Molecule Details

CCN(C)CNc1nc2ccccc2[nH]1

Molecular Properties
SMILES:
CCN(C)CNc1nc2ccccc2[nH]1
MW: 204.14
Fraction sp3: 0.36
HBA: 3
HBD: 2
Rotatable Bonds: 4
TPSA: 43.95
cLogP: 1.88
Covalent Warhead:
Covalent Fragment:

non_ring_CH2O_acetal

het-C-het not in ring

Methylendiamines (2)

acyclic N-C-N

CN1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1

AAR-POS-d2a4d1df-20

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Oc1ccccc1CNc1nc2ccccc2[nH]1

AAR-POS-0daf6b7e-25
0.483

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FC(F)c1ccccc1CNc1nc2ccccc2[nH]1

SWA-SYN-40d44a84-5
0.439

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CS(=O)(=O)c1ccc(CNc2nc3ccccc3[nH]2)s1

JAR-KUA-672ec752-12
0.435

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O=c1[nH]cccc1CNc1nc2ccccc2[nH]1

SWA-SYN-40d44a84-4
0.433

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O=S1(=O)CC(Oc2ccccc2CNc2nc3ccccc3[nH]2)C1

MAK-UNK-1bb0b7ee-12
0.400

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c1ccc(Oc2ccccc2CNc2nc3ccccc3[nH]2)nc1

MAK-UNK-1bb0b7ee-9
0.377

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Oc1ccc(CN2CCNCC2)cc1CNc1nc2ccccc2[nH]1

MAK-UNK-1ac43cfa-1
0.361

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CS(=O)(=O)Cc1nc2ccccc2[nH]1

AAR-POS-0daf6b7e-39
0.350

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CC(O)CNCc1nc2ccccc2[nH]1

MAK-UNK-3ae66343-1
0.333

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c1ccc(C2(COc3ccccc3CNc3nc4ccccc4[nH]3)CCCC2)nc1

MAK-UNK-1bb0b7ee-5
0.330

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ClCc1ncc(NCc2nc3ccccc3[nH]2)[nH]1

MAR-TRE-87acfbcc-73
0.324

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N#CCCSCc1nc2ccccc2[nH]1

MAR-TRE-14ce9fd6-30
0.324

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CC1C(Oc2ccccc2CNc2nc3ccccc3[nH]2)CCCN1Cc1ccccc1

MAK-UNK-1bb0b7ee-15
0.320

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c1ccc(OC2CCN(Cc3ccsc3)CC2)c(CNc2nc3ccccc3[nH]2)c1

MAK-UNK-a7992eb3-12
0.319

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O=C(O)CCc1nc2ccccc2[nH]1

MAR-TRE-ebcc4ad6-45
0.317

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CC(=O)N[C@H](C(=O)NCC#CBr)[C@@H](C)Oc1ccccc1CNc1nc2ccccc2[nH]1

MAK-UNK-1bb0b7ee-14
0.309

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N#Cc1ccc(NC(=O)CSc2nc3ccccc3[nH]2)cc1

MAR-TRE-1c920f6f-65
0.300

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O=C(Nc1ccccc1Oc1ccccc1CNc1nc2ccccc2[nH]1)C1CCN(C(=O)CCl)CC1

MAK-UNK-a7992eb3-4
0.297

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CC(=O)NC(Cc1ccc(Oc2ccccc2CNc2nc3ccccc3[nH]2)cc1)C(=O)NCC#CBr

MAK-UNK-a7992eb3-25
0.295

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COc1ccc[n+](-c2nc3ccccc3[nH]2)c1CS

MAR-TRE-143fb005-37
0.293

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ClCc1n[nH]cc1NCc1nc2ccccc2[nH]1

MAR-TRE-423310b6-61
0.293

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c1ccc(CN2CCOC(COc3ccccc3CNc3nc4ccccc4[nH]3)C2)cc1

