Molecule Details

UNK-CYC-68f84b31-36 View Submission
CC(C)c1nc(C#N)c(NNC(=O)CN(C)C(=O)OCc2ccccc2)o1
Molecular Properties
SMILES:
CC(C)c1nc(C#N)c(NNC(=O)CN(C)C(=O)OCc2ccccc2)o1
MW: 371.16
Fraction sp3: 0.33
HBA: 7
HBD: 2
Rotatable Bonds: 7
TPSA: 120.49
cLogP: 2.38
Covalent Warhead: ✗
Covalent Fragment: ✗
Order Status
Shipped: 2021-05-12

Oxygen-nitrogen single bond

Singel acyclic N-N bonds

Filter20_hydrazine

carbamate, CBZ Protected

carbamate include di-substitued N

acyl hydrazine

Long aliphatic chain

Hetero_hetero

hydrazine

CC(C)c1nc(C#N)c(NNC(=O)c2cccc(-n3nccc3C(F)(F)F)c2)o1

UNK-CYC-68f84b31-90
0.343

View
CCc1nc(SCC(=O)OCc2ccccc2)[nH]c(=O)c1C#N

MAR-TRE-a3327163-76
0.297

View
N#C[C@H](CCc1ccccc1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1

VAL-UNK-82caa8e7-1
0.290

View
CCc1nc(SCC(=O)OCc2ccccc2)c(C#N)cc1C

MAR-TRE-1c920f6f-96
0.287

View
C#CCN(C)C(=O)C(CCc1ccccc1)NC(=O)C1CC(O)CN1C(=O)OCc1ccccc1

VAL-ASS-db6a4353-1
0.287

View
Cc1cc(C)c(C#N)c(SCC(=O)OCc2ccccc2)n1

MAR-TRE-1c920f6f-81
0.286

View
O=C(Cc1nc(O)oc1CCl)OCc1ccccc1

MAR-TRE-8a25d817-83
0.280

View
O=C(CCl)NC(=O)OCc1ccccc1

MAK-UNK-f983951f-5
0.277

View
O=C(OCc1ccccc1)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-4
0.275

View
CC(CC(=O)OCc1ccccc1)NC(=O)c1cccc(-n2ncc(C#N)c2N)c1

UNK-CYC-68f84b31-6
0.272

View
O=C(CCl)NOCc1ccccc1

MAK-UNK-f983951f-13
0.272

View
CC(NC(=O)OCc1ccccc1)C(=O)NS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1

UNK-CYC-68f84b31-75
0.268

View
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(C=O)Cc1ccccc1

MAT-POS-bfefc3ea-2
0.265

View
COCc1cc(C)nc(SCC(=O)NCc2ccccc2)c1C#N

MAR-TRE-a3327163-30
0.264

View
CCc1nc(SCC(=O)NCc2ccccc2)[nH]c(=O)c1C#N

MAR-TRE-a3327163-36
0.260

View
NCCNC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1

VAL-ASS-c8151e3f-1
0.259

View
COC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1

FAR-UNI-a04c1544-1
0.255

View
O=C(NC(Cc1ccccc1)C(=O)NCc1ccno1)OCc1ccccc1

BAR-COM-4e090d3a-19
0.255

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CCC(C)NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(OC)cc1

MAT-POS-b5746674-62
0.252

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CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NCC(N)=O

FAR-UNI-124f5ee8-1
0.250

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CN(C(=O)Cc1cccc(Cl)c1)c1c(C#N)ncc2ccccc12

JOH-UNI-3fc3434e-9
0.250

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CN(C(=O)Cc1cccc(Cl)c1)c1c(C#N)ncc2ccccc12

JOH-UNI-ee5ed7c8-9
0.250

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CCc1nc(SCC(=O)NCCc2ccccc2)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-24
0.250

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CC(C)(C#N)OCc1ccccc1

MAK-UNK-be3f299e-2
0.250

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Cc1nc(C#N)c(NCc2ccco2)o1

MAR-TRE-6c5ef77a-53
0.250

View
COC(=O)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-3
0.247

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N#Cc1cnn(-c2cccc(C(=O)NNC(=O)OCc3ccccc3)c2)c1N

UNK-CYC-68f84b31-52
0.241

View
CN(CCc1ccccc1)C(=O)CCNC(=O)Nc1ccccc1

AAR-UNI-c25c2f1e-100
0.237

View
CCC(=O)N[C@H](Cc1ccccc1)C(=O)NCCN(C)C

JUA-UNI-b93289a4-6
0.237

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COc1ccc(CNc2oc(C)nc2C#N)cc1

MAR-TRE-a3327163-70
0.234

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N#Cc1ccc(C(Cc2ccccc2)C(N)=O)cn1

