Molecule Details

CCNc1ncc(C#N)cc1NCc1c[nH]c2ccccc12

Molecular Properties
SMILES:
CCNc1ncc(C#N)cc1NCc1c[nH]c2ccccc12
MW: 291.358
Fraction sp3: 0.18
HBA: 4
HBD: 3
Rotatable Bonds: 5
TPSA: 76.53
cLogP: 3.47848
Covalent Warhead: ✔️
Covalent Fragment:
CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5

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CCNc1ncc(C#N)cc1NCc1ccc2[nH]ncc2c1

GAB-REV-df64cf17-2
0.443

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CCNc1ncc(C#N)cc1NCc1ccc2c(c1)C(=O)NC2

GAB-REV-df64cf17-20
0.440

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CCNc1ncc(C#N)cc1Nc1ccc2[nH]ccc2c1

GAB-REV-df64cf17-13
0.409

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CCNc1ncc(C#N)cc1NC(=O)Nc1ccccc1

PET-SGC-0f1d26ed-1
0.405

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CCNc1ncc(C#N)cc1NCCc1ccc2cn[nH]c2c1

GAB-REV-df64cf17-6
0.387

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CCNc1ncc(C#N)cc1NC(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-1
0.371

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CCNc1ncc(C#N)cc1NCCc1ccc2ncoc2c1

GAB-REV-df64cf17-22
0.366

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CCNc1ncc(C#N)cc1NC1CCN(C(=O)CCl)CC1

NIR-THE-0d6461ce-7
0.363

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CCNc1ncc(C#N)cc1CCC(=N)N

PET-SGC-9a4d8c0f-1
0.354

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

ANT-OPE-ab37bd51-2
0.352

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CCNc1ncc(C#N)cc1NCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-148caf23-4
0.348

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CCNc1ncc(C#N)cc1Nc1ccc2c(c1)C(=O)NC2

MAK-UNK-516d8086-18
0.347

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CCNc1ncc(C#N)cc1NC(=O)Nc1cnccc1C

TRY-UNI-1fd04853-2
0.341

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C=CC(=O)N[C@@H](C(=O)Nc1cc(C#N)cnc1NCC)c1c[nH]c2ncccc12

SID-ELM-433ea7f3-3
0.339

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CCNc1ncc(C#N)cc1CNc1cc(O)no1

JAN-UNI-2e92c4b1-5
0.337

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CCNc1ncc(C#N)cc1Oc1ccccc1

LIZ-THE-7023c732-2
0.333

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CCNc1ncc(C#N)cc1CNc1nc2ccccc2o1

GAB-REV-df64cf17-15
0.333

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

MAR-UCB-195bc32d-22
0.329

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CCNc1ncc(C#N)cc1CNc1ccno1

JAN-UNI-2e92c4b1-4
0.326

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CN(C)CCc1c[nH]c2ccccc12

JOH-MSK-a63bdd1d-10
0.325

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CCNc1ncc(C#N)cc1CCc1cnc2ccccc2n1

GAB-REV-df64cf17-21
0.323

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CC(=O)NCc1c[nH]c2ccc(C#N)cc12

SCO-VAN-260d9628-5
0.318

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CCNc1ncc(C#N)cc1Cc1nnc(C)s1

PET-SGC-f147f0b6-1
0.318

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CC(=O)NCCc1c[nH]c2ccccc12

SAN-PRS-3c4a6997-2
0.317

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CCNc1ncc(C#N)cc1CNS(=O)(=O)c1ccc(F)cc1

GAB-REV-df64cf17-9
0.315

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

MAR-UCB-195bc32d-9
0.310

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CCNc1ncc(C#N)cc1N(C)c1cn(C(C)=O)c2ccccc12

GAB-REV-df64cf17-10
0.310

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C=CC(=O)N[C@@H](C(=O)Nc1cc(C#N)cnc1NCC)c1c(F)[nH]c2ncccc12

SID-ELM-433ea7f3-4
0.310

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O=C(Cc1c[nH]c2ccccc12)Nc1ccccc1

