Molecule Details

MAK-UNK-f983951f-7 View Submission
CC(Cl)C(=O)NC(C)C1CC2CCC1C2
Molecular Properties
SMILES:
CC(Cl)C(=O)NC(C)C1CC2CCC1C2
MW: 229.12
Fraction sp3: 0.92
HBA: 1
HBD: 1
Rotatable Bonds: 3
TPSA: 29.1
cLogP: 2.55
Covalent Warhead: ✗
Covalent Fragment: ✔️
Source
Enamine BB: EN300-08451
Enamine SCR: Z56949562
Mcule: MCULE-7589151307
MolPort: MolPort-002-465-975

secondary_halide_sulfate

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

LON-WEI-8f408cad-3

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

MAK-UNK-f983951f-18
0.537

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CC(Cl)C(=O)NC1CC1

MAK-UNK-f983951f-9
0.326

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

MAK-UNK-f983951f-3
0.308

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

MAK-UNK-f983951f-19
0.283

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

MAK-UNK-f983951f-4
0.276

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CC(NC(=O)CCl)C1CC1

MAK-UNK-f983951f-16
0.245

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

MAK-UNK-f983951f-8
0.217

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

BRU-LEF-cf996d6c-1
0.203

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

MAR-TRE-a78003aa-27
0.194

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

MAK-UNK-f983951f-10
0.188

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

BRU-CON-67e07230-1
0.185

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

MAK-UNK-0cb6a3ad-6
0.183

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

DAV-IMP-59dd6621-21
0.180

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CC(Cl)C(=O)N1CCOCC1

MAK-UNK-f983951f-6
0.179

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O=C(Cl)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-20
0.176

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CC(NC(=O)CCl)C1CCc2ccc(S(N)(=O)=O)cc2N1C

JOK-SYG-ac99ed27-1
0.176

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

MAR-TRE-a78003aa-43
0.176

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C=CC(=O)N1CCC(C(=O)NC(C)c2cccc(S(N)(=O)=O)c2)CC1

SAD-SAT-1f400d17-4
0.174

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COc1ccc(S(=O)(=O)NCC2CCCO2)cc1C(=O)NC(C)C

MAR-TRE-fd17a9b8-8
0.174

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

MAR-TRE-a78003aa-34
0.174

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

DAV-CRI-eab5efcb-2
0.173

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CC(C)C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCc1ccoc1

NJA-MAN-b8640440-4
0.173

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

VIK-SYN-9a3d118a-3
0.172

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C[C@@H](NC(=O)N1CCCCCO1)[C@@H]1CCOC1

RAF-POL-950dada1-10
0.171

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

MAR-TRE-be9ff7d2-29
0.171

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C[C@H]1C[C@@H]1[C@@H](C)[C@H](NC(=O)c1cc(Cl)ccc1O)C(O)S(=O)(=O)O

CLI-SEL-8a9c31f1-1
0.171

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CC(C)N(C)C(=O)C1CC2CC1CN2C(=O)CCl

MAK-UNK-3f402c2b-28
0.169

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CC(=O)N[C@H](C(=O)NCC#CBr)[C@@H](C)OC1CS(=O)(=O)C1

MAK-UNK-1bb0b7ee-10
0.169

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

MAK-UNK-919546f0-6
0.169

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

JAR-IMP-dd656357-9
0.169

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COc1ccc(S(=O)(=O)N2CCC(C(N)=O)CC2)cc1C(=O)NC(C)C

MAR-TRE-fd17a9b8-4
0.169

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CC(C)C(NC(=O)c1cncnc1)c1ccc2c(c1)OCCCO2

MAR-TRE-a9136c7b-74
0.169

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CC(C)Cc1ccc(C(NC(=O)C2CCN(C(=O)CCl)CC2)C(C)C)cc1

SAD-SAT-29425be4-13
0.169

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CC(NC(=O)C12CC3CC(CC(C3)C1)C2)C(c1ccccc1)N1CCN(C)CC1

