Molecule Details

SCO-VAN-260d9628-5 View Submission
CC(=O)NCc1c[nH]c2ccc(C#N)cc12
Molecular Properties
SMILES:
CC(=O)NCc1c[nH]c2ccc(C#N)cc12
MW: 213.24
Fraction sp3: 0.17
HBA: 2
HBD: 2
Rotatable Bonds: 2
TPSA: 68.68
cLogP: 1.67568
Covalent Warhead: ✔️
Covalent Fragment: ✗

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

AAR-POS-d2a4d1df-9

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CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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CC(=O)NCCc1c[nH]c2ccc(C#N)cc12

DUN-NEW-f8ce3686-12
0.656

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CC(=O)NCCc1c[nH]c2ccc(C#N)cc12

MAT-GIT-deadff56-1
0.656

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CC(=O)NCCc1c[nH]c2ccc(C#N)cc12

JOH-MEM-4bb7e4cc-1
0.656

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C=CC(=O)N1CC(NCc2c[nH]c3ccc(C#N)cc23)C1

JAN-GHE-c863d918-1
0.527

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C=CC(=O)N1CCN(Cc2c[nH]c3ccc(C#N)cc23)CC1

MAT-POS-2db6411e-1
0.447

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COc1ccc2[nH]cc(CCNC(C)=O)c2c1

MAR-UCB-195bc32d-21
0.389

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COc1ccc2[nH]cc(CCNC(C)=O)c2c1

JOH-MSK-35a8745a-1
0.389

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COc1ccc2[nH]cc(CCNC(C)=O)c2c1

ALE-ACE-2610ee4d-1
0.389

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CC(=O)NCCc1c[nH]c2ccc(O)cc12

JOH-MSK-a63bdd1d-4
0.386

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CC(=O)NCCc1c[nH]c2ccc(O)cc12

MAR-UCB-195bc32d-16
0.386

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CC(=O)NCCc1c[nH]c2ccc(F)cc12

AAR-POS-d2a4d1df-2
0.380

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CC(=O)NCCc1c[nH]c2ccc(Cl)cc12

SAN-PRS-3c4a6997-1
0.380

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CNCc1c[nH]c2ccc(F)cc12

DAR-DIA-eace69ff-36
0.369

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CNCc1c[nH]c2ccc(Cl)cc12

DAR-DIA-eace69ff-37
0.369

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CC(=O)NCCc1c[nH]c2c(C(C)NC(C)=O)cc(C#N)cc12

ROB-UNI-b2e39629-7
0.354

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CCn1cc(CCNC(C)=O)c2cc(C#N)ccc21

PET-SGC-708ec5d8-1
0.351

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CC(=O)NCCc1c[nH]c2ccc(OS(=O)(=O)O)cc12

JOH-MSK-a63bdd1d-5
0.346

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CC(=O)NCCc1c[nH]c2ccccc12

SAN-PRS-3c4a6997-2
0.343

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CC(=O)NCc1c[nH]c2c(Cc3nnc(C)s3)cc(F)cc12

SCO-VAN-260d9628-7
0.341

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CC(=O)NCCc1c[nH]c2ccc(C#N)c(Cl)c12

MAT-GIT-deadff56-2
0.338

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CC(=O)NCc1cc(C#N)ccc1CNC(=O)N1CCOCC1

WIL-LEE-1f71e281-1
0.333

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O=C(O)NC(=O)Cc1c[nH]c2ccc(F)cc12

ABI-SAT-30e287c1-2
0.333

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CN(C)C/C=C/C(=O)NCc1c[nH]c2ccccc12

ANT-OPE-ab37bd51-2
0.329

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CC(=O)OCCc1c[nH]c2ccc(F)cc12

SAN-PRS-3c4a6997-4
0.324

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N#Cc1cccc(CNC(=O)Cc2c[nH]c3ncccc23)c1

TRY-UNI-1fd04853-6
0.321

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CC(=O)NCc1c[nH]c2c(Cc3nnc(C)o3)cc(F)cc12

SCO-VAN-260d9628-8
0.321

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CCNc1ncc(C#N)cc1NCc1c[nH]c2ccccc12

GAB-REV-df64cf17-18
0.318

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CC(=O)NCCc1c[nH]c2ccc(NC(=O)c3cncnc3)cc12

MAR-TRE-c317dd82-56
0.314

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COC1CCN(Cc2cc(F)cc3c(CNC(C)=O)c[nH]c23)CC1

SCO-VAN-260d9628-6
0.310

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CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC#CBr

NIC-BIO-3276ca7f-2
0.310

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CC(=O)NCCc1c[nH]c2c(CN3CCN(C(C)=O)CC3)cc(C#N)cc12

PAT-UNK-b2d83456-5
0.307

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CC(=O)NCCc1c[nH]c2c(CN3CCN(C(C)=O)CC3)cc(C#N)cc12

