Molecule Details

CCNc1ncc(C#N)cc1CNc1nc2ccccc2o1

Molecular Properties
SMILES:
CCNc1ncc(C#N)cc1CNc1nc2ccccc2o1
MW: 293.33
Fraction sp3: 0.19
HBA: 6
HBD: 2
Rotatable Bonds: 5
TPSA: 86.77
cLogP: 3.13838
Covalent Warhead: ✔️
Covalent Fragment:
CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5

View

CCNc1ncc(C#N)cc1CNc1ccno1

JAN-UNI-2e92c4b1-4
0.474

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

JAN-UNI-2e92c4b1-5
0.468

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CCNc1ncc(C#N)cc1CCc1cnc2ccccc2n1

GAB-REV-df64cf17-21
0.440

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

PET-SGC-39d74636-2
0.412

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

JAN-UNI-2e92c4b1-3
0.412

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

GAB-REV-df64cf17-9
0.400

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

JAN-GHE-fd8d85a5-1
0.390

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

BRU-LEF-ae0885ba-1
0.388

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

DAR-DIA-fb20be43-4
0.388

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

PAU-UNI-52c0427f-1
0.388

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

PET-SGC-9a4d8c0f-1
0.382

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

GAB-REV-df64cf17-1
0.375

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

BEN-DND-362d364a-6
0.367

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

PET-SGC-90aed325-1
0.367

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

MAK-UNK-516d8086-9
0.363

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

JAN-GHE-fd8d85a5-6
0.360

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

MAK-UNK-516d8086-13
0.359

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CCNc1ncc(C#N)cc1Cc1nnc(C)s1

PET-SGC-f147f0b6-1
0.358

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

MAK-UNK-516d8086-5
0.348

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

JAN-GHE-fd8d85a5-5
0.341

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

PET-SGC-175e168c-1
0.341

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

NIR-THE-0d6461ce-6
0.341

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

TRY-UNI-1fd04853-1
0.341

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

MAK-UNK-516d8086-19
0.340

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

MAK-UNK-516d8086-3
0.340

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

GAB-REV-df64cf17-19
0.340

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

JAN-GHE-fd8d85a5-4
0.337

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

PET-SGC-0f1d26ed-1
0.333

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CCNc1ncc(C#N)cc1NCc1c[nH]c2ccccc12

GAB-REV-df64cf17-18
0.333

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

MAK-UNK-516d8086-25
0.333

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

MAK-UNK-516d8086-20
0.330

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CCNc1ncc(C#N)cc1NCCc1ccc2ncoc2c1

GAB-REV-df64cf17-22
0.330

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N#Cc1ccc(CSc2nc3ccccc3o2)c(Cl)c1

MAR-TRE-14ce9fd6-24
0.330

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CCNc1ncc(C#N)cc1Oc1ccccc1

LIZ-THE-7023c732-2
0.325

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N#Cc1cccc(CSc2nc3ccccc3o2)c1

MAR-TRE-14ce9fd6-31
0.322

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

MAK-UNK-516d8086-21
0.319

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

MAK-UNK-ec98eaf6-22
0.316

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

JAN-GHE-fd8d85a5-11
0.315

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

JOR-UNI-61e7b1d5-1
0.304

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

GAB-REV-df64cf17-16
0.302

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

GAB-REV-df64cf17-17
0.297

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

MAK-UNK-ec98eaf6-37
0.296

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

GAB-REV-df64cf17-11
0.283

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

PET-SGC-34dcf0dc-1
0.283

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CCNc1ncc(C#N)cc1OCc1ccc2[nH]ncc2c1

GAB-REV-df64cf17-3
0.278

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

THO-SYG-98fc3427-7
0.277

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CCNc1ncc(C#N)cc1OCc1ccc2[nH]ccc2c1

GAB-REV-df64cf17-12
0.276

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CCNc1ncc(C#N)cc1NCc1ccc2[nH]ncc2c1

GAB-REV-df64cf17-2
0.276

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

THO-SYG-98fc3427-4
0.275

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

GAB-REV-df64cf17-14
0.275

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CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5
0.274

