Molecule Details

MAK-UNK-b2c98f02-1 View Submission
O=C(CC1CCCCC1)Nc1cccnc1S(=O)(=O)NCCc1ccccc1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
O=C(CC1CCCCC1)Nc1cccnc1S(=O)(=O)NCCc1ccccc1
MW: 401.532
Fraction sp3: 0.43
HBA: 4
HBD: 2
Rotatable Bonds: 8
TPSA: 88.16
cLogP: 3.5115
Covalent Warhead: ✗
Covalent Fragment: ✗

Hetero_hetero

O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9

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CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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O=C(CC1CCCCC1)Nc1cnccc1S(=O)(=O)NCCc1ccccc1

MAK-UNK-b2c98f02-2
0.628

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O=C(CC1CCCCC1)Nc1ccc(S(=O)(=O)NCCc2ccccc2)nc1

MAK-UNK-b2c98f02-3
0.593

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O=C(CC1CCCCC1)Nc1cncc(S(=O)(=O)NCCc2ccccc2)c1

MAK-UNK-b2c98f02-4
0.556

View
O=C(CC1CCCCC1)Nc1cccnc1F

SID-ELM-8b394441-2
0.475

View
O=C(CC1CCCCC1)Nc1cccnc1Cl

SID-ELM-8b394441-4
0.475

View
O=C(CC1CCC(S(=O)(=O)NCCc2ccccc2)CC1)Nc1cccnc1

MAK-UNK-b2c98f02-9
0.423

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O=C(CC1CCCCC1)Nc1cccnc1-c1cc2ccccc2o1

MED-UNK-e6e8ef8a-8
0.421

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Cc1ccncc1NC(=O)CC1CCCCC1

TRY-UNI-714a760b-10
0.410

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Cc1ccncc1NC(=O)CC1CCCCC1

ALE-HEI-f28a35b5-6
0.410

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Cc1ccncc1NC(=O)CC1CCCCC1

EDG-MED-0da5ad92-4
0.410

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O=C(CC1CCCCC1)Nc1cncc2ncccc12

SID-ELM-2583a2cd-21
0.407

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O=C(CC1CCCCC1S(=O)(=O)NCCc1ccccc1)Nc1cccnc1

MAK-UNK-b2c98f02-7
0.400

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O=C(CC1CCCC(S(=O)(=O)NCCc2ccccc2)C1)Nc1cccnc1

MAK-UNK-b2c98f02-8
0.398

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O=C(O)c1cc(CC2CCCCC2)ccc1NS(=O)(=O)NCCc1ccccc1

MAK-UNK-194150d3-11
0.396

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O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9
0.386

View
O=C(CC1CCCCC1)Nc1cccnc1

FRA-FAC-9ed5a63a-1
0.386

View
O=C(CC1CCCCC1)Nc1cccnc1

AAR-POS-d2a4d1df-13
0.386

View
O=C(CC1CCCCC1)Nc1cnccc1CO

CHA-KIN-ceadbd93-2
0.384

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O=C(Nc1cccnc1)C(C1CCCCC1)S(=O)(=O)NCCc1ccccc1

MAK-UNK-b2c98f02-5
0.380

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CNc1cnc(F)c(NC(=O)CC2CCCCC2)c1

SID-ELM-b654bfa2-8
0.371

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O=C(CC1CCCCC1)Nc1cncc2ncncc12

SID-ELM-2583a2cd-13
0.370

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O=C(CC1CCCCC1)Nc1c(F)ncc2ncccc12

SID-ELM-b654bfa2-10
0.368

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Cc1c(N)cncc1NC(=O)CC1CCCCC1

TRY-UNI-714a760b-1
0.368

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Nc1cnc(F)c(NC(=O)CC2CCCCC2)c1

SID-ELM-b654bfa2-21
0.368

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CNc1cnc(Cl)c(NC(=O)CC2CCCCC2)c1

SID-ELM-8b394441-17
0.367

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CN(C)c1cnc(F)c(NC(=O)CC2CCCCC2)c1

SID-ELM-b654bfa2-9
0.367

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O=C(CC1CCCCC1)Nc1cncn2nccc12

SID-ELM-2583a2cd-4
0.366

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O=C(CC1(S(=O)(=O)NCCc2ccccc2)CCCCC1)Nc1cccnc1

MAK-UNK-b2c98f02-6
0.364

View
Nc1cnc(Cl)c(NC(=O)CC2CCCCC2)c1

SID-ELM-8b394441-16
0.364

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CN(C)c1cnc(Cl)c(NC(=O)CC2CCCCC2)c1

SID-ELM-8b394441-18
0.363

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O=C(CC1CCCCC1)Nc1cncc2nccnc12

SID-ELM-2583a2cd-3
0.359

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O=C(CC1CCCCC1)Nc1cncc2[nH]ccc12

