccc1NC(=O)Nc1cccnc1

BAR-COM-5694a99d-4
0.153

View
NC(=O)CC[C@@H](CN1N=CC(O)C1=O)NC(=O)C1=CC=CC1

JAR-IMP-dd656357-9
0.153

View
Cc1nnc(C(NC(=O)c2cncnc2)C2CCN(C)CC2)o1

MAR-TRE-be9ff7d2-55
0.153

View
O=C(CCN1CCOCC1)Nc1cc(NC(=O)c2cncnc2)ccc1F

MAR-TRE-c317dd82-23
0.152

View
CC(C)Cn1cc(NC(=O)N2CCC3(CC2)OCCO3)c2ccccc2c1=O

MAT-POS-b5746674-104
0.152

View
CCNc1cccc(CC(=O)Nc2cccnc2)c1CCNS(C)(=O)=O

MAD-FNM-74857450-1
0.152

View
CN1CCN(CCC(=O)Nc2ccncc2CNC(=O)NC2CC2)CC1

SIM-DEM-2843056b-4
0.152

View
C[C@H](O)CN1CCN(CC(=O)Nc2cccnc2)CC1

MAR-TRE-67513f76-73
0.152

View
CC(C)CCNC(=O)[C@H]1CC(Cc2cccnc2)=C[C@H]1c1cccc(Cl)c1

DAR-DIA-43a5904b-14
0.152

View
COc1ccc(CCN2C[C@H](C(=O)Nc3ccc(N)nc3)CC2=O)cc1OC

MAR-TRE-4b834d9a-58
0.152

View
CCC(C)C(=O)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-9d18ae8c-30
0.151

View
O=C(CC1C=NS(=O)(=O)C1)NC1CCOc2ccccc21

MAK-UNK-942dcb71-9
0.151

View
O=C(Nc1cccnc1)Nc1cccc(CCC(O)CCO)c1

WIL-UNI-5578df48-24
0.151

View
C[C@H](C(=O)Nc1cccc(OC2CC(=O)N2)c1)c1cncnc1

RAL-MED-2de63afb-16
0.151

View
C[C@@H](C(=O)Nc1cccc(OC2CC(=O)N2)c1)c1cncnc1

RAL-MED-2de63afb-15
0.151

View
Cc1nc2cc(NC(=O)c3cncnc3)ccc2n1C(CO)CO

MAR-TRE-c317dd82-16
0.151

View
CC(=O)N1CCO[C@@H](c2ccc(F)c(F)c2C[C@H](C)Nc2ccc(C#N)cn2)C1

BEN-VAN-77cef4f8-9
0.151

View
CC(C)NC(=O)CC1(CC(=O)Nc2cccc(Cl)c2)C(=O)Nc2ccccc21

MIC-UNK-10ba69b4-3
0.151

View
O=C(Cc1ccccc1)Nc1c[nH]c2nccc(NC(=O)C3CCCCC3)c12

DAR-DIA-03336633-14
0.151

View
CNc1cnc(F)c(NC(=O)CC2CCCCC2)c1

SID-ELM-b654bfa2-8
0.150

View
CC(C)(C)[C@@H](N)C(=O)Nc1ccc(N2CCOCC2)nc1

MAR-TRE-9c797165-83
0.150

View
O=C1NC(=O)C(Cc2ccc(NC(=O)c3cncnc3)cc2)N1

MAR-TRE-4f781e27-31
0.150

View
CC(C)OCCCc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAK-UNK-ffc90da7-8
0.150

