Molecule Details

ISA-SCH-8e98219b-1 View Submission
N=C(Nc1ccc(F)cc1)Nc1cccnc1
Molecular Properties
SMILES:
N=C(Nc1ccc(F)cc1)Nc1cccnc1
MW: 230.246
Fraction sp3: 0.0
HBA: 2
HBD: 3
Rotatable Bonds: 2
TPSA: 60.8
cLogP: 2.67947
Covalent Warhead: ✗
Covalent Fragment: ✗

imine

imine

Imine 3

O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11

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O=C(C[S+]([O-])CC(=O)Nc1cccnc1)Nc1ccc(F)cc1

MAR-TRE-7f7bb9f0-56
0.542

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O=C(Cc1ccc(F)cc1)Nc1cccnc1

MAK-UNK-a7b37c5e-5
0.518

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N=C(Nc1cccnc1)Nc1csc(Cl)c1

ISA-SCH-8e98219b-4
0.509

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O=C(CC(=O)Nc1cccnc1)Nc1cccnc1

MAR-TRE-67513f76-81
0.431

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CC(=O)C(=O)Nc1cccnc1

MAK-UNK-ca11b4f7-3
0.423

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O=C(Nc1cccnc1)N(c1ccccc1)c1ccc(F)cc1

WIL-UNI-5578df48-1
0.422

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O=C(CCl)Nc1cccnc1

MAK-UNK-ca11b4f7-1
0.415

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CCC(=O)Nc1cccnc1

JOH-IMS-62aeb97d-5
0.415

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O=S(=O)(Cc1ccc(F)cc1)Nc1cccnc1

NAU-LAT-445f63e5-2
0.410

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CCC(C(=O)Nc1cccnc1)N(c1ccc(F)cc1)S(C)(=O)=O

KEI-TRE-d5e2018a-55
0.408

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CC(C(=O)Nc1cccnc1)N(c1ccc(F)cc1)S(C)(=O)=O

KEI-TRE-d5e2018a-42
0.406

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O=C1CC(C(=O)Nc2cccnc2)CC(=O)N1

MAR-TRE-2fd8122f-27
0.400

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C=CC(=O)Nc1cccnc1

MAK-UNK-ca11b4f7-2
0.396

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O=C(Nc1cccnc1)c1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1Cl

MAR-TRE-2fd8122f-52
0.395

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O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11
0.393

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O=C(C[S+]([O-])CC(=O)Nc1cccnc1)Nc1ccc(Cl)cc1

MAR-TRE-7f7bb9f0-74
0.385

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O=C(Cc1cncnc1)Nc1cccnc1

SAD-SAT-24589cd1-4
0.383

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O=C(NC/C=C/Cl)Nc1cccnc1

MAK-UNK-d1e89583-1
0.377

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O=C(Nc1ccccc1)N(c1ccc(F)cc1)c1cccnc1

WIL-UNI-5578df48-7
0.373

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O=C(CCCBr)Nc1cccnc1

ALE-HEI-f28a35b5-14
0.373

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O=C(NCCBr)Nc1cccnc1

ALE-HEI-f28a35b5-15
0.373

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Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)Nc1cccnc1

MAR-TRE-2fd8122f-84
0.372

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CS(=O)(=O)NCN(C(=O)Nc1cccnc1)c1ccccc1

ASH-UNK-40b46b30-3
0.371

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N#Cc1ccc(NC(=O)Nc2cccnc2)cc1

ANN-UNI-26382800-3
0.371

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N#Cc1ccc(NC(=O)Nc2cccnc2)cc1

JOH-UNK-14e6adc5-2
0.371

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O=C(Nc1cccnc1)N1CCNCC1

JOH-IMS-62aeb97d-4
0.371

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O=C(Cn1cnc(-c2ccc(F)cc2)cc1=O)Nc1cccnc1

MAR-TRE-3e4e6814-66
0.368

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O=C(Nc1cccnc1)c1ccc(CNS(=O)(=O)c2ccc(F)cc2)cc1

MAR-TRE-f6f5f473-79
0.368

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CN1CCN([C@@H](CNC(=O)C(=O)Nc2cccnc2)c2ccc(F)cc2)CC1

MAR-TRE-d0525fbf-97
0.367

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O=C(Cc1ccccc1)Nc1cccnc1

SAN-PRS-52b81272-2
0.367

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O=C(Cc1ccccc1Cl)Nc1cccnc1

MAK-UNK-a7b37c5e-1
0.359

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CCc1cccc(CC(=O)Nc2cccnc2)c1O

MAK-UNK-c749d764-17
0.359

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CC(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)Nc1cccnc1

