Molecule Details

AAR-UNI-c25c2f1e-99 View Submission
C[C@](O)(CNC(=O)NCCc1cccc2ccccc12)C1CC1
Molecular Properties
SMILES:
C[C@](O)(CNC(=O)NCCc1cccc2ccccc12)C1CC1
MW: 312.18
Fraction sp3: 0.42
HBA: 2
HBD: 3
Rotatable Bonds: 6
TPSA: 61.36
cLogP: 2.84
Covalent Warhead: ✗
Covalent Fragment: ✗

Long aliphatic chain

O=C(NCCc1cccc2ccccc12)c1cc(=O)[nH]c2ccccc12

DAR-DIA-8e329c92-9
0.402

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CC(=O)NCCc1cccc2cc(S(N)(=O)=O)ccc12

SIM-DEM-5935bd74-3
0.349

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O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1

AAR-POS-d2a4d1df-40
0.325

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O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1

MED-COV-4280ac29-31
0.325

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COc1ccc2cccc(CCNC(C)=O)c2c1

JOH-MSK-ec639444-3
0.325

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O=C(Cc1cccc2ccccc12)Nc1c(F)c(F)c(F)c(F)c1F

UNK-UNK-2ede4078-6
0.325

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O=C(CCl)N1CC2CC1CN2Cc1cccc2ccccc12

MAK-UNK-3f402c2b-14
0.318

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CC#CC(=O)N1CCN(Cc2cccc3ccccc23)CC1

JOO-IND-6372a4f3-5
0.295

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C=CC(=O)N1CCN(Cc2cccc3ccccc23)CC1

JOO-IND-6372a4f3-4
0.294

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(Cc3cccc4ccccc34)cc2)CC1

MED-COV-4280ac29-5
0.292

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CC(NC(=O)CCl)c1cccc2ccccc12

AAR-POS-d2a4d1df-39
0.287

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O=C(C(F)Cl)N1CCN(Cc2cccc3ccccc23)CC1

JOO-IND-6372a4f3-6
0.284

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O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1Cc1cccnc1

MIH-UNI-e573136b-3
0.279

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O=C(CCl)N1CC2CC1CN2S(=O)(=O)c1ccc(Cc2cccc3ccccc23)cc1

MAK-UNK-10799360-35
0.277

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O=C(C(F)Cl)N1CC2CC1CN2Cc1cccc2ccccc12

MAK-UNK-90d0606b-7
0.277

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CCC(=O)NC[C@@H]1C[C@H]1c1cccc2ccccc12

ANT-OPE-6a16a9ad-2
0.276

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O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1c1cccnc1

MIH-UNI-e573136b-2
0.272

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(Cc3cccc4ccccc34)s2)CC1

MAK-UNK-e05327b2-8
0.270

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CC1(C)CCN(C(=O)Cc2cncc3ccccc23)CC1

MIC-UNK-a28eba03-4
0.270

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CN(Cc1cccc2ccccc12)c1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

LON-WEI-9739a092-8
0.269

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O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1c1cnc2[nH]cccc1-2

MIH-UNI-e573136b-1
0.265

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CC(=O)NCCc1cn(CC(=O)N2CCOCC2)c2ccccc12

DUN-NEW-f8ce3686-13
0.265

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CS(=O)(=O)NCCc1cccc2cc(S(N)(=O)=O)ccc12

SIM-DEM-5935bd74-1
0.264

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CS(=O)(=O)NCCc1cccc2cc(S(N)(=O)=O)ccc12

PET-SGC-85e821e4-2
0.264

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CC(C)(C)Nc1cc(Cl)cc(CNC(=O)Cc2cncc3ccccc23)c1

DAR-DIA-6a49afbe-12
0.257

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O=C(CCc1cccc(Cl)c1)Nc1cncc2ccccc12

ALP-POS-f13221e1-3
0.255

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CC(=O)NCCc1c[nH]c2ccccc12

SAN-PRS-3c4a6997-2
0.253

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CCn1cc(CCNC(C)=O)c2cc(C#N)ccc21

PET-SGC-708ec5d8-1
0.253

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Cc1ccc(CC(=O)Nc2cncc3ccccc23)cc1Cl

RAL-THA-2d450e86-8
0.253

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CC(=O)Nc1cnccc1CCNC(=O)NC1CCCCC1

CES-WAB-18e74d70-1
0.253

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CC(=O)Nc1cnccc1CCNC(=O)NC1CCCCC1

PET-SGC-c429dc17-1
0.253

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CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1

AAR-UNI-c25c2f1e-73
0.253

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O=C(NCCc1c[nH]c2ccc(F)cc12)NCC1CCCCC1

FRA-LAB-04e32718-1
0.250

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O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1-n1cccn1

