Molecule Details

MAK-UNK-f2409524-11 View Submission
O=c1cc(NC2CCCCC2)n(C2OCC(O)C2Nc2cncnc2)c(=O)[nH]1
Molecular Properties
SMILES:
O=c1cc(NC2CCCCC2)n(C2OCC(O)C2Nc2cncnc2)c(=O)[nH]1
MW: 388.428
Fraction sp3: 0.56
HBA: 9
HBD: 4
Rotatable Bonds: 5
TPSA: 134.16
cLogP: 0.441599999999999
Covalent Warhead: ✗
Covalent Fragment: ✗

Filter82_pyridinium

O=C(NCCc1ccncc1)NC1CCCCC1

AAR-POS-d2a4d1df-12

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Nc1cncnc1

AAR-POS-d2a4d1df-18

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CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8

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CC1OC(n2c(NC3CCCCC3)ccnc2=O)C(Nc2cncnc2)C1O

MAK-UNK-f2409524-12
0.439

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

MAK-UNK-f2409524-4
0.264

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O=c1[nH]c(Nc2cncnc2)nc2c1ncn2C1CC(O)C(CO)O1

MAR-TRE-85681e92-31
0.264

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C/C(=C/CCNc1cncnc1)NC1CCCCC1

MAK-UNK-f2409524-13
0.260

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CC(NC(=O)c1cncnc1)c1nc(C2CCCCC2)no1

MAR-TRE-92684b97-36
0.243

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O=c1nc(Nc2cncnc2)ccn1C1CC(O)C(CO)O1

MAR-TRE-85681e92-24
0.240

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O=C(Nc1cccnc1)NC1CCCCC1

ALE-HEI-f28a35b5-8
0.239

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CC1=C(c2cncnc2)N(Cc2cncnc2NC2CCCCC2)/C(=C\O)S1

MAK-UNK-f2409524-8
0.239

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

MAK-UNK-f2409524-14
0.239

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O=C(Nc1nc2ccccc2n1Cc1cncnc1)NC1CCCCC1

MAK-UNK-f2409524-7
0.236

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O=c1nc(Nc2cncnc2)ccn1C1OC(CO)C(O)C1O

MAR-TRE-85681e92-17
0.235

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O=C(NCCNc1cncnc1)C1CCCCC1

MAK-UNK-f2409524-9
0.234

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Cc1cn(C2CC(O)C(CO)O2)c(=O)nc1Nc1cncnc1

MAR-TRE-85681e92-50
0.231

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O=c1nc(Nc2cncnc2)ncn1C1OC(CO)C(O)C1O

MAR-TRE-85681e92-14
0.231

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OCC1OC(n2cnc3c(Nc4cncnc4)ncnc32)CC1O

MAR-TRE-85681e92-1
0.229

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O=C(CCNCNc1cncnc1)C1CCCCC1

MAK-UNK-f2409524-10
0.227

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O=C(NCc1ccnc(N2CCCC(O)C2)c1)c1cncnc1

MAR-TRE-e82e6c98-25
0.225

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

MAK-UNK-f2409524-37
0.224

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CC(NC(=O)c1cncnc1)c1nc(C2CCCC2)no1

MAR-TRE-92684b97-100
0.223

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O=C(CCN1C(=O)c2ccccc2C1=O)Nc1cccnc1NC1CCCCC1

MAR-TRE-f6f5f473-35
0.223

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OCC1CCC(n2cnc3c(Nc4cncnc4)ncnc32)O1

MAR-TRE-85681e92-54
0.222

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OCC1OC(n2ccc(Nc3cncnc3)nc2=S)C(O)C1O

MAR-TRE-85681e92-16
0.221

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O=C(Nc1c(Cc2cncnc2)nc2cnccn12)NC1CCCCC1

MAK-UNK-f2409524-6
0.219

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O=C(NC(=O)C1CCCN(C(=O)C2CCNCC2)C1)c1cncnc1

MAR-TRE-a9136c7b-44
0.219

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OC1COC(N(c2cncnc2)C2OCC(O)C(O)C2O)C(O)C1O

MAR-TRE-85681e92-89
0.218

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CC(NC(=O)Cc1cncnc1)NC1COCC1O

MAK-UNK-748f8b7a-10
0.216

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Cc1cn(C2CC(O)C(C)O2)c(=O)n(-c2cncnc2)c1=O

MAR-TRE-85681e92-28
0.216

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Cc1cn(C2OC(CO)C(O)C2O)c(=O)nc1Nc1cncnc1

MAR-TRE-85681e92-32
0.213

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

MAR-TRE-799db12b-51
0.213

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O=C(O)C1CC(O)CN1c1cncnc1

MAR-TRE-85681e92-86
0.211

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Nc1cncc(NC(=O)N[C@@H]2CC[C@H]3O[C@@H]3C2)c1

FRA-FAC-9ed5a63a-5
0.210

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CN(CCCNC(=O)NC1CCCCC1)Cc1cncnc1

