Molecule Details

MHE-FAS-63bfa48b-14 View Submission
C/C=C/c1coc2cc(OC(N)=O)cc(C(=O)N(C)C)c2c1=O
Molecular Properties
SMILES:
C/C=C/c1coc2cc(OC(N)=O)cc(C(=O)N(C)C)c2c1=O
MW: 316.11
Fraction sp3: 0.19
HBA: 5
HBD: 1
Rotatable Bonds: 3
TPSA: 102.84
cLogP: 1.99
Covalent Warhead: ✗
Covalent Fragment: ✗

Filter14_thio_oxopyrylium_salt

carbamate include di-substitued N

Phenylester

C/C=C(\C)c1coc2cc(OC(N)=O)cc(C(=O)N(C)C)c2c1=O

MHE-FAS-63bfa48b-11
0.629

View
C=C(C)c1coc2cc(OC(N)=O)cc(C(=O)N(C)C)c2c1=O

MHE-FAS-63bfa48b-9
0.609

View
CC(C)c1coc2cc(OC(N)=O)cc(C(=O)N(C)C)c2c1=O

MHE-FAS-63bfa48b-16
0.592

View
C/C=C/c1c(C)oc2cc(OC(N)=O)cc(C(=O)N(C)C)c2c1=O

MHE-FAS-63bfa48b-5
0.568

View
CN(C)C(=O)c1cc(OC(N)=O)cc2oc3c(c(=O)c12)CCCC3

MHE-FAS-63bfa48b-1
0.539

View
CN(C)C(=O)c1cc(OC(N)=O)cc2oc3c(c(=O)c12)CCC3

MHE-FAS-63bfa48b-18
0.539

View
Cc1oc2cc(OC(N)=O)cc(C(=O)N(C)C)c2c(=O)c1C(C)C

MHE-FAS-63bfa48b-6
0.534

View
Cc1oc2cc(OC(N)=O)cc(C(=O)N(C)C)c2c(=O)c1C

MHE-FAS-63bfa48b-8
0.528

View
C=C(C)c1c(C)oc2cc(OC(N)=O)cc(C(=O)N(C)C)c2c1=O

MHE-FAS-63bfa48b-3
0.526

View
C/C=C(\C)c1c(C)oc2cc(OC(N)=O)cc(C(=O)N(C)C)c2c1=O

MHE-FAS-63bfa48b-2
0.513

View
C/C=C1\CCc2oc3cc(OC(N)=O)cc(C(=O)N(C)C)c3c(=O)c21

MHE-FAS-63bfa48b-10
0.506

View
C/C=C1\C=Cc2oc3cc(OC(N)=O)cc(C(=O)N(C)C)c3c(=O)c21

MHE-FAS-63bfa48b-15
0.500

View
CCc1c(C)oc2cc(OC(N)=O)cc(C(=O)N(C)C)c2c1=O

MHE-FAS-63bfa48b-7
0.494

View
CC1=CCc2oc3cc(OC(N)=O)cc(C(=O)N(C)C)c3c(=O)c21

MHE-FAS-63bfa48b-20
0.487

View
CC(C)=C(C)c1c(C)oc2cc(OC(N)=O)cc(C(=O)N(C)C)c2c1=O

MHE-FAS-63bfa48b-4
0.487

View
C=C1CCc2oc3cc(OC(N)=O)cc(C(=O)N(C)C)c3c(=O)c21

MHE-FAS-63bfa48b-12
0.481

View
CCCc1c(C)oc2cc(OC(N)=O)cc(C(=O)N(C)C)c2c1=O

MHE-FAS-63bfa48b-13
0.475

View
C=C1C(C)=Cc2oc3cc(OC(N)=O)cc(C(=O)N(C)C)c3c(=O)c21

MHE-FAS-1425a38d-1
0.452

View
CCN(C)C(=O)c1cc(OC(N)=O)cc2oc3c(c(=O)c12)CCC3

MHE-FAS-63bfa48b-17
0.435

View
CCc1c(C)oc2cc(OC(=O)NC)cc(C(=O)N(C)C)c2c1=O

MHE-FAS-63bfa48b-19
0.376

View
CN(CCNC(=O)c1cocn1)C(=O)c1ccc2oc(=O)[nH]c2c1

