Molecule Details

MAK-UNK-f983951f-9 View Submission
CC(Cl)C(=O)NC1CC1
Molecular Properties
SMILES:
CC(Cl)C(=O)NC1CC1
MW: 147.05
Fraction sp3: 0.83
HBA: 1
HBD: 1
Rotatable Bonds: 2
TPSA: 29.1
cLogP: 0.89
Covalent Warhead: ✗
Covalent Fragment: ✔️
Source
Enamine BB: EN300-08438
Enamine SCR: Z55928793
Mcule: MCULE-4633076311
MolPort: MolPort-002-465-963

secondary_halide_sulfate

O=C(CCl)N1CCN(S(=O)(=O)c2cccs2)CC1

LON-WEI-8f408cad-3

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CC(Cl)C(=O)NC(=O)NC1CC1

MAK-UNK-f983951f-19
0.559

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O=C(CCl)NC1CC1

MAK-UNK-f983951f-25
0.364

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CC(Cl)C(=O)NC12CC3CC(CC(C3)C1)C2

MAK-UNK-f983951f-3
0.359

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CC(Cl)C(=O)NC(C)C1CC2CCC1C2

MAK-UNK-f983951f-7
0.326

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CC(Cl)C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2

MAK-UNK-f983951f-4
0.311

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O=C(CCl)NC(=O)NC1CC1

MAK-UNK-f983951f-24
0.308

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N#CCC(=O)NC1CC1

SAD-SAT-edc8a235-5
0.289

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CC(Cl)C(=O)NC1(C#N)CCCCC1

MAK-UNK-f983951f-8
0.289

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CC(NC(=O)CCl)C1CC1

MAK-UNK-f983951f-16
0.275

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O=C(CCl)NC1CCCCC1

SAD-SAT-edc8a235-1
0.275

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CC/C(=C\C=O)C(NC(=O)NC1CC1)C(=O)NC(C)=O

JAL-FNM-6aee6781-1
0.273

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CC(Cl)C(=O)N1CCOCC1

MAK-UNK-f983951f-6
0.244

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CC(Cl)C(=O)Nc1ncnc2[nH]cnc12

MAK-UNK-f983951f-10
0.241

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CC(Cl)C(=O)N1CCC(C(=O)N2CCCCC2)CC1

BRU-LEF-cf996d6c-1
0.240

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C=CS(=O)(=O)NC1CCN(C(C)=O)CC1

DAV-IMP-59dd6621-21
0.239

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

EDJ-MED-f073a5ff-4
0.229

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Cc1ccncc1NC(=O)NC1CCCCC1

TRY-UNI-714a760b-11
0.228

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Cc1ccncc1NC(=O)NC1CCCCC1

ALE-HEI-f28a35b5-7
0.228

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Cc1cc(O)ccc1NC(=O)[C@H](C)N1CC(C)C1

RAF-POL-b61b4b25-4
0.224

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Cc1cc(CN(C(=O)NC2CC2)C(=O)C(C)c2cccc(Cl)c2)no1

TRY-UNI-9f475305-8
0.219

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

AAR-POS-d2a4d1df-9
0.218

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CC(=O)OC1CC(C)CCC1C(C)C

MAK-UNK-0cb6a3ad-6
0.217

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Cc1ccncc1NC(=O)C(C)C1CCCCC1

TRY-UNI-714a760b-16
0.217

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CC(=O)N(C(=O)NC1CC1)C1=CNCC=C1C

SEL-UNI-8426c22c-3
0.214

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CS(=O)(=O)NC1CCC(NC(=O)c2cncnc2)CC1

MAR-TRE-c317dd82-88
0.214

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CC(=O)N1CCC(NC(=O)Nc2cnccc2C)CC1

NAU-LAT-3f5f3993-2
0.213

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CNS(=O)(=O)c1ccc(C(C)NC(=O)C(=O)NC2CCC(NS(C)(=O)=O)CC2)cc1

VIJ-CYC-1a381570-8
0.212

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O=C(CCl)CNC(=O)CC(=O)NC1CCCCC1

GIA-UNK-3f36037a-3
0.212

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C[C@@H](CNC(=O)NCc1ccccc1NC(=O)NC1CC1)c1ccccc1

AAR-UNI-c25c2f1e-38
0.211

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CC(N)C(=O)NC1CCOc2ccc(Cl)cc21

MAK-UNK-919546f0-6
0.210

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Cc1ccncc1C(NC(=O)NC1CC1)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-3
0.208

