Molecule Details

MAK-UNK-a7992eb3-17 View Submission
c1ccc(C2(COC3CCN(Cc4ccsc4)CC3)CCCC2)nc1
Molecular Properties
SMILES:
c1ccc(C2(COC3CCN(Cc4ccsc4)CC3)CCCC2)nc1
MW: 356.535
Fraction sp3: 0.57
HBA: 4
HBD: 0
Rotatable Bonds: 6
TPSA: 25.36
cLogP: 4.6361
Covalent Warhead: ✗
Covalent Fragment: ✔️

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

LON-WEI-8f408cad-3

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c1ccc(OC2CCN(Cc3ccsc3)CC2)nc1

MAK-UNK-a7992eb3-16
0.539

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O=S1(=O)CC(OCC2(c3ccccn3)CCCC2)C1

MAK-UNK-1bb0b7ee-2
0.474

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O=S1(=O)CC(OC2CCN(Cc3ccsc3)CC2)C1

MAK-UNK-a7992eb3-15
0.425

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c1ccc(CN2CCOC(COC3CCN(Cc4ccsc4)CC3)C2)cc1

MAK-UNK-a7992eb3-10
0.415

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CC1C(OCC2(c3ccccn3)CCCC2)CCCN1Cc1ccccc1

MAK-UNK-1bb0b7ee-4
0.415

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CC(=O)C1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-15
0.408

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OC1CCN(Cc2ccsc2)CC1

AAR-POS-d2a4d1df-7
0.397

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c1ccc(CN2CCOC(COCC3(c4ccccn4)CCCC3)C2)cc1

MAK-UNK-a7992eb3-24
0.396

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c1ccc(OCC2(c3ccccn3)CCCC2)nc1

MAK-UNK-1bb0b7ee-1
0.390

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CC1C(OC2CCN(Cc3ccsc3)CC2)CCCN1Cc1ccccc1

MAK-UNK-a7992eb3-13
0.389

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Cc1ccc(COC(=O)CCOC2CCN(Cc3ccsc3)CC2)cc1

MAK-UNK-acefcb18-31
0.379

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O=C(Nc1ccccc1OC1CCN(Cc2ccsc2)CC1)C1CCN(C(=O)CCl)CC1

MAK-UNK-a7992eb3-1
0.362

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O=C(Nc1cccnc1)NC1CCN(Cc2ccsc2)CC1

MAK-UNK-009ebe36-10
0.344

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c1ccc(OC2CCN(Cc3ccsc3)CC2)c(CNc2nc3ccccc3[nH]2)c1

MAK-UNK-a7992eb3-12
0.343

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OCC1(c2ccccn2)CCCC1

AAR-POS-0daf6b7e-22
0.342

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O=C(CCl)N1CCN(Cc2ccsc2)CC1

LON-WEI-8f408cad-7
0.338

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O=C(CCl)N1CCN(Cc2ccsc2)CC1

AAR-POS-0daf6b7e-13
0.338

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O=C(CCl)N1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-8
0.338

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O=C(Nc1ccccc1OCC1(c2ccccn2)CCCC1)C1CCN(C(=O)CCl)CC1

MAK-UNK-a7992eb3-9
0.337

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CCC(=O)N1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-7
0.325

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CC(=O)NC(Cc1ccc(OCC2(c3ccccn3)CCCC2)cc1)C(=O)NCC#CBr

MAK-UNK-a7992eb3-30
0.321

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C=CC(=O)N1CCN(Cc2ccsc2)CC1

MAK-UNK-10dfa458-1
0.321

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CC(=O)N1CCN(Cc2ccsc2)CC1

MAK-UNK-6435e6c2-3
0.321

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N#CC(=O)N1CCN(Cc2ccsc2)CC1

MAK-UNK-10dfa458-20
0.317

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O=C(Cl)N1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-6
0.316

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CC(=O)N[C@H](C(=O)NCC#CBr)[C@@H](C)OC1CCN(Cc2ccsc2)CC1

MAK-UNK-a7992eb3-14
0.314

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c1cncc(-c2nc(N3CCN(Cc4ccsc4)CC3)c3ccccc3n2)c1

JAR-KUA-8c13982c-7
0.301

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CC(=O)NC(Cc1ccc(OC2CCN(Cc3ccsc3)CC2)cc1)C(=O)NCC#CBr

MAK-UNK-a7992eb3-11
0.295

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c1ccc(C2(COc3ccccc3CNc3nc4ccccc4[nH]3)CCCC2)nc1

MAK-UNK-1bb0b7ee-5
0.290

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CC(=O)N[C@H](C(=O)NCC#CBr)[C@H](C)OCC1(c2ccccn2)CCCC1

MAK-UNK-1bb0b7ee-3
0.288

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CC(=O)N1CCN(C(C(=O)N2CCN(Cc3ccsc3)CC2)c2cccs2)CC1

