Molecule Details

LUI-IND-2c46affe-1 View Submission
CC(=O)Nc1cnc(NN2CCC(c3cccc(C)c3Cl)CC2)nc1
Molecular Properties
SMILES:
CC(=O)Nc1cnc(NN2CCC(c3cccc(C)c3Cl)CC2)nc1
MW: 359.861
Fraction sp3: 0.39
HBA: 5
HBD: 2
Rotatable Bonds: 4
TPSA: 70.15
cLogP: 3.60332
Covalent Warhead: ✗
Covalent Fragment: ✗

hydrazine

Singel acyclic N-N bonds

Filter20_hydrazine

acyclic N-,=N and not N bound to carbonyl or sulfone

Hetero_hetero

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

AAR-POS-d2a4d1df-2

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COC(=O)c1ccc(S(N)(=O)=O)cc1

MAT-POS-7dfc56d9-1

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N#Cc1ccc(N2CCCOCC2)cn1

AAR-POS-d2a4d1df-19

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CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8

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CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5

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CN1CCCc2ccc(S(N)(=O)=O)cc21

AAR-POS-d2a4d1df-4

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

SAD-SAT-7d5528d9-6
0.252

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CC(=O)Nc1cccc(N2CCCC2N)c1

MAK-UNK-c8c8f7e2-21
0.250

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

SAD-SAT-7d5528d9-35
0.248

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CC(=O)N1CCOC(CNc2nc(C)nc(O)c2Cl)C1

MAR-TRE-dab8f6ea-21
0.247

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CC(=O)Nc1cccc(N2CCC(CCl)C2)c1

MAK-UNK-c8c8f7e2-23
0.239

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

NAU-LAT-3f5f3993-2
0.239

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CC(=O)Nc1cccc(N2CCC(O)C2)c1

MAK-UNK-c8c8f7e2-27
0.239

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

NAU-LAT-3f5f3993-1
0.238

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CCN1CCN(c2ccc(NC(C)=O)cn2)C1=O

MAR-TRE-67513f76-74
0.236

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CC(=O)N1CCOC(CNc2ncc(C#N)c(N)n2)C1

MAR-TRE-dab8f6ea-34
0.235

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O=C(CCl)Nc1cnc(C2CC2)nc1

YOI-UNK-4c10088f-1
0.235

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

MIC-UNK-66895286-4
0.234

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CC(=O)Nc1ccc(-n2cnc(C(=O)NC[C@@H]3CCCO3)c2)nc1

MAR-TRE-9c797165-16
0.234

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O=C(Cc1cccc(C2CC2)c1O)Nc1cccnc1

MAK-UNK-c749d764-13
0.232

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CC(=O)Nc1ccc(C2CCN(C(=O)CCl)CO2)cc1

NIM-UNI-43fe0159-7
0.231

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Cc1cccnc1NC(=O)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-21
0.229

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CC(=O)Nc1cccc(N2CCC(CO)C2)c1

MAK-UNK-c8c8f7e2-24
0.228

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CC(=O)Nc1cccc(N2CCCC2O)c1

MAK-UNK-7a704a63-13
0.227

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CC(=O)Nc1cccc(N2CCCC2O)c1

MAK-UNK-c8c8f7e2-26
0.227

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CC(=O)Nc1cccc(N2CCCC2C)c1

MAK-UNK-7a704a63-12
0.227

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CC(=O)Nc1cccc(N2CCCC2CO)c1

MAK-UNK-c8c8f7e2-25
0.226

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Cc1ccc(NC(=O)C2CCN(C(=O)CCl)CC2)nc1

MAK-UNK-c97f7c8f-1
0.226

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Cc1nn(-c2ccc(NC(=O)[C@@H]3CCC(=O)N3)cn2)c(C)c1Cl

MAR-TRE-9c797165-79
0.225

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CC(=O)N1CCC(c2ccncc2NC(=O)Cc2cccc(C#N)c2)CC1

SAD-SAT-24589cd1-9
0.225

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Cc1cc2ncc(NC(=O)C3CCc4cc(Cl)c(Cl)cc43)n2nc1C

JUL-TUD-06b2044f-3
0.224

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CC(=O)N1CCC[C@H]1C(=O)Nc1ccc(N)nc1

MAR-TRE-9c797165-84
0.223

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Cc1ccc([C@H]2OCCC[C@H]2C(=O)Nc2ccc(N)nc2)cc1

MAR-TRE-f6f5f473-9
0.223

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Cc1cccc(C2CCCCN2C(=O)C(C)c2cncnc2)c1C

RED-RED-10c9212c-37
0.223

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CC(=O)N1CCOC(CNc2cc(-c3ccccc3)nc3ccnn23)C1