MAR-TRE-2fd8122f-67
0.359

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

JOH-IMS-62aeb97d-2
0.359

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CC(C)(C)[C@@H](N)C(=O)NCC(=O)Nc1cccnc1

MAR-TRE-67513f76-93
0.358

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O=C(CSc1cc(C(F)(F)F)cc(-c2ccc(F)cc2)n1)Nc1cccnc1

KEI-TRE-d5e2018a-62
0.358

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N=C(N)NCCc1ccc(NC(=O)Nc2cccnc2)cc1

WIL-UNI-5578df48-14
0.357

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O=C(Cc1ccc(Cl)cc1)Nc1cccnc1

MAK-UNK-a7b37c5e-4
0.355

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Cc1ccc(CC(=O)Nc2cccnc2)s1

DAR-DIA-842b4336-12
0.354

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O=C(Nc1cccnc1)NC1CCC(F)CC1

FRA-FAC-9ed5a63a-3
0.354

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O=C(Nc1cccnc1)N(c1ccccc1)c1ccccc1

WIL-UNI-5578df48-2
0.350

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O=C(COCC(=O)N1CCN(c2ccc(F)cc2)CC1)Nc1cccnc1

MAR-TRE-7f7bb9f0-58
0.350

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O=C(CC(c1ccccc1)c1ccccc1)Nc1cccnc1

AUS-ARG-7cfdce8f-11
0.349

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N#C/N=C(\Nc1ccccc1)Nc1cccnc1

SWA-SYN-59528602-3
0.349

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O=C(CC1CCC(F)CC1)Nc1cccnc1

FRA-FAC-9ed5a63a-2
0.348

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O=C(C[C@H]1CC[C@@H](F)CC1)Nc1cccnc1

MED-UNK-e6e8ef8a-2
0.348

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O=C(Nc1cccnc1)N1CCN(S(=O)(=O)F)CC1

SAD-SAT-2fd372d1-7
0.348

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O=C(Cc1ccccc1C(=O)O)Nc1cccnc1

MAK-UNK-a7b37c5e-2
0.348

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O=C(Nc1cccnc1)N(Cc1ccccc1)c1ccccc1

WIL-UNI-5578df48-3
0.348

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NC(=O)NC(=O)Cc1ccc(NC(=O)Nc2cccnc2)cc1

WIL-UNI-5578df48-15
0.348

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N=C(N)CCCN(C(=O)Nc1cccnc1)c1ccccc1

EMI-TUK-a58865cc-7
0.347

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CC(=O)NC(CC(=O)Nc1cccnc1)c1ccc(F)cc1F

MAR-TRE-2fd8122f-45
0.347

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O=C(CNC(=O)C(=O)Nc1ccc(F)c(Cl)c1)Nc1cccnc1

WIL-UNI-1faa9b10-8
0.347

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O=C(Nc1cccnc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1

MAR-TRE-04c86cea-35
0.346

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COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccc(F)cc2)cc1

MAR-TRE-d0525fbf-92
0.346

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COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccc(F)cc2)cc1

KEI-TRE-d5e2018a-95
0.346

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O=C(Nc1cccnc1)Nc1ccsc1

DAR-DIA-842b4336-1
0.344

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O=C(Nc1cccnc1)Oc1ccccc1

SAN-PRS-52b81272-3
0.344

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O=C(Nc1cccnc1)Nc1ccncc1Cl

MAK-UNK-d1e89583-4
0.344

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O=C(Cc1ccsc1)Nc1cccnc1

DAR-DIA-842b4336-10
0.344

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C[C@@H](N)[C@@H](C)C(=O)NCC(=O)Nc1cccnc1

MAR-TRE-7f7bb9f0-49
0.343

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Cc1cccc(CC(=O)Nc2cccnc2)c1O

MAK-UNK-c749d764-27
0.343

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COc1ccc(NC(=O)C[S+]([O-])CC(=O)Nc2cccnc2)cc1

MAR-TRE-7f7bb9f0-90
0.343

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O=C(Nc1cccnc1)Nc1ccccc1CS(=O)(=O)F

JIA-UNI-12b1f9ae-1
0.343

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CCC(C(=O)Nc1cccnc1)N(c1ccccc1F)S(C)(=O)=O

KEI-TRE-d5e2018a-43
0.342

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O=C(Nc1cccnc1)[C@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(F)cc1

MAR-TRE-4b834d9a-42
0.342

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O=C(Nc1cccnc1)C1CC(O)CN1S(=O)(=O)c1ccc(F)cc1

