Molecule Details

MAK-UNK-acefcb18-4 View Submission
Cc1ccc(OC2OCC(c3ccsc3)C(O)C2O)cc1
Molecular Properties
SMILES:
Cc1ccc(OC2OCC(c3ccsc3)C(O)C2O)cc1
MW: 306.383
Fraction sp3: 0.38
HBA: 5
HBD: 2
Rotatable Bonds: 3
TPSA: 58.92
cLogP: 2.29722
Covalent Warhead: ✗
Covalent Fragment: ✗

acetal

OC1CCN(Cc2ccsc2)CC1

AAR-POS-d2a4d1df-7

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Cc1ccc(OC2C(O)OC(c3ccsc3)C(O)C2O)cc1

MAK-UNK-acefcb18-5
0.486

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COC1C(C)OC(c2ccsc2)C1O

MAK-UNK-acefcb18-9
0.329

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Cc1ccc(C2OCC(Nc3ccsc3)C(O)C2O)cc1

MAK-UNK-acefcb18-6
0.317

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CC1COC(c2ccsc2)C(O)C1O

MAK-UNK-acefcb18-11
0.310

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

AAR-POS-d2a4d1df-14
0.296

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Cc1ccc(OCCC(O)c2ccsc2)cc1

MAK-UNK-acefcb18-2
0.286

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CN1CCN(C(=O)COCSCC2OC(c3ccsc3)C(O)C2O)CC1

MAK-UNK-acefcb18-14
0.281

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Cc1ccc(OCC(N)C(=O)c2ccsc2)cc1

MAK-UNK-acefcb18-1
0.278

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Cc1ccc(C2OC(O)C(Nc3ccsc3)C(O)C2O)cc1

MAK-UNK-acefcb18-7
0.277

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

ANT-DIA-045cfdc4-1
0.276

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NC(=O)[C@H]1C[C@H](O)C[C@H]1c1ccsc1

MED-UNK-28939ac5-1
0.270

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Cc1ccc(OC/C=C\Cc2ccsc2)cc1

MAK-UNK-acefcb18-3
0.260

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O=C(Nc1cncnc1)[C@H]1CCC[C@H]1c1ccsc1

ANT-DIA-045cfdc4-3
0.253

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Cc1ccc(OC2CCC(N3CCC(O)CC3)CC2)cc1

MAK-UNK-acefcb18-19
0.250

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C=CC(=O)NC1CC[C@@H](c2ccsc2)[C@H]1C(N)=O

LON-WEI-af038623-5
0.250

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NC(=O)C1CC2(CCCN(C(=O)CCl)C2)CC1c1ccsc1

NIR-THE-99f25457-2
0.247

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CCCC1CCC(Oc2ccc(C)cc2)CC1

MAK-UNK-5e88aa6a-2
0.243

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

ANT-DIA-045cfdc4-2
0.241

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COCCCO[C@H]1C[C@H](C(N)=O)[C@H](c2ccsc2)C1

MED-UNK-28939ac5-7
0.236

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Cc1ccc(OCC(=O)N2CCN(CN3C[C@@H](CO)OC[C@@H]3C)CC2)cc1

JOH-IMS-cc7b4c67-4
0.235

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CC1CCC(c2ccsc2)CC1

MAK-UNK-acefcb18-10
0.232

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Cc1ccc(OCCC(C)N2CCC(O)CC2)cc1

MAK-UNK-acefcb18-17
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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Cc1ccc(OCC(=O)N2CCN(C)CC2)cc1

AAR-POS-d2a4d1df-6
0.228

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Cc1ccc(-c2ccsc2)nc1

MAK-UNK-5e88aa6a-15
0.225

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O[C@@H]1C[C@H](c2ccsc2)C[C@@H](Nc2cccnc2)O1

MIH-UNI-6b9ca91a-8
0.225

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NC(=O)[C@H]1CN(Cc2ccncc2)C[C@H]1c1ccsc1

ANN-UNI-26382800-7
0.222

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Cc1ccc(OCC(=O)N2CCN([C@H](C)CNCCCO)CC2)cc1

JOH-IMS-cc7b4c67-2
0.221

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Cc1ccc(OCC(=O)N2CCN([C@H](C)CSC3CCCC3)CC2)cc1