WIL-UNI-1faa9b10-48
0.210

View
CN(CCNC(=O)c1cocn1)C(=O)c1c[nH]c(C(N)=O)c1

WIL-UNI-1faa9b10-43
0.206

View
N=C(N)c1cncc(OC(=O)c2cccc3[nH]ccc23)c1

JON-UIO-56032f80-6
0.188

View
CN(C)C(=O)c1ccc(CNS(C)(=O)=O)c(CN2CCN(C(=O)CCl)CC2)c1

TAM-UNI-d1c3dd9f-4
0.186

View
COc1ccc2oc(=O)c(C(=O)NCCO)cc2c1

MAR-TRE-fd17a9b8-57
0.179

View
CN(CCNC(=O)c1cnco1)C(=O)c1c[nH]c(C(N)=O)c1

WIL-UNI-1faa9b10-50
0.178

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)(C)C)c1cncc(OCC)c1

LON-WEI-adc59df6-57
0.178

View
CCOC(=O)/C(=C/c1cccc(OC)c1)C(=O)c1ccccc1

DAV-IMP-59dd6621-3
0.177

View
Cc1cc(C)c(C)c(Oc2coc3cc(OC(=O)c4ccco4)ccc3c2=O)c1

MAT-POS-ea426761-21
0.176

View
COc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1

MAR-TRE-ebcc4ad6-36
0.176

View
CC(NC(=O)C=O)c1cc(Cl)cc(-c2ccc(S(N)(=O)=O)cc2)c1

EDJ-MED-f073a5ff-1
0.175

View
O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12

MAR-TRE-fffca54f-64
0.172

View
O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12

KTA-UNK-ec872bc6-6
0.172

View
COC1(C(=O)O)OC(Oc2ccc3cc[nH]c3c2)C(O)C(O)(CCNC(C)=O)C1O

JOH-MSK-a63bdd1d-3
0.172

View
O=C(O)c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)O)cc(=O)c34)cccc2o1

KTA-UNK-ec872bc6-1
0.172

View
CN(CCNC(=O)c1ccon1)C(=O)c1ccc(C(N)=O)nc1

WIL-UNI-1faa9b10-54
0.172

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)(C)C)c1cncc(OC)c1

LON-WEI-adc59df6-58
0.171

View
COc1ccc(Cl)cc1OCCN(C)C(=O)c1cc(=O)[nH]c2cccc(OC)c12

EDJ-MED-edeb0d3a-3
0.171

View
Nc1cncc(OC(=O)c2cccc(N)c2)c1

JON-UIO-56032f80-1
0.170

View
COC(=O)COc1ccc2c(=O)c(-c3csc(C)n3)coc2c1

MAT-POS-ea426761-23
0.170

View
COC(=O)c1ccc(S(N)(=O)=O)cc1CN

LIZ-THE-d3ff4653-2
0.169

View
CN(C)C(=O)c1cc(S(N)(=O)=O)cc(C(=O)N[C@H]2C[C@H]2F)c1Br

MED-UNK-7e7dab56-8
0.168

View
CN(Cc1nc2ccccc2s1)C(=O)c1ccc2c(c1)nnn2C

WIL-UNI-d4749f31-34
0.168

View
CC(NC(=O)C(N)=O)c1cc(Cl)cc(-c2ccc(S(N)(=O)=O)cc2)c1

EDJ-MED-f073a5ff-2
0.167

View
CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)Oc3ccc4c(c3)OCO4)c2c1

