Molecule Details

BRU-UNI-248b30bc-26 View Submission
O=C(Nc1cccc(Cl)c1)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)N3CCc4ccccc43)N2C1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
O=C(Nc1cccc(Cl)c1)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)N3CCc4ccccc43)N2C1
MW: 481.19
Fraction sp3: 0.4
HBA: 4
HBD: 3
Rotatable Bonds: 5
TPSA: 93.78
cLogP: 2.77
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-1505105179
MolPort: MolPort-005-950-943

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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O=C(Cn1c(=O)c2cc(C3CC3)nn2c2ncccc21)N1CCc2ccccc21

MAR-TRE-04c86cea-16
0.321

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Cc1cc2c(=O)n(CC(=O)N3CCc4ccccc43)c3cccnc3n2n1

MAR-TRE-3e4e6814-37
0.310

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O=C1CC[C@@H](C(=O)Nc2cccc(Cl)c2)CN1

JAG-UCB-ef2c0e8e-10
0.291

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O=C(Cc1cccc(Cl)c1)N1CCc2ccncc21

SAM-UNK-2684b532-14
0.291

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O=C(Cc1cncnc1)N1CCc2ccccc21

SAD-SAT-24589cd1-7
0.288

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O=C(Cc1cccc(Cl)c1)N1CC(O)Cc2ccccc21

MAT-POS-7174c657-2
0.288

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O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1

AAR-UNI-c25c2f1e-46
0.282

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N#Cc1cccnc1SCC(=O)N1CCc2ccccc21

MAR-TRE-1c920f6f-82
0.281

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O=C(CC1(CC(=O)NC2CC2)C(=O)Nc2ccccc21)Nc1cccc(Cl)c1

MIC-UNK-10ba69b4-1
0.276

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O=C1Cc2ccccc2N(C(=O)Cc2cccc(Cl)c2)C1

ROB-CAM-6936528f-1
0.271

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O=C(Nc1cccc(Cl)c1)Nc1cnccc1CCNC(=O)NC1CCCCC1

DAR-DIA-03336633-3
0.269

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O=C(Nc1cccnc1)Nc1cccc(Cl)c1

JOR-UNI-2fc98d0b-7
0.269

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O=C(Nc1cccnc1)Nc1cccc(Cl)c1

DAR-DIA-23aa0b97-14
0.269

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O=C(Nc1cccnc1)Nc1cccc(Cl)c1

WAR-XCH-eb7b662f-7
0.269

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O=C(Nc1cccnc1)Nc1cccc(Cl)c1

JAN-GHE-83b26c96-19
0.269

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N#Cc1cnc(SCC(=O)N2CCc3ccccc32)nc1N

MAR-TRE-0fda4e82-5
0.266

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O=C(Nc1cccc(Cl)c1)C(c1cccnc1)N1C(=O)C=CC1=O

JAN-GHE-d851b096-2
0.264

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CC(=O)N1CCN(C(=O)Cc2ccc3c(c2)C(=O)C(C(=O)Nc2cccc(Cl)c2)C3)CC1

RIT-AID-d1f3f5d2-1
0.261

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O=C(Nc1cccc(Cl)c1)Nc1nccc2[nH]ncc12

JAG-UCB-cedd89ab-7
0.261

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O=C(NCCNc1cc(N2CCOCC2)ncn1)Nc1cccc(Cl)c1

MAR-TRE-f5c2d31c-36
0.260

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O=C(O)CCCc1cncc(NC(=O)Nc2cccc(Cl)c2)c1

JAN-LUN-8953ce76-6
0.258

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O=C(O)CCCc1cncc(NC(=O)Nc2cccc(Cl)c2)c1

JAN-LUN-3e0f9c09-1
0.258

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O=C(Cn1c(=O)[nH]c2ccccc21)Nc1cccc(Cl)c1

BEN-DND-61647d40-14
0.256

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Cc1ccncc1NC(=O)Nc1cccc(Cl)c1

TRY-UNI-714a760b-12
0.254

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Cc1ccncc1NC(=O)Nc1cccc(Cl)c1

JAG-UCB-cedd89ab-8
0.254

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O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21)N1CCc2ccccc21

MAR-TRE-b77b7921-38
0.253

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O=C(Nc1cccc(Cl)c1)[C@@]1(c2cccnc2)CO1

BEN-DND-61647d40-19
0.250

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C=CS(=O)(=O)CN(C(=O)Nc1cccc(Cl)c1)c1cncnc1

SEA-TRI-5a552082-1
0.250

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O=C(Cc1cncc2cnccc12)Nc1cccc(Cl)c1

BEN-DND-61647d40-15
0.250

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C=CC(=O)CN(C(=O)Nc1cccc(Cl)c1)c1cncnc1

SEA-TRI-2dd971ce-1
0.248

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O=C1O[C@@H](N2C(=O)CC[C@H]2C(=O)Nc2cccc(Cl)c2)c2ccccc21

FAR-UNI-736b943a-7
0.244

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O=C1OC(N2C(=O)CC[C@H]2C(=O)Nc2cccc(Cl)c2)c2ccccc21

