Molecule Details

MAR-TRE-85681e92-89 View Submission
OC1COC(N(c2cncnc2)C2OCC(O)C(O)C2O)C(O)C1O
Molecular Properties
SMILES:
OC1COC(N(c2cncnc2)C2OCC(O)C(O)C2O)C(O)C1O
MW: 359.13
Fraction sp3: 0.71
HBA: 11
HBD: 6
Rotatable Bonds: 3
TPSA: 168.86
cLogP: -3.84
Covalent Warhead: ✗
Covalent Fragment: ✗

CC(NC(=O)Cc1cncnc1)NC1COCC1O

MAK-UNK-748f8b7a-10
0.265

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O=C(O)CN(CC(=O)O)c1cncnc1

MAR-TRE-85681e92-81
0.255

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COC(=O)C1COCCC1NC(=O)c1cncnc1

MAR-TRE-e82e6c98-81
0.254

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O=C(NC1COCC1N1CCOCC1)c1cncnc1

MAR-TRE-c317dd82-18
0.236

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O=C(NC(=O)C1CCOC1C1CCNCC1)c1cncnc1

MAR-TRE-c317dd82-9
0.233

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CC(=O)N(CC(=O)O)c1cncnc1

MAR-TRE-85681e92-77
0.232

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O=C(CCl)N1CCN(c2c(F)cc(N(CC3CC3)c3cncnc3)cc2F)CC1

NIM-UNI-310206f0-36
0.232

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O=C(NC1COCC1n1ccnn1)c1cncnc1

MAR-TRE-be9ff7d2-22
0.230

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O=C(Cc1cncnc1)NC(=O)C1CC1

MAK-UNK-748f8b7a-14
0.230

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

MAK-UNK-f2409524-4
0.229

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N#CC(c1ccccc1)N(O)c1cncnc1

MAR-TRE-85681e92-75
0.226

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O=C(NC1COCC1n1cc(C2CC2)nn1)c1cncnc1

MAR-TRE-799db12b-57
0.222

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

MAK-UNK-748f8b7a-3
0.221

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ON(Cc1ccncc1)c1cncnc1

MAR-TRE-85681e92-79
0.220

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O=C(O)CC1COCCC1NC(=O)c1cncnc1

MAR-TRE-be9ff7d2-69
0.219

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COC1COCC1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-be9ff7d2-72
0.219

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NC(NC(=O)Cc1cncnc1)C1CC1

MAK-UNK-748f8b7a-16
0.219

View
O=c1cc(NC2CCCCC2)n(C2OCC(O)C2Nc2cncnc2)c(=O)[nH]1

MAK-UNK-f2409524-11
0.218

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O=C(NCc1cc(C2OCCO2)ccc1F)c1cncnc1

MAR-TRE-799db12b-7
0.218

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CN(C)S(=O)(=O)NCC1(CNC(=O)c2cncnc2)CCOCC1

MAR-TRE-be9ff7d2-54
0.218

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OCc1cncnc1

JOH-IMS-4b4cc7e6-2
0.217

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O=C(CCl)N1CCN(c2c(F)cc(N(c3cncnc3)c3ncccn3)cc2F)CC1

NIM-UNI-310206f0-20
0.217

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CN(c1cncnc1)C(CC(=O)O)C(=O)O

MAR-TRE-85681e92-65
0.217

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O=C(NCCC1CCC2(CCOCC2)CO1)c1cncnc1

MAR-TRE-8190bb11-39
0.212

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C=CC(=O)N(C(=O)Cc1cccc(OC2CC(=O)N2)c1)c1cncnc1

TRY-UNI-69298daf-3
0.212

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O=C(NC(=O)C1COC2(CCNCC2)C1)c1cncnc1

MAR-TRE-c317dd82-93
0.211

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O=C(NC1COCC1n1cc(Br)cn1)c1cncnc1

MAR-TRE-e82e6c98-44
0.211

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CCOC(=O)C1(C)COCC1NC(=O)c1cncnc1