JOH-MSK-d60b0211-1
0.307

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N#Cc1ccc(CNC(=O)Cc2c[nH]c3ncccc23)cc1

TRY-UNI-1fd04853-8
0.305

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CCn1cc(CCNC(C)=O)c2cc(C#N)cc(C(C)NC(C)=O)c21

ROB-UNI-b2e39629-8
0.302

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NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O

MAR-UCB-195bc32d-4
0.301

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O=C(O)CNC(=O)Cc1c[nH]c2ccccc12

MAR-UCB-195bc32d-22
0.301

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CC(=O)NCCc1cn(CC(=O)N2CCOCC2)c2ccc(C#N)cc12

ROB-UNI-b2e39629-12
0.301

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CCC[C@](C)(CC(=O)O)Cc1c[nH]c2ccc(C)cc12

AMI-SHA-0ab64bbd-1
0.300

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CCC[C@](C)(CC(=O)O)Cc1c[nH]c2ccc(C)cc12

AMI-SHA-be6e1b75-1
0.300

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N#Cc1ccnc(CNC(=O)Cc2c[nH]c3ncccc23)c1

TRY-UNI-1fd04853-10
0.299

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COc1ccc2[nH]cc(CCNS(C)(=O)=O)c2c1

MAR-UNI-9ca61fdc-1
0.299

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CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1

NIC-BIO-3276ca7f-7
0.298

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CC(C)[C@H](O)C(=O)NCCc1c[nH]c2ccc(F)cc12

NAU-LAT-81109c57-1
0.296

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

MAK-UNK-be5ffcbc-8
0.295

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O=CCc1c[nH]c2ccc(O)cc12

JOH-MEM-5e386bbd-7
0.294

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CC(=O)Nc1cc(C#N)ccc1C

IND-SYN-2c708b29-4
0.292

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O=C(CN1CCNCC1)NCCc1c[nH]c2ccc(F)cc12

MAK-UNK-be5ffcbc-1
0.291

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N#Cc1ccc(CNC(=O)Cc2c[nH]c3ncccc23)nc1

TRY-UNI-1fd04853-12
0.291

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N#Cc1cccc(NC(=O)Cc2c[nH]c3ncccc23)c1

DAR-DIA-23aa0b97-1
0.291

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

JOH-MSK-a63bdd1d-6
0.290

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CC(=O)NCCc1c[nH]c2c(C3CN(C(C)=O)Cc4ccccc43)cc(C#N)cc12

JOH-MSK-2d8052dc-1
0.290

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CC(=O)NCCc1c[nH]c2ccc(CC(=O)N3CCN(S(=O)(=O)c4cc(C)ccc4C)CC3)cc12

JAR-IMP-ed466bb3-19
0.288

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COc1ccc2[nH]cc(CCNC(=O)c3cncnc3)c2c1

MAR-TRE-be9ff7d2-73
0.287

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COc1ccc2[nH]cc(CN(C)C)c2c1

DAR-DIA-eace69ff-35
0.286

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CC(=O)NCCc1c[nH]c2c(NCc3ccccc3C#N)cc(F)cc12

GAB-REV-4a4e2ff3-13
0.284

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NCCC(=O)NCCc1c[nH]c2ccc(F)cc12

NAU-LAT-81109c57-8
0.284

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CC(=O)NCCc1c[nH]c2c(C(=O)O)cc(F)cc12

MAK-UNK-be5ffcbc-9
0.282

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COc1ccc2[nH]cc(CCN)c2c1

JOH-MSK-a63bdd1d-7
0.282

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CC(=O)NCCNCc1cc(C#N)cnc1NC1CC1

JAN-GHE-fd8d85a5-11
0.280

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O=C(CNCc1c[nH]c2ccc(F)cc12)NCc1ccc(CN2CCN(C(=O)CCl)CC2)cc1

MAK-UNK-176ca439-5
0.280

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O=C(CNCc1c[nH]c2ccc(F)cc12)NCc1ccc(CN2CCN(C(=O)CCl)CC2)cc1

MAK-UNK-72b7ba6b-1
0.280

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COc1ccc2[nH]cc(CCN(C(C)=O)c3cncnc3)c2c1

MAR-TRE-85681e92-12
0.279

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CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1

TOM-OIS-cbf37265-2
0.278

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CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1

LON-WEI-b8d98729-34
0.278

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CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1

ANT-OPE-47f3bb65-1
0.278

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COc1cc2c(CCNC(C)=O)c[nH]c2cc1O

JOH-MSK-a63bdd1d-1
0.278

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CN(C)CCc1c[nH]c2ccc(O)cc12

JOH-MSK-a63bdd1d-9
0.278

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CN(C)CCc1c[nH]c2ccc(O)cc12

MAR-UCB-195bc32d-19
0.278

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C=CC(=O)N1CCN(Cc2ccc(CNC(=O)CNCc3c[nH]c4ccc(F)cc34)cc2)CC1