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CNc1ncc(C#N)cc1Oc1ccccc1

LIZ-THE-7023c732-1
0.274

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

GAB-REV-df64cf17-8
0.273

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

MAK-UNK-516d8086-10
0.273

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

MAK-UNK-516d8086-7
0.271

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CCNc1ncc(C#N)cc1Nc1ccc2[nH]ccc2c1

GAB-REV-df64cf17-13
0.271

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

NIR-THE-0d6461ce-7
0.271

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

THO-SYG-98fc3427-5
0.270

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CCNc1ncc(C#N)cc1NCCc1ccc2cn[nH]c2c1

GAB-REV-df64cf17-6
0.270

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

MAK-UNK-516d8086-11
0.270

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

GAB-REV-df64cf17-7
0.269

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

MAR-UNI-9d4da90d-2
0.268

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

MAK-UNK-516d8086-17
0.267

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

BEN-DND-362d364a-3
0.265

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

GAB-REV-df64cf17-20
0.265

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

GAB-REV-df64cf17-10
0.265

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

THO-SYG-98fc3427-6
0.263

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

TRY-UNI-1fd04853-2
0.263

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

SAD-SAT-cefd50cc-10
0.260

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

MAK-UNK-516d8086-18
0.260

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CC(=O)NCCc1c[nH]c2c(Nc3nc4ccccc4o3)cc(F)cc12

GAB-REV-4a4e2ff3-18
0.259

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

PET-SGC-0f1d26ed-2
0.256

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

MAK-UNK-516d8086-1
0.255

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

GAB-REV-df64cf17-4
0.255

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

SID-ELM-433ea7f3-1
0.255

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CCNc1ncc(F)cc1CN1CCN(C(=O)CCl)CC1

DAR-DIA-fb20be43-1
0.253

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

MAK-UNK-516d8086-32
0.253

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

JOR-UNI-61e7b1d5-15
0.252

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

MED-COV-4280ac29-34
0.250

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

DAR-DIA-fb20be43-5
0.250

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N#Cc1cnc(N)c(CN2CCC(O)CC2)c1

MAR-UNI-9d4da90d-6
0.250

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

MAK-UNK-516d8086-8
0.250

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

JOR-UNI-61e7b1d5-23
0.248

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

JOR-UNI-61e7b1d5-21
0.248

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

JOR-UNI-61e7b1d5-8
0.245

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

MAK-UNK-516d8086-23
0.243

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

JOR-UNI-61e7b1d5-19
0.241

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

JOR-UNI-61e7b1d5-4
0.241

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

PAU-WEI-f734c343-3
0.241

View
N#Cc1ccc(NCc2ccccc2NC(=O)Nc2cccnc2)nc1

MAK-UNK-30aad1f1-1
0.240

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

JOR-UNI-61e7b1d5-6
0.239

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

JOR-UNI-61e7b1d5-29
0.239

View
CCNc1ccc(C#N)cc1CN1CCN(C(=O)CCl)CC1

DAR-DIA-fb20be43-3
0.237

View
CCNc1ccc(C#N)cc1CN1CCN(C(C)=O)CC1

KIM-UNI-7d12df64-2
0.237

View
O=C(CSc1nc2ccccc2o1)NCCSCc1ccco1

MAT-POS-ea426761-4
0.233

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

JOR-UNI-61e7b1d5-17
0.233

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

JOR-UNI-61e7b1d5-25
0.233

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N#Cc1ccc(NCc2cncc(NC(=O)Nc3ccccc3)c2)nc1