MAR-TRE-dab8f6ea-32
0.223

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CC(=O)Nc1cccc(N2C(=O)CCC2C)c1

MAK-UNK-c8c8f7e2-44
0.222

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

DAR-DIA-0cde14eb-8
0.222

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CC(=O)Nc1cccc(N2CCC(C)C2=O)c1

MAK-UNK-c8c8f7e2-42
0.222

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CC(=O)N1CCC(N(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)C1

MIC-UNK-cdc2493e-18
0.221

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Cc1cccn2c(NC(=O)C3CCOc4ccc(Cl)cc43)cnc12

MAT-POS-51833a24-4
0.221

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

MAR-TRE-67513f76-65
0.221

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CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1

MAT-POS-b5746674-55
0.221

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O=C(Nc1cnc2ccc(F)cn12)C1CCc2cc(Cl)c(Cl)cc21

JUL-TUD-ba2aea69-1
0.220

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O=C(Nc1cnc2ccccn12)[C@@H]1CCNc2cc(Cl)c(Cl)cc21

BEN-DND-02317c5c-5
0.220

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O=C(Nc1cnc2ccccn12)C1CCNc2cc(Cl)c(Cl)cc21

MAT-POS-500f4700-2
0.220

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O=C(Nc1cnc2ccc(F)cn12)C1CCc2cc(Cl)c(Cl)cc21

JUL-TUD-06b2044f-1
0.220

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Cc1ccncc1NC(=O)C[C@H](c1ccccc1)N1CCC(O)CC1

ALP-POS-90c18d1d-1
0.219

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Cc1noc2ncc(NC(=O)[C@@H]3CCCN3)cc12

MAR-TRE-67513f76-95
0.219

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Cc1noc2ncc(NC(=O)[C@H](N)C3CCOCC3)cc12

MAR-TRE-67513f76-89
0.218

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Cc1ccc2ncc(NC(=O)Cc3cccc(Cl)c3)n2c1

EDJ-MED-b24713dc-3
0.218

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CC(=O)NCC[C@H]1COc2c(NC(=O)Cc3cnccc3C)cc(Cl)cc21

MIC-UNK-ea979c74-1
0.217

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CC(=O)N1CCC(Cn2ccnc2-c2cc3ccccc3s2)CC1

MAT-POS-ea426761-89
0.217

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

NAU-LAT-a5c7d7cb-3
0.217

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

VLA-UCB-05e51b3f-2
0.217

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COC(=O)C1CC1C(=O)N1CCC(c2c[nH]c3ncccc23)CC1

RED-RED-10c9212c-38
0.217

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CC(=O)N1CCN(Nc2ccsc2)CC1

MAK-UNK-212f693e-5
0.217

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Cc1ccc(C2(C(=O)Nc3ccc(N)nc3)CCOCC2)cc1

MAR-TRE-f6f5f473-56
0.216

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Cc1cccc2ncc(NC(=O)C3CCOc4ccc(Cl)cc43)n12

MAT-POS-51833a24-3
0.216

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Cc1ccncc1NC(=O)c1c(Cl)cccc1C(C)C(=O)Nc1cnccc1C

MAK-UNK-f203cb68-14
0.216

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Cc1cccn2c(NC(=O)Cc3cccc(Cl)c3)cnc12

EDJ-MED-b24713dc-4
0.216

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Nc1ccc(NC(=O)C2(c3cccc(Cl)c3)CCOCC2)cn1

MAR-TRE-04c86cea-78
0.216

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COC1CCCN1c1cccc(NC(C)=O)c1

MAK-UNK-c8c8f7e2-28
0.215

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CC(=O)Nc1cccc(N2CCCC2OO)c1

MAK-UNK-c8c8f7e2-29
0.215

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Cc1noc(C)c1NC(=O)Cc1cccc(Cl)c1Cl

JAG-UCB-a3ef7265-9
0.215

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COC1CCCN1c1cccc(NC(C)=O)c1

MAK-UNK-7a704a63-14
0.215

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CCC1CCN(c2cccc(NC(C)=O)c2)C1

MAK-UNK-c8c8f7e2-22
0.215

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Cc1ccncc1NC(=O)C1CCN(Cc2cccc(Cl)c2)CC1

SAD-SAT-7d5528d9-7
0.215

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Cc1ccncc1NC(=O)C1(c2cccc(Cl)c2)CC1

EDG-MED-0da5ad92-11
0.214

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Cc1ccncc1NC(=O)C1(c2cccc(Cl)c2)CC1

JAN-GHE-83b26c96-20
0.214

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

BEN-DND-6de5dfa0-14
0.214

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Cc1cccc2ncc(NC(=O)Cc3cccc(Cl)c3)n12