SID-ELM-2583a2cd-1
0.359

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O=C(CC1CCCCC1)Nc1c(Cl)ncc2ncccc12

SID-ELM-8b394441-20
0.354

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O=C(CC1CCCCC1)Nc1cnccc1CCNC(=O)NC1CCCCC1

DAR-DIA-03336633-5
0.353

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O=C(CC1CCCCC1)Nc1cnccc1CNC(=O)NCO

CHA-KIN-ceadbd93-6
0.351

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O=C(CCl)Nc1nc2c(S(=O)(=O)NCCc3ccccc3)cccc2s1

DUN-NEW-f8ce3686-23
0.343

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O=C(CC1CCCCC1)Nc1cncc2[nH]cnc12

SID-ELM-2583a2cd-18
0.340

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CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1
0.333

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CN(C)c1cncc(NC(=O)CC2CCCCC2)c1

SID-ELM-2583a2cd-15
0.333

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O=C(CC1CCCCC1)Nc1c(Cl)ncn2nccc12

SID-ELM-8b394441-22
0.330

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O=C(CC1CCCCC1)Nc1cncc2[nH]ncc12

SID-ELM-2583a2cd-12
0.330

View
O=C(Cc1ccccc1)Nc1cccnc1Cl

MAK-UNK-a7b37c5e-3
0.329

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O=S(=O)(NCCc1ccccc1)c1cscc1CN1CCC(O)CC1

MAK-UNK-31051d4e-3
0.327

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O=S(=O)(NCCc1ccccc1)c1cc(CN2CCC(O)CC2)cs1

MAK-UNK-31051d4e-2
0.327

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CNc1cncc(NC(=O)CC2CCCCC2)c1

SID-ELM-2583a2cd-19
0.326

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O=C(Cc1ccccc1)Nc1cccnc1CNC(=O)NC1CC1

SIM-DEM-1d7050d3-1
0.323

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O=C(Cc1ccccc1)Nc1cnccc1CCNC(=O)NC1CCCCC1

DAR-DIA-03336633-7
0.321

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O=C(CC1CCCCC1)Nc1c(F)ncn2nccc12

SID-ELM-b654bfa2-12
0.320

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O=C(CC1CCCCC1)Nc1c(Cl)ncc2nccn12

SID-ELM-8b394441-23
0.320

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NS(=O)(=O)c1ccc(Br)c(S(=O)(=O)NCCc2ccccc2)c1

MAK-UNK-07311286-2
0.319

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NS(=O)(=O)c1ccc(Br)cc1S(=O)(=O)NCCc1ccccc1

MAK-UNK-07311286-1
0.319

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Nc1cncc(NC(=O)CC2CCCCC2)c1

SID-ELM-2583a2cd-16
0.318

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O=S(=O)(NCCc1ccccc1)c1ccoc1

MIH-UNI-6b9ca91a-6
0.318

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O=S(=O)(NCCc1ccccc1)c1sccc1CN1CCC(O)CC1

MAK-UNK-31051d4e-1
0.317

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O=C(CC1CCCCC1)Nc1cncc2nccn12

SID-ELM-2583a2cd-2
0.316

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N=C(N)CCS(=O)(=O)NCCc1ccccc1

MAK-UNK-27459e11-1
0.313

View
N=C(N)S(=O)(=O)NCCc1ccccc1

MAK-UNK-27459e11-4
0.312

View
O=C(CC1CCCCC1)Nc1c(F)ncc2nccn12

SID-ELM-b654bfa2-13
0.312

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CC(C(=N)N)S(=O)(=O)NCCc1ccccc1

MAK-UNK-27459e11-2
0.310

View
O=C(CC1CCCCC1)Nc1c(F)ncc2nccnc12

SID-ELM-b654bfa2-15
0.309

View
O=C(CC1CCCCC1)Nc1c(Cl)ncc2nccnc12

SID-ELM-8b394441-26
0.309

View
O=C(CC1CCCCC1)Nc1c(F)ncc2[nH]ccc12

SID-ELM-b654bfa2-11
0.309

View
O=C(CC1CCCCC1)Nc1c(Cl)ncc2[nH]ccc12

SID-ELM-8b394441-21
0.309

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O=S(=O)(NCCc1ccccc1)N1CCc2nncn2-c2cc(CC3CCCCC3)ccc21

MAK-UNK-194150d3-14
0.305

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N=C(N)CS(=O)(=O)NCCc1ccccc1

MAK-UNK-27459e11-3
0.301

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CC(=O)NCCc1ccccc1

ANT-DIA-b7f58f21-4
0.299

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O=C(CC1CCCCC1)Nc1c(F)ncc2[nH]cnc12

SID-ELM-b654bfa2-20
0.296

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O=C(CC1CCCCC1)Nc1c(Cl)ncc2[nH]ncc12

SID-ELM-8b394441-25
0.296

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CC(C)NC(=O)Cn1c(=O)n(CCc2ccccc2)c(=O)c2ncccc21