AAR-POS-fca48359-9
0.244

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O=C(Cc1cccc(Cl)c1)NC1C(=O)NCc2ccccc21

RUB-POS-1325a9ea-7
0.244

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Cc1nc(NCCNC(=O)Nc2cccc(Cl)c2)cc(N2CCOCC2)n1

MAR-TRE-f5c2d31c-11
0.242

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O=C(CCl)CN(C(=O)Nc1cccc(Cl)c1)c1cncnc1

SEA-TRI-6388eba6-1
0.242

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Cc1ccncc1CC(=O)Nc1cccc(Cl)c1

EDJ-MED-49816e9b-1
0.241

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CCNC(=O)CC1(CC(=O)Nc2cccc(Cl)c2)C(=O)Nc2ccccc21

MIC-UNK-10ba69b4-2
0.240

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O=C(CNC(=O)N1CCN(C(=O)Nc2cccc(Cl)c2)CC1)N1CCOCC1

LUI-IND-a1be81af-2
0.240

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O=C(Cn1nnc2ccccc21)Nc1cccc(Cl)c1

BEN-DND-02317c5c-12
0.240

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O=C(Cn1nnc2ccccc21)Nc1cccc(Cl)c1

MAT-POS-3b92565d-14
0.240

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O=C(Cn1nnc2ccccc21)Nc1cccc(Cl)c1

BEN-DND-61647d40-12
0.240

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O=C(Cn1nnc2ccccc21)Nc1cccc(Cl)c1

MAT-POS-bfb445d4-1
0.240

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O=C(Cc1cccc(Cl)c1)NC1CCCNC1=O

MIC-UNK-4c7b8ba7-1
0.239

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Nc1cncc(NC(=O)Nc2cccc(Cl)c2)c1

DAR-DIA-23aa0b97-13
0.239

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CC(C)NC(=O)CC1(CC(=O)Nc2cccc(Cl)c2)C(=O)Nc2ccccc21

MIC-UNK-10ba69b4-3
0.238

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O=C(c1cc(=O)[nH]c2ccccc12)N1CC(Nc2cccc(Cl)c2)C1

NAU-LAT-56d5284e-8
0.238

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O=C(Cc1cncc2ccncc12)Nc1cccc(Cl)c1

BEN-DND-61647d40-16
0.238

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O=C(Cc1c[nH]c2ncccc12)Nc1cccc(Cl)c1

DAR-DIA-23aa0b97-12
0.238

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O=C1CCC(N2C(=O)C3C=CC=C(NCCCCCCNC(=O)c4ccncc4NC(=O)Cc4cccc(Cl)c4)C3C2=O)C(=O)N1

DAR-DIA-9e4459de-6
0.236

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O=C(c1cc(=O)[nH]c2ccccc12)N1CCC(Nc2cccc(Cl)c2)CC1

NAU-LAT-56d5284e-3
0.235

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O=C1NCCC1=CC(=O)N1Cc2ccccc2[C@H](c2cccc(Cl)c2)C1

RAI-NOV-a7d52b4a-1
0.235

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C=C(C(=O)Nc1cccc(Cl)c1)c1cccnc1

BEN-DND-61647d40-20
0.235

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Cc1[nH]ncc1CC(=O)Nc1cccc(Cl)c1

MIC-UNK-66895286-3
0.233

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O=C(Cc1cccc(Cl)c1)NC1CN2CCC1CC2

MIC-UNK-13557a72-1
0.233

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C[S+]([O-])CC1(CC(=O)Nc2cccc(Cl)c2)C(=O)Nc2ccccc21

MIC-UNK-8373f97b-3
0.233

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O=C(Nc1cccc(Cl)c1)Nc1cncc(CC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c1

ABB-MCD-f549d731-1
0.232

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O=C(Cn1cnc2ccccc21)Nc1cccc(Cl)c1

BEN-DND-02317c5c-11
0.231

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O=C(Cn1cnc2ccccc21)Nc1cccc(Cl)c1

JIN-POS-6dc588a4-1
0.231

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O=C(Cn1cnc2ccccc21)Nc1cccc(Cl)c1

BEN-DND-61647d40-13
0.231

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O=C(Cn1ncc2ccccc21)Nc1cccc(Cl)c1

BEN-DND-61647d40-11
0.231

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CN1C[C@@H](NC(=O)Nc2cccc(F)c2)C[C@H]1c1nc(-c2ccc(OC(F)(F)F)cc2)no1

BRU-UNI-248b30bc-6
0.231

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Nc1cn(CC(=O)Nc2cccc(Cl)c2)nn1

JAG-UCB-252a2f58-1
0.231

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Cc1cc2c(N)nc(=O)n(CC(=O)Nc3cccc(Cl)c3)c2s1

JAG-UCB-77729364-1
0.231

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O=C1CCC(N2C(=O)C3C=CC=C(NCCOCCOCCNC(=O)c4ccncc4NC(=O)Cc4cccc(Cl)c4)C3C2=O)C(=O)N1

DAR-DIA-9e4459de-7
0.231

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O=C(Nc1cccc(CNC(=O)c2cncnc2)c1)NC1CC1