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

MAK-UNK-3e0761f8-10
0.150

View
CC(=O)c1cccc(NC(=O)C2CC3CC2CN3C(=O)CCl)c1

MAK-UNK-90d0606b-8
0.150

View
Cc1cn2cc(NC(=O)N3CCC[C@@H](C(=O)O)C3)ccc2n1

MAR-TRE-4b834d9a-86
0.150

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(C(C)C(N)=O)c1

WIL-MOD-03b86a88-3
0.150

View
Cc1nnc(C(NC(=O)c2cncnc2)C2CCCOC2)o1

MAR-TRE-799db12b-62
0.150

View
C=CC(=O)COc1cccc(NC(=O)Nc2cnccc2CC2CCNC(=O)N2)c1

HAR-NEW-ca1d46ce-1
0.150

View
CC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)c2ccncc21

MAK-MCD-5988fef6-1
0.150

View
CC(=O)N1CCN(Nc2ccsc2)CC1

MAK-UNK-212f693e-5
0.150

View
CN1CCc2nc(NC(=O)c3ccc4c(c3)OCCO4)sc2C1

MAT-POS-b5746674-24
0.150

View
Cc1ccc(CC(=O)Nc2nc3c(s2)CN(S(=O)(=O)c2ccc(C)cc2)CC3)cc1

MAT-POS-b5746674-21
0.150

View
CCc1cccc(CC(=O)Nc2cccnc2)c1O

MAK-UNK-c749d764-17
0.150

View
Cn1ccc2cccc(-c3cc(CCC4CCN(C(=O)CCl)CC4)ccn3)c21

WAR-XCH-bdd24732-22
0.149

View
CCCCc1cccc(CC(=O)Nc2cccnc2)c1O

MAK-UNK-c749d764-14
0.149

View
CC(NC(=O)c1cncnc1)C(=O)NCc1ccco1

MAR-TRE-be9ff7d2-68
0.149

View
CNC(=O)CN1CCN(C)CC1C(=O)Nc1cnccc1C

SIM-DEM-4fb93ec7-1
0.149

View
CCC[C@@H](N)C(=O)NCc1ccc(C(=O)Nc2cccnc2)cc1

MAR-TRE-04c86cea-90
0.149

View
CNCCOC(C(=O)Nc1cccnc1)c1cccc(Cl)c1

ADA-UNI-f8e79267-10
0.149

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)C1CCC2(CCO2)CC1

BRU-THA-92256091-49
0.149

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)C1CCC2(CCO2)CC1

ALP-POS-ced8ea4d-56
0.149

View
O=C(O)Cc1nnc(NC(=O)c2cncnc2)s1

MAR-TRE-e82e6c98-27
0.148

View
N=C(N)SCCCSC(=N)Nc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-14
0.148

View
C[C@H](C(=O)Nc1cccnc1)C1CCCCC1

MED-UNK-e6e8ef8a-1
0.148

View
O=C1CC(c2cccc(NC(=O)c3cncnc3)c2)CC(=O)N1

MAR-TRE-9d18ae8c-2
0.148

View
O=C1CC(Cc2ccc(NC(=O)c3cncnc3)cc2)C(=O)N1

MAR-TRE-9d18ae8c-29
0.148

View
CC(CCc1ccccc1)N1CC2CC1CN2C(=O)CCl

MAK-UNK-df1a028e-4
0.148

View
Nc1ccccc1C(=O)Nc1ccc(N2CCOCC2)nc1

MAR-TRE-4b834d9a-64
0.148

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

MAR-TRE-799db12b-73
0.148

View
Cc1nn(C(C)C)c(C)c1CC(=O)Nc1nncn1C1CC1

JAG-UCB-a3ef7265-19
0.148

View
COC(=O)C(CC1CCCO1)NC(=O)c1cncnc1

MAR-TRE-e82e6c98-34
0.148

View
COC(=O)C(CNC(=O)c1cncnc1)C1CCOC1

MAR-TRE-e82e6c98-56
0.148

View
O=C1CC(c2ccc(NC(=O)c3cncnc3)cc2)NC(=O)N1

MAR-TRE-66ac689e-2
0.148

View
CC(=O)Nc1cnccc1Cc1ccncc1NC(=O)C(C)c1cccc(Cl)c1

MAK-UNK-f203cb68-2
0.148

View
CNCc1cc(-c2c(F)cccc2C(C)N(C)C(=O)C2CCN(C(=O)CCl)CC2)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-8fdbca50-15
0.147

View
CC(NC(=O)c1cncnc1)c1cccc(NC(=O)Cc2ccccc2F)c1

MAR-TRE-9d18ae8c-62
0.147

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Discussion:

Contributor: Emmanuel Rugamba Bitega, Wabash College - Sun, 05 Apr 2020 16:02:03 +0000