KRI-MAR-d2e3ef86-14
0.165

View
O=c1c(OS(=O)(=O)O)c(-c2ccc(O)c(OS(=O)(=O)O)c2)oc2cc(OS(=O)(=O)O)cc(O)c12

PIF-PI_-040a338f-1
0.165

View
NS(=O)(=O)c1ccc(NC(=O)c2cc3ccccc3oc2=O)cc1

MAT-POS-b5746674-77
0.165

View
CN(CCC#N)CC(=O)Nc1ccc(S(N)(=O)=O)cc1

MAR-TRE-a3327163-68
0.163

View
CCNc1ncc(C#N)cc1N(C)c1ccc(S(N)(=O)=O)cc1

GAB-REV-df64cf17-17
0.162

View
COc1ccc2c(=O)c(C(=O)C(C)C)c(C(C)C)oc2c1

LYN-UNI-c2dd631d-8
0.161

View
COc1ccc(Cl)cc1OCCN(C)C(=O)c1cc(=O)[nH]c2ccccc12

BEN-DND-b89db3f2-5
0.161

View
COc1ccc(Cl)cc1OCCN(C)C(=O)c1cc(=O)[nH]c2ccccc12

EDJ-MED-edeb0d3a-1
0.161

View
CC(=O)Oc1ccc2c(c1)OCO2

JOH-IMS-7e73aedd-9
0.160

View
CC(=O)Oc1ccc2c(c1)OCO2

JOH-IMS-0f19a540-3
0.160

View
COc1ccc(C(=O)NCC(N)=O)cc1

MAT-POS-162a9720-11
0.160

View
COc1ccccc1OCCN(C)C(=O)c1cc(=O)[nH]c2ccccc12

BEN-DND-7e92b6ca-2
0.160

View
CC(=O)c1ccc(C)cc1NC(C(N)=O)c1c(Cl)cccc1Cl

KEI-TRE-fa9ada3e-8
0.160

View
NC(O)(O)c1ccccc1C(=O)Oc1cncc(Cl)c1

JON-UIO-314afe9d-4
0.158

View
C=CCOC(=O)C(C)(C)NC(=O)c1conc1CCl

MAR-TRE-a78003aa-61
0.158

View
CN(C=O)CC(=O)Nc1cncc2ccccc12

MAK-UNK-919546f0-5
0.158

View
CC(=O)NC(C)c1cc(Cl)cc(-c2ccc(S(N)(=O)=O)cc2)c1

EDJ-MED-8698005e-1
0.158

View
CC(NC(=O)C(=O)NCc1ccccn1)c1cc(Cl)cc(-c2ccc(S(N)(=O)=O)cc2)c1

EDJ-MED-f073a5ff-3
0.158

View
COC(=O)c1ccc(S(N)(=O)=O)cc1

MAT-POS-7dfc56d9-1
0.158

View
CN(C(=O)Oc1cncc(Cl)c1)C(=O)c1c(N)cnc2cncc(Cl)c12

FAW-UNI-22767737-6
0.157

View
COc1ccc(OC(=O)c2ccccc2)c(C(C)=O)c1

LYN-UNI-7bb260d6-12
0.157

View
COc1cc(OC)cc(C(=O)c2nc(O)sc2CCl)c1

MAR-TRE-aca67d11-69
0.157

View
CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3cc4cc(OC)ccc4oc3=O)cc2)s1