NJA-MAN-b9fb953f-8
0.169

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CCCC1CC(C(=O)NC(C(C)Cl)C2OC(SC)C(O)C(O)C2O)N(C)C1

MAR-UCB-195bc32d-31
0.169

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Cc1ccncc1NC(=O)C1CC(C2CC2)C1

MAT-POS-590ac91e-18
0.167

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CC(C)C(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-36
0.167

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CC(=O)N1CC2CC1CN2C(=O)CCl

MAK-UNK-3f402c2b-29
0.167

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CCC(NC(=O)c1cnc(C2CC2)[nH]c1=O)c1ccc(C)cn1

MAR-TRE-c8530538-49
0.165

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C[C@@H]([C@H](NC(=O)c1cc(Cl)cc(Cl)c1CO)C(O)S(=O)(=O)O)[C@H]1C[C@H]1O

CLI-SEL-e6be0654-1
0.165

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CN1CCC(C(c2ccccc2)N2CC3CC2CN3C(=O)CCl)CC1

MAK-UNK-3e0761f8-9
0.165

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

JAL-FNM-6aee6781-1
0.164

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Cc1ccncc1NC(=O)C(C)CC1CC1

MAT-POS-590ac91e-5
0.164

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CC1CCC(C(C)C)C(O)C1

MAK-UNK-0cb6a3ad-5
0.164

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

UNK-CYC-68f84b31-33
0.163

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Cc1c(C#N)nc2cc(Cl)cc(Cl)c2c1C(=O)N[C@H](C=O)[C@H]1C[C@@H]1CO

CLI-TLC-c32d07cb-1
0.163

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Cc1c(C#N)nc2cc(Cl)cc(Cl)c2c1C(=O)N[C@H](C=O)[C@@H]1C[C@H]1CO

CLI-TLC-e39570bf-1
0.163

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CC(C)C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc2c(c1)OCO2

NJA-MAN-b9fb953f-2
0.163

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Cc1ccncc1NC(=O)C(c1cccc(Cl)c1)C(C)C

JAN-GHE-83b26c96-9
0.163

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

JAG-UCB-a3ef7265-19
0.163

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COC(=O)C(C)CNC(=O)c1conc1CCl

MAR-TRE-a78003aa-8
0.162

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

MAR-TRE-a78003aa-71
0.162

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Cc1cccc(NC(=O)C(C#N)C(=O)C2CC2)c1

JOH-UNI-c7afdb96-8
0.162

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O=C(CCl)N1CC2CC1CN2C(c1ccccc1)c1ccccc1

MAK-UNK-df1a028e-9
0.162

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CC(CO)NC(=O)c1conc1CCl

MAR-TRE-a78003aa-30
0.162

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

VIK-SYN-9a3d118a-1
0.161

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

EDJ-MED-f073a5ff-4
0.161

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CC(O)N1CCN(C(O)CCl)CC1C(CC(N)=O)NC(=O)CN

DAV-CRI-e1c2b579-5
0.160

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

VIK-SYN-9a3d118a-5
0.159

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CC(C(=O)N(C(=O)C(C)c1ccccc1)C1CCC(O)CC1)c1ccccc1

WAR-XCH-bdd24732-1
0.159

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NS(=O)(=O)C1CCC2CCc3cc(C(=O)NNC(=O)CCl)sc3C2C1

SEL-UNI-cd366922-3
0.159

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

MAR-TRE-be9ff7d2-12
0.159

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O=C(NCc1nncn1C1CC1)c1cccc(Cl)c1

NAU-LAT-e1818702-11
0.159

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Cc1cccc(NC(=O)C(C#N)C(=O)C2CCC2)c1

JOH-UNI-c7afdb96-7
0.158

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Cc1ccncc1NC(=O)C(C)C1CCCCC1

TRY-UNI-714a760b-16
0.158

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CCc1nnc(C(NC(=O)c2cncnc2)C2CCCOC2)o1

MAR-TRE-a9136c7b-29
0.157

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CC(=O)N[C@@H](C)C(=O)Nc1cnccc1C