MAK-UNK-a7992eb3-19
0.293

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CCc1nc(SCc2nc3ccccc3[nH]2)c(C#N)cc1C

MAR-TRE-1c920f6f-61
0.293

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O=C(Nc1nc2ccccc2[nH]1)C(CCC1CCCCC1)c1cccc(Cl)c1

ALP-POS-3fc1724e-8
0.290

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COc1cc[n+](-c2nc3ccccc3[nH]2)c(CS)c1C

MAR-TRE-143fb005-25
0.289

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COc1cc[n+](-c2nc3ccccc3[nH]2)c(CS)c1OC

MAR-TRE-143fb005-31
0.289

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Cc1ccncc1NC(=O)Cc1nc2ccccc2[nH]1

GAB-REV-70cc3ca5-9
0.287

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Cl[Au+]=c1n(Cc2nc3ccccc3[nH]2)ccn1Cc1nc2ccccc2[nH]1

MAR-TRE-d3c2bf0e-16
0.286

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Cc1cc(-c2nc3ccccc3[nH]2)ccc1O

CAS-DEP-751a2458-2
0.286

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O=C(Cc1cc(Cl)cc(OC2CC(=O)N2)c1)Nc1nc2ccccc2[nH]1

ALP-POS-a30bcdb4-1
0.283

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Oc1ccccc1CN1CCN(c2nc3ccccc3[nH]2)CC1

SWA-SYN-40d44a84-1
0.273

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COc1cc[n+](-c2nc3ccccc3[nH]2)c(CS)c1

MAR-TRE-143fb005-30
0.273

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COc1c(OCC(F)(F)F)cc[n+](-c2nc3ccccc3[nH]2)c1CS

MAR-TRE-143fb005-20
0.271

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COCCCOc1cc[n+](-c2nc3ccccc3[nH]2)c(CS)c1OC

MAR-TRE-143fb005-28
0.271

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N#Cc1cc2c(nc1SCc1nc3ccccc3[nH]1)CCC2

MAR-TRE-14ce9fd6-40
0.267

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Oc1nc(Cc2nc3ccccc3[nH]2)c(CCl)o1

MAR-TRE-8a25d817-28
0.267

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COc1cc(C)c[n+](-c2nc3ccccc3[nH]2)c1CS

MAR-TRE-143fb005-34
0.266

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COc1cc(CS)[n+](-c2nc3ccccc3[nH]2)cc1C

MAR-TRE-143fb005-29
0.266

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O=C(CCc1nc2ccccc2[nH]1)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-66
0.265

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C=CC(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1

SAD-SAT-f0a2747f-6
0.260

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O=C(CCc1nc2ccccc2[nH]1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-41
0.259

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Cc1c(OCC(F)(F)F)cc[n+](-c2nc3ccccc3[nH]2)c1CS

MAR-TRE-143fb005-17
0.259

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O=C(C(Nc1nc2ccccc2[nH]1)c1ccccc1O)N1CCN(Cc2cccs2)CC1

MAK-UNK-b1d4dcd7-1
0.258

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Cc1c[n+](-c2nc3ccccc3[nH]2)c(CS)cc1OCC(F)(F)F

MAR-TRE-143fb005-14
0.256

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COCCCOc1cc[n+](-c2nc3ccccc3[nH]2)c(CS)c1C

MAR-TRE-143fb005-13
0.253

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COc1cccc(C(NC(=O)Cc2cccc(Cl)c2)c2nc3ccccc3[nH]2)c1

ALP-POS-ddb41b15-9
0.253

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COCCCOc1cc(CS)[n+](-c2nc3ccccc3[nH]2)cc1C

MAR-TRE-143fb005-24
0.250

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O=C1CC(Oc2cc(Cl)cc(C(CCc3ccccc3)C(=O)Nc3nc4ccccc4[nH]3)c2)N1

ALP-POS-a30bcdb4-2
0.245

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COCCCOc1cc[n+](-c2nc3ccccc3[nH]2)c(CS)c1