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

MED-UNK-e6e8ef8a-1
0.207

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Cc1ccncc1NC(=O)C(C)CC1CC1

MAT-POS-590ac91e-5
0.207

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C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CC1)c1cccnc1

LON-WEI-adc59df6-44
0.205

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CC(=O)CN(Cc1noc(C)c1C)C(=O)NC1CC1

SAD-SAT-cefd50cc-2
0.203

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Cc1c(N)cncc1NC(=O)NC1CCCCC1

TRY-UNI-714a760b-7
0.200

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CC(O)C1N=CNC1=O

ASH-UNK-e28bb067-10
0.200

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CC(C)NC(=O)C1CCN(C(=O)CF)CC1

VIK-SYN-9a3d118a-3
0.200

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CC(C)Cn1cc(NC(=O)NC2CCCCCC2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-27
0.197

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CC(C)Cn1cc(NC(=O)NC2CCCCCC2)c2ccccc2c1=O

LON-WEI-4d77710c-27
0.197

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CC(=O)N1CCN(C(C)C(=O)Nc2cnccc2C)CC1

BEN-DND-6de5dfa0-10
0.197

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C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NC1CC1)c1cccnc1

NIM-NMI-8bb27a2b-3
0.195

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CC(C)(NC(=O)c1cncnc1)C(=O)NC1CCC(O)CC1

MAR-TRE-c317dd82-82
0.194

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Cc1c(N)cncc1NC(=O)C(C)C1CCCCC1

TRY-UNI-714a760b-13
0.194

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O=C(NC1CCN(C(=O)CCl)CC1)c1ccccc1

AAR-POS-0daf6b7e-5
0.193

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CC(NC(=O)NC(=O)CCl)C1CC2CCC1C2

MAK-UNK-f983951f-18
0.193

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CC(C)N(C)C(=O)C1CCN(C(=O)CCl)CC1

VIR-GIT-7b3d3065-3
0.192

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CC(C)N(C)C(=O)C1CCN(C(=O)CCl)CC1

AAR-POS-0daf6b7e-19
0.192

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CC(C)C(=O)Nc1ccc(-n2cnc(C(=O)NC3CCCC3)c2)nc1

MAR-TRE-3e4e6814-57
0.192

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CC(=O)Nc1ccc(N(C(=O)CCl)C(C(=O)NC2CCCCC2)c2ccccc2)cc1

MAR-LAB-efb042c5-2
0.192

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CC1C(O)CCCN1C(c1ccccc1)c1cc(CN(C)C(=O)NC2CC2)no1

IFT-SAT-023cfffe-4
0.190

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CC1CCN(C(=O)CCl)CC1

SAD-SAT-d8079f6f-4
0.190

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CC(C)CCNC(=O)C(CC(C)C)NC(=O)C1OC1C(=O)O

AAR-POS-ac4b8cb8-1
0.190

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CC(=O)Nc1cnccc1C(C)NCNC(=O)NC1CCCCC1

MAK-UNK-f2409524-18
0.189

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CNC(=O)NC1=C([C@H](C)C(=O)NC)CC(O)C1

JON-UIO-cc955e79-7
0.189

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CC(=O)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-14
0.189

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O=C(CC(=O)N1CCOCC1)NC1CCCCC1

GIA-UNK-3f36037a-1
0.189

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CNC(=O)C1CCN(C(=O)CCl)CC1

MAK-UNK-750cfbcc-2
0.188

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CC(C)NC(=O)N1CCN(C(=O)CCl)CC1

VIK-SYN-9a3d118a-1
0.188

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C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)NC1CC1)c1cccnc1

NIM-NMI-8bb27a2b-17
0.187

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O=C(Nc1cccnc1)NC1CCC(F)CC1

FRA-FAC-9ed5a63a-3
0.186

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CCCC(C(=O)NC1C2CCCCN(C(=O)C3CC3F)C21)C(C)C

UNK-CYC-68f84b31-77
0.186

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CCC(C)NC(=O)COc1c(C)cccc1C

ALE-UNK-fca05062-5
0.185

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CN1CCC(C(=O)NC2CCCCC2NC(=O)C2CCCCC2)CC1

GIA-UNK-d2defdc3-3
0.185

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CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NC2CC2)c2cccnc2)cc1

ALP-POS-88a7a97e-12
0.185

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O=C(Cc1cncnc1)NC1CCNCC1

MAK-UNK-748f8b7a-15
0.185

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Cc1ccncc1NC(=O)C1CCC12CCC2

MAT-POS-590ac91e-22
0.183

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CNC(=O)c1cnc2n1CCC(NC(=O)c1cncnc1)CC2