MAT-POS-590ac91e-13
0.157

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O=C(CCl)N1CC2CC1CN2C(c1ccccc1)C1CCCCC1

MAK-UNK-5d2caa6f-4
0.157

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

MAR-TRE-c317dd82-71
0.157

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CC(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-43
0.156

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

MAK-UNK-f983951f-1
0.155

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

MAR-TRE-c317dd82-48
0.155

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CC(NC(=O)C(C)n1ccn(C)c1=[Au+]Cl)C(=O)O

MAR-TRE-4f39ef4a-59
0.155

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CC(C)COc1ccc(C(C)NC(=O)C2CCN(C(=O)CCl)CC2)cc1

SAD-SAT-29425be4-28
0.155

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CC(NC(=O)c1ccccc1OCC(N)=O)c1cnn(C)c1

BAR-COM-4e090d3a-62
0.155

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O=C(C(F)Cl)N1CCCC(c2nc3ccccc3s2)C1

JOO-IND-b13e14cc-2
0.155

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CC(C(N)=O)c1cc(Cl)cc2c1OCC[C@H]2C(=O)Nc1nncn1C1CC1

BAR-COM-ace1b61b-2
0.155

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O=C(CCl)NC1CC1

MAK-UNK-f983951f-25
0.154

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O=C(N[C@H]1[C@H]2CCC[C@H]21)c1ccc2nc[nH]c2n1

RAF-POL-950dada1-24
0.154

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Cc1cccc(NC(=O)C(C#N)C(=O)C2CCCC2)c1

JOH-UNI-c7afdb96-6
0.154

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CC(O)N1CCN(C(O)CCl)CC1C(CC(N)=O)NC(N)=O

DAV-CRI-e1c2b579-2
0.154

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CC(C1=CCN(C(=O)CCl)C=C1)C1CNC(S(N)(=O)=O)C(C#N)C1

ABI-UNK-6fa18b51-1
0.154

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O=C1CC(C(c2ccccc2)N2CC3CC2CN3C(=O)CCl)CCN1

MAK-UNK-5d2caa6f-24
0.154

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CC(NC(=O)CCl)C1=CC(Cl)=CC2CNCC12

DAV-CRI-eab5efcb-5
0.154

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CC(NC(=O)c1cncnc1)c1coc2ccccc12

MAR-TRE-8190bb11-98
0.154

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O=C(CCl)N1CC2CC1CN2C(c1ccccc1)C1CCOCC1

MAK-UNK-5d2caa6f-5
0.153

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CCC(C(=O)Nc1ccc(Cl)cc1)[C@@H]1CCC[C@H]1C(F)(F)F

JON-UNI-4b544d07-5
0.152

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CC(NC(=O)CCl)C1=CC(Cl)=CC2CCNC12

DAV-CRI-eab5efcb-3
0.152

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CC(=O)NC(CC(N)=O)C1CN(C(O)CCl)CCN1C(C)O

DAV-CRI-e1c2b579-1
0.152

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CC(NC(=O)CCl)C1=CC(Cl)=CC2NCCC12

DAV-CRI-eab5efcb-4
0.152

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COc1ncc(Cl)cc1C(=O)N[C@H](C=O)C1CC1

CLI-TLC-7c865d89-1
0.152

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C[C@H](NC(=O)C(F)F)c1cccc(F)c1

JON-UIO-066ce08b-14
0.152

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

MAR-TRE-799db12b-62
0.151

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CC(NC(=O)C(CO)n1ccn(C)c1=[Au+]Cl)C(=O)O

MAR-TRE-4f39ef4a-61
0.151

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

AAR-POS-ac4b8cb8-1
0.151

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

MAR-TRE-c8530538-65
0.151

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)C1COC(C2CC2)C1

ALP-POS-e980f4ea-42
0.150

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

MAR-TRE-be9ff7d2-68
0.150

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

EDJ-MED-f073a5ff-2
0.150

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CCc1nnc(C(NC(=O)c2cncnc2)C2CCN(C)CC2)o1

MAR-TRE-c317dd82-85
0.149

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Discussion:

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