Molecule Details

DOU-UNK-b5326f8f-3 View Submission
CC(=O)Nc1cncc2c1CCN(C(=O)NC1CCCCC1)C2
Molecular Properties
SMILES:
CC(=O)Nc1cncc2c1CCN(C(=O)NC1CCCCC1)C2
MW: 316.405
Fraction sp3: 0.59
HBA: 3
HBD: 2
Rotatable Bonds: 2
TPSA: 74.33
cLogP: 2.4404
Covalent Warhead: ✗
Covalent Fragment: ✔️

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)Nc1cnccc1CC1CCCN(C(=O)NC2CCCCC2)C1

MAK-UNK-f2409524-28
0.394

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CC(=O)Nc1cncc2c1CCNC2

KIM-UNI-60f168f5-1
0.368

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Cc1c(N)cncc1NC(=O)NC1CCCCC1

TRY-UNI-714a760b-7
0.341

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Cc1ccncc1NC(=O)NC1CCCCC1

ALE-HEI-f28a35b5-7
0.333

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Cc1ccncc1NC(=O)NC1CCCCC1

TRY-UNI-714a760b-11
0.333

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CC(=O)Nc1cnccc1CCNC(=O)NC1CCCCC1

CES-WAB-18e74d70-1
0.330

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CC(=O)Nc1cnccc1CCNC(=O)NC1CCCCC1

PET-SGC-c429dc17-1
0.330

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CC(=O)Nc1cnccc1CCCCNC(=O)NC1CCCCC1

MAK-UNK-f2409524-15
0.326

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CC(=O)Nc1cnccc1NC(C=O)NC(=O)NC1CCCCC1

MAK-UNK-f2409524-19
0.323

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CC(=O)Nc1cnccc1NCC(=O)C(=O)NC1CCCCC1

MAK-UNK-f2409524-20
0.322

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CC(=O)Nc1cnccc1CCC/C=C(\C)NC1CCCCC1

MAK-UNK-f2409524-27
0.319

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CC(=O)Nc1cnccc1C(C)NCNC(=O)NC1CCCCC1

MAK-UNK-f2409524-18
0.312

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CC(=O)Nc1cnccc1CCC/N=C(\N)NC1CCCCC1

MAK-UNK-f2409524-2
0.299

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CC(=O)Nc1cnccc1CN1CC(=O)C(CNC(=O)NC2CCCCC2)C1

MAK-UNK-f2409524-34
0.290

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CC(=O)Nc1cnccc1CCC/N=C/NC1CCCCC1

MAK-UNK-f2409524-1
0.289

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CC(=O)Nc1cnccc1CCC/C=C/NC1CCCCC1

MAK-UNK-f2409524-26
0.289

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

NAU-LAT-3f5f3993-2
0.287

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CC(=O)Nc1ccc(-n2cnc(C(=O)NC3CCCCC3)c2)nc1

MAR-TRE-b77b7921-35
0.287

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CN1CCc2c(NC(=O)C3CCc4ccc(Cl)c(Cl)c43)cncc21

JUL-TUD-06b2044f-12
0.287

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CC(=O)Nc1cnccc1CC(COC=O)OC(=O)NC1CCCCC1

MAK-UNK-f2409524-21
0.287

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CC(=O)Nc1cnccc1CNC(=O)C(NC(C)=O)NC(=O)NC1CCCCC1

MAK-UNK-f2409524-31
0.287

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CN1CCN(C(=O)Cc2c[nH]c3nccc(NC(=O)NC4CCCCC4)c23)CC1

DAR-DIA-03336633-12
0.286

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CC(=O)Nc1cnccc1Oc1ccccc1NCCNC(=O)NC1CCCCC1

MAK-UNK-f2409524-16
0.286

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CC(=O)Nc1cnccc1CNC(=O)C(N)CNC(=O)NC1CCCCC1

MAK-UNK-f2409524-33
0.284

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C/C(=C/CCNc1cncnc1)NC1CCCCC1

MAK-UNK-f2409524-13
0.284

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O=C(N[C@@H]1[C@H]2CCC[C@H]21)N1CCn2cncc2C1

RAF-POL-9fce0577-3
0.281

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CN1CCN(CC(=O)Nc2cnccc2CCNC(=O)NC2CCCCC2)CC1

DAR-DIA-03336633-6
0.280

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CC(=O)Nc1cnccc1NC1CCC(C2CCCCC2)CC1

MAK-UNK-f2409524-22
0.278

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O=C(NC1CCCCC1)N1CCCCC1c1nnc(-c2cnccn2)[nH]1

MAT-POS-ea426761-47
0.277

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O=C(Nc1cccnc1)NC1CCCCC1

ALE-HEI-f28a35b5-8
0.277

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O=C(Cc1cccc(Cl)c1)Nc1cncc2c1CCC2