MAR-TRE-74c6519b-65
0.295

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Cc1ncccc1NC(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-14
0.293

View
O=C(CC1CCCCC1)Nc1c(Cl)ncc2ncncc12

SID-ELM-8b394441-19
0.293

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O=C(CC1CCCCC1)Nc1c(Cl)ncc2[nH]cnc12

SID-ELM-8b394441-24
0.293

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O=C(CC1CCCCC1)Nc1c(F)ncc2[nH]ncc12

SID-ELM-b654bfa2-14
0.293

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O=C(CC1CCCCC1)Nc1c(F)ncc2ncncc12

SID-ELM-b654bfa2-16
0.293

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O=C(Cc1ccccc1)Nc1c[nH]c2nccc(NC(=O)C3CCCCC3)c12

DAR-DIA-03336633-14
0.292

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O=C(Cc1ccccc1)Nc1c[nH]c2nccc(NC(=O)NC3CCCCC3)c12

DAR-DIA-03336633-13
0.290

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O=C(Cn1c(=O)c2cc(C3CC3)nn2c2ncccc21)NCCc1ccccc1

MAR-TRE-04c86cea-27
0.289

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Cc1ccncc1NC(=O)Cc1ccccc1

TRY-UNI-714a760b-5
0.281

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CC(=O)NC(Cc1ccc(O)cc1S(=O)(=O)NCCc1ccccc1)C(=O)NCC#CBr

MAK-UNK-c44f4be0-2
0.281

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CC(=O)NC(Cc1ccc(O)c(S(=O)(=O)NCCc2ccccc2)c1)C(=O)NCC#CBr

MAK-UNK-c44f4be0-1
0.281

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Cc1nnc(CN2CCC(S(=O)(=O)NCCc3ccccc3)=C(F)C2)s1

MAK-UNK-8145c7a0-5
0.280

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Cc1cc2c(=O)n(CC(=O)NCCc3ccccc3)c3cccnc3n2n1

MAR-TRE-74c6519b-60
0.279

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O=C(COc1ccccc1)NCCc1ccccc1

ALE-UNK-fca05062-4
0.279

View
O=C(Cn1c(=O)c(=O)n(Cc2ccccc2)c2ncccc21)NC1CCCCC1

MAR-TRE-f6f5f473-89
0.278

View
Cc1c(N)cncc1NC(=O)Cc1ccccc1

TRY-UNI-714a760b-2
0.275

View
O=S(=O)(NCCc1ccccc1)C(Cc1cccc(F)c1)Cc1ccco1

SUG-SAT-4be79373-2
0.275

View
Cc1ccc(NS(=O)(=O)NCCc2ccccc2)c([N+](=O)[O-])c1

MAK-UNK-194150d3-1
0.273

View
O=C(CC1CCC(F)CC1)Nc1cccnc1

FRA-FAC-9ed5a63a-2
0.272

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C[C@H]1CC[C@H](CC(=O)Nc2cccnc2)CC1

MED-UNK-e6e8ef8a-3
0.272

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

MED-UNK-e6e8ef8a-2
0.272

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CC(=O)Nc1cnccc1Cc1ccc(CCNC(=O)NC2CCCCC2)c(NC(=O)CCc2ccccc2)c1

MAK-UNK-f2409524-35
0.271

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O=S(=O)(NCCc1ccccc1)C1CN(Cc2ccsc2)CCC1O

MAK-UNK-31051d4e-6
0.271

View
O=S(=O)(NCCc1ccccc1)C1CC(O)CCN1Cc1ccsc1

MAK-UNK-31051d4e-5
0.271

View
Cc1ccncc1NC(=O)CC1CCCNC1

EDG-MED-0da5ad92-9
0.271

View
Cc1nnc(CN2CCC=C(F)C2S(=O)(=O)NCCc2ccccc2)s1

MAK-UNK-8145c7a0-4
0.270

View
O=C(CC1C[C@@H]2CC[C@@H](C1)N2)Nc1cccnc1-n1cncn1

MAR-TRE-3e4e6814-53
0.269

View
O=S(=O)(NCCc1ccccc1)C(c1ccsc1)N1CCC(O)CC1

MAK-UNK-31051d4e-4
0.269

View
O=C(Cn1c(=O)n(-c2ccccc2)c2ncccc21)NCC1CCCCC1

MAR-TRE-f6f5f473-53
0.269

View
O=C(CCN1C(=O)c2ccccc2C1=O)Nc1cccnc1NC1CCCCC1

MAR-TRE-f6f5f473-35
0.269

View
O=C(Cc1ccccc1)Nc1cnccc1CCNC(=O)N1CCCCC1

DAR-DIA-03336633-9
0.269

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Discussion:

Contributor: Maksym Voznyy - Fri, 27 Mar 2020 01:53:25 +0000