MAR-TRE-143fb005-19
0.241

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O=C(NC(Cc1ccc(O)cc1)c1nc2ccccc2[nH]1)c1cncnc1

MAR-TRE-9d18ae8c-20
0.236

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FC(F)(F)COc1cc[n+](-c2nc3ccccc3[nH]2)c(CS)c1

MAR-TRE-143fb005-16
0.235

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CC(=O)NCCc1c[nH]c2c(Cc3nc4ccccc4[nH]3)cc(F)cc12

GAB-REV-4a4e2ff3-3
0.234

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O=C(CCl)n1cc(-c2nc3ccccc3[nH]2)c2ccc(O)cc21

SEB-HKI-06b43755-1
0.233

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O=C1CCCCC(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)N1

COM-UCB-1ef4e90e-3
0.231

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O=C(Nc1ccccc1Sc1nc2ccccc2[nH]1)c1cncnc1

MAR-TRE-9d18ae8c-12
0.227

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CCNc1ncc(C#N)cc1CCc1cnc2ccccc2n1

GAB-REV-df64cf17-21
0.224

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CCNc1ncc(C#N)cc1CNc1nc2ccccc2o1

GAB-REV-df64cf17-15
0.221

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O=c1nc(Nc2cccnc2)[nH]c2ccccc12

SWA-SYN-59528602-1
0.221

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O=c1nc(Nc2cccnc2)[nH]c2ccccc12

IND-SYN-8bc6954a-3
0.221

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O=c1nc(Nc2cccnc2)[nH]c2ccccc12

IND-SYN-35527f5a-1
0.221

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CCC(C)N(C)C(=O)Cn1nnc2ccccc21

MAR-LAB-ca4662a6-7
0.221

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CN(CC(=O)NCc1nc2ccccc2c(=O)[nH]1)Cc1cccnc1

MAR-TRE-c8530538-92
0.220

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O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccc2c(c1)C(=O)NC2=O

COM-UCB-8c7d23dc-2
0.217

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CCNc1ncc(C#N)cc1NCc1c[nH]c2ccccc12

GAB-REV-df64cf17-18
0.216

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CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cnn2ccccc12

MAR-TRE-c8530538-86
0.213

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CCN(C)CCN(Cc1ccsc1)C(=O)Cn1nnc2ccccc21

RUT-UNI-630c5802-21
0.211

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Cc1ccc2[nH]c(SCC#N)nc2c1

MAR-TRE-1c920f6f-52
0.205

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

ANT-OPE-ab37bd51-2
0.205

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Cc1ccncc1NC(=O)CN(C)c1cc2ccccc2[nH]1

GAB-REV-70cc3ca5-7
0.205

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Cc1cc(SCC#N)nc2ccccc12

MAR-TRE-14ce9fd6-95
0.203

View
O=C(Nc1ccccc1)c1cccc2[nH]c(NCc3ccccc3O)nc12

SWA-SYN-40d44a84-3
0.202

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CCC(=O)Nc1ccc(N(C)C(=O)Cn2nnc3ccccc32)cc1

EDJ-MED-06d94977-1
0.202

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CCNC(=O)c1ccc(NCCc2nc3ccccc3c(=O)[nH]2)nc1

MAR-TRE-c8530538-16
0.202

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Cc1nc2ccc(NC(=O)CSc3ncccc3C#N)cc2[nH]1

MAR-TRE-6c5ef77a-55
0.200

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CN1CCN(C(=O)Cc2c(Cl)[nH]c3ncccc23)CC1

SID-ELM-1f105489-6
0.200

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CCOc1ncccc1C(=O)NCCc1nc2ccccc2c(=O)[nH]1