MAT-POS-199e2e7c-1
0.277

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CC(=O)Nc1cnccc1COC1CCCCC1CNC(=O)NC1CCCCC1

MAK-UNK-f2409524-32
0.274

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CC(C(=O)Nc1cncc2c1CCCC2)c1cccc(C2(Cl)CC2)c1

DAR-DIA-0cde14eb-41
0.272

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CC(C(=O)Nc1cncc2c1CCCC2)c1cccc(C2(I)CC2)c1

DAR-DIA-0cde14eb-44
0.272

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O=C(NC(=O)c1ccccc1)NC1CCCCC1

ZAC-WAB-b0242612-1
0.272

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CS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3c2CCCC3)C1

ALP-POS-e6e0c683-3
0.269

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CC(C)CC(=O)Nc1ccc(N2CCC(C(=O)NC3CCCCC3)CC2)nc1

MAR-TRE-f6f5f473-76
0.267

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Cc1c(Cl)cncc1NC(=O)N1CC[C@@H](C(=O)O)C1

MAR-TRE-67513f76-65
0.267

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CN(CCCNC(=O)NC1CCCCC1)Cc1cncnc1

MAK-UNK-f2409524-3
0.266

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CC(=O)Nc1cnccc1COCC(NC(=O)CN)C(=O)C(=O)NC1CCCCC1

MAK-UNK-f2409524-30
0.264

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O=C(Nc1cncc2c1CCC2)C1Cc2c(Cl)cc(Cl)cc21

JUL-TUD-06b2044f-49
0.263

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CC(C(=O)Nc1cncc2c1CCCC2)c1cccc(C2(C)CC2)c1

DAR-DIA-0cde14eb-40
0.262

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Cc1ccncc1NC(=O)C(C)C1CCCCC1

TRY-UNI-714a760b-16
0.261

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CN1CCc2cncc(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)c2C1

BEN-DND-a7517465-9
0.261

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CN1CCc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2C1

BEN-DND-c852c98b-9
0.261

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O=C(Cc1cccc(Cl)c1)Nc1cncc2c1CCCC2

EDJ-MED-a364e151-1
0.260

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CC(C(=O)Nc1cncc2c1CCCC2)c1cccc(C2(F)CC2)c1

DAR-DIA-0cde14eb-42
0.260

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Cc1c(N)cncc1NC(=O)C(C)C1CCCCC1

TRY-UNI-714a760b-13
0.258

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

BEN-DND-6de5dfa0-14
0.258

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O=C(Nc1cccc(C2(I)CC2)c1)Nc1cncc2c1CCCC2

DAR-DIA-0cde14eb-38
0.257

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CC(=O)Nc1cnccc1C1CCN(Cc2cccc(Cl)c2)CC1

SAD-SAT-7d5528d9-6
0.257

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CCN/C=C1/C(=O)C(c2ccncc2NC(C)=O)=NC=C1CCNC(=O)NC1CCCCC1

MAK-UNK-f2409524-17
0.256

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O=C(NCCc1ccncc1)NC1CCCCC1

AAR-POS-d2a4d1df-12
0.256

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O=C(CC1CCCCC1)Nc1cncc2[nH]cnc12

SID-ELM-2583a2cd-18
0.255

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CC[C@H](C(=O)NC1CCCCC1)N(c1ccc(C)cc1)c1nnn[nH]1

CLI-TLC-0b41e95c-1
0.255

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O=C1NCC(C(=O)Nc2cncc3c2CCC3)c2cccc(Cl)c21

EDJ-MED-c7fc9efa-1
0.255

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CC(=O)Nc1cnccc1Cc1ccc(CCNC(=O)NC2CCCCC2)c(-c2ccccc2Cl)c1

MAK-UNK-f2409524-36
0.254

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O=C(CCl)NC1CCCCC1

SAD-SAT-edc8a235-1
0.254

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O=C(NC1CCCCC1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-7eba3d41-1
0.252

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CC(=O)Nc1cnccc1C1CCN(Cc2cccc(Cl)c2)C1

SAD-SAT-7d5528d9-35
0.252

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CC(C(=O)Nc1cncc2c1CCCC2)c1cccc(C2(C#N)CC2)c1

DAR-DIA-0cde14eb-43
0.252

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O=C(Nc1cncc2c1CCCC2)C1CCNc2ccccc21

ALF-EVA-a24cc7ce-3
0.250

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CN1CC(C(=O)Nc2cncc3c2CCC3)c2cccc(Cl)c2C1=O

EDJ-MED-c7fc9efa-2
0.250

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

DAR-DIA-03336633-5
0.250

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CC(=O)Nc1cnccc1CCCn1cc(C2CCCCC2)nn1

MAK-UNK-f2409524-24
0.250

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CC(C)CC(=O)Nc1ccc(-n2cnc(C(=O)NC3CCCCC3)c2)nc1