JOH-IMS-cc7b4c67-6
0.216

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Cc1ccncc1NC1CC[C@H](C(N)=O)[C@@H]1c1ccsc1

ASH-UNK-40b46b30-16
0.211

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CS(=O)(=O)NCC1CC[C@H](C(N)=O)[C@@H]1c1ccsc1

ASH-UNK-40b46b30-2
0.209

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CCC(=O)NC(CCOc1ccc(C)cc1)N1CCC(O)CC1

MAK-UNK-acefcb18-16
0.207

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

MAK-UNK-acefcb18-29
0.206

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NC(=O)C1CC(c2ccnc(Cl)c2NC(=O)CCl)CC1c1ccsc1

NIR-THE-99f25457-4
0.206

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NS(=O)(=O)c1ccc(N2CCC(c3ccsc3)CC2)cc1

WAR-XCH-b72a1bbc-16
0.205

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CC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-2
0.203

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CNc1oc(COc2ccc(C)cc2)nc1C#N

MAR-TRE-1c920f6f-78
0.200

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Cc1ccc(OCC(=O)Nc2ncc(Cc3ccc(Br)cc3)s2)cc1

MAT-POS-b5746674-72
0.200

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

MAK-UNK-acefcb18-31
0.200

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O=C(NCc1cccnc1)[C@H]1CCC[C@H]1c1ccsc1

ANT-DIA-045cfdc4-5
0.198

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N[C@@H]1C[C@H](c2ccsc2)C[C@@H](Cc2cccnc2)O1

MIH-UNI-6b9ca91a-7
0.198

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NC(=O)C1CCC(c2nncs2)C1c1ccsc1

SCO-VAN-260d9628-3
0.198

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Cc1cnc(-c2ccsc2)nc1

MAK-UNK-5e88aa6a-13
0.197

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N[C@@H]1C[C@H](c2ccsc2)C[C@@H](Nc2cccnc2)O1

MIH-UNI-6b9ca91a-4
0.196

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Cc1ccc(Cc2cnc(NC(=O)COc3ccc(C)cc3)s2)cc1

MAT-POS-b5746674-74
0.196

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CCC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-18
0.195

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Cc1ccc(-c2ccsc2)cn1

MAK-UNK-5e88aa6a-14
0.194

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Cc1ccc(OCC(=O)N2CCN([C@@]3(CCC(C)C)CCCOC3)CC2)cc1

JOH-IMS-cc7b4c67-8
0.194

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Cc1cc(CC2CN(Cc3ccc(C#CC(C)(C)O)s3)CC2O)on1

KUS-THE-322b9b63-9
0.194

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N#CC(c1ccsc1)C1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-22
0.193

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O=C(C=S)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-27
0.193

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Cc1ccc(OCCC(NC(=O)c2ccc(C=O)cc2)N2CCC(O)CC2)cc1

MAK-UNK-acefcb18-18
0.192

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Cc1ccncc1NC(=O)[C@@H](c1ccsc1)N1CCC(O)CC1

MIH-UNI-6b9ca91a-2
0.192

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Cc1ccc(-n2cnn(CC(O)Cc3ccsc3)c2=O)cc1

MAK-UNK-acefcb18-15
0.191

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CC(=O)N1CCC(Oc2ccsc2)NC1

MAK-UNK-212f693e-3
0.190

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O=C(CCl)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-10
0.190

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Cc1ccncc1NC(=O)C[C@@H]1CC[C@H](C(N)=O)[C@@H]1c1ccsc1

PET-SGC-a3e47117-1
0.190

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NC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-23
0.190

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CC(=O)C1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-17
0.190

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Cc1ccc(OCC(=O)N2CCN(CCN3CCN(CCC4CN=C5N=CC=CC54)CC3)CC2)cc1

WIL-WAB-1289c0dd-1
0.189

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Cc1ccc(OCC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)cc1

WAR-XCH-b6889685-15
0.189

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CC(=O)N1CCc2c1[nH]c1ccc(OC3OC(C(=O)O)C(O)C(O)C3O)cc21

JOH-MEM-5e386bbd-5
0.189

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N=C(N)CC[C@H]1CC[C@H](C(N)=O)[C@@H]1c1ccsc1