AAR-UNI-c25c2f1e-72
0.248

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Cc1cccc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-2d450e86-13
0.247

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O=C(Cc1cncc2ccccc12)NCc1cccc(Cl)c1

DAR-DIA-6a49afbe-1
0.247

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O=C(Nc1nncn1C1CC1)c1cccc2ccccc12

ANT-OPE-bf404da3-1
0.247

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CN1CCN(C(=O)Cc2cncc3ccccc23)CC1

MIC-UNK-a28eba03-2
0.247

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O=C(CCl)N1CCN(S(=O)(=O)c2cccc3ccccc23)CC1

DRR-IMP-db50bf6e-4
0.247

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O=C(Cc1cncc2ccccc12)N(CCC1CCCCC1)c1cccc(Cl)c1

MAT-POS-173a45da-1
0.245

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COc1c(Cl)cccc1CCCC(=O)Nc1cncc2ccccc12

IVS-FNM-f9a14d04-1
0.245

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O=C(COc1ccc2c(c1)CCC2)Nc1cccc2ccccc12

UNK-UNK-2ede4078-20
0.245

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O=C(NCCN1CCN(C(=O)CCl)CC1)c1cccc2ccccc12

STE-KUL-2e0d2e88-2
0.245

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CC1(C)CCCN(C(=O)Cc2cncc3ccccc23)C1

MIC-UNK-a28eba03-3
0.245

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O=C(Cc1cnccc1CCNC(=O)NC1CCCCC1)Nc1ccccc1

DAR-DIA-03336633-2
0.243

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CC(=O)NCCc1cn(CC(=O)Nc2cccnc2)c2ccccc12

DUN-NEW-f8ce3686-8
0.243

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O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(Cc2cccc3ccccc23)CC1

KRI-MAR-d2e3ef86-6
0.243

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CC(=O)NCCc1c[nH]c2c(CN3CCC(O)CC3)cccc12

DUN-NEW-f8ce3686-11
0.242

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COc1cc(CN2CCN(C(=O)CCl)CC2)c2ccccc2c1

DAR-DIA-fb20be43-7
0.242

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O=C(CCl)N1CCN(C(=O)c2cccc3ccccc23)CC1

MAK-UNK-6ca90168-1
0.241

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O=C(Nc1ccccc1)Nc1cnccc1CCNC(=O)NC1CCCCC1

DAR-DIA-03336633-1
0.240

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O=C(Nc1ccccc1)Nc1cnccc1CCNC(=O)NC1CCCCC1

HAN-NEW-5f56c3bc-3
0.240

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COc1cc(CN2CC3CC2CN3C(=O)CCl)c2ccccc2c1

MAK-UNK-ec98eaf6-24
0.240

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O=C(NCCN1CC2CC1CN2C(=O)CCl)c1cccc2ccccc12

MAK-UNK-ec98eaf6-19
0.240

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O=C(COc1cccc(Cl)c1)NCc1cncc2ccccc12

NAU-LAT-a5c7d7cb-8
0.240

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Cc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-2d450e86-15
0.240

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O=C(c1ccccc1)N(c1cccc2ccccc12)C1CCC(O)CC1

WAR-XCH-72a8c209-4
0.239

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O=C(CCl)N1CCN(Cc2cc(F)cc3ccccc23)CC1

DAR-DIA-fb20be43-2
0.239

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

DAR-DIA-03336633-7
0.238

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O=C(Cc1cc(Cl)cc(CNCC(F)(F)F)c1)Nc1cncc2ccccc12

MIC-UNK-644c43c7-3
0.238

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CC(C)(C)OC(=O)Cc1cccc(CNC(=O)C2CCN(C(=O)CCl)CC2)c1

SAD-SAT-29425be4-9
0.238

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CC(=O)NCCc1cn(C)c2c(CN3CCN(C(=O)CCl)CC3)cccc12

TAM-UNI-d1c3dd9f-20
0.238

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O=C(CCl)N1CCN(Cc2cc(Cl)cc3ccccc23)CC1

PAU-UNI-19862c28-1
0.237

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O=C(Cc1cncc2ccccc12)NCc1ccc(Cl)c(Cl)c1

DAR-DIA-6a49afbe-9
0.237

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CC(=O)NCCc1c[nH]c2c(CNC(=O)CCl)cccc12

DUN-NEW-f8ce3686-21
0.237

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O=C(CCl)N1CCN(Cc2cc(Cl)cc3ccccc23)CC1

DAR-DIA-fb20be43-8
0.237

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O=C(Nc1cncc2ccccc12)C(CCC1CCCCC1)c1cccc(Cl)c1

MIC-UNK-c66144cb-3
0.236

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O=C(Cc1cc(Cl)cc(CCCNC(=O)C(F)(F)F)c1)Nc1cncc2ccccc12

