Molecule Details

CCNc1ncc(C#N)cc1CCc1cnc2ccccc2n1

Molecular Properties
SMILES:
CCNc1ncc(C#N)cc1CCc1cnc2ccccc2n1
MW: 303.369
Fraction sp3: 0.22
HBA: 5
HBD: 1
Rotatable Bonds: 5
TPSA: 74.49
cLogP: 3.11348
Covalent Warhead: ✔️
Covalent Fragment:
CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5

View

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

PET-SGC-9a4d8c0f-1
0.465

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

GAB-REV-df64cf17-1
0.463

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

PET-SGC-90aed325-1
0.446

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

BEN-DND-362d364a-6
0.446

View
CCNc1ncc(C#N)cc1CNc1nc2ccccc2o1

GAB-REV-df64cf17-15
0.440

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

MAK-UNK-516d8086-25
0.396

View
CCNc1ncc(C#N)cc1CNc1ccno1

JAN-UNI-2e92c4b1-4
0.370

View
CCNc1ncc(C#N)cc1Cc1nnc(C)s1

PET-SGC-f147f0b6-1
0.362

View
CCNc1ncc(C#N)cc1CCc1cc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)ccc1C

THO-SYG-98fc3427-5
0.359

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

GAB-REV-df64cf17-9
0.356

View
CCNc1ncc(C#N)cc1CNc1cc(O)no1

JAN-UNI-2e92c4b1-5
0.349

View
CCNc1ncc(C#N)cc1CN1CCC(O)CC1

JAN-UNI-2e92c4b1-3
0.349

View
CCNc1ncc(C#N)cc1CN1CCC(O)CC1

PET-SGC-39d74636-2
0.349

View
CCNc1ncc(C#N)cc1CCc1cc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)ccc1CO

THO-SYG-98fc3427-6
0.349

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CCNc1ncc(C#N)cc1NCCc1ccc2ncoc2c1

GAB-REV-df64cf17-22
0.348

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

JAN-GHE-fd8d85a5-1
0.345

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

MAK-UNK-516d8086-19
0.344

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

PET-SGC-0f1d26ed-1
0.337

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

MAK-UNK-516d8086-5
0.337

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

GAB-REV-df64cf17-16
0.333

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

PET-SGC-175e168c-1
0.330

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

TRY-UNI-1fd04853-1
0.330

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

DAR-DIA-fb20be43-4
0.330

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

JAN-GHE-fd8d85a5-5
0.330

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

PAU-UNI-52c0427f-1
0.330

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

BRU-LEF-ae0885ba-1
0.330

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CCNc1ncc(C#N)cc1Oc1ccccc1

LIZ-THE-7023c732-2
0.329

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

JAN-GHE-fd8d85a5-4
0.326

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CCNc1ncc(C#N)cc1NCc1c[nH]c2ccccc12

GAB-REV-df64cf17-18
0.323

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

MAK-UNK-516d8086-9
0.323

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

MAK-UNK-516d8086-13
0.319

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

MAK-UNK-516d8086-20
0.319

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CCNc1ncc(C#N)cc1CN1CCCN(C(C)=O)CC1

JAN-GHE-fd8d85a5-6
0.319

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

GAB-REV-df64cf17-19
0.316

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

MAK-UNK-516d8086-3
0.316

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

NIR-THE-0d6461ce-6
0.315

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CCNc1ncc(C#N)cc1CCN[C@H]1CN(C(C)=O)CCN1S(=O)(=O)c1cccc(Cl)c1

BEN-DND-362d364a-3
0.312

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

MAK-UNK-516d8086-21
0.309

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

MAK-UNK-ec98eaf6-22
0.305

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

MAK-UNK-ec98eaf6-37
0.299

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CCNc1ncc(C#N)cc1NCCc1ccc2cn[nH]c2c1

