Molecule Details

DOU-UNK-b5326f8f-4 View Submission
CC(=O)N1CCN(C(O)c2cccs2)C2CC(=O)N(c3cnccc3C)C21
Molecular Properties
SMILES:
CC(=O)N1CCN(C(O)c2cccs2)C2CC(=O)N(c3cnccc3C)C21
MW: 386.477
Fraction sp3: 0.42
HBA: 6
HBD: 1
Rotatable Bonds: 3
TPSA: 76.98
cLogP: 1.73812
Covalent Warhead: ✗
Covalent Fragment: ✔️

non_ring_acetal

CC(=O)NCCc1c[nH]c2ccc(F)cc12

AAR-POS-d2a4d1df-2

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O=C(CCl)NNC(=O)c1cc2c(s1)CCCC2

AAR-POS-d2a4d1df-26

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Cc1cc(CN(C)C(=O)NC2CC2)no1

AAR-POS-d2a4d1df-9

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OC1CCN(Cc2ccsc2)CC1

AAR-POS-d2a4d1df-7

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1

MED-COV-4280ac29-15

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CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8

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

AAR-POS-d2a4d1df-20

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O=C(CCl)N1Cc2ccccc2C(c2ccccc2)C1

AAR-POS-0daf6b7e-14

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CC(=O)N1CCN(Cc2cccs2)C2CC(=O)N(c3cnccc3C)C21

DOU-UNK-b5326f8f-8
0.581

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CC(=O)N1C(CNS(=O)(=O)c2ccc(C)cc2)CN(C(O)c2cccs2)C2CC(=O)N(c3cnccc3C)C21

DOU-UNK-b5326f8f-5
0.536

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CC(=O)N1C(c2cccc(N3CCCC3=O)c2)CN(C(O)c2cccs2)C2CC(=O)N(c3cnccc3C)C21

DOU-UNK-b5326f8f-7
0.526

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CC(=O)N1CCN(C(C(=O)Nc2cnccc2C)c2cccs2)CC1

MAK-UNK-902cc841-15
0.314

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CC(=O)N1CCN(C(O)c2cccs2)CC1c1cccc(N2CCCC2=O)c1

DOU-UNK-b5326f8f-9
0.289

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CCNc1ncc(C)cc1C1CC(=O)N(c2cnccc2C)C2C1OC(N[S](=O)=O)CN2C(=O)CCl

SEL-UNI-cd366922-4
0.288

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CC(=O)Nc1cnccc1C(c1cccs1)N1CCN(C(C)=O)CC1

MAK-UNK-902cc841-16
0.282

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CC(=O)N1CCN(C(O)c2cccs2)CC1CNS(=O)(=O)c1ccc(C)cc1

DOU-UNK-b5326f8f-6
0.279

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Cc1ccncc1N1C(=O)CCN(CC(N)=O)C1=O

KIM-UNI-60f168f5-4
0.278

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Cc1ccncc1N1C(=O)CCN(CCC(N)=O)C1=O

KIM-UNI-60f168f5-6
0.276

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CS(=O)(=O)NC[C@@H](C(=O)N1CCc2ccncc21)c1cccs1

DAN-RED-da448e80-18
0.275

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Cc1ccncc1N1C(=O)CC(c2cccc(Cl)c2)C1=O

VLA-UCB-1dbca3b4-4
0.272

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Cc1ccncc1-n1c2c(ccc1=O)N(CC(N)=O)CCC2

KIM-UNI-60f168f5-8
0.271

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Cc1ccncc1N1C(=O)CCNC1=O

KIM-UNI-60f168f5-2
0.270

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CS(=O)(=O)NC[C@@H](C(=O)N1CCCc2ccncc21)c1cccs1

DAN-RED-da448e80-19
0.268

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CS(=O)(=O)NC[C@@H](C(=O)N1CCOc2ccncc21)c1cccs1

DAN-RED-da448e80-20
0.268

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Cc1ccncc1-n1c2c(ccc1=O)N(CCC(N)=O)CCC2