MAK-UNK-f2409524-3
0.210

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O=C(O)c1ccnc(N2CCC(NC(=O)c3cncnc3)CC2)c1

MAR-TRE-c317dd82-80
0.210

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O=C(Nc1nccc(N2CCCC(O)C2)n1)c1cncnc1

MAR-TRE-e82e6c98-24
0.209

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CC(C)(NC(=O)c1cncnc1)C(=O)NCC1CCCCC1

MAR-TRE-92684b97-83
0.208

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O=C(NCc1cccc(NC(=O)C2CCCCC2)c1)c1cncnc1

MAR-TRE-9d18ae8c-16
0.207

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C[C@H]1COc2c(NC3CCCC3)cc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-5
0.206

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O=C(NC(=O)c1[nH]c2cc(Cl)ccc2c1-c1cncn1Cc1cncnc1)NC1CCCCC1

MAK-UNK-f2409524-5
0.206

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O=C(NCc1nc2c(c(=O)[nH]1)COCC2)c1cncnc1

MAR-TRE-e82e6c98-6
0.206

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O=C(Nc1cncc(CO)c1)N[C@@H]1CC[C@H]2O[C@@H]2C1

FRA-FAC-9ed5a63a-6
0.204

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O=C(Nc1cncnc1)[C@H]1CCC[C@H]1c1ccsc1

ANT-DIA-045cfdc4-3
0.204

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Cc1cc(NC(=O)Cc2cncnc2)cc(OC2CC(=O)N2)c1

RAL-MED-2de63afb-2
0.204

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Cc1cc(=O)[nH]c(C(C)(C)NC(=O)c2cncnc2)n1

MAR-TRE-e82e6c98-39
0.202

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CCc1cc(NC2CCCCC2)c2c(c1)c(CN(C)C)cn2C(=O)c1ccccc1

DAR-DIA-eace69ff-6
0.202

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

BRU-UNI-248b30bc-7
0.200

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CC1(C)CC(C(=O)Nc2cncnc2)C(C)(C)N1O

MAR-TRE-85681e92-76
0.200

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O=C(Cc1cncnc1)NC1CCCNC1

MAK-UNK-748f8b7a-7
0.200

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CCc1cc(NC2CCCCC2)c2c(c1)c(CN(C)C)cn2C(C)=O

DAR-DIA-eace69ff-17
0.200

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O=c1ccn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]1

MAR-TRE-fffca54f-51
0.200

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CC(C)(NC(=O)c1cncnc1)C(=O)NC1CCC(O)CC1

MAR-TRE-c317dd82-82
0.200

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O=C(Cn1c(=O)c2cc(-c3ccco3)nn2c2ncccc21)NC1CCCCC1

MAR-TRE-74c6519b-61
0.200

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CS(=O)(=O)NC1CCC(NC(=O)c2cncnc2)CC1

MAR-TRE-c317dd82-88
0.200

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OC1C(CI)OC(n2cnc3c(Nc4cncnc4)ncnc32)C1O

MAR-TRE-85681e92-44
0.198

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O=C(NC1COCC1N1CCOCC1)c1cncnc1

MAR-TRE-c317dd82-18
0.198

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COC(=O)C1COCCC1NC(=O)c1cncnc1

MAR-TRE-e82e6c98-81
0.198

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CN(C)C(NC(=O)Cc1cncnc1)C1CCC1

MAK-UNK-748f8b7a-3
0.198

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Cn1ccn(-c2nc3c(ncn3C3CC(O)C(CO)O3)c(=O)[nH]2)c1=[Au+]Cl

MAR-TRE-4f39ef4a-42
0.197

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CCn1cc(OC2COCC2NC(=O)c2cncnc2)cn1

MAR-TRE-be9ff7d2-52
0.196

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O=C1CCCCC(c2n[nH]c(CNC(=O)c3cncnc3)n2)N1

MAR-TRE-8190bb11-9
0.196

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Cn1cc(S(=O)(=O)NC(=O)c2cncnc2)c(C2CCCC2)n1

MAR-TRE-4f781e27-89
0.196

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O=C(Cc1cncnc1)Nc1cccc(OC2CC(=O)N2)c1

BAR-COM-4e090d3a-39
0.196

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O=C(CC1CCCCC1)Nc1c(Cl)ncc2ncncc12

SID-ELM-8b394441-19
0.196

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O=C1CC(Oc2cccc(NC(=O)C(=O)c3cncnc3)c2)N1

RAL-MED-2de63afb-4
0.196

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Cc1cc(COC2CCC(NC(=O)c3cncnc3)CC2)on1

MAR-TRE-e82e6c98-78
0.196

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O=C(NC1CCCN(S(=O)(=O)C2CC2)C1)c1cncnc1

MAR-TRE-799db12b-29
0.196

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Cc1ccncc1NC(=O)NC1CCCCC1

TRY-UNI-714a760b-11
0.196

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O=C(Nc1cccnc1)[C@@H](O)C1CCCCC1