MAR-TRE-c317dd82-34
0.211

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ON(Cc1cccnc1)c1cncnc1

MAR-TRE-85681e92-95
0.210

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Nc1cncnc1

AAR-POS-d2a4d1df-18
0.209

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O=C(CCNCNc1cncnc1)C1CCCCC1

MAK-UNK-f2409524-10
0.208

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O=C1NC(=O)C(CCCNC(=O)c2cncnc2)N1

MAR-TRE-be9ff7d2-41
0.208

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Cn1ccnc1C(NC(=O)c1cncnc1)c1ccc(F)cc1F

MAR-TRE-a9136c7b-52
0.207

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CN(C(=O)C1CN(C2CCCC2)c2cc(Cl)c(Cl)cc21)c1cncnc1

JUL-TUD-06b2044f-64
0.207

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CCOC(=O)CN(C(C)=O)c1cncnc1

MAR-TRE-85681e92-55
0.206

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O=C(NC(=O)C1CCC(C(=O)O)O1)c1cncnc1

MAR-TRE-be9ff7d2-74
0.206

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

MAR-TRE-c317dd82-82
0.205

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O=C(NC1CC(Cn2ccnc2)CC1O)c1cncnc1

MAR-TRE-be9ff7d2-30
0.205

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O=C(NC(c1cc(Cl)ccc1Cl)C1CCOC1)c1cncnc1

MAR-TRE-be9ff7d2-78
0.205

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CN(c1cncnc1)c1cnc(C#N)nc1

MAK-UNK-ed378e62-43
0.203

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Oc1cc(CCNc2cncnc2)cc(O)c1O

MAR-TRE-85681e92-47
0.203

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O=C(Cc1cncnc1)CN1CCOCC1

MAK-UNK-748f8b7a-11
0.203

View
O=C(O)C1CC(O)CN1c1cncnc1

MAR-TRE-85681e92-86
0.203

View
O=c1c(F)cn(C2CCCO2)c(=O)n1-c1cncnc1

MAR-TRE-85681e92-48
0.203

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O=C(NCc1nnc(C2CCOC2)[nH]1)c1cncnc1

MAR-TRE-be9ff7d2-81
0.203

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O=C(NS(=O)(=O)C1CCOc2ccccc21)c1cncnc1

MAR-TRE-92684b97-45
0.203

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

MAR-TRE-85681e92-16
0.203

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CC(=O)N(CCc1c[nH]c2ccc(O)cc12)c1cncnc1

MAR-TRE-85681e92-10
0.203

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CC1OCC2(CCC(CNC(=O)c3cncnc3)O2)C1C

MAR-TRE-e82e6c98-40
0.200

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O=C(NCCNc1cncnc1)C1CCCCC1

MAK-UNK-f2409524-9
0.200

View
CCOC(=O)C(C#N)N(O)c1cncnc1

MAR-TRE-85681e92-35
0.200

View
O=C(Cc1cncnc1)NC1CCNCC1

MAK-UNK-748f8b7a-15
0.200

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

MAR-TRE-799db12b-29
0.200

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

MAK-UNK-f2409524-12
0.198

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CN(C)C(=O)c1nn(C2CCOCC2)cc1CNC(=O)c1cncnc1

MAR-TRE-c317dd82-67
0.198

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

MAR-TRE-e82e6c98-6
0.198

View
Cc1ccc(C2OCCCC2NC(=O)c2cncnc2)cn1

MAR-TRE-a9136c7b-96
0.198

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O=C(NC1COCC1C(=O)c1ccccc1)c1cncnc1

MAR-TRE-8190bb11-41
0.197

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CC(=O)N1CCC(S(=O)(=O)NC(=O)c2cncnc2)CC1