MAR-TRE-c317dd82-89
0.183

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Cc1ccnc2[nH]c(CC3CCN(C(=O)CCl)CC3)nc12

WAR-XCH-b0339bbe-3
0.183

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O=C(Cl)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-20
0.182

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Cc1ccccc1CC(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-10
0.182

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O=C(NC1CC1)N(Cc1cccnc1)C(=O)c1ccccc1

MIC-SGC-657978c3-2
0.182

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O=C(NC(=O)c1ccccc1)NC1CCCCC1

ZAC-WAB-b0242612-1
0.182

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CC(C)NC(=O)C1CCN(C(=O)CS(C)(=O)=O)CC1

VIK-SYN-9a3d118a-5
0.182

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CC(=O)C(C)NC(=O)c1conc1CCl

MAR-TRE-a78003aa-43
0.182

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CC(C)Cn1cc(NC(=O)NC2CCN(Cc3ccccc3)CC2)c2ccccc2c1=O

MAT-POS-b5746674-105
0.181

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CC[C@H](C(=O)NC1CCCCC1)N(c1ccc(C)cc1)c1nnn[nH]1

CLI-TLC-0b41e95c-1
0.181

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CC(=O)Nc1cnccc1NC(C=O)NC(=O)NC1CCCCC1

MAK-UNK-f2409524-19
0.181

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C=CC(=O)NC1CCN(Cc2ccc(F)cc2)CC1

AHN-SAT-02ef6d10-2
0.180

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NS(=O)(=O)c1cc(C(=O)NC2CC2)c(Br)c(C(=O)N[C@H]2C[C@H]2F)c1

MED-UNK-7e7dab56-6
0.180

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CC(=O)N1CCC(C(=O)NCC#N)CC1

MAR-TRE-6c5ef77a-34
0.180

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CC(C#N)C(=O)NC1CC2CCC1N(C(=O)CC(C)C1CCCO1)C2

UNK-CYC-68f84b31-33
0.179

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CC(=O)NC1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-6de5dfa0-14
0.179

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C[C@H](NC(=O)CO)c1cc(Cl)cc(S(N)(=O)=O)c1

JON-UIO-82a15e73-7
0.179

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CC(=O)N1CCC(S(=O)(=O)c2ccccc2Cl)CC1

JON-UIO-066ce08b-5
0.179

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CC[C@H](C(=O)NC1CCCCC1)N(c1ccc(C)cc1)[C@]1(C)NCC[C@H]1O

CLI-TLC-0925f3e9-1
0.178

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CC(C)[C@H](NC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)Nc1cccnc1

MAR-TRE-9c797165-24
0.178

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CN(C(=O)CCl)C1CCCCC1

SAD-SAT-d8079f6f-9
0.178

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O=C(NC1CC1)N(C(=O)c1ccccc1)c1cccnc1

MIC-SGC-657978c3-8
0.177

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CC(NC(=O)CCl)C1=CC(Cl)=CC2CCCC12

DAV-CRI-eab5efcb-2
0.177

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C[C@H](NC(=O)COF)c1cc(Cl)cc(S(N)(=O)=O)c1

JON-UIO-82a15e73-6
0.177

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C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O

JOH-UNI-8a168a37-1
0.176

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C=C(NC(=O)[C@@H](N)C(C)C)C(=O)N/C(=C/C)C(=O)O

HAI-UNI-1b662ac3-1
0.176

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

MAR-TRE-be9ff7d2-12
0.176

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CCNC(=O)Nc1ccc(OCC(=O)NC2CCCC2)nc1

MAR-TRE-3e4e6814-82
0.176

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CNc1ccc(F)cc1[C@H](O)C(=O)N[C@@H]1CCCNC1

JOH-IMS-0780e8d1-5
0.176

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CC[C@H](C(=O)NC1CCCCC1)N(c1ccc(C)cc1)[C@]1(O)CCCNC1

CLI-TLC-6e8ddb09-1
0.176

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Cc1nnc2c(=O)n(CC(=O)NC3CC3)c3cccnc3n12

MAR-TRE-67513f76-94
0.176

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CC(C)(O)CNC(=O)CCl

MAT-POS-162a9720-9
0.175

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O=C(Nc1cnccc1CO)C(O)C1CCCCC1

CHA-KIN-ceadbd93-3
0.175

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Discussion:

Contributor: Maksym Voznyy - Fri, 22 May 2020 22:52:10 +0000