CUN-WAB-25b584ee-2
0.310

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CCNc1ncc(C#N)cc1CCc1cccc(C(N)=O)c1

GAB-REV-df64cf17-1
0.309

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CCC(C)C(C(=O)O)N(C(=O)Cc1c[nH]c2ccccc12)c1cncnc1

MAR-TRE-85681e92-69
0.303

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CC(C)C(C(=O)O)N(C(=O)Cc1c[nH]c2ccccc12)c1cncnc1

MAR-TRE-85681e92-53
0.302

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CN(c1cncnc1)C(Cc1c[nH]c2ccccc12)C(=O)O

MAR-TRE-85681e92-33
0.301

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NC(CO)Cc1c[nH]c2ccccc12

MAR-UCB-195bc32d-18
0.300

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COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1cncnc1

MAR-TRE-4f781e27-69
0.299

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O=C(O)C(Cc1c[nH]c2ccccc12)Nc1ncccn1

MAR-TRE-f5c2d31c-47
0.297

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CCNc1ncc(C#N)cc1CN1CC2CC1CN2C(=O)CCl

MAK-UNK-ec98eaf6-22
0.296

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CCNc1ncc(C#N)cc1OCc1ccc2[nH]ccc2c1

GAB-REV-df64cf17-12
0.296

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CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1cncnc1

MAR-TRE-4f781e27-6
0.296

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CC(C(=O)O)N(C(=O)Cc1c[nH]c2ccccc12)c1cncnc1

MAR-TRE-85681e92-68
0.295

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CCNc1ncc(C#N)cc1C(=O)Nc1cnccc1C

SAD-SAT-cefd50cc-10
0.295

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CCNc1ncc(C#N)cc1CCNS(C)(=O)=O

BEN-DND-362d364a-6
0.294

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CCNc1ncc(C#N)cc1CCNS(C)(=O)=O

PET-SGC-90aed325-1
0.294

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CCNc1ncc(C#N)cc1CN1CCC(O)CC1

JAN-UNI-2e92c4b1-3
0.292

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

PET-SGC-0f1d26ed-2
0.292

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CCNc1ncc(C#N)cc1CN1CCC(O)CC1

PET-SGC-39d74636-2
0.292

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CCNc1ncc(C#N)cc1CC(=O)Nc1cnccc1C

PET-SGC-175e168c-1
0.292

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CCNc1ncc(C#N)cc1CC(=O)Nc1cnccc1C

TRY-UNI-1fd04853-1
0.292

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CCNc1ncc(C#N)cc1N(C)c1ccc(S(N)(=O)=O)cc1

GAB-REV-df64cf17-17
0.290

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C=CC(=O)N[C@@H](C(=O)Nc1cc(C#N)cnc1NCC)c1cncc(N)c1

SID-ELM-433ea7f3-1
0.286

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CCNc1ncc(C#N)cc1OCc1ccc2[nH]ncc2c1

GAB-REV-df64cf17-3
0.286

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COC(=O)C(Cc1c[nH]c2ccccc12)n1ccn(C)c1=[Au+]Cl

MAR-TRE-4f39ef4a-9
0.283

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CCNc1ncc(C#N)cc1N(C)c1nc(-c2ccccc2)cs1

GAB-REV-df64cf17-16
0.283

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CCNc1ncc(C#N)cc1Oc1c(C)n(C)n(-c2ccccc2)c1=O

GAB-REV-df64cf17-14
0.282

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

NIC-BIO-3276ca7f-7
0.281

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CCNc1ncc(C#N)cc1C(c1cccc(Cl)c1)N1CCN(C(=O)CCl)CC1

MED-COV-4280ac29-34
0.280

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CCNc1ncc(C#N)cc1Oc1nc(-c2ccc(F)cc2)cs1

GAB-REV-df64cf17-8
0.280

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

JAN-GHE-fd8d85a5-11
0.280

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Cc1ccncc1NC(=O)CNc1c[nH]c2ccccc12