MAT-POS-b5746674-76
0.156

View
CN(Cc1ccc(OCc2cccs2)cc1)C(=O)Cn1nnc2ccccc21

AAR-POS-8a4e0f60-8
0.155

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

WIL-LEE-364b6ea8-10
0.155

View
O=C(Oc1cncc(Cl)c1)c1cccc(O)c1

GIA-UNK-3883fa4f-1
0.154

View
COc1ccc(N(C)C(=O)Cn2nnc3ccccc32)cc1OC

UNK-UNK-2ede4078-94
0.154

View
CN(CCNC(=O)c1cc(=O)[nH]c2ccccc12)c1ccccc1

BEN-DND-7e92b6ca-3
0.154

View
CCOC(=O)c1c(NC(=O)c2cncnc2)sc(C(=O)N(C)C)c1CN1CCOCC1

MAR-TRE-c317dd82-10
0.154

View
Cc1cc(CN(C)C(=O)NC2CC2N)no1

RAF-SAT-b3ff87a1-1
0.154

View
COc1ccc2nccc(C(=O)NN)c2c1

AMD-UAU-3d234461-1
0.154

View
CC(C)=CCc1c2occ(-c3ccc(O)c(O)c3)c(O)c-2c(=O)c(CC=C(C)C)c1O

VIC-UNK-b812fd5a-4
0.154

View
Cc1cc(C)cc(Oc2c(C(F)(F)F)oc3cc(OC(=O)c4ccco4)ccc3c2=O)c1

MAT-POS-ea426761-19
0.153

View
COCC(C)(CC(=O)OC)NC(=O)c1cccc(-n2ncc(C#N)c2N)c1

UNK-CYC-68f84b31-59
0.153

View
O=C(Oc1cncc(Cl)c1)c1cc(Cl)cc2[nH]ccc12

RYA-UNI-da6d17ea-1
0.153

View
CC(NC(=O)C(=O)NC1CC1)c1cc(Cl)cc(-c2ccc(S(N)(=O)=O)cc2)c1

EDJ-MED-f073a5ff-4
0.152

View
COc1cc(Cl)cc(OC(=O)Nn2cnc3ccccc3c2=O)c1

JAN-GHE-f4ca5a00-8
0.152

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)(C)C)c1cncc(Br)c1

LON-WEI-adc59df6-54
0.152

View
Cc1cccc(C(=O)Oc2cncc(F)c2)c1

JON-UIO-56032f80-2
0.152

View
CN(C)[C@H](C(=O)c1ccc2c(c1)OCO2)C1CCC1

JOH-IMS-0f19a540-7
0.152

View
COc1ccc(N(Cc2ccoc2)C(=O)Cc2c[nH]c3ccccc23)cc1

ALP-POS-8ed8d9ec-2
0.152

View
COc1ccc(NC(=O)c2ccc(C(=N)N(C)C)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1

LON-WEI-1908424e-2
0.152

View
O=C(NCc1coc2ccc(F)cc12)c1cncnc1

MAR-TRE-e82e6c98-91
0.152

View
CC(NC(=O)CCl)c1cc(Cl)cc(-c2ccc(S(N)(=O)=O)cc2)c1

DAV-CRI-14a23e73-1
0.152

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)(C)C)c1cncc(C(C)(F)F)c1

LON-WEI-adc59df6-60
0.151

View
Cc1nc2sccn2c1CN(C)C(=O)c1cnc2sccn2c1=O

WIL-UNI-2a57d06c-10
0.151

View
C[C@H]1COc2c(C3(N)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23

MAR-TRE-fffca54f-2
0.151

View
CCOC(=O)C(C)(C)NC(=O)c1conc1CCl

MAR-TRE-a78003aa-89
0.151

View
Nc1ccc(CC(=O)N(Cc2cc(F)co2)c2ccc(NC(=O)c3ccccc3)cc2)cn1

RUT-UNI-630c5802-16
0.150

View
CSCc1cc(C(N)=O)c(CS)cc1C(N)=O

PHI-UNK-c3ab17cb-3
0.150

View
COc1ccc([C@H]2[C@H](C(=O)c3cccc(OC)c3)N3c4ccccc4C=C[C@@H]3[C@]2(C#N)C(N)=O)cc1

MAR-TRE-e86a56b5-16
0.150

View
CCOc1ccccc1C(=O)/C=C/c1cc(C)cc(Br)c1O

DRR-SHR-9a662592-1
0.150

View
CCN(C)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-54
0.149

View
O=C(Oc1cncc(F)c1)c1cccc(OBr)c1

JON-UIO-56032f80-4
0.149

View
COC(=O)C1(C=O)CCOc2ccc(Cl)cc21

EDG-MED-21720aac-3
0.149

View
CN(C(=O)Oc1cncc(Cl)c1)C1=CC2NCC3CC(C)(C)OC3C2N=C1N

FAW-UNI-22767737-3
0.149

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Discussion:

Contributor: Mher, FAST - Wed, 08 Jul 2020 11:48:48 +0000