MAR-TRE-799db12b-51
0.230

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O=C(Cc1cccc(Cl)c1)NC1CC(=O)c2ccccc2C1

ROB-UNI-daaf9793-4
0.230

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CC(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2)[C@@H](NCCc2ccccc2)C1

BEN-DND-362d364a-1
0.229

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O=C1CCC(N2CC3C(NCCCCCCNC(=O)c4ccncc4NC(=O)Cc4cccc(Cl)c4)=CC=CC3C2=O)C(=O)N1

DAR-DIA-9e4459de-1
0.229

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NC(=O)NC1(CC(=O)Nc2cccc(Cl)c2)C(=O)Nc2ccccc21

MIC-UNK-8373f97b-1
0.228

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O=C(Cc1cccc(Cl)c1)NC1CCNC1=O

MIC-UNK-42806bd5-1
0.228

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O=C(Cc1cccc(Cl)c1)N[C@H]1CCNC1=O

MAT-POS-500ca5bf-2
0.228

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O=C(Cc1cccc(Cl)c1)NC1CCNC1=O

ALP-POS-90e38439-2
0.228

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O=C(Nc1cccc(Cl)c1)Nc1ncnc2[nH]ncc12

JAG-UCB-cedd89ab-6
0.228

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O=C(Cc1cccc(Cl)c1)NC1=CC(=O)c2ccccc2C1

ROB-UNI-daaf9793-3
0.228

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O=C(Cc1cncc2ccccc12)Nc1cccc(Cl)c1

PET-UNK-8922bd3c-1
0.228

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O=C(Nc1cccnc1)N1CCC(CN2CCc3ccccc32)CC1

RED-RED-10c9212c-5
0.227

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Cc1c(N)cncc1NC(=O)Nc1cccc(Cl)c1

TRY-UNI-714a760b-9
0.227

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O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1

AAR-UNI-c25c2f1e-78
0.227

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Cc1cc(O)ncc1CC(=O)Nc1cccc(Cl)c1

MIC-UNK-66895286-4
0.227

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Cc1ccncc1NC(=O)CN1CCCc2ccccc21

BEN-DND-6de5dfa0-13
0.227

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Cc1ccncc1NC(=O)CN1CCCc2ccccc21

BEN-DND-93268d01-12
0.227

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NC(=O)c1cccc(NC(=O)NC2COc3ccc(F)cc3C2)c1

WIL-UNI-1faa9b10-36
0.227

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O=C(Cc1cn[nH]c1)Nc1cccc(Cl)c1

MIC-UNK-66895286-2
0.226

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O=C1CC(NC(=O)Cc2cccc(Cl)c2)CN1

ALP-POS-90e38439-3
0.226

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O=C1CC(NC(=O)Cc2cccc(Cl)c2)CN1

ALP-POS-8b8a49e1-5
0.226

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O=C1CC(NC(=O)Cc2cccc(Cl)c2)CN1

MIC-UNK-42806bd5-2
0.226

View
O=C(Cc1cccc(Cl)c1)NC1CNCc2ccccc21

RUB-POS-1325a9ea-6
0.226

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Cc1ccc(-n2cnc3cc(C(=O)N4CCc5ccccc54)ccc32)c(C)c1

MAT-POS-b5746674-113
0.226

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CC1CCN(CN(C(=O)Nc2cccnc2)c2cccc(Cl)c2)CC1

JOR-UNI-2fc98d0b-14
0.226

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O=C(Nc1cccnc1)N(CCC1CC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-8
0.224

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1c1ccccc1

DAN-LON-a5fc619e-5
0.224

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O=C(Cc1cccc(Cl)c1)NC1CS(=O)(=O)Cc2ccccc21

RUB-POS-1325a9ea-21
0.224

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O=C(CN1C(=O)CCc2ccccc21)Nc1cccnc1

MAR-TRE-2fd8122f-54
0.224

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O=C(Cn1c(=O)n(Cc2ccccn2)c(=O)c2ncccc21)Nc1cccc(Cl)c1

MAR-TRE-3e4e6814-40
0.223

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O=C1CCC(N2CC3C(NCCOCCOCCNC(=O)c4ccncc4NC(=O)Cc4cccc(Cl)c4)=CC=CC3C2=O)C(=O)N1

DAR-DIA-9e4459de-2
0.222

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CC1CCN(CCN(C(=O)Nc2cccnc2)c2cccc(Cl)c2)CC1

JOR-UNI-2fc98d0b-15
0.222

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O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21)N1CCCc2ccccc21

MAR-TRE-04c86cea-28
0.222

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O=C(NCC(=O)N1CCN(c2cccc(Cl)c2)CC1)Nc1cccnc1

SAD-SAT-135344c3-8
0.221

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NC(=O)NCCCNC(=O)Nc1ccccc1N1CCc2ccccc21

AAR-UNI-c25c2f1e-92
0.220

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O=C(Cn1c(=O)n(Cc2cccnc2)c(=O)c2ncccc21)Nc1cccc(Cl)c1

MAR-TRE-3e4e6814-83
0.220

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Discussion:

Contributor: Bruce Milne, University of Coimbra, Portugal - Wed, 13 May 2020 14:50:01 +0000