GAB-REV-df64cf17-6
0.299

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

JOR-UNI-61e7b1d5-1
0.293

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

GAB-REV-df64cf17-10
0.293

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CCNc1ncc(C#N)cc1Cc1cc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)ccc1C

THO-SYG-98fc3427-4
0.290

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CCNc1ncc(C#N)cc1Nc1ccc2[nH]ccc2c1

GAB-REV-df64cf17-13
0.287

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CCNc1ncc(C#N)cc1N(C)c1ccc2nc(C)sc2c1

GAB-REV-df64cf17-11
0.286

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

GAB-REV-df64cf17-17
0.286

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

TRY-UNI-1fd04853-2
0.280

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CCNc1ncc(C#N)cc1Cc1cc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)ccc1CO

THO-SYG-98fc3427-7
0.279

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CCNc1ncc(C#N)cc1NCc1ccc2[nH]ncc2c1

GAB-REV-df64cf17-2
0.278

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CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5
0.278

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

NIR-THE-0d6461ce-7
0.274

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

PET-SGC-34dcf0dc-1
0.272

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

GAB-REV-df64cf17-4
0.270

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CCNc1ncc(C#N)cc1OCc1ccc2[nH]ncc2c1

GAB-REV-df64cf17-3
0.268

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CCNc1ncc(C#N)cc1N(CN1CCOCC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-4
0.266

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CCNc1ncc(C#N)cc1OCc1ccc2[nH]ccc2c1

GAB-REV-df64cf17-12
0.265

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

GAB-REV-df64cf17-14
0.265

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

SAD-SAT-cefd50cc-10
0.263

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

MAK-UNK-516d8086-18
0.263

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

GAB-REV-df64cf17-8
0.263

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CNc1ncc(C#N)cc1Oc1ccccc1

LIZ-THE-7023c732-1
0.262

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CCNc1ncc(C#N)cc1N(CC1CCCCC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-21
0.262

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

MAK-UNK-516d8086-7
0.260

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

GAB-REV-df64cf17-7
0.260

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

JOR-UNI-61e7b1d5-8
0.260

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CCNc1ncc(C#[N+2])cc1Cc1ccc2c(c1)C(=O)NC2

MAK-UNK-516d8086-17
0.257

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

SID-ELM-433ea7f3-1
0.257

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CCNc1ncc(C#N)cc1N(CCN1CCOCC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-17
0.257

View
CCCc1ncc(C#N)cc1Cc1ccc2c(c1)C(=O)CC2

MAK-UNK-516d8086-32
0.255

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

GAB-REV-df64cf17-20
0.255

View
N#Cc1cnc(NCCl)c(Cc2ccc3c(c2)C(=O)NC3)c1

MAK-UNK-516d8086-10
0.250

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CCNc1ncc(C#N)cc1N(CN1CCC(C)CC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-23
0.250

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

SID-ELM-433ea7f3-4
0.250

View
N#Cc1cnc(NCF)c(Cc2ccc3c(c2)C(=O)NC3)c1

MAK-UNK-516d8086-11
0.248

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

JAN-GHE-fd8d85a5-11
0.247

View
CCNc1ccc(C#N)cc1CCNS(C)(=O)=O

ANT-DIA-b7f58f21-8
0.247

View
CCNc1ccc(C#N)cc1CCNS(C)(=O)=O

ROB-UNI-b2e39629-1
0.247

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CCNc1ncc(C#N)cc1N(CN1CCNCC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-13
0.245

View
CCNc1ncc(C#N)nc1Cc1ccc2c(c1)C(=O)NC2

MAK-UNK-516d8086-23
0.245

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

PET-SGC-0f1d26ed-2
0.244

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

MAK-UNK-148caf23-4
0.244

View
CCNc1ncc(C#N)cc1N(CCC1CCCCC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-19
0.243

View
CCNc1ncc(C#N)cc1N(CN1CCN(C)CC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-15
0.243