MAR-TRE-c8530538-97
0.200

View
CN(C)C/C=C/C(=O)Nc1c[nH]c2ccccc12

ANT-OPE-ab37bd51-1
0.198

View
CCNC(=O)c1ccc(NCc2nc3ccccc3c(=O)[nH]2)nc1

MAR-TRE-c8530538-26
0.196

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CSc1nc2ccccc2n1CCCC#N

MAR-TRE-a3327163-51
0.195

View
CCC(=O)NCCC(=O)N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1

JUA-UNI-b93289a4-5
0.194

View
CN(Cc1cccc(Cl)c1)C(=O)Cn1nnc2ccccc21

EDJ-MED-06d94977-2
0.193

View
CN(Cc1nc2ccccc2c(=O)[nH]1)c1nccc(-c2cccnc2)n1

MAR-TRE-c8530538-55
0.191

View
COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)C(c2ccccc2Cl)N1

AAR-POS-fca48359-6
0.191

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CC1(C)CNC(=O)c2nc(CCNc3cccnc3)[nH]c2C1

MAT-POS-ea426761-67
0.191

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COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccccc2Cl)N1

FAR-UNI-736b943a-10
0.191

View
N#Cc1ccc(CSc2nc3ccccc3c(=O)[nH]2)cc1

MAR-TRE-14ce9fd6-13
0.190

View
N#Cc1ccc(CSc2nc3ccccc3o2)c(Cl)c1

MAR-TRE-14ce9fd6-24
0.190

View
CN(C)c1ccc(N(Cc2cscn2)C(=O)Cn2nnc3ccccc32)cc1

ALP-POS-87c86d55-1
0.189

View
Cn1nc2ccccc2c1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-8190bb11-63
0.188