LIZ-THE-60ec5b32-1
0.188

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CC(=O)N1CCC(Oc2ccsc2)CN1

MAK-UNK-212f693e-4
0.188

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OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@H]1O

MAR-TRE-fffca54f-47
0.188

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CCn1c(C(=O)COc2ccc(C)cc2)cnc1CN1CCC(O)CC1

MAK-UNK-acefcb18-23
0.188

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O=C(Cl)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-21
0.188

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Cc1ccc(OCC(=O)N2CCN(c3ccc(CN4CCC(O)CC4)cc3)CC2)cc1

MAK-UNK-acefcb18-20
0.186

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CCCNC(=O)CCOc1ccc(C)cc1

MAK-UNK-5e88aa6a-1
0.185

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Cc1ccc(OCC(=O)c2cc(CN3CCC(O)CC3)oc2C(F)(F)F)cc1

MAK-UNK-acefcb18-24
0.184

View
Cc1ccc(OCC(=O)Nc2ccc(C#N)cn2)cc1

PET-SGC-cb62ec31-1
0.184

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Cc1ccc(CC(=O)NCCCc2ccsc2)cc1

MAK-UNK-acefcb18-8
0.184

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CC(=O)N1CCN(C(C(=O)Nc2cnccc2C)c2ccsc2)CC1

MAK-UNK-902cc841-17
0.184

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COc1ccc([C@@H](C)NC(=O)Cn2c(=O)n(-c3ccc(C)cc3)c3ncccc32)cc1

MAR-TRE-04c86cea-57
0.183

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CN(c1ccsc1)c1cnc(C#N)[nH]1

MAK-UNK-7732b35b-33
0.183

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C=CC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-24
0.183

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C=CC(=O)NC1CC[C@H](C(N)=O)[C@@H]1c1ccsc1

LON-WEI-af038623-4
0.182

View
Cc1ccc(OCC(=O)N2CCN(CCCCC(=O)Nc3cnccc3C)CC2)cc1

PET-SGC-fedd1f79-1
0.182

View
Cc1ccc(OCC(=O)c2c[nH]c(CN3CCC(O)CC3)n2)cc1

MAK-UNK-acefcb18-22
0.182

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CCC(=O)N1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-35
0.181

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

CLI-TLC-6e8ddb09-1
0.180

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Cc1ccc(OCC(=O)N2CCN(c3cnc(CN4CCC(O)CC4)cn3)CC2)cc1

MAK-UNK-acefcb18-21
0.179

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CC(=O)NCCc1c[nH]c2ccc(OC3OC(C(=O)O)C(O)C(O)C3O)cc12

JOH-MSK-a63bdd1d-6
0.179

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CCC(=O)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-19
0.179

View
O=NC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-29
0.179

View
O=C(CO)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-31
0.179

View
N=CC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-25
0.179

View
O=CC(=S)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-30
0.179

View
Cc1ccc(OCC(=O)N2CC3C(CC(=O)Nc4cccnc4)C(C2)N3C)cc1

SAD-SAT-cefd50cc-7
0.178

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CC(=O)N1CCN(Oc2ccsc2)CC1

MAK-UNK-212f693e-1
0.177

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CC(=O)N1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-16
0.177

View
O=C(N=S)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-28
0.176

View
C#CC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-22
0.176

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CC1CCN(c2ccsc2)CC1

MAK-UNK-acefcb18-12
0.176

View
CC(=O)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-14
0.175

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N#Cc1ncc(Oc2ccsc2)[nH]1

MAK-UNK-7732b35b-21
0.175

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Nc1cnc(OC(=O)N2CCN(C(=O)c3ccsc3)CC2)nc1

LIZ-THE-f118233e-1
0.174

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NS(=O)(=O)c1ccc(N2CCC(COc3ccsc3)CC2)cc1

WAR-XCH-b6889685-19
0.174

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Cc1ccc(C(c2cccc(C)c2)N2CCN(C(=O)CCl)CC2)cc1

MED-COV-4280ac29-23
0.174

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NS(=O)(=O)c1ccc(N2CCC(CN3CCC(c4ccsc4)CC3)CC2)cc1

WAR-XCH-b6889685-12
0.173

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Discussion:

Contributor: Maksym Voznyy - Sun, 29 Mar 2020 00:41:57 +0000