MAK-UNK-9955b1f3-12
0.234

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N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O

FAR-UNI-9a76d7b5-1
0.234

View
N=C(N)NCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O

AAR-POS-fca48359-12
0.234

View
Cc1ccnn1CC(=O)NCC(NC(=O)C(C)C#N)c1ccccc1

BAR-COM-0f94fc3d-7
0.234

View
CN(C)CCCNc1oc(-c2ccccc2F)nc1C#N

MAR-TRE-a3327163-83
0.233

View
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)NCC(=O)C=[N+]=[N-])C(C)C

MAT-POS-bfefc3ea-3
0.232

View
CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCC(=O)OCc2ccccc2)c2cccnc2)cc1

ALP-POS-88a7a97e-44
0.232

View
O=C(NNC(=O)C(=O)Nc1cccc(-n2nccc2C(F)(F)F)c1)OCc1ccccc1

UNK-CYC-68f84b31-17
0.231

View
CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1

ALE-UNK-fca05062-2
0.230

View
CCNc1ncc(C#N)cc1NC(=O)Nc1ccccc1

PET-SGC-0f1d26ed-1
0.230

View
CC(=O)C(Cc1ccccc1)NC(=O)CCl

MAK-UNK-f983951f-22
0.230

View
O=C(OCc1ccccc1)c1ccc(CNC(=O)C2CCN(C(=O)CCl)CC2)cc1

SAD-SAT-29425be4-29
0.229

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

MAR-TRE-e86a56b5-55
0.229

View
N#Cc1ncc2ccccc2c1NC(=O)Cc1cccc(Cl)c1

JOH-UNI-ee5ed7c8-8
0.229

View
N#Cc1cnc(SCC(=O)NCCc2ccccc2)nc1N

MAR-TRE-0fda4e82-1
0.229

View
N#Cc1ncc2ccccc2c1NC(=O)Cc1cccc(Cl)c1

JOH-UNI-3fc3434e-8
0.229

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CC(C)[C@@H](NC(=O)Cc1ccccc1)C(=O)Nc1ccc(N)nc1

MAR-TRE-74c6519b-52
0.228

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O=C(CC(O)O)NCCCc1ccccc1

NEL-UNI-1464a899-4
0.227

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Cc1ccncc1NC(=O)CN1CCN(C(=O)OCc2ccccc2)CC1

BEN-DND-09b88bf4-7
0.227

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C=CC(=O)N[C@H](Cc1ccccc1)C(=O)NCCN(C)C

JUA-UNI-a9dfaed1-6
0.227

View
O=C(Nc1cncc2ccccc12)[C@@H]1CN(C(=O)OCc2ccccc2)Cc2ccc(Cl)cc21

VLA-UNK-5b0345c3-2
0.227

View
N#Cc1ccc(-c2ccccc2)nc1SCc1ccc(C(=O)O)cc1

MAR-TRE-14ce9fd6-48
0.225

View
Oc1nc(CCCOCc2ccccc2)c(CCl)o1

MAR-TRE-8a25d817-31
0.224

View
C=CC(=O)NC1CC(OCc2ccccc2)C1(C)C

DAV-IMP-59dd6621-7
0.224

View
COCCNc1oc(-c2cccc(Cl)c2)nc1C#N

MAR-TRE-a3327163-89
0.223

View
CCOC(=O)CN(Cc1ccccc1)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-31
0.223

View
CC(OCC1CCCCO1)C(=O)N(CCc1ccccc1)Cc1cccnc1

BAR-COM-4e090d3a-55
0.222

View
O=C(Cc1cccnc1)NCc1ccccc1

NAU-LAT-64f4b287-9
0.222

View
N#Cc1ncccc1NC(=O)Cc1cccc(Cl)c1

AGN-NEW-c7b24fe3-4
0.222

View
N#C/C(C(=O)NCc1ccccc1)=C(/O)CCl

JOH-UNI-c7afdb96-15
0.222

View
N#Cc1cc(C(=O)Nc2ccccc2)c(N)nc1SCC(N)=O

MAR-TRE-0fda4e82-84
0.221

View
N#Cc1ncc(NC(=O)Cc2cccc(Cl)c2)c2ccccc12

JIN-POS-6dc588a4-24
0.221

View
O=C(Cc1cccc(Cl)c1)Nc1onc2ccccc12

VLA-UNK-4cf5aa07-2
0.220

View
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O

JOH-MSK-8ad0fd05-1
0.219

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CN(Cc1cnc(C#N)nc1CN(C)C(=O)CCl)C(=O)CCl