View
CN1CCN(C(=O)Cc2c(F)[nH]c3ncccc23)CC1

SID-ELM-1f105489-3
0.188

View
CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5
0.188

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

GAB-REV-df64cf17-16
0.187

View
CN(C)c1ccc(N(Cc2ccccc2)C(=O)Cn2nnc3ccccc32)cc1

ALP-POS-6d04362c-1
0.187

View
N#Cc1cncc(NC(=O)Cn2nnc3ccccc32)c1

BEN-DND-61647d40-2
0.187

View
CCc1nc(SCC(=O)Nc2ccccc2Cl)[nH]c(=O)c1C#N

MAR-TRE-a3327163-92
0.187

View
CC(C)C(NC(=O)c1nc2ccccc2c(=O)[nH]1)c1cccnc1

MAR-TRE-c8530538-76
0.187

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N#CCSc1nc2cc(Cl)ccc2[nH]1

MAR-TRE-6c5ef77a-54
0.187

View
O=C(NCCc1nc2ccccc2c(=O)[nH]1)C(c1cccnc1)N1CCCC1

MAR-TRE-c8530538-10
0.186

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

MAR-TRE-14ce9fd6-58
0.186

View
CN(C)CCc1c[nH]c2ccccc12

JOH-MSK-a63bdd1d-10
0.186

View
CCN(CC)CCNc1nc2ccccc2[nH]1

0.632

View
CCN(C)Cc1cccc(CNc2nc3ccccc3[nH]2)c1

0.628

View
CCCCN(C)CCNc1nc2ccccc2[nH]1

0.625

View
CN(C)CCNc1nc2ccccc2[nH]1

0.622

View
CNCCNc1nc2ccccc2[nH]1

0.611

View
CCN(C)C(=O)CNc1nc2ccccc2[nH]1

0.610

View
CN(C)CCCNc1nc2ccccc2[nH]1

0.605

View
CCN(CC)CCCNc1nc2ccccc2[nH]1

0.600

View
CN(CCNc1nc2ccccc2[nH]1)c1ccccc1

0.600

View
CCN(CC)C(C)CNc1nc2ccccc2[nH]1

0.600

View
CCN(CC)[C@H](C)CNc1nc2ccccc2[nH]1

0.600

View
CN(C)C(C)(C)CNc1nc2ccccc2[nH]1

0.590

View
CC(CNc1nc2ccccc2[nH]1)N(C)C

0.590

View
C[C@@H](CNc1nc2ccccc2[nH]1)N(C)C

0.590

View
CCN(CC)Cc1ccccc1CNc1nc2ccccc2[nH]1

0.585

View
CN(CCNc1nc2ccccc2[nH]1)Cc1ccccc1

0.585

View
CCN(CC)C(=O)CNc1nc2ccccc2[nH]1

0.585

View
CN(CCO)CCNc1nc2ccccc2[nH]1

0.585

View
CCCCCNc1nc2ccccc2[nH]1

0.579

View
CCC(CC)CNc1nc2ccccc2[nH]1

0.579

View
CCC=CCNc1nc2ccccc2[nH]1

0.579

View
CNCCCNc1nc2ccccc2[nH]1

0.579

View
CCNCCNc1nc2ccccc2[nH]1

0.579

View
CN(C)C(=O)CNc1nc2ccccc2[nH]1

0.575

View
CN(C)CCCCCCNc1nc2ccccc2[nH]1

0.575

View
CC(CCNc1nc2ccccc2[nH]1)N(C)C

0.575

View
CCCN(CCC)CCNc1nc2ccccc2[nH]1

0.575

View
CCN(CC)Cc1ccc(CNc2nc3ccccc3[nH]2)cc1

0.571

View
CCN(CCNc1nc2ccccc2[nH]1)C(C)C

0.571

View
CCS(=O)(=O)N(C)CCNc1nc2ccccc2[nH]1

0.571

View
CC(C)CNc1nc2ccccc2[nH]1

0.568

View
CC(C)(C)CNc1nc2ccccc2[nH]1

0.568

View
Cc1cccc(C)c1CNc1nc2ccccc2[nH]1

0.564

View
CCC(C)(C)CNc1nc2ccccc2[nH]1

0.564

View
CCc1ccccc1CNc1nc2ccccc2[nH]1

0.564

View
CCCNCCNc1nc2ccccc2[nH]1

0.564

View
CN(C)CC(C)(C)CNc1nc2ccccc2[nH]1

0.561

View
CN(C)c1ccc(CNc2nc3ccccc3[nH]2)cc1

0.561

View
CC(C)N(C)CCNc1nc2ccccc2[nH]1

0.561

View
CC(CNc1nc2ccccc2[nH]1)CN(C)C

0.561

View
CN(C)C1(CNc2nc3ccccc3[nH]2)CC1

0.561

View
CN(C)c1ccccc1CNc1nc2ccccc2[nH]1

0.561

View
CN(CCCNc1nc2ccccc2[nH]1)Cc1ccccc1

0.558

View
CCC(C)N(C)CCNc1nc2ccccc2[nH]1