MAR-TRE-2fd8122f-10
0.342

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O=C(Nc1cccnc1)Nc1cc(Cl)cc(Cl)c1

WAR-XCH-eb7b662f-3
0.339

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O=C(Cc1cncc(Cl)c1)Nc1cccnc1

DAR-DIA-23aa0b97-16
0.338

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O=C(Nc1cccnc1)c1cc(C(=O)Nc2cccnc2)cc([N+](=O)[O-])c1

KEI-TRE-d5e2018a-90
0.338

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O=C(Nc1cccnc1)OC1CCCCCC1

JOH-IMS-62aeb97d-1
0.338

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O=C(Nc1cccnc1)Nc1ccsc1Cl

MAK-UNK-d1e89583-2
0.338

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Cc1ncccc1NC(=O)Nc1ccc(F)cc1

CAS-DEP-751a2458-6
0.338

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O=C(CC1CCCCC1)Nc1cccnc1

AAR-POS-d2a4d1df-13
0.338

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O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9
0.338

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O=C(CC1CCCCC1)Nc1cccnc1

FRA-FAC-9ed5a63a-1
0.338

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O=C(NCc1sccc1Cl)Nc1cccnc1

MAK-UNK-d1e89583-5
0.338

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O=C(Nc1cccnc1)Nc1cccc2c1C2

SAD-SAT-cefd50cc-1
0.338

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COC(=O)CC(NC(C)=O)C(=O)Nc1cccnc1

MAR-TRE-2fd8122f-79
0.338

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O=C(O)CCCN(C(=O)Nc1cccnc1)c1ccccc1

EMI-TUK-a58865cc-5
0.338

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O=C(Cc1cccc(C2CC2)c1O)Nc1cccnc1

MAK-UNK-c749d764-13
0.338

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CC(C(=O)Nc1cccnc1)N(c1cccc(F)c1)S(C)(=O)=O

KEI-TRE-d5e2018a-25
0.338

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O=C(Nc1cccnc1)Nc1cccc(F)c1-c1cccc(=O)[nH]1

HUB-UNK-9845d277-14
0.338

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CC(C)Nc1cccnc1

MAK-UNK-2c1752f0-4
0.333

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O=C(NCc1cscc1Cl)Nc1cccnc1

MAK-UNK-d1e89583-3
0.333

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CS(=O)(=O)NCC(C(=O)Nc1cccnc1)c1ccccc1

DRE-WAB-ae4a693c-1
0.333

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CS(=O)(=O)NCC(C(=O)Nc1cccnc1)c1ccccc1

PET-SGC-d0156db4-1
0.333

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CC1(CC(=O)Nc2cccnc2)CCCCC1

MED-UNK-e6e8ef8a-6
0.333

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CC(=O)N1CCN(CNC(=N)Nc2ccc(F)cc2)CC1

ISA-SCH-8e98219b-2
0.333

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NS(=O)(=O)c1cnn(CC(=O)Nc2cccnc2)c1

MAR-TRE-2fd8122f-78
0.333

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CS(=O)(=O)NCC(C(=O)Nc1cccnc1)c1ccccc1

PET-SGC-b0f8bd49-1
0.333

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C[C@H](C(=O)Nc1cccnc1)C1CCCCC1

MED-UNK-e6e8ef8a-1
0.333

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O=C(C[C@H]1CCCC[C@H]1O)Nc1cccnc1

MED-UNK-e6e8ef8a-5
0.333

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O=C(Nc1cccnc1)[C@@H](O)C1CCCCC1

MED-UNK-e6e8ef8a-7
0.333

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CC(=O)NCCc1c[nH]c2c(NC(=O)Nc3cccnc3)cc(F)cc12

ASH-UNK-40b46b30-7
0.333

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O=C(Nc1cccnc1)Nc1cncc(Cl)c1

DAR-DIA-23aa0b97-15
0.333

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CS(=O)(=O)NC[C@H](C(=O)Nc1cccnc1)c1ccccc1

BEN-DND-362d364a-12
0.333

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Cc1nnc(CC(=O)Nc2cccnc2)s1

ALE-HEI-f28a35b5-5
0.333

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O=C(Cc1cccc(Cl)c1)Nc1cccnc1

EDG-MED-0da5ad92-2
0.333

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Nn1c(Cc2ccc(NC(=O)Nc3cccnc3)cc2)n[nH]c1=O

WIL-UNI-5578df48-18
0.333

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Discussion:

Contributor: Isabel Rozas, School of Chemistry, Trinity College Dublin, Ireland - Mon, 23 Mar 2020 10:22:19 +0000