MAK-UNK-10dfa458-15
0.275

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CC(=O)N(CCc1c[nH]c2ccc(O)cc12)c1cncnc1

MAR-TRE-85681e92-10
0.274

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O=C(NCCc1c[nH]c2ccc(F)cc12)[C@@H]1CCCN1

NAU-LAT-81109c57-2
0.273

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CC(=O)NCCc1ccnc2c(CCNS(C)(=O)=O)cc(C#N)cc12

ROB-UNI-b2e39629-10
0.273

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CC(=O)NCc1c[nH]c2c(CCS(C)(=O)=O)cc(C(=O)Nc3ccncc3C)cc12

JPB-FNM-6f110b99-1
0.273

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COc1ccc2[nH]cc(CC(Nc3cncnc3)C(=O)O)c2c1

MAR-TRE-85681e92-20
0.273

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CN(C)CCc1c[nH]c2ccc(S(=O)(=O)N(C)C)cc12

ANT-OPE-47f3bb65-5
0.273

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CC(=O)NCCc1c[nH]c2c(-c3ncoc3C)cc(C#N)c(Cl)c12

MAT-GIT-deadff56-3
0.272

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Cc1ccc2[nH]cc(CCC(=O)NCC(=O)Nc3cccnc3)c2c1

MAR-TRE-04c86cea-51
0.272

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O=C(NCCc1c[nH]c2ccc(Br)cc12)c1cncnc1

MAR-TRE-92684b97-67
0.271

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COc1ccc2[nH]cc(CCN(C)C)c2c1

MAR-UCB-195bc32d-23
0.270

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CCn1cc(CCNC(C)=O)c2cc(C#N)cc(CCNS(C)(=O)=O)c21

ROB-UNI-b2e39629-5
0.270

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N#Cc1cncc(NC(=O)Cc2c[nH]c3ncccc23)c1

DAR-DIA-23aa0b97-2
0.270

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N#Cc1ccc(CNC(=O)CCl)cc1

MAK-UNK-f983951f-23
0.269

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O=C(O)CC(NC(=O)Cc1c[nH]c2ccccc12)C(=O)O

MAR-UCB-195bc32d-9
0.266

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N#Cc1ccc(C(N)=O)c(CNC(=O)C2CCOCC2)c1

PHI-UNK-c3ab17cb-1
0.265

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CC(=O)NCCc1c[nH]c2c(CNC(=O)CCl)cccc12

DUN-NEW-f8ce3686-21
0.265

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CC(=O)NCCc1c[nH]c2c(N3CCNCC3)cc(F)cc12

MAK-UNK-be5ffcbc-6
0.264

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Cc1ccc2[nH]cc(CC(Nc3cncnc3)C(=O)O)c2c1

MAR-TRE-85681e92-38
0.264

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CN1CCC[C@H]1C(=O)NCCc1c[nH]c2ccc(F)cc12

NAU-LAT-81109c57-4
0.264

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O=C(Cc1c[nH]c2ccccc12)Nc1ccccc1

CUN-WAB-25b584ee-2
0.263

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CC(=O)NCCc1c[nH]c2c(CNC(=O)Cc3c[nH]c4ncccc34)cc(F)cc12

NAU-LAT-81109c57-7
0.263

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CCNc1ccc(C#N)cc1C(=O)N1CCN(C(C)=O)CC1

JAN-GHE-fd8d85a5-7
0.263

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COc1ccc2[nH]c(I)c(CCNC(C)=O)c2c1

MAR-UCB-195bc32d-20
0.263

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CCNc1ccc(C#N)cc1NC(=O)Nc1ccccc1

PET-SGC-0f1d26ed-2
0.263

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CC(=O)NCCc1c[nH]c2c(CN3CCNCC3)cc(F)cc12

MAK-UNK-be5ffcbc-2
0.261

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COC(=O)C(Cc1c[nH]c2ccc(OC)cc12)NC(=O)c1cncnc1

MAR-TRE-c317dd82-38
0.261

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CC(NC1COCC1O)C(=O)NCCc1c[nH]c2ccc(F)cc12

MAK-UNK-be5ffcbc-3
0.261

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CC(=O)NCCc1c[nH]c2c(CNc3cc4ccccc4[nH]3)cc(F)cc12

GAB-REV-4a4e2ff3-15
0.260

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CN(C)CCc1c[nH]c2ccc(S(N)(=O)=O)cc12

ANT-OPE-47f3bb65-4
0.260

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COc1c(O)cc2[nH]cc(CCNC(C)=O)c2c1O

JOH-MEM-5e386bbd-8
0.259

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CC(=O)Nc1ccc(C#N)cc1CN1CCN(C(=O)CCl)CC1

TAM-UNI-d1c3dd9f-18
0.259

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Discussion:

Contributor: Scott Henderson, Vanderbilt University - Thu, 26 Mar 2020 14:59:46 +0000