PET-UNK-b87f07d0-3
0.236

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O=C(Nc1cncc2ccccc12)C(CCC1CCCCC1)c1cccc(Cl)c1

ALP-POS-3b848b35-4
0.236

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O=C(Cc1cncc2ccccc12)Nc1cccc(OC2CC(=O)N2)c1

ERI-UCB-ce40166b-1
0.236

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O=C(NCCc1nnc2n1CCC2)c1cc(O)nc2ccccc12

RED-RED-10c9212c-27
0.236

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CC(=O)NCCc1cn(CC(=O)N2CCOCC2)c2ccc(C#N)cc12

ROB-UNI-b2e39629-12
0.236

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CC(C)Cn1cc(NC(=O)NCCC2=CCCCC2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-40
0.236

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CC(C)Cn1cc(NC(=O)NCCC2=CCCCC2)c2ccccc2c1=O

LON-WEI-4d77710c-40
0.236

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CN1CCN(C(=O)Cc2cncc3ccccc23)CC1CNS(N)(=O)=O

MIC-UNK-460e637d-1
0.236

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CC(C(=O)Nc1cncc2ccccc12)c1cccc(C2(I)CC2)c1

DAR-DIA-0cde14eb-58
0.235

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Cc1ccc(S(=O)(=O)NC(=O)NCCc2c[nH]c3ccccc23)cc1

MAR-TRE-fd17a9b8-35
0.235

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O=C(CCl)N1CC2CC1CN2Cc1cc(Cl)cc2ccccc12

DAR-DIA-3e9bbd81-1
0.235

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CC(=O)NCCCc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

PET-UNK-b87f07d0-1
0.234

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Cn1c(=O)n(CCNC(=O)Nc2nncn2C2CC2)c2ccccc21

ADA-UCB-b1b30a00-9
0.232

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CCC1CCCC(CC(=O)Nc2cncc3ccccc23)C1O

MAK-UNK-c749d764-2
0.232

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CNc1cc(Cl)cc(CNC(=O)Cc2cncc3ccccc23)c1

DAR-DIA-6a49afbe-2
0.232

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

MAK-UNK-f2409524-35
0.232

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CC(=O)N1CCC(N(Cc2cccc(Cl)c2)C(=O)Cc2cncc3ccccc23)CC1

DAR-DIA-6a49afbe-4
0.231

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O=C(Cc1cc(Cl)cc(CCNCC(F)(F)F)c1)Nc1cncc2ccccc12

MIC-UNK-644c43c7-1
0.231

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Cc1ccccc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-38
0.231

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Cc1cccc(NC(=O)NCCC(=O)NCc2cccc3c2OCO3)c1

AAR-UNI-c25c2f1e-22
0.231

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Cc1nc(NCC2CCCO2)sc1C(=O)NCCc1c[nH]c2ccccc12

MAR-TRE-fd17a9b8-25
0.231

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

DAR-DIA-03336633-5
0.231

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O=C(Cc1ccccc1F)Nc1cncc2ccccc12

RAL-THA-2d450e86-37
0.231

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CC(=O)NCCc1c[nH]c2c(CC(=O)Nc3cncc4ccccc34)cc(Cl)cc12

NAU-LAT-30527ac5-4
0.230

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N#Cc1cccc(NC(=O)Nc2cnccc2CCNC(=O)NC2CCCCC2)c1

DAR-DIA-03336633-4
0.230

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CC(C)(CNC(=O)C1CNC(=O)N1)N1CCc2ccccc2C1

RED-RED-10c9212c-45
0.230

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CC(C)(CNC(=O)NCc1ccccc1-n1ccnc1)c1ccccc1

AAR-UNI-c25c2f1e-43
0.230

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CC1(c2cccc(CC(=O)Nc3cncc4ccccc34)c2)CC1

DAR-DIA-0cde14eb-46
0.230

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CSC1CCCC(CC(=O)Nc2cncc3ccccc23)C1O

MAK-UNK-c749d764-4
0.230

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CCOc1c(Cl)cccc1CC(=O)Nc1cncc2ccccc12

MAT-POS-fce787c2-1
0.230

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CN1CCN(C(=O)Cc2cncc3ccccc23)CC1COC1CC(=O)N1

MIC-UNK-460e637d-2
0.229

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CC(C)Cn1cc(NC(=O)NCCc2c[nH]c3ccccc23)c2ccccc2c1=O

LON-WEI-4d77710c-20
0.229

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CC(C)Cn1cc(NC(=O)NCCc2c[nH]c3ccccc23)c2ccccc2c1=O

LON-WEI-5e7d1b3e-20
0.229

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Discussion:

Contributor: Aaron Frank, University of Michigan - Thu, 19 Aug 2021 16:50:34 +0000