GAB-REV-70cc3ca5-17
0.278

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CCNc1ncc(C#N)cc1-c1ccc2c(c1)C(=O)NC2

MAK-UNK-516d8086-7
0.278

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CCNc1ncc(C#N)cc1CC1CCN(C(=O)CCl)CC1

NIR-THE-0d6461ce-6
0.278

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

NIC-BIO-3276ca7f-2
0.278

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Cn1ccn(C(Cc2c[nH]c3ccccc23)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-5
0.278

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CCNc1ncc(C#N)cc1CC1CC2CC1CN2C(=O)CCl

MAK-UNK-ec98eaf6-37
0.277

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CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cccnc1

MAR-TRE-74c6519b-79
0.277

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CCNc1ncc(C#N)cc1CN1CCN(C(=O)CCl)CC1

DAR-DIA-fb20be43-4
0.277

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CCNc1ncc(C#N)cc1CN1CCN(C(=O)CCl)CC1

BRU-LEF-ae0885ba-1
0.277

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CCNc1ncc(C#N)cc1[C@@H]1CCC[C@@H]1C(N)=O

PET-SGC-34dcf0dc-1
0.277

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CCNc1ncc(C#N)cc1CN1CCN(C(=O)CCl)CC1

PAU-UNI-52c0427f-1
0.277

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CCNc1ncc(C#N)cc1C(=O)NCc1ccc2cn[nH]c2c1

GAB-REV-df64cf17-7
0.276

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CCNc1ncc(C#N)cc1N(CCC(=N)N)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-8
0.276

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CC(C)n1ncc2cc(NC(=O)CCc3c[nH]c4ccccc34)cnc21

MAR-TRE-b77b7921-67
0.275

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CCNc1ncc(C#N)cc1CN1CCN(C(C)=O)CC1

JAN-GHE-fd8d85a5-1
0.275

View
CCNc1ncc(C#N)cc1CCc1ccc2c(c1)C(=O)NC2

MAK-UNK-516d8086-25
0.275

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C=CC(=O)N[C@@H](C(=O)Nc1cc(C#N)cnc1NCC)c1cc(N)cnc1F

SID-ELM-433ea7f3-2
0.273

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CCNc1ncc(C#N)cc1Cc1ccc2c(c1)C(=S)NC2

MAK-UNK-516d8086-9
0.273

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CCC(C)C(NC(=O)Cc1c[nH]c2ccccc12)C(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-21
0.273

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CNCc1c[nH]c2ccc(Cl)cc12

DAR-DIA-eace69ff-37
0.272

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CC(C)C(NC(=O)Cc1c[nH]c2ccccc12)C(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-26
0.271

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

JAN-GHE-c863d918-1
0.270

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

DAR-DIA-23aa0b97-2
0.270

View
CCNc1ncc(C#N)cc1Cc1cc2c(cn1)CNC2=O

MAK-UNK-516d8086-20
0.270

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CCNc1ncc(C#N)cc1Cc1ccc2c(c1)C(=O)[N+]C2

MAK-UNK-516d8086-13
0.270

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CCNc1ncc(C#N)cc1Cc1ccc2c(n1)C(=O)NC2

MAK-UNK-516d8086-19
0.267

View
CCNc1ncc(C#N)cc1Cc1ccc2c(c1)C(=O)NC2

MAK-UNK-516d8086-3
0.267

View
CCNc1ncc(C#N)cc1Cc1ccc2c(c1)C(=O)NC2

GAB-REV-df64cf17-19
0.267

View
CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5
0.267

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

DUN-NEW-f8ce3686-12
0.264

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

MAT-GIT-deadff56-1
0.264

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

JOH-MEM-4bb7e4cc-1
0.264

View
CC(C)CC(NC(=O)Cc1c[nH]c2ccccc12)C(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-27
0.264