View
CCNc1ncc(C#N)cc1N(CCN1CCCOCC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-11
0.242

View
CCNc1ncc(C#N)cc1N(CN1CCC(O)CC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-6
0.241

View
CCNc1ncc(C#N)cc1N(CCN1CCN(C)CC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-29
0.241

View
CS(=O)(=O)NCc1cc(C#N)cnc1N

MAR-UNI-9d4da90d-2
0.241

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

MED-COV-4280ac29-34
0.241

View
CCCc1ncc(C#N)cc1Cc1ccc2c(c1)C(=O)NC2

MAK-UNK-516d8086-8
0.240

View
CCNc1ncc(C#N)cc1N(CCN1CCCCC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-31
0.239

View
CCNc1ncc(C#N)cc1N(CCN1CCNCC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-27
0.239

View
CCNc1ncc(C#N)cc1N(CCN1CCC(O)CC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-25
0.235

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

SID-ELM-433ea7f3-2
0.234

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

SID-ELM-433ea7f3-3
0.233

View
CNc1ncc(C#N)cc1Cc1ccc2c(c1)C(=O)NC2

MAK-UNK-516d8086-1
0.232

View
CCNc1ncc(C#N)cc1C(c1ccc(Br)s1)N1CCN(C(=O)CCl)CC1

PAU-WEI-f734c343-3
0.231

View
Cn1c(SCc2ccc(C#N)cc2Cl)nc2ccccc21

MAR-TRE-14ce9fd6-58
0.229

View
O=C(NS(=O)(=O)c1cnc2ccccc2n1)c1cncnc1

MAR-TRE-66ac689e-39
0.228

View
CCNc1ncc(OC)cc1CN1CCN(C(=O)CCl)CC1

DAR-DIA-fb20be43-5
0.227

View
CCNc1ccc(C#N)cc1NC(=O)C(C)Cc1cnc2ccccc2n1

0.476

View
N#Cc1ccc(F)c(CNc2cnc3ccccc3n2)c1

0.456

View
N#Cc1cnc(NCCc2ccc3ccccc3n2)c(Cl)c1

0.450

View
Cc1nc2ccccc2nc1NCc1ccc(C#N)cn1

0.446

View
CCNc1nc(Sc2ncc(C#N)cc2Cl)nc2ccccc12

0.444

View
N#Cc1ccc(CNc2cnc3ccccc3n2)nc1

0.444

View
CCNc1nc(SCc2ccc(C#N)cn2)nc2ccccc12

0.443

View
CCNc1ccc(C#N)cc1NC(=O)c1cnc2ccccc2n1

0.443

View
CCn1c(CCNc2ncc(C#N)cc2C)nc2ccccc21

0.443

View
Cc1cc(C#N)cnc1C(=O)OCc1cnc2ccccc2n1

0.443

View
N#Cc1cnc(NCCn2cnc3ccccc32)c(Cl)c1

0.441

View
CCc1cc(NCCNc2ccc(C#N)cn2)c2ccccc2n1

0.441

View
N#Cc1cnc(NCc2ccc3ccccc3n2)c(Cl)c1

0.441

View
CCc1ccccc1CNc1ncc(C#N)cc1Cl

0.439

View
N#Cc1cccc(CCNc2cnc3ccccc3n2)c1

0.439

