Molecule Details

MHE-FAS-63bfa48b-13 View Submission
CCCc1c(C)oc2cc(OC(N)=O)cc(C(=O)N(C)C)c2c1=O
Molecular Properties
SMILES:
CCCc1c(C)oc2cc(OC(N)=O)cc(C(=O)N(C)C)c2c1=O
MW: 332.14
Fraction sp3: 0.35
HBA: 5
HBD: 1
Rotatable Bonds: 4
TPSA: 102.84
cLogP: 2.21
Covalent Warhead: ✗
Covalent Fragment: ✗

Filter14_thio_oxopyrylium_salt

carbamate include di-substitued N

Phenylester

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

MHE-FAS-63bfa48b-7
0.800

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

MHE-FAS-63bfa48b-8
0.647

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

MHE-FAS-63bfa48b-6
0.629

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

MHE-FAS-63bfa48b-19
0.608

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

MHE-FAS-63bfa48b-3
0.595

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

MHE-FAS-63bfa48b-4
0.595

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

MHE-FAS-63bfa48b-5
0.595

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

MHE-FAS-63bfa48b-2
0.579

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

MHE-FAS-63bfa48b-18
0.545

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

MHE-FAS-1425a38d-1
0.531

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

MHE-FAS-63bfa48b-1
0.526

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

MHE-FAS-63bfa48b-20
0.512

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

MHE-FAS-63bfa48b-12
0.506

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

MHE-FAS-63bfa48b-17
0.494

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

MHE-FAS-63bfa48b-15
0.488

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

MHE-FAS-63bfa48b-9
0.487

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

MHE-FAS-63bfa48b-10
0.476

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

MHE-FAS-63bfa48b-14
0.475

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

MHE-FAS-63bfa48b-16
0.474

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

MHE-FAS-63bfa48b-11
0.468

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

WIL-UNI-1faa9b10-48
0.229

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

MAR-TRE-fd17a9b8-57
0.213

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

KRI-MAR-d2e3ef86-14
0.204

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N[C@@H](Cc1ccc2oc(=O)[nH]c2c1)C(=O)O

MAR-TRE-e86a56b5-92
0.191

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CCOC(=O)C(C#N)N(O)c1cncnc1

MAR-TRE-85681e92-35
0.188

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

DAV-IMP-59dd6621-3
0.186

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
0.184

View
COc1cccc(CCN(C(=O)c2cc(=O)[nH]c3cccc(N(C)C)c23)c2cccc(Cl)c2)c1

ALP-POS-fc6c627f-2
0.183

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

GAB-REV-df64cf17-17
0.182

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CC(=O)N(C(=O)CCl)c1cncc(N)c1

DAN-PUR-19f24f0c-2
0.181

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CCOC(=O)c1c(C)oc(N)c1C#N

MAR-TRE-6c5ef77a-69
0.181

View
Cc1nc(CN(C)C(=O)NCC#N)cs1

MAK-UNK-be3f299e-1
0.180

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

BEN-DND-7e92b6ca-2
0.179

View
CCCc1c(C)[nH]c2[nH]n(-c3ccccc3)c(=O)c2c1=O

LON-WEI-5e7d1b3e-26
0.179

View
CCCc1c(C)[nH]c2[nH]n(-c3ccccc3)c(=O)c2c1=O

LON-WEI-4d77710c-26
0.179

View
CCOC(=O)CN(C(C)=O)c1cncnc1

MAR-TRE-85681e92-55
0.179

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

EDJ-MED-edeb0d3a-3
0.179

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

EDJ-MED-edeb0d3a-1
0.179

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

BEN-DND-b89db3f2-5
0.179

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

WIL-UNI-1faa9b10-43
0.178

View
CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(OC)c(OC)c3)C2)C1c1ccc(F)cc1

MAT-POS-b5746674-79
0.178

View
CCOC(=O)C(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O

GER-UNI-9e096ee1-1
0.178

View
Cc1cc(=O)[nH]c(CCNC(=O)CN(C)Cc2cccnc2)n1

MAR-TRE-c8530538-54
0.178

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CCCNC(=O)C(C)NC(=O)N(C)Cc1csc(C)n1

ALE-UNK-fca05062-9
0.177

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COc1ccc2c(=O)cc(CC3CCCCC3)oc2c1

LYN-UNI-7bb260d6-6
0.177

View
CCOC(=O)C(C(=O)OCC)c1nc(O)oc1CCl

MAR-TRE-8a25d817-37
0.176

View
CC(C)Oc1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2ccno2)c2cccnc2)cc1

ALP-UNI-fe744232-20
0.176

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

RAF-SAT-b3ff87a1-1
0.176

View
COc1cccc(CCN(C(=O)c2cc(=O)[nH]c3ccccc23)c2cccc(Cl)c2)c1

ALP-POS-ddb41b15-4
0.175

View
Cc1oc(C2CCN(C(=O)CC3CCCCC3)CC2)nc1C(=O)N(C)C

MAT-POS-ea426761-43
0.175

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CCCc1ccncc1NC(=O)[C@](C)(O)C(C)C

JOH-IMS-d6628593-1
0.174

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

JON-UIO-56032f80-6
0.173

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

BEN-DND-7e92b6ca-3
0.173

View
COc1cc(O)cc(OC)c1C[C@H](N)C(=O)O

MAR-TRE-e86a56b5-85
0.173

View
CCC(c1cccnc1)N(C)C(=O)NCCc1nc(C)cc(=O)[nH]1

MAR-TRE-c8530538-65
0.173

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

MAT-POS-b5746674-76
0.172

View
COc1cccc(CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)c2cccc(Cl)c2)c1