MED-UNK-e6e8ef8a-7
0.196

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Cc1ccncc1NC(=O)NC1CCCCC1

ALE-HEI-f28a35b5-7
0.196

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O=C(NCCc1ccncc1)NC1CCCCC1

AAR-POS-d2a4d1df-12
0.196

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Cn1c(=O)[nH]c2cncc(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)c21

EDJ-MED-fb4b7746-4
0.195

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COc1cccc2c1OCC(NC(=O)c1cc(=O)[nH]c3ccc(F)cc13)C2

MAT-POS-590ac91e-35
0.195

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Cn1c(=O)[nH]c2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c21

EDG-MED-0e5afe9d-1
0.195

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O=c1[nH]c(=O)n(C2CC(O)C(COc3csc(CCl)n3)O2)cc1Cl

MAR-TRE-36bf7dba-77
0.195

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O=C(Nc1cncn1-c1cncnc1)[C@@H]1CCOc2ccc(Cl)cc21

RAL-THA-9041a04d-3
0.195

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O=C(CCN1C(=O)c2ccccc2C1=O)Nc1cccnc1NC1CCCC1

MAR-TRE-04c86cea-68
0.195

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CNS(=O)(=O)c1cncc(NC(=O)N(c2ccccc2)C2CCCCC2)c1

BEN-BAS-2a7c309d-1
0.195

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C[C@H](C(=O)Nc1cccc(OC2CC(=O)N2)c1)c1cncnc1

RAL-MED-2de63afb-16
0.194

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O=C(Cc1cncnc1)Nc1cc(F)cc(OC2CC(=O)N2)c1

RAL-MED-2de63afb-14
0.194

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O=C(CC1NC(=O)N(C2CCCCC2)C1=O)Nc1cccnc1

KEI-TRE-d5e2018a-77
0.194

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O=C(C[C@@H]1NC(=O)N(C2CCCCC2)C1=O)Nc1cccnc1

MAR-TRE-b77b7921-53
0.194

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C[C@@H](C(=O)Nc1cccc(OC2CC(=O)N2)c1)c1cncnc1

RAL-MED-2de63afb-15
0.194

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O=C(NC1COCC1n1ccnn1)c1cncnc1

MAR-TRE-be9ff7d2-22
0.194

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O=C(Nc1ccc(F)c(F)c1C(=O)N1CCC1)c1nc(C2CC2)cnc1Nc1cncnc1

VOL-CHA-cc800c76-3
0.194

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Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)CCC(=O)Nc3cccnc3)ccc21

MAR-TRE-d0525fbf-33
0.193

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O=C(NC1CCCN(CCc2nnc[nH]2)C1=O)c1cncnc1

MAR-TRE-e82e6c98-21
0.193

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O=C(NCc1cccc(NC(=O)C2CCCO2)c1)c1cncnc1

MAR-TRE-799db12b-4
0.193

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CC(C(=O)Nc1cccc(NC2CCCC2)c1)c1cnccn1

BAR-COM-4e090d3a-20
0.193

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Cc1cn(C2CC(F)C(CO)O2)c(=O)n(-c2cncnc2)c1=O

MAR-TRE-85681e92-11
0.193

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O=C(NC1CC(=O)N(CCN2CCOCC2)C1)c1cncnc1

MAR-TRE-c317dd82-69
0.193

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O=C(Nc1cccc(CN2CCCS2(=O)=O)c1)c1cncnc1

MAR-TRE-799db12b-40
0.193

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O=C(NC1COCC1n1cc(Br)cn1)c1cncnc1

MAR-TRE-e82e6c98-44
0.192

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O=C(NC(c1cccnc1)C1CCCCC1)c1cncnc1

MAR-TRE-9d18ae8c-57
0.192

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Cc1c(N)cncc1NC(=O)NC1CCCCC1

TRY-UNI-714a760b-7
0.192

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

DAR-DIA-03336633-12
0.192

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O=C(Cn1c(=O)n(Cc2cccnc2)c(=O)c2ncccc21)NC1CCCCC1

MAR-TRE-04c86cea-8
0.192

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CCN1C(=O)COC(CNC(=O)c2cncnc2)C1c1nccn1C

MAR-TRE-be9ff7d2-100
0.191

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CN1C(=O)CC(CNC(=O)c2cncnc2)C1c1ccnn1C

MAR-TRE-c317dd82-60
0.191

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O=C(NC1COCC1n1cc(C2CC2)nn1)c1cncnc1

MAR-TRE-799db12b-57
0.191

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N#Cc1cc(NC(=O)Cc2cncnc2)cc(OC2CC(=O)N2)c1

TRY-UNI-bbd40bb4-1
0.191

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O=c1[nH]c(C2CCCCC2)nc2c1ncn2C1OC(CNCCc2ccccc2)C(O)C1F

MAK-UNK-194150d3-9
0.191

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Discussion:

Contributor: Maksym Voznyy - Thu, 02 Apr 2020 05:07:15 +0000