View
CC(NCc1cnc2ccccc2n1)c1ccc(C#N)cc1

0.439

View
N#Cc1ccc(CNc2cnc3ccccc3n2)c(F)c1

0.439

View
CCn1c(CCNc2ncc(C#N)cc2Cl)nc2ccccc21

0.435

View
Cc1cc(C#N)cnc1NCCCc1nc2ccccc2n1C

0.435

View
N#Cc1ccc(NCCNc2cnc3ccccc3n2)nc1

0.434

View
CCNc1nc(Sc2ccc(C#N)cn2)nc2ccccc12

0.433

View
CCOCc1ccccc1CNc1ncc(C#N)cc1Br

0.433

View
Cn1c(CNc2ncc(C#N)cc2Cl)nc2ccccc21

0.433

View
CCOc1ccccc1CCNc1ncc(C#N)cc1F

0.433

View
CCc1cc(NCc2ccc(C#N)cn2)c2ccccc2n1

0.433

View
CCCCN(Cc1cccc(C#N)c1)Cc1cnc2ccccc2n1

0.433

View
Cc1cc(C#N)cnc1NCC(c1ccccc1)N(C)C

0.431

View
CN(C)C(CNc1ncc(C#N)cc1F)c1ccccc1

0.431

View
Cc1ccccc1CCNc1ncc(C#N)cc1Cl

0.431

View
CCNc1cc(CNc2ncc(C#N)cc2C)ccn1

0.431

View
N#Cc1ccc(CN2CCCN(Cc3cnc4ccccc4n3)CC2)cc1

0.431

View
CCCN(Cc1ccc(C#N)cc1)Cc1cnc2ccccc2n1

0.431

View
N#Cc1cnc(NCCc2ccccc2Cl)c(Cl)c1

0.429

View
Cc1nc2ccccc2nc1NCCNc1ccc(C#N)cn1

0.429

View
Cn1c(CCCNc2ncc(C#N)cc2Cl)nc2ccccc21

0.429

View
CCS(=O)(=O)c1ccccc1CCNc1ncc(C#N)cc1Br

0.429

View
N#Cc1ccc(CN2CCN(Cc3cnc4ccccc4n3)CC2)cc1

0.429

View
CCc1cc(NCc2cnc3ccccc3n2)n(C)n1

0.429

View
N#Cc1cccc(CNc2cnc3ccccc3n2)c1

0.429

View
N#Cc1cc(F)c(CNc2cnc3ccccc3n2)c(F)c1

0.429

View
CCc1nn(Cc2cnc3ccccc3n2)c(=O)c(C#N)c1CC

0.426

View
Cc1cc(C#N)cnc1N[C@H](c1nc2ccccc2[nH]1)C(C)C

0.426

View
CCOc1ccccc1CCNc1ncc(C#N)cc1Cl

0.426

View
Cc1cccc(CCCNc2ncc(C#N)cc2Br)n1

0.426

View
CCCc1cc(NCc2ccc(C#N)cn2)c2ccccc2n1

0.426

View
N#Cc1ccc(CNc2cnc3ccccc3n2)cc1

0.426

View
CC(C)(C#N)CNCc1cnc2ccccc2n1

0.426

View
CC(Cc1cnc2ccccc2n1)C(=O)OCc1cc(C#N)ccc1Br

0.424

View
CN(C)C(CNc1ncc(C#N)cc1Cl)c1ccccc1

0.424

View
COc1ccccc1CCNc1ncc(C#N)cc1Cl

0.424

View
COc1ccccc1CCNc1ncc(C#N)cc1C

0.424

View
Cc1cc(C#N)cnc1NCC(C)(O)c1ccccc1

0.424

View
Cc1cccc(CCNc2ncc(C#N)cc2C)n1

0.424

View
N#Cc1ccc(N2CCN(Cc3cnc4ccccc4n3)CC2)nc1

0.424

View
CCN(Cc1cnc2ccccc2n1)C(C)c1ccc(C#N)cc1

0.424

View
CNc1ccc(C#N)cc1NC(=O)C(C)Cc1cnc2ccccc2n1

0.422

View
CCn1c(CNc2ncc(C#N)cc2Cl)nc2ccccc21

0.419

View
N#Cc1cnc(NCCc2nc3ccccc3s2)c(Cl)c1

0.419