View
CCNc1ncc(C#N)cc1C(c1cccc(Cl)c1)N1CC2CC1CN2C(=O)CCl

MAK-UNK-ec98eaf6-15
0.263

View
CCNc1ncc(C#N)cc1CN1C[C@H]2CN(C(C)=O)C[C@H]2C1

JAN-GHE-fd8d85a5-5
0.263

View
Cc1ccc(S(=O)(=O)NC(=O)NCCc2c[nH]c3ccccc23)cc1

MAR-TRE-fd17a9b8-35
0.263

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CC(CNC(=O)C(C)Cc1c[nH]c2ccccc12)Cc1ccccc1

CUN-WAB-25b584ee-1
0.263

View
CCNc1ncc(C#N)cc1N(C)Cc1ccc2[nH]ncc2c1

GAB-REV-df64cf17-4
0.262

View
CCNc1ncc(C#N)cc1CN1CC2(C1)CN(C(C)=O)C2

JAN-GHE-fd8d85a5-4
0.260

View
CCNc1ncc(C#N)cc1Cc1cnc2c(c1)C(=O)NC2

MAK-UNK-516d8086-21
0.260

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CCNc1ncc(C#N)cc1Cc1ccc2c(c1)C(=O)CC2

MAK-UNK-516d8086-5
0.260

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CCNc1ccc(C#N)c(NC(=O)Cc2c[nH]c3ncccc23)c1

ANT-DIA-3c79be55-3
0.260

View
N#Cc1cnc(NCCc2c[nH]c3ccccc23)c(Cl)c1

0.618

View
N#Cc1ccc(NCCc2c[nH]c3ccccc23)nc1

0.566

View
N#Cc1cnc(NCCCc2c[nH]c3ccccc23)c(Cl)c1

0.559

View
N#Cc1ccnc(NCCc2c[nH]c3ccccc23)c1

0.545

View
CCNc1nccnc1NCCc1c[nH]c2ccccc12

0.528

View
CCNc1ccc(C#N)cc1NC(=O)Cc1c[nH]c2ccccc12

0.525

View
N#Cc1ccc(NCCCc2c[nH]c3ccccc23)nc1

0.509

View
Cc1cc(C#N)cnc1C(=O)NCCc1c[nH]c2ccccc12

0.508

View
CCNc1ccc(C#N)cc1NC(=O)CCc1c[nH]c2ccccc12

0.508

View
N#Cc1cnc(NCCc2c[nH]c3ccccc23)cn1

0.500

View
N#Cc1cnc(NC(CO)Cc2c[nH]c3ccccc23)c(Cl)c1

0.500

View
Cc1ccc2c(CCNc3ncc(C#N)cc3Cl)c[nH]c2c1

0.500

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CC(Cc1c[nH]c2ccccc12)NCCNc1ccc(C#N)cn1