KIM-UNI-60f168f5-10
0.266

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Cc1ccncc1N1C(=O)CCN(CC(=N)N)C1=O

KIM-UNI-60f168f5-3
0.265

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Cc1ccncc1N1C(=O)C(c2cccc(C#N)c2)CCN1C(=O)CCl

MIC-UNK-e8a42ca9-1
0.265

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Cc1ccncc1N1C(=O)CCN(CCC(=N)N)C1=O

KIM-UNI-60f168f5-5
0.263

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Cc1ccncc1-n1c2c(ccc1=O)N(CC(=N)N)CCC2

KIM-UNI-60f168f5-7
0.259

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Cc1ccncc1NC(=O)[C@H](CNS(C)(=O)=O)c1cccs1

DAN-RED-da448e80-17
0.257

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Cc1ccncc1N1CCC(c2cccc(Cl)c2)C1=O

EDJ-MED-e66f2cc5-1
0.257

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CC(=O)N1CCNC2NC(=O)N(c3cccnc3)C21

NIM-UNI-36e12f95-1
0.255

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Cc1ccncc1N1C(=O)NC[C@@H](c2cccc(Cl)c2)C1=O

PET-UNK-eda34f30-1
0.255

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Cc1ccncc1-n1c2c(ccc1=O)N(CCC(=N)N)CCC2

KIM-UNI-60f168f5-9
0.255

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CC(=O)N1CCN(C(C(=O)Nc2cnccc2C)c2ccsc2)CC1

MAK-UNK-902cc841-17
0.250

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Cc1ccncc1N1C(=O)CCN(c2cccc(Cl)c2)C1=O

PET-UNK-5eca9d1d-3
0.250

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CC(=O)N1CCN(Cc2ccccc2)C2NC(=O)N(c3cccnc3)C21

NIM-UNI-36e12f95-2
0.248

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Cc1ccncc1N1CCN(c2cccc(Cl)c2)C1=O

JAG-UCB-cedd89ab-1
0.245

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Cc1ccncc1N1C(=O)Cc2ccc(NC(=O)c3ncnc4[nH]ccc34)cc21

VLA-UCB-00f2c2b3-6
0.244

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C=CC(=O)NC1CN(c2cc(C)cc(F)c2)C(=O)N(c2cnccc2C)C1

AGN-NEW-63f62ae9-2
0.243

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C=CC(=O)NC1CN(c2cc(C)cc(Cl)c2)C(=O)N(c2cnccc2C)C1

AGN-NEW-63f62ae9-1
0.243

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Cc1ccncc1-n1c(=O)ccc2cc(C3CC3)c(S(N)(=O)=O)cc21

STE-UNK-4e3fa4d2-1
0.243

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Cc1ccncc1NC(=O)c1csc(CCN)n1

MAR-TRE-67513f76-68
0.243

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CC(=O)N1CCN(C(C)C(=O)Nc2cnccc2C)CC1

BEN-DND-6de5dfa0-10
0.242

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Cc1ccncc1C1C(=O)N(c2cccc(C#N)c2)CCN1C(=O)CCl

MIC-UNK-df342a3f-2
0.241

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CCN1C[C@@H](c2cccc(Cl)c2)C(=O)N(c2cnccc2C)C1=O

PET-UNK-7a31b064-4
0.241

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CC(=O)N1CCC(N(C(=O)Cc2cnccc2C)c2ccccc2)CC1

NAU-LAT-3f5f3993-3
0.241

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Cc1ccncc1-n1c(=O)[nH]cc(-c2cccc(Cl)c2)c1=O

PET-UNK-5eca9d1d-1
0.241

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CC(=O)N1CCC(NC(=O)Nc2cnccc2C)CC1

NAU-LAT-3f5f3993-2
0.240

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Cc1ccncc1N1C(=O)C(c2cccc(C#N)c2)CN1C(=O)CCl