MAR-TRE-f6f5f473-98
0.250

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CNC(=O)CN1CC(C(=O)Nc2cncc3c2CCCC3)c2cc(Cl)ccc2C1=O

ALP-POS-4483ae88-3
0.248

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COC1(C(=O)Nc2cncc3c2CCC3)CCOc2ccc(Cl)cc21

ALP-POS-e6e0c683-2
0.248

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

HAN-NEW-5f56c3bc-3
0.248

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CC[C@H]1CC=C([C@@H](O)[C@@H](C(=O)NC2CCCCC2)c2cccnc2)C(=O)C1

NAM-UNK-f7c77a48-2
0.248

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

DAR-DIA-03336633-1
0.248

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O=C(Nc1c(Cc2cncnc2)nc2cnccn12)NC1CCCCC1

MAK-UNK-f2409524-6
0.248

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O=C(NCCC1OCC(c2cncnc2)C(O)C1O)NC1CCCCC1

MAK-UNK-f2409524-4
0.248

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O=C(CC(=O)N1CCOCC1)NC1CCCCC1

GIA-UNK-3f36037a-1
0.247

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CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3c2CCC(F)(F)C3)C1

BEN-DND-f06bfa8e-7
0.246

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COC1(C(=O)Nc2cncc3c2CCCC3)CCOc2ccc(Cl)cc21

ALP-POS-e6e0c683-1
0.245

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CC(=O)Nc1cnccc1CCC1NCc2cn(C3CCCCC3)nc21

MAK-UNK-f2409524-25
0.245

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

DAR-DIA-03336633-7
0.245

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CS(=O)(=O)NCc1ccc(Cl)cc1CC(=O)Nc1cncc2c1CCCC2

ALP-POS-df536be7-2
0.245

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O=C(Nc1cncc2c1CCCC2)C1CCNc2cc(Cl)c(Cl)cc21

ALP-UNI-8d415491-2
0.245

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CC(=O)Nc1cnccc1CC(C)Cn1cc(C2CCCCC2)nn1

MAK-UNK-f2409524-23
0.245

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CC1(c2cccc(CC(=O)Nc3cncc4c3CCCC4)c2)CC1

DAR-DIA-0cde14eb-31
0.245

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O=C1NCc2c(NC(=O)N3CCc4c(Cl)ccc(Cl)c43)cncc21

JUL-TUD-06b2044f-113
0.245

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CC1(c2cccc(NC(=O)Nc3cncc4c3CCCC4)c2)CC1

DAR-DIA-0cde14eb-35
0.245

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Cc1cnc2c(c1)N(C(=O)CC1CCCCC1)N(C(=O)NC1CC1)C2

SAD-SAT-cefd50cc-4
0.245

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CC(CNC(=O)NC1CCCCC1)NC(=O)CCNc1cncnc1

MAK-UNK-f2409524-14
0.245

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O=C(CC1CCCCC1)Nc1cncc2[nH]ccc12

SID-ELM-2583a2cd-1
0.245

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O=C(Nc1cnccc1CO)C(O)C1CCCCC1

CHA-KIN-ceadbd93-3
0.244

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Cc1ccncc1NC(=O)[C@@H]1[C@H]2CCCC[C@H]21

MAT-POS-590ac91e-19
0.244

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O=C1Nc2ccc(-c3ccc4c(c3)OCO4)cc2C(=O)N2CCN(C(=O)NC3CCCCC3)C[C@H]12

BRU-UNI-248b30bc-7
0.244

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CO[C@@]1(C(=O)Nc2cncc3c2CN(C)CC3)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-30
0.243

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O=C(Cc1cccc(C2(Cl)CC2)c1)Nc1cncc2c1CCCC2

DAR-DIA-0cde14eb-32
0.243

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O=C(Cc1cccc(C2(I)CC2)c1)Nc1cncc2c1CCCC2

DAR-DIA-0cde14eb-34
0.243

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CC(C)Cn1cc(NC(=O)NC2CCCCCC2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-27
0.242

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CC(C)Cn1cc(NC(=O)NC2CCCCCC2)c2ccccc2c1=O

LON-WEI-4d77710c-27
0.242

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CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3c2CCOC3)C1

BEN-DND-f06bfa8e-8
0.241

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CC(=O)NC1CCC(Oc2cncnc2)C(C)C1CCNC(=O)NC1CCCCC1

MAK-UNK-f2409524-37
0.241

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Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)C[C@H]2C(=O)NC2CCCCC2)cc1

DAN-MCD-881986d8-1
0.240

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C=CC(=O)NCc1cnccc1CCNC(=O)NC1CCCCC1

LON-WEI-af038623-1
0.240

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CC(=O)Nc1ccc(-n2cnc(C(=O)NC3CCC(C)CC3)c2)nc1

MAR-TRE-b77b7921-95
0.240

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Discussion:

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