View
CCNc1nc(Sc2cc(C#N)ccn2)nc2ccccc12

0.419

View
Cc1cc(C#N)cnc1NCc1ccccc1

0.418

View
CC(C#N)CNCc1cnc2ccccc2n1

0.418

View
CCCNc1ccc(C#N)cc1NC(=O)C(C)Cc1cnc2ccccc2n1

0.418

View
CC(Cc1cnc2ccccc2n1)C(=O)NNc1cc(C#N)cc(Cl)n1

0.418

View
CC(Cc1cnc2ccccc2n1)C(=O)NCc1cc(C#N)ccc1F

0.418

View
CCN(CC)C(CNc1ncc(C#N)cc1F)c1ccccc1

0.417

View
CCOc1ccccc1CNc1ncc(C#N)cc1C

0.417

View
CCOCc1ccccc1CNc1ncc(C#N)cc1F

0.417

View
CC(O)(CNc1ncc(C#N)cc1Cl)c1ccccc1

0.417

View
Cc1ccccc1CCCNc1ncc(C#N)cc1F

0.417

View
Cc1cc(C#N)cnc1NCCCc1ccccn1

0.417

View
CC(Cc1cnc2ccccc2n1)C(=O)NCCNc1ccc(C#N)cn1

0.415

View
CC(Cc1cnc2ccccc2n1)C(=O)NNc1cccc(C#N)c1

0.415

View
CCNc1ccc(Cl)cc1C(=O)C(C#N)c1cnc2ccccc2n1

0.415

View
Cc1ccccc1CNc1ncc(C#N)cc1Cl

0.414

View
N#Cc1cnc(NCc2ccccc2Br)c(Cl)c1

0.414

View
CCn1ccc(CNc2ncc(C#N)cc2Br)n1

0.414

View
N#Cc1cnc(NCc2cccc(Cl)n2)c(Cl)c1

0.414

View
Cc1cncc(CCNc2ncc(C#N)cc2C)n1

0.414

View
CCNC(=O)CN(CC)Cc1cnc2ccccc2n1

0.414

View
N#Cc1ccc(N2CCN(Cc3cnc4ccccc4n3)CC2)cc1

0.414

View
N#Cc1csc(CNc2cnc3ccccc3n2)c1

0.414

View
CC(Cc1cnc2ccccc2n1)C(=O)NNc1ccc(C#N)cc1

0.413

View
CCS(=O)(=O)c1ccccc1CCNc1ncc(C#N)cc1C

0.413

View
CCS(=O)(=O)c1ccccc1CCNc1ncc(C#N)cc1F

0.413

View
Cn1cc(CNc2cnc3ccccc3n2)c(-c2ccc(C#N)cc2)n1

0.413

View
N#Cc1cnc(NCc2ccccc2Cl)c(Cl)c1

0.411

View
Cc1cc(C#N)cnc1C(=O)NNc1cnc2ccccc2n1

0.410

View
CCN(CC)C(CNc1ncc(C#N)cc1Cl)c1ccccc1

0.410

View
N#Cc1cnc(NCc2nc3ccccc3s2)c(Cl)c1

0.410

View
CN(C)C(CNc1ncc(C#N)cc1Cl)c1ccccc1Cl

0.410

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

0.410

View
Cc1cc(C#N)cnc1NCC(c1cccs1)N(C)C

0.410

View
CN(C)C(CNc1ncc(C#N)cc1F)c1cccs1

0.410

View
CCOc1ccccc1CNc1ncc(C#N)cc1Cl

0.410

View
CCOCc1ccccc1CNc1ncc(C#N)cc1C

0.410

View
Cc1cccc(CCNc2ncc(C#N)cc2Cl)n1

0.410

View
Cc1cccc(CCCNc2ncc(C#N)cc2C)n1

0.410

View
Cc1ccccc1CCCNc1ncc(C#N)cc1Cl

0.410

View
N#Cc1cnc(NCCc2nc3ccccc3o2)c(Cl)c1

0.410

View
COc1cccc(CCNc2ncc(C#N)cc2Cl)n1

0.410

View


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