MAK-UNK-30aad1f1-3
0.232

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

SID-ELM-433ea7f3-2
0.232

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

JOR-UNI-61e7b1d5-13
0.232

View
N#Cc1ccc(F)c(CNc2nc3ccccc3o2)c1

0.623

View
N#Cc1ccc(CNc2nc3ccccc3o2)nc1

0.604

View
N#Cc1ccc(CNc2nc3ccccc3o2)c(F)c1

0.604

View
N#Cc1ccc(NCCNc2nc3ccccc3o2)nc1

0.585

View
N#Cc1cccc(CNc2nc3ccccc3o2)c1

0.566

View
N#Cc1cc(F)c(CNc2nc3ccccc3o2)c(F)c1

0.566

View
N#Cc1ccc(CNc2nc3ccccc3o2)cc1

0.558

View
Cn1cc(CNc2nc3ccccc3o2)c(-c2ccc(C#N)cc2)n1

0.550

View
Nc1ncncc1CNc1nc2ccccc2o1

0.537

View
Nc1ncc(Br)cc1CNc1nc2ccccc2o1

0.536

View
N#Cc1csc(CNc2nc3ccccc3o2)c1

0.536

View
N#Cc1ccc(F)c(CNc2nc3cc(F)ccc3o2)c1

0.534

View
CCc1ccccc1CNc1nc2ccccc2o1

0.529

View
Nc1ccccc1CNc1nc2ccccc2o1

0.529

View
CCc1cnccc1CNc1nc2ccccc2o1

0.527

View
N#Cc1ccc(CNc2nc3cc(F)ccc3o2)nc1

0.525

View
Cc1cc(F)ccc1CNc1nc2ccccc2o1

0.519

View
N#Cc1cccc(CCNc2nc3ccccc3o2)c1

0.518

View
Cc1ccc2oc(NCc3cc(C#N)ccc3F)nc2c1

0.517

View
Cc1ccc(F)cc1CNc1nc2ccccc2o1

0.509

View
N#Cc1cc(CNc2nc3ccccc3o2)ccn1

0.509

View
Cc1cc(CNc2nc3ccccc3o2)ccc1C#N

0.509

View
N#Cc1ccc(NCCNc2nc3cc(F)ccc3o2)nc1

0.508

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

0.508

View
N#Cc1cccc(-c2c[nH]c(CNc3nc4ccccc4o3)n2)c1

0.508

View
Cc1ccccc1CNc1nc2ccccc2o1

0.500

View
Fc1cc(F)cc(CNc2nc3ccccc3o2)c1

0.500

View
Fc1ccc(F)c(CNc2nc3ccccc3o2)c1

0.500

View
Cc1ccc(CNc2nc3ccccc3o2)c(C)c1

0.500

View
Fc1ccc(CNc2nc3ccccc3o2)c(F)c1

0.500

View
OCc1ccccc1CNc1nc2ccccc2o1

0.500

View
Cc1ccc2oc(NCc3ccc(C#N)cn3)nc2c1

0.500

View
N#Cc1ncn(CCNc2nc3ccccc3o2)n1

0.500

View
Cc1cc(CNc2nc3ccccc3o2)c(C)o1

0.500

View
Cn1cc(CNc2nc3cc(F)ccc3o2)c(-c2ccc(C#N)cc2)n1

0.492

View
CCOCc1ccccc1CNc1ncc(C#N)cc1F

0.492

View
N#Cc1c(F)ccc(CNc2nc3ccccc3o2)c1Cl

0.492

View
N#Cc1cccnc1NCCNc1nc2ccccc2o1

0.491

View
CCc1ccccc1CNc1ncc(C#N)cc1Cl

0.491

View
COc1ccc(F)cc1CNc1nc2ccccc2o1

0.491

View
Cc1cc(N(C)C)ccc1CNc1nc2ccccc2o1

0.491

View
CCn1cc(CNc2nc3ccccc3o2)c(C)n1

0.491

View
CCc1nn(C)cc1CNc1nc2ccccc2o1

0.491

View
CCOc1ccccc1CNc1nc2ccccc2o1

0.491

View
CCOCc1ccccc1CNc1nc2ccccc2o1

0.491

View
Nc1ccc(CNc2nc3ccccc3o2)cn1

0.491

View
Cc1ccc(C)c(CNc2nc3ccccc3o2)c1

0.491

View
c1ccc2ncc(CNc3nc4ccccc4o3)cc2c1

0.491

View
Cc1cc(CNc2nc3ccccc3o2)c(C)s1

0.491

View
Cc1cc(O)c(CNc2nc3ccccc3o2)cc1C

0.491

View
N#CCCCNc1nc2ccccc2o1

0.491

View
CC(C)(C#N)CNc1nc2ccccc2o1

0.491

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Fc1cc(F)c(CNc2nc3ccccc3o2)cc1F