MAK-UNK-72659d64-15
0.219

View
CNc1oc(COc2ccc(Cl)cc2)nc1C#N

MAR-TRE-6c5ef77a-70
0.219

View
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCNC1=O)C(O)S(=O)(=O)O

JOH-MSK-46727e7b-1
0.218

View
COCCNc1oc(-c2ccccc2Cl)nc1C#N

MAR-TRE-a3327163-87
0.218

View
CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CCCNC(N)=O)C(N)=O

SAL-INS-68b48d12-2
0.217

View
COc1ccc(CCNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1

MAT-POS-b5746674-58
0.217

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

MAK-UNK-10dfa458-39
0.216

View
COCc1cc(C)nc(SCC(=O)Nc2ccccc2O)c1C#N

MAR-TRE-a3327163-18
0.216

View
Cn1cc(CCCc2ccccc2)c(C(=O)NC[C@@H]2CCCO2)n1

PAU-UNI-6d15a9f5-1
0.216

View
CC(=O)N[C@H](C(=O)Nc1ccsc1)[C@@H](C)OCc1ccccc1

LAU-FAC-e2c8b4ad-1
0.216

View
COCCNc1oc(-c2ccccc2F)nc1C#N

MAR-TRE-a3327163-58
0.216

View
C=CC(=O)NC(C(=O)NCc1ccccc1)c1cccnc1

NIM-UNI-bb9030bf-1
0.216

View
N#Cc1cncc(NC(=O)Cc2cccnc2)c1

DAR-DIA-23aa0b97-6
0.214

View
CCC(C)C(C)C(=O)NC[C@@H]1C[C@H](F)CN1C(=O)c1ccc(C#N)[nH]1

UNK-CYC-68f84b31-20
0.214

View
O=C(CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1)OCc1ccccc1

EDJ-MED-c40d95bc-1
0.214

View
CCOC(=O)[C@@H](CCc1ccccc1)N[C@H](C)C(=O)Nc1cccc(CN2CCCC2)c1

FRA-BIO-8bf1eac9-4
0.214

View
O=C(Cc1ccccc1)N(C(=O)NCC1CC1)c1cccnc1

MIC-SGC-657978c3-5
0.214

View
O=c1cc(-c2ccc(OCc3ccccc3)cc2)oc2ccccc12

MAR-UNI-c84db004-9
0.214

View
COCCCNc1oc(-c2ccccc2Cl)nc1C#N

MAR-TRE-a3327163-84
0.214

View
CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=O)C(N)=O

SAL-INS-68b48d12-4
0.213

View
CN(C(=O)C(CC#N)c1cccc(Cl)c1)c1cncc2ccccc12

JOH-UNI-ee5ed7c8-7
0.212

View
CN(C(=O)C(CC#N)c1cccc(Cl)c1)c1cncc2ccccc12

JOH-UNI-3fc3434e-7
0.212

View
COCCCNc1oc(-c2ccccc2F)nc1C#N

MAR-TRE-a3327163-74
0.212

View
CC(C(=N)N)S(=O)(=O)NCCc1ccccc1

MAK-UNK-27459e11-2
0.211

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

MAR-TRE-85681e92-35
0.211

View
CCNc1ncc(C#N)cc1N(C)c1nc(-c2ccccc2)cs1

GAB-REV-df64cf17-16
0.211

View
CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O

JUS-UNI-57125a42-1
0.211

View
CCc1nc(SCC(=O)NCc2ccco2)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-2
0.211

View
O=C(OCc1ccccc1)C1CCCN1c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-18
0.211

View
CC(=O)N[C@H](C(=O)NCC#CBr)[C@@H](C)OCC1CN(Cc2ccccc2)CCO1

MAK-UNK-a7992eb3-21
0.210

View
COCc1cc(C)nc(SCc2ccccc2)c1C#N

MAR-TRE-1c920f6f-14
0.210

View
O=C(NCc1cccnn1)NC(Cc1ccccc1)c1cccs1

BAR-COM-4e090d3a-29
0.210

View
COC(=O)c1ccc(COc2nc(C)cc(C)c2C#N)o1

MAR-TRE-a3327163-79
0.210

View
CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1CCCC1C(=O)O

AAR-POS-fca48359-3
0.209

View
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O

DAV-UNI-bdcebb58-1
0.209

View
CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CO)C(=O)N[C@@H](CCCNC(N)=O)C(N)=O

SAL-INS-68b48d12-12
0.209

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Discussion:

Contributor: UNK, Cyclica - Sun, 16 May 2021 03:20:21 +0000