EDJ-MED-b24713dc-2
0.214

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

MAK-UNK-7264f48c-5
0.214

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CC(=O)Nc1cccc(N2CCNC2=O)c1

MAK-UNK-7a704a63-2
0.213

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CC(=O)Nc1cccc(N2CCNC2=O)c1

MAK-UNK-c8c8f7e2-14
0.213

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O=C(Nc1cnc2ccccn12)[C@@H]1COCc2cc(Cl)c(Cl)cc21

BEN-DND-a02b439d-7
0.213

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CSC1CCCN1c1cccc(NC(C)=O)c1

MAK-UNK-7a704a63-15
0.213

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Cc1ccncc1CC(=O)Nc1cccc(Cl)c1

EDJ-MED-49816e9b-1
0.213

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Cc1ccc2ncc(NC(=O)C3CCOc4ccc(Cl)cc43)n2c1

MAT-POS-51833a24-2
0.212

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CC(=O)NCC[C@H]1COc2c(NC(=O)Nc3cnccc3C)cc(Cl)cc21

MIC-UNK-ea979c74-2
0.212

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CC(=O)N(C)C1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-6de5dfa0-15
0.212

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1C1CC1

MAT-POS-bb423b95-4
0.212

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1C1CC1

ALP-POS-95b75b4d-5
0.212

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

MAR-TRE-b77b7921-95
0.212

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O=C(Nc1cccnc1)N1CC[C@@H](Br)C1

JOH-IMS-62aeb97d-3
0.211

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CC(=O)Nc1cnccc1CC(C(=O)Nc1cnccc1C)c1cccc(Cl)c1

MAK-UNK-f203cb68-1
0.211

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CC(=O)NCCC1CNc2c(CC(=O)Nc3ccccc3C)cccc21

WJF-WAB-5e8b96ca-1
0.211

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

MAT-POS-590ac91e-14
0.211

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CC(=O)Nc1ccc(CN2CCC(NC(=O)c3cncnc3)CC2)cc1

MAR-TRE-a9136c7b-89
0.210

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Cc1ncc(NC(=O)Cc2cccc(Cl)c2)n1-c1ccccc1

BEN-DND-1e24cf73-3
0.210

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

DAR-DIA-0cde14eb-6
0.210

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Cc1ccncc1NC(=O)Cc1cccc(C2CC2)c1

ALP-POS-95b75b4d-4
0.210

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CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)Nc3cccnc3)CC2)cc1

SAD-SAT-135344c3-5
0.210

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CC(=O)Nc1ccc(-n2cnc(C(=O)N3CCC(C(N)=O)CC3)c2)nc1

MAR-TRE-67513f76-53
0.210

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Cc1ccc(CN2C(=O)CC[C@@H]2C(=O)Nc2ccc(N)nc2)cc1

MAR-TRE-74c6519b-29
0.210

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Cc1ccncc1NC(=O)NC1CCCCC1

TRY-UNI-714a760b-11
0.209

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Cc1cc(NC(=O)Cn2cncc2C)cc(C)c1Cl

JAG-UCB-a3ef7265-22
0.209

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Cc1ccncc1NC(=O)NC1CCCCC1

ALE-HEI-f28a35b5-7
0.209

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Cc1ccncc1NC(=O)C12CCC(CO1)C2

MAT-POS-590ac91e-29
0.208

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C[C@H]1CC[C@@H](CCC(=O)Nc2ccc(N)nc2)O1

MAR-TRE-67513f76-14
0.208

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

EDJ-MED-49816e9b-4
0.208

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Cc1csc2ncc(C(=O)N3C4CCC3c3ccccc34)c(=O)n12

JAR-KUA-41bd5a3d-6
0.208

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CC(=O)Nc1cnccc1C1CCC2(Cc3cccc2c3)C1

SAD-SAT-7d5528d9-25
0.208

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CCOC(=O)C1CCCN(CC(=O)Nc2cccnc2)C1

MAR-TRE-2fd8122f-30
0.208

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Cc1nnc(C(C(=O)Nc2cnccc2C)N2CCCC(F)C2)s1

PET-SGC-01d224dd-1
0.207

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Cc1nnc(C(C(=O)Nc2cnccc2C)N2CCCC(F)C2)s1

TRY-UNI-9f475305-5
0.207

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C=CC(=O)N(c1cc(C(C)(C)Cl)on1)[C@@H](C(=O)Nc1c(C)cccc1CC)c1cnccc1C

DAR-DIA-2b784ede-34
0.207

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Discussion:

Contributor: Luis Antunes, Independent - Sat, 28 Mar 2020 16:56:52 +0000