0.491

View
Nc1cccc(CNc2nc3ccccc3o2)c1

0.491

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

0.483

View
N#Cc1ccc(F)c(CNc2nc3c(F)cccc3o2)c1

0.483

View
N#Cc1cnc(NCc2coc3ccccc23)c(Cl)c1

0.483

View
COc1cc(CNc2nc3ccccc3o2)ccc1C#N

0.483

View
COc1ccc(CNc2nc3ccccc3o2)c(OC)c1

0.483

View
CCN1CCN(Cc2ccccc2CNc2nc3ccccc3o2)CC1

0.483

View
N#Cc1ccc(CNc2nc3cc(F)ccc3o2)cc1

0.483

View
CSc1ccc(F)cc1CNc1nc2ccccc2o1

0.483

View
N#Cc1ccc(CNc2nc3ccccc3o2)cc1Cl

0.483

View
CCn1cccc(CNc2nc3ccccc3o2)c1=O

0.483

View
COc1nc2ccccc2cc1CNc1nc2ccccc2o1

0.483

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Cc1c(CNc2nc3ccccc3o2)cnn1C(C)C

0.483

View
Fc1ccc(Br)c(CNc2nc3ccccc3o2)c1

0.482

View
COc1cc(OC)c(OC)cc1CNc1nc2ccccc2o1

0.482

View
Cc1c(CNc2nc3ccccc3o2)cnn1C

0.482

View
Cc1cnccc1CNc1nc2ccccc2o1

0.482

View
Cc1ccncc1CNc1nc2ccccc2o1

0.482

View
Cc1nnsc1CNc1nc2ccccc2o1

0.482

View
CCN(CC)Cc1ccccc1CNc1nc2ccccc2o1

0.482

View
Cc1cc(Br)ccc1CNc1nc2ccccc2o1

0.482

View
CCc1cnc(CNc2nc3ccccc3o2)o1

0.482

View
Fc1ccc(CNc2nc3ccccc3o2)c(Cl)c1

0.482

View
Fc1ccc(CNc2nc3ccccc3o2)c(Br)c1

0.482

View
Cc1nn(C)cc1CNc1nc2ccccc2o1

0.482

View
Cc1ccc(F)c(CNc2nc3ccccc3o2)c1

0.482

View
Cc1cc(Cl)ccc1CNc1nc2ccccc2o1

0.482

View
Fc1cccc(CNc2nc3ccccc3o2)c1

0.481

View
COc1ccccc1CNc1nc2ccccc2o1

0.481

View
CC(C#N)CNc1nc2ccccc2o1

0.481

View
N#CCCCCNc1nc2ccccc2o1

0.481

View
Cc1cccc(CNc2nc3ccccc3o2)c1C

0.481

View
Fc1ccccc1CNc1nc2ccccc2o1

0.481

View
N#CCCNc1nc2ccccc2o1

0.481

View
CCC(C#N)Oc1cccc(CNc2nc3ccccc3o2)c1

0.476

View
N#Cc1cccc(COc2cccc(CNc3nc4ccccc4o3)c2)c1

0.476

View
CCN1CCN(Cc2ccccc2CNc2ncc(C#N)cc2F)CC1

0.475

View
CCOCc1ccccc1CNc1ncc(C#N)cc1Cl

0.475

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

0.475

View
N#Cc1ccccc1Cn1cccc1CNc1nc2ccccc2o1

0.475

View
N#Cc1ccc(CNc2nc3cc(Cl)ccc3o2)c(F)c1

0.475

View
N#Cc1ccc(CNc2nc3cc(Br)ccc3o2)c(F)c1

0.475

View
CCOc1ncccc1CNc1nc2ccccc2o1

0.475

View
N#Cc1cccc(CNc2nc3cc(F)ccc3o2)c1

0.475

View
CCOc1cc(C)ccc1CNc1nc2ccccc2o1

0.475

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

0.475

View
CCCn1cc(CNc2nc3ccccc3o2)c(C)n1

0.475

View

C1(NCC2=C(N(C)C)N=CC=C2)=NC2=C(C=CC=C2)O1

0.786

View
C1(NCC2=CN=C(N(C)C)C=C2)=NC2=C(C=CC=C2)O1

0.769

View
C1(NCC2=CN=C(N(CC)CC)C=C2)=NC2=C(C=CC=C2)O1

0.763

View
C1(NCC2=C(N3CCCC3)N=CC=C2)=NC2=C(C=CC=C2)O1

0.751

View
C1(NCC2=C(N(C)C)N=CC=C2)=NC2C(=CC(F)=CC=2)O1

0.742

View


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