0.500

View
CC(CCc1c[nH]c2ccccc12)NCCNc1ccc(C#N)cn1

0.500

View
CCNc1ccc(C#N)cc1NC(=O)CCCc1c[nH]c2ccccc12

0.492

View
Cc1c(Cl)cnc(NCCc2c[nH]c3ccccc23)c1C#N

0.492

View
N#Cc1cnc(NCCc2c[nH]c3ccc(Cl)cc23)c(Cl)c1

0.492

View
N#Cc1cnc(NCCc2c[nH]c3cc(Cl)ccc23)c(Cl)c1

0.492

View
CC(CCc1c[nH]c2ccccc12)NCc1ccc(C#N)cn1

0.492

View
N#Cc1ccnc(NCCCc2c[nH]c3ccccc23)c1

0.492

View
N#Cc1ccc(NCCc2c[nH]c3ccccc23)c(F)c1

0.491

View
COC(=O)[C@H](Cc1c[nH]c2ccccc12)Nc1ncc(C#N)cc1Cl

0.485

View
COC(=O)[C@@H](Cc1c[nH]c2ccccc12)Nc1ncc(C#N)cc1Cl

0.485

View
N#Cc1cnc(C(=O)NCCc2c[nH]c3ccccc23)c(Cl)c1

0.484

View
COc1ccc2[nH]cc(CCNc3ncc(C#N)cc3Cl)c2c1

0.484

View
CCc1cccc2c(CCNc3ncc(C#N)cc3Cl)c[nH]c12

0.484

View
N#Cc1ncc(Br)cc1NCCc1c[nH]c2ccccc12

0.483

View
N#Cc1cncnc1NCCc1c[nH]c2ccccc12

0.483

View
N#Cc1cc(NCCc2c[nH]c3ccccc23)ncn1

0.483

View
N#Cc1nccc(NCCc2c[nH]c3ccccc23)n1

0.483

View
N#Cc1cc(F)c(NCCc2c[nH]c3ccccc23)c(F)c1

0.482

View
N#Cc1ccc(NCCc2c[nH]c3ccccc23)cc1

0.481

View
Cc1cc(C#N)cnc1C(=O)NNC(=O)Cc1c[nH]c2ccccc12

0.477

View
N#Cc1cc([N+](=O)[O-])cnc1NCCc1c[nH]c2ccccc12

0.476

View
N#Cc1cnc(NCCc2c[nH]c3cc(F)ccc23)c(Cl)c1

0.476

View
N#Cc1ccc(NCCNC(=O)NCCc2c[nH]c3ccccc23)nc1

0.476

View
N#Cc1ccc(NCCNC(=O)C(=O)NCCc2c[nH]c3ccccc23)nc1

0.476

View
N#Cc1ccc2nc(NCCc3c[nH]c4ccccc34)ccc2c1

0.475

View
Cc1ccnc(NCCc2c[nH]c3ccccc23)c1C#N

0.475

View
N#Cc1cccnc1NCCc1c[nH]c2ccccc12

0.474

View
N#Cc1ccc(NCCc2c[nH]c3ccccc23)cn1

0.474

View
N#Cc1nccnc1NCCc1c[nH]c2ccccc12

0.474

View
Cc1cc(C#N)cnc1C(=O)OC(C)C(=O)NCCc1c[nH]c2ccccc12

0.471

View
Cc1cc(C#N)cnc1C(=O)NCCCc1c[nH]c2ccccc12

0.470

View
N#Cc1ccc(NCC(=O)NCCc2c[nH]c3ccccc23)nc1

0.469

View
Cc1cccc2[nH]cc(CCNc3ncc(C#N)cc3Cl)c12

0.469

View
Cc1cccc2c(CCNc3ncc(C#N)cc3Cl)c[nH]c12

0.469

View
N#Cc1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)nc1

0.469

View
N#Cc1ccc(C(=O)NCCc2c[nH]c3ccccc23)nc1

0.468

View
CNc1ccc(C#N)cc1NC(=O)Cc1c[nH]c2ccccc12

0.468

View
CCc1nnc(NCCc2c[nH]c3ccccc23)c(C#N)c1CC

0.468

View
N#Cc1cnc(NCCc2cccc3[nH]ccc23)c(Cl)c1

0.468

View
N#Cc1cnc(NCCc2c[nH]c3ncccc23)c(Cl)c1

0.468

View
N#Cc1cncc(S(=O)(=O)NCCc2c[nH]c3ccccc23)c1

0.468

View
N#Cc1ccc(NC(=O)Cc2c[nH]c3ccccc23)nc1

0.467

View
Cc1ccc2c(CCNc3ccc(C#N)cn3)c[nH]c2c1