MIC-UNK-e8a42ca9-2
0.239

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Cc1ccncc1NC(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-7264f48c-5
0.239

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Cc1ccncc1N1C(=O)C=C(c2cccc(Cl)c2)C1=O

VLA-UCB-00f2c2b3-5
0.238

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Cc1ccncc1N1C(=O)[C@H](c2cccc(Cl)c2)CN(C)C1=O

PET-UNK-7a31b064-3
0.236

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Cc1ccncc1NC(=O)CN1CCN(C)C(=O)C1

BEN-DND-6de5dfa0-5
0.235

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Cc1ccncc1NC(=O)[C@@H]1CC(=O)N(C)[C@@H]1c1cccc(Cl)c1

MAR-TRE-4b834d9a-26
0.235

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Cc1ccncc1NC(=O)[C@@H](c1ccsc1)N1CCC(O)CC1

MIH-UNI-6b9ca91a-2
0.234

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Cc1ccncc1N1CCC(c2cccc(Cl)c2)S1(=O)=O

EDJ-MED-49816e9b-4
0.234

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Cc1ccncc1-n1ccnc1C

IND-SYN-2c708b29-1
0.233

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CC(=O)N1CCN(CNC(=O)c2cnccc2C)CC1

BEN-DND-6de5dfa0-26
0.232

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Cc1ccncc1NC(=O)[C@H]1C[C@](O)(C#N)C1

MAT-POS-590ac91e-26
0.232

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Cc1ccncc1NC(=O)C(CN1CCC(O)CC1)c1ccccc1

SAM-UNK-2684b532-10
0.232

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Cc1ccncc1NCC(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-7264f48c-6
0.230

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Cc1ccncc1NC(=O)N1CCN(C)CC1

ALE-HEI-f28a35b5-17
0.229

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Cc1ccncc1NC(=O)N1CCN(C)CC1

SCO-VAN-260d9628-1
0.229

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Cc1ccncc1NC(=O)CN1CCN(C)CC1=O

BEN-DND-22e6b372-2
0.229

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CC(=O)N1CCC(N(C(=O)Nc2cnccc2C)c2ccccc2)CC1

NAU-LAT-3f5f3993-1
0.227

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Cc1nnc(C(C(=O)Nc2cnccc2C)N2CCC=C(F)C2)s1

TRY-UNI-9f475305-4
0.226

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CCc1cc(CC(=O)Nc2cnccc2C)cc(OC2CC(=O)N2)c1

RAL-THA-901e9a10-6
0.226

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C=C(C(=O)CN1CCN(C(C)=O)CC1)c1cnccc1C

BEN-DND-6de5dfa0-27
0.225

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Cc1ccncc1-n1cc(C#N)cc(-c2cccc(Cl)c2)c1=O

ADA-UCB-6c2cb422-5
0.225

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C=CC(=O)Nc1cnccc1C

MAK-UNK-6ca90168-27
0.225

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Cc1ccncc1-n1c(=O)ccn(-c2cccc(Cl)c2)c1=O

PET-UNK-5eca9d1d-2
0.224

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CC(=O)N1CCN(CC(=O)Nc2cnccc2C)C(=O)C1

BEN-DND-22e6b372-1
0.224

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Cc1ccncc1-n1c(=O)c(-c2cccc(Cl)c2)cn(C)c1=O

PET-UNK-94460c07-3
0.224

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Cc1ccncc1NC(=O)CC(c1ccsc1)N1CCC(O)CC1

PET-SGC-a8a902d9-1
0.224

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CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8
0.224

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CC(=O)Nc1cnccc1C

AAR-POS-d2a4d1df-3
0.224

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Cc1ccncc1Cn1ccccc1=O

JAN-GHE-d851b096-6
0.223

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C[C@@H](NC(=O)C[C@H]1Sc2ncccc2N(C)C1=O)c1cccnc1

MAR-TRE-d0525fbf-74
0.222

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Cc1ccncc1NS(=O)(=O)/C=C/NC(=O)c1cccs1