ALP-POS-fc6c627f-1
0.172

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

MAR-TRE-ebcc4ad6-36
0.172

View
Cc1cc(=O)oc2cc(OCCC#N)ccc12

MAR-TRE-1c920f6f-50
0.172

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

MAR-TRE-a78003aa-89
0.172

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

TAM-UNI-d1c3dd9f-4
0.171

View
CC(C)Oc1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2ccon2)c2cccnc2)cc1

ALP-UNI-fe744232-24
0.171

View
CC(=O)Oc1ccc2c(c1)OCO2

JOH-IMS-7e73aedd-9
0.171

View
CC(=O)Oc1ccc2c(c1)OCO2

JOH-IMS-0f19a540-3
0.171

View
CCOC(=O)C(C)(C(=O)OCC)c1nc(O)oc1CCl

MAR-TRE-8a25d817-34
0.170

View
CN(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12

MAK-UNK-0d6072ac-13
0.170

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

MAR-TRE-a78003aa-63
0.170

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CCNc1ncc(C#N)cc1N(CCC(=N)N)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-8
0.170

View
CCc1nc(C)c(CC(=O)N(C)Cc2ccc3ncccc3c2)c(=O)[nH]1

MAR-TRE-c8530538-89
0.170

View
COc1ccccc1OCCN(C(=O)c1cc(=O)[nH]c2ccccc12)c1cccc(Cl)c1

ALP-POS-fc6c627f-3
0.169

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

AAR-POS-d2a4d1df-9
0.169

View
CCOC(=O)C(Sc1cc(C)nc(N)n1)C(C)=O

MAR-TRE-f5c2d31c-77
0.169

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CCOC(=O)C(c1csc(N)n1)N(O)c1cncnc1

MAR-TRE-85681e92-84
0.168

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COC(=O)c1ccc2oc(=O)n(CC#N)c2c1

MAR-TRE-a3327163-14
0.168

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

KTA-UNK-ec872bc6-1
0.168

View
COc1cc(CCNC(=O)C(c2cccnc2)N(C(=O)c2cocn2)c2ccc(OC(C)C)cc2)ccn1

ALP-UNI-fe744232-23
0.168

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

MAT-POS-ea426761-23
0.167

View
CCOC(=O)C(C#N)C(=O)c1ccc(N)cc1

MAR-TRE-0fda4e82-80
0.167

View
CCOC(=O)C(Br)CNC(=O)c1conc1CCl

MAR-TRE-a78003aa-13
0.167

View
CCNC(=O)c1cc(S(=O)(=O)N2CCC(C(N)=O)CC2)ccc1OC

MAR-TRE-fd17a9b8-50
0.167

View
CCCCc1cc(C)cc(C(=O)OC2=C(C)CC=C2C)c1NC(=O)c1nc(F)c2c(=N)nc(N)[nH]n12

JAR-IMP-b007c7c2-3
0.165

View
COc1cccc(CCN(C(=O)c2cc(=O)[nH]c3cc(OC)ccc23)c2cccc(Cl)c2)c1

ALP-POS-19e898d3-2
0.165

View
O=C(NCC1COc2ccccc2O1)c1cc(=O)[nH]c2ccccc12

MAT-POS-54c4bf04-1
0.165

View
CN(CCc1cccc(NC(=O)Nc2cccnc2)c1)C(N)=O

BAR-COM-21d20d65-8
0.165

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

GAB-REV-df64cf17-1
0.165

View
CCOC(=O)C1=CC(OC(CC)CC)C(NC(C)=O)C(N)C1

KEI-TRE-fa9ada3e-12
0.165

View
CCc1cc(=O)oc2c(C)c(OCC(=O)OC)ccc12

MAT-POS-ea426761-22
0.165

View
CCOC(=O)C1=CC(OC(CC)CC)C(NC(C)=O)C(N)C1

MAR-TRE-ebcc4ad6-33
0.165

View
CCOC(=O)c1cc2c(=O)[nH]c(=O)n(CC)c2nc1C

MAT-POS-b5746674-135
0.165

View
Cc1nnn(-c2ccc(N(C(=O)c3cocn3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)cc2)n1

ALP-POS-95f71980-33
0.164

View
CCNC(=O)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-UNI-fe744232-9
0.164

View
NCCc1n[nH]c(NC(=O)[C@@H]2CCOc3ccc(Cl)cc32)n1

ROB-UNI-569bc02e-3
0.164

View
CCNc1ncc(C#N)cc1N(C)c1cn(C(C)=O)c2ccccc12

GAB-REV-df64cf17-10
0.164

View
Cc1cc(C(=O)Nc2cnccc2SCCCO)c(C)o1

MAR-TRE-3e4e6814-78
0.163

View
CNc1ncccc1C(=O)NCCc1nc(C)cc(=O)[nH]1

MAR-TRE-c8530538-53
0.163

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Cc1ncc(CCc2cccc(NC(=O)Nc3cccnc3)c2)[nH]1

BAR-COM-21d20d65-5
0.163

View
COc1ccnc(C(=O)NCCc2nc(C)cc(=O)[nH]2)c1

MAR-TRE-c8530538-52
0.163

View
CCOC(=O)CNC(=O)CNC(=O)c1conc1CCl

MAR-TRE-a78003aa-14
0.163

View
N#CCNC(=O)Cn1c(=O)[nH]c2ccccc2c1=O

MAR-TRE-0fda4e82-3
0.163

View
Cc1nc(SCC(=O)C2CC2)c(C#N)c(C)c1C

MAR-TRE-14ce9fd6-2
0.163

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Discussion:

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