MAK-UNK-902cc841-2
0.283

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O=S(=O)(NCCc1ccccc1)C1CN(Cc2ccsc2)CCC1O

MAK-UNK-31051d4e-6
0.282

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Cc1cccc(CN2CCN(C(=O)c3ccc(C#Cc4ccc(C5CCN(Cc6ccsc6)CC5)nc4)cc3)CC2)c1

MAK-UNK-e4a48a85-16
0.279

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Cc1nc2scc(C)n2c1CN1CCN(Cc2ccsc2)CC1

JAR-KUA-41bd5a3d-15
0.277

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CN1CCN(C(=O)COc2ccc(-c3ccc4c(c3)C(=O)C=C(C/C=C/OC3CCN(Cc5ccsc5)CC3)C4=O)cc2)CC1

MAK-UNK-acefcb18-30
0.269

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Cc1cccc(CN2CCN(c3cc(Cl)c(-c4cc5cnc(C6CCN(Cc7ccsc7)CC6)nc5[nH]c4=O)c(Cl)c3)CC2)c1

MAK-UNK-e4a48a85-15
0.265

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Cc1ccc(OCC(=O)N2CCN(C3CCCN(C(=O)CCNC(=O)C4CCN(Cc5ccsc5)CC4)C3)CC2)cc1

MAK-UNK-acefcb18-29
0.264

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O=C(CCl)N1CCN(Cc2ncc(Cc3ccsc3)s2)CC1

MAK-UNK-e4a48a85-20
0.263

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CNC(=O)OC1CCN(Cc2ccccc2)CC1

GIA-UNK-595fac82-5
0.261

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O=C(CCl)N1CCN(Cc2cnc(Cc3ccsc3)s2)CC1

MAK-UNK-e4a48a85-21
0.260

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CN(C)Cc1csc(-c2nccn2Cc2ccsc2)c1

MAT-POS-ea426761-56
0.255

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c1cn(Cc2ccsc2)c(-c2c[nH]cn2)n1

MAT-POS-ea426761-50
0.250

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Nc1nc(CN2CCN(C(=O)CCl)CC2)ncc1Cc1ccsc1

MAK-UNK-e4a48a85-22
0.250

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O=S(=O)(NCCc1ccccc1)C1CC(O)CCN1Cc1ccsc1

MAK-UNK-31051d4e-5
0.245

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Cc1ccc(CN2CCC(C(=O)Nc3nnc(-c4ccccn4)o3)CC2)cc1

DRA-CSI-0a78d9ba-13
0.243

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O=C(Cc1nc2ncccn2n1)N(Cc1ccsc1)c1ccccc1

UNK-UNK-2ede4078-44
0.241

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O=C(CCl)N1CC2CC1CN2Cc1ccsc1

MAK-UNK-3f402c2b-22
0.239

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O=C(CO)N1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-34
0.239

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O=C(S)C1CCN(Cc2ccccc2)CC1

GIA-UNK-5ec6c2b8-3
0.238

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O=C(Nc1ccccn1)[C@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-0fb4364c-1
0.236

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O=C(CCl)N1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-32
0.236

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O=C(Nc1cccc(CN2CCN(C(=O)CCl)CC2)c1)c1cnc(Cc2ccsc2)s1

MAK-UNK-e4a48a85-8
0.235

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O=C(Nc1ccccc1OC1CCN(Cc2ccccc2)CC1)C1CCN(C(=O)CCl)CC1

MED-COV-4280ac29-17
0.234

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c1ccc(N(Cc2ccsc2)Cc2cccc(CN3CCOCC3)c2)cc1

JAR-KUA-672ec752-7
0.233

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O=S(=O)(c1ccsc1)N1CCN(C2(C#Cc3ccccn3)CCCC2)CC1

WAR-XCH-e55cba98-8
0.231

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N#Cc1ncc(Cc2ccsc2)cn1

MAK-UNK-ed378e62-29
0.229

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O=C(NCc1ccccn1)[C@H]1CCC[C@H]1c1ccsc1

ANT-DIA-045cfdc4-4
0.228

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O=C(CCl)N1CCN(Cc2ccccn2)CC1

DRR-IMP-38dce17f-5
0.227

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C=CC(=O)N1CC(Cc2ccsc2)C1

AHN-SAT-02ef6d10-9
0.227

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Cc1cccc(CN2CCC(C#N)CC2)c1

JOO-PER-74f994a9-1
0.227

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O=S(=O)(c1ccsc1)N1CCN(C2(C#Cc3ccccn3)CCCCC2)CC1

WAR-XCH-e55cba98-4
0.226

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CCC(=O)N1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-35
0.225

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O=C(CSc1ccccn1)N(c1ccsc1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-6
0.224

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CC(=O)N1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-16
0.224