0.467

View
N#Cc1cnc2ccccc2c1NCCc1c[nH]c2ccccc12

0.466

View
N#Cc1ccncc1NCCc1c[nH]c2ccccc12

0.466

View
N#Cc1ncccc1NCCc1c[nH]c2ccccc12

0.466

View
N#Cc1cc(NCCc2c[nH]c3ccccc23)c2ccccc2n1

0.466

View
CCc1ccccc1CNc1ncc(C#N)cc1Cl

0.466

View
CCCNc1ccc(C#N)cc1NC(=O)Cc1c[nH]c2ccccc12

0.462

View
N#Cc1ccc(CNC(=O)Cc2c[nH]c3ccccc23)nc1

0.460

View
Cc1[nH]c2ccccc2c1CCNc1ncc(C#N)cc1Cl

0.460

View
Cc1cc(C)c(C#N)c(NCCc2c[nH]c3ccccc23)n1

0.459

View
N#Cc1ccc(NCCc2c[nH]c3ccccc23)c(C(F)(F)F)c1

0.459

View
CCN(CC)Cc1ccccc1CNc1ncc(C#N)cc1F

0.459

View
Cc1ccc(C#N)c(NCCc2c[nH]c3ccccc23)n1

0.458

View
Cc1nc(NCCc2c[nH]c3ccccc23)ccc1C#N

0.458

View
N#Cc1cc(NCCc2c[nH]c3ccccc23)ccn1

0.458

View
N#Cc1cccc(CNCCc2c[nH]c3ccccc23)c1

0.458

View
N#Cc1ccc(CNCCc2c[nH]c3ccccc23)cc1

0.456

View
COc1ccc(C#N)cc1NC(=O)Cc1c[nH]c2ccccc12

0.453

View
N#Cc1ccc(CNC(=O)CCc2c[nH]c3ccccc23)nc1

0.453

View
CNc1ccc(C#N)cc1NC(=O)CCc1c[nH]c2ccccc12

0.453

View
N#Cc1ccc(NCCNC(=O)Cc2c[nH]c3ccccc23)nc1

0.453

View
N#Cc1ccc(NCCNC(=O)CCc2c[nH]c3ccccc23)nc1

0.453

View
N#Cc1ccc(NC(=O)C(=O)NCCc2c[nH]c3ccccc23)nc1

0.453

View
N#Cc1ccc(S(=O)(=O)CCNCCc2c[nH]c3ccccc23)nc1

0.453

View
N#Cc1ccc(NC(=O)CCc2c[nH]c3ccccc23)nc1

0.452

View
Cc1ccc(C#N)cc1NC(=O)Cc1c[nH]c2ccccc12

0.452

View
CCNS(=O)(=O)c1ccc(NCCc2c[nH]c3ccccc23)nc1

0.452

View
Cc1nc(C#N)c(N)nc1NCCc1c[nH]c2ccccc12

0.452

View
N#Cc1ccc([N+](=O)[O-])c(NCCc2c[nH]c3ccccc23)c1

0.452

View
CCc1nn(C)c(NCCc2c[nH]c3ccccc23)c1C#N

0.452

View
Cc1nc(NCCc2c[nH]c3ccccc23)c(Cl)cc1C#N

0.452

View
CCN(C)c1ccccc1CNc1ncc(C#N)cc1C

0.452

View
CCN(C)c1ccccc1CNc1ncc(C#N)cc1F

0.452

View
CCN(CC)Cc1ccccc1CNc1ncc(C#N)cc1Cl

0.452

View
N#Cc1ccc(NCC(c2ccccc2)c2c[nH]c3ccccc23)nc1

0.452

View
COc1ccc(C#N)cc1NCc1cccc2[nH]ccc12

0.452

View
N#Cc1cc2ccccc2nc1NCCc1c[nH]c2ccccc12

0.450

View
Cc1nn(C)c(NCCc2c[nH]c3ccccc23)c1C#N

0.450

View
Cc1ccc(C#N)nc1NCCc1c[nH]c2ccccc12

0.450

View
Cc1cc(C#N)cnc1NCc1ccccc1N(C)C

0.450

View
N#Cc1cnc(NCc2cccc3ccccc23)c(Cl)c1

0.450

View
N#Cc1cnc(NCCCc2c[nH]c3ccccc23)cn1

0.450

View
Cc1ccc(C#N)cc1NCc1cccc2[nH]ccc12

0.450

View
Clc1cnc(NCCc2c[nH]c3ccccc23)c(Cl)c1

0.448

View
N#Cc1ccc(Cl)cc1NCCc1c[nH]c2ccccc12

0.448

View


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