0.558

View
CN(CCNc1nc2ccccc2[nH]1)CC(F)(F)F

0.558

View
CC(C)CCNc1nc2ccccc2[nH]1

0.553

View
CC(F)(F)CNc1nc2ccccc2[nH]1

0.553

View
CC(C)(N)CNc1nc2ccccc2[nH]1

0.553

View
COCCCNc1nc2ccccc2[nH]1

0.550

View
CC(C)N(CCNc1nc2ccccc2[nH]1)C(C)C

0.550

View
CCOCCNc1nc2ccccc2[nH]1

0.550

View
CCC(O)CNc1nc2ccccc2[nH]1

0.550

View
CCSCCNc1nc2ccccc2[nH]1

0.550

View
CCC(O)(CC)CNc1nc2ccccc2[nH]1

0.550

View
C=C(CC)CNc1nc2ccccc2[nH]1

0.550

View
CC[C@H](O)CNc1nc2ccccc2[nH]1

0.550

View
CC(F)(F)CCNc1nc2ccccc2[nH]1

0.550

View
CCNCCCNc1nc2ccccc2[nH]1

0.550

View
CCC(N)CNc1nc2ccccc2[nH]1

0.550

View
CNCC(C)CNc1nc2ccccc2[nH]1

0.550

View
CNC(C)CCNc1nc2ccccc2[nH]1

0.550

View
CCC(N)(CC)CNc1nc2ccccc2[nH]1

0.550

View
CCCCOCCCNc1nc2ccccc2[nH]1

0.548

View
CN(C)C1(CNc2nc3ccccc3[nH]2)CCCC1

0.548

View
CN(C)C(CNc1nc2ccccc2[nH]1)c1ccccc1

0.548

View
CCN1CCN(CCNc2nc3ccccc3[nH]2)CC1

0.548

View
CCCCOCCNc1nc2ccccc2[nH]1

0.548

View
CN(C)S(=O)(=O)CCNc1nc2ccccc2[nH]1

0.548

View
CN(C)C1(CNc2nc3ccccc3[nH]2)CCC1

0.548

View
CCN(C)c1ccc(CNc2nc3ccccc3[nH]2)cn1

0.543

View
c1ccc(CNc2nc3ccccc3[nH]2)cc1

0.541

View
OCCNc1nc2ccccc2[nH]1

0.541

View
NCCNc1nc2ccccc2[nH]1

0.541

View
COCCNc1nc2ccccc2[nH]1

0.538

View
CC(O)CNc1nc2ccccc2[nH]1

0.538

View
CC(C)(C)CCNc1nc2ccccc2[nH]1

0.538

View
CC(C)(O)CNc1nc2ccccc2[nH]1

0.538

View
C[C@H](O)CNc1nc2ccccc2[nH]1

0.538

View
C[C@@H](O)CNc1nc2ccccc2[nH]1

0.538

View
CSCCNc1nc2ccccc2[nH]1

0.538

View
CC(C)(F)CNc1nc2ccccc2[nH]1

0.538

View
CC(N)CNc1nc2ccccc2[nH]1

0.538

View
C[C@@H](N)CNc1nc2ccccc2[nH]1

0.538

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COCCCCNc1nc2ccccc2[nH]1

0.537

View
CCC(O)CCNc1nc2ccccc2[nH]1

0.537

View
CCC1(CNc2nc3ccccc3[nH]2)CC1

0.537

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CCCC(O)CNc1nc2ccccc2[nH]1

0.537

View
CCNC(=O)CNc1nc2ccccc2[nH]1

0.537

View
CCCC(O)CCNc1nc2ccccc2[nH]1

0.537

View
CCC(C)(O)CNc1nc2ccccc2[nH]1

0.537

View
CCC(CC)(CNc1nc2ccccc2[nH]1)OC

0.537

View
CN(C)C1(CNc2nc3ccccc3[nH]2)CCCCC1

0.535

View
CC(C)CC(CNc1nc2ccccc2[nH]1)N(C)C

0.535

View
CN(C)c1ccc(CCNc2nc3ccccc3[nH]2)cc1

0.535

View
CCC(C)(C)OCCNc1nc2ccccc2[nH]1

0.535

View
CN(CCNc1nc2ccccc2[nH]1)C1CC1

0.535

View
CN(C)C(=O)NCCNc1nc2ccccc2[nH]1

0.535

View
CN(CCNc1nc2ccccc2[nH]1)S(C)(=O)=O

0.535

View
CCCCOCCOCCNc1nc2ccccc2[nH]1

0.535

View
CN(C)c1cccc(CNc2nc3ccccc3[nH]2)n1

0.535

View

C(NC1=NC2=C(C=CC=C2)N1)(=O)C

0.764

View
C(NC1=NC2=C(C=CC=C2)N1)(=O)CC

0.742

View
C(NC1=NC2=C(C=CC=C2)N1)(=O)CCC

0.729

View
C(NC1=NC2=C(C=CC=C2)N1)(=O)CN(C)C

0.724

View
C(NC1=NC2=C(C=CC=C2)N1)(=O)CC#N

0.722

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