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CC1CCC(OCc2ccsc2)C(CN2CCN(C(=O)CCl)CC2)C1

MAK-UNK-e4a48a85-24
0.222

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O=C(CO)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-31
0.222

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Cn1ncc2c(=O)[nH]c(CN3CCCC(OCc4ccccn4)C3)nc21

MAR-TRE-c8530538-99
0.222

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O=C(NCc1ccccn1)C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1c1ccsc1

MAR-SOS-c7881798-8
0.221

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O=C(NCc1ccccn1)C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1c1ccsc1

MAR-SOS-82e3a7c7-7
0.221

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c1ccc(CN2CCOC(COc3ccccn3)C2)cc1

MAK-UNK-a7992eb3-23
0.220

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O=C(CCl)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-10
0.220

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O=C(Nc1ccccc1OC1CCN(Cc2ccccc2)CC1)C1CC2CC1CN2C(=O)CCl

MAK-UNK-ec98eaf6-5
0.218

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CNCc1cc(-c2ccccc2F)n(Cc2ccsc2)c1

MAK-UNK-0955449e-8
0.218

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NCc1cn(CC(=O)N(Cc2ccsc2)c2ccc(N3CCOCC3)cc2)nn1

ALP-POS-c0c213c9-12
0.217

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O=C(CN1CCC(c2c[nH]c3ncccc23)CC1)NCc1ccccn1

MAR-TRE-3159af1a-20
0.216

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O=C(Cc1n[nH]c2ccccc12)N(Cc1ccsc1)c1ccc(N2CCOCC2)cc1

ALP-POS-8ed8d9ec-12
0.215

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Cc1ccc(OC/C=C\Cc2ccsc2)cc1

MAK-UNK-acefcb18-3
0.213

View
O=C(NCc1ccccn1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-8aee1169-1
0.212

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N#COC1CCCC(Oc2cccc(CN3CCN(C(=O)CCl)CC3)c2)C1

MAK-UNK-10dfa458-45
0.212

View
O=C(NCc1ccccn1)[C@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-52f1549c-1
0.212

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CCC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-18
0.211

View
O=C(CCl)Nc1nc(=O)n(Cc2ccsc2)cc1-c1cccnc1

NIM-UNI-7ba87d62-4
0.211

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c1ccc(CCNCc2ccsc2)cc1

MAK-UNK-194150d3-10
0.209

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O=C(NC1CCN(Cc2ccc(Cl)cc2)CC1)Nn1cnc2ccccc21

KRI-MAR-d2e3ef86-2
0.209

View
NCc1cn(CC(=O)N(Cc2ccsc2)c2ccc(-c3ccccc3)cc2)nn1

ALP-POS-c0c213c9-5
0.209

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O=C(Cc1ccsc1)Nc1cccnc1

DAR-DIA-842b4336-10
0.209

View
CN1CCN(c2ccc(CN3CCC(O)CC3)cc2)CC1

MAK-UNK-acefcb18-27
0.209

View
CC1C(Oc2ccccn2)CCCN1Cc1ccccc1

MAK-UNK-1bb0b7ee-8
0.208

View
NC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-23
0.207

View
O=C(CCl)N1CCN(Cc2cnc(-c3ccccc3)nc2)CC1

MAK-UNK-af83ef51-1
0.206

View
C=CC(=O)Nc1cccc(CN2CCN(c3ccccn3)CC2)c1

SAD-SAT-f0a2747f-4
0.206

View
CN1CCC(OCC(=O)Nc2cccnc2CNC(=O)NC2CC2)CC1

SIM-DEM-2843056b-5
0.205

View
CCC1(c2ccc(N(Cc3ccsc3)C(=O)Cn3nnc4ccccc43)cc2)CC1

RUT-UNI-630c5802-27
0.205

View
Nc1ccc(C2(c3ccc(N(Cc4ccsc4)C(=O)Cn4nnc5ccccc54)cc3)CCCCC2)cc1

RUT-UNI-630c5802-25
0.205

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O=S(=O)(NCCc1ccccc1)c1cc(CN2CCC(O)CC2)cs1

MAK-UNK-31051d4e-2
0.204

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c1ccc(CN2CCCCCC2)cc1

JOH-IMS-7e73aedd-4
0.203

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Cc1nc(CN2CCN(C(=O)CCl)CC2)c(CCCc2ccsc2)c(=O)[nH]1

MAK-UNK-e4a48a85-25
0.202

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Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(Nc2cccnc2C#N)c1

MAK-UNK-849bee6c-1
0.202

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O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(N2CCCCC2)cc1

ALP-POS-6d04362c-3
0.202

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

AHN-SAT-02ef6d10-2
0.200

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Discussion:

Contributor: Maksym Voznyy - Wed, 08 Apr 2020 03:12:15 +0000