AGN-NEW-9315dc74-5
0.222

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Cc1ccncc1NS(=O)(=O)/C=C/NC(=O)c1cccs1

AGN-NEW-95323f67-1
0.222

View
Cc1ccncc1NC(=O)C(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-7264f48c-4
0.221

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CC(=O)N1CCN(C(CCNS(C)(=O)=O)C(=O)Nc2cnccc2C)CC1

NAU-LAT-3f5f3993-10
0.221

View
CC(=O)N[C@@H](C)C(=O)Nc1cnccc1C

MAT-POS-590ac91e-13
0.221

View
CC(=O)N1CCN(C(C(=O)Nc2cnccc2C)c2cccc(Cl)c2)CC1

VLA-UCB-05e51b3f-2
0.219

View
CC(=O)N1CCN(C(C(=O)Nc2cnccc2C)c2cccc(Cl)c2)CC1

NAU-LAT-a5c7d7cb-3
0.219

View
CC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

EDJ-MED-3c65e9ce-1
0.218

View
Cc1ccncc1NC(=O)CC1(C#N)CCC1

MAT-POS-590ac91e-15
0.218

View
CC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-93268d01-8
0.218

View
Cc1ccncc1NC(=O)CC(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-7264f48c-3
0.217

View
CC(=O)NC1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-6de5dfa0-14
0.217

View
COc1ccccc1[C@@H]1CN(c2cccc(Cl)c2)C(=O)N(c2cnccc2C)C1

ADA-UCB-6c2cb422-7
0.217

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CNC(=O)CN1CCN(C)CC1C(=O)Nc1cnccc1C

SIM-DEM-4fb93ec7-1
0.216

View
COc1cc(Cl)cc(-c2cc(=O)n(-c3cnccc3C)cc2-c2ccccc2C#N)c1

DAR-DIA-d6e5861b-10
0.216

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CC(=O)N1CCN(C/C=C/c2cnccc2C)CC1

BEN-DND-6de5dfa0-25
0.216

View
Cc1ccncc1NC(=O)CN1CCC(C)CC1

EDJ-MED-3c65e9ce-4
0.216

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CC(=O)N1CCN(C(C(=O)Nc2cccc(N3CCCC3=O)c2)c2cccs2)CC1

MAK-UNK-902cc841-3
0.216

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Cc1ccncc1NC(=O)C1(n2cccn2)CCNCC1

MAR-TRE-67513f76-79
0.215

View
Cc1ccncc1NC(=O)CC1(CO)CC1

MAT-POS-590ac91e-6
0.214

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CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1

TAT-ENA-80bfd3e5-47
0.214

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Cc1ccncc1NC(=O)Cc1ccc(Cl)c(OC2CC(=O)N2)c1

RAL-THA-901e9a10-8
0.214

View
Cc1ccncc1NC(=O)C(C)c1cc(Cl)cc(OC2CC(=O)N2)c1

TRY-UNI-2eddb1ff-8
0.214

View
Cc1ccncc1NC(O)Cc1sccc1CN1CCC(O)CC1

SEB-EST-28768d06-1
0.214

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CC(=O)N1CCN(CC(=O)N(C)c2cnccc2C)CC1

BEN-DND-6de5dfa0-17
0.214

View
Cc1ccncc1NC(=O)C(C#N)CC1CC1

MAT-POS-590ac91e-14
0.214

View
Cc1ccncc1NC(=O)CN1CCCC1=O

BEN-DND-22e6b372-4
0.214

View
Cc1ccncc1NC(=O)CC(c1csc(C#N)c1)N1CCC(O)CC1

TRY-UNI-9f475305-2
0.213

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Cc1ccncc1NC(=O)Nc1cccc(C2(Cl)CC2)c1

DAR-DIA-0cde14eb-6
0.213

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Discussion:

Contributor: Doug Orsi - Thu, 26 Mar 2020 23:15:00 +0000