MAR-TRE-be9ff7d2-88
0.197

View
O=C(NCC1(F)CCC(C(=O)O)CC1)c1cncnc1

MAR-TRE-92684b97-52
0.197

View
O=C(NS(=O)(=O)CC1CCNCC1)c1cncnc1

MAR-TRE-4f781e27-41
0.197

View
CC1(C)CCC(NC(=O)c2cncnc2)(C(=O)O)CC1

MAR-TRE-9d18ae8c-96
0.197

View
CSCCC(C(=O)O)N(C(C)=O)c1cncnc1

MAR-TRE-85681e92-41
0.197

View
Cc1nnc(C(NC(=O)c2cncnc2)C2CCCOC2)o1

MAR-TRE-799db12b-62
0.195

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COc1ccc2[nH]cc(CCN(C(C)=O)c3cncnc3)c2c1

MAR-TRE-85681e92-12
0.195

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

RAL-MED-2de63afb-2
0.195

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COC(=O)C(CC1CCCO1)NC(=O)c1cncnc1

MAR-TRE-e82e6c98-34
0.195

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COC(=O)C(CNC(=O)c1cncnc1)C1CCOC1

MAR-TRE-e82e6c98-56
0.195

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O=C(NC1COCC1c1nnc[nH]1)c1cncnc1

MAR-TRE-c317dd82-77
0.195

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COc1cccc(CC(NC(=O)c2cncnc2)C2CC2)c1

MAR-TRE-9d18ae8c-86
0.193

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O=C(NC1COCC1c1nc(C2CC2)no1)c1cncnc1

MAR-TRE-799db12b-71
0.193

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CC(C)C(C(=O)O)N(C(=O)Cc1c[nH]c2ccccc12)c1cncnc1

MAR-TRE-85681e92-53
0.193

View
NC(=O)Cc1cncnc1

JOH-IMS-4b4cc7e6-3
0.192

View
CCN(CC)S(=O)(=O)c1ccc(CNC(=O)c2cncnc2)s1

MAR-TRE-a9136c7b-24
0.192

View
CC1COC(CO)CN1CNC(=O)Cc1cncnc1

MAK-UNK-748f8b7a-13
0.192

View
O=C1NC(=O)C(c2ccc(NC(=O)c3cncnc3)cc2)N1

MAR-TRE-8190bb11-65
0.192

View
NCc1cncnc1

JOH-IMS-4b4cc7e6-1
0.191

View
CN(C)c1cnc(NC2CCNCC2C(=O)NC(=O)c2cncnc2)cn1

MAR-TRE-e82e6c98-73
0.191

View
COc1cncc(C2OCCCC2NC(=O)c2cncnc2)c1

MAR-TRE-e82e6c98-86
0.190

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COc1cc(OC)c2c(c1)OCCC2NC(=O)c1cncnc1

MAR-TRE-be9ff7d2-62
0.190

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O=C(O)CN(CC(=O)O)CC(=O)Nc1cncnc1

MAR-TRE-85681e92-22
0.190

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O=C(NCc1ccccc1CN1CCC(O)C1)c1cncnc1

MAR-TRE-799db12b-89
0.190

View
O=C(NS(=O)(=O)C1CS(=O)(=O)c2ccccc21)c1cncnc1

MAR-TRE-9d18ae8c-79
0.190

View
Cc1nnc(C(NC(=O)c2cncnc2)C2CCOCC2)o1

MAR-TRE-be9ff7d2-35
0.190

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

MAR-TRE-85681e92-17
0.190

View
N#Cc1ncc(Oc2cncnc2)cn1

MAK-UNK-ed378e62-40
0.190

View
NCC(=O)CNc1cncnc1

MAR-TRE-85681e92-93
0.190

View
COC(=O)C(CC1OCCO1)NC(=O)c1cncnc1

MAR-TRE-e82e6c98-71
0.189

View
CC1COCCN1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-c317dd82-73
0.189

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O=C(CCl)N1CCN(c2c(F)cc(-c3cncnc3)cc2F)CC1

NIM-UNI-310206f0-3
0.189

View
C=CC(=O)N(C(=O)Cc1cc(C#N)cc(OC2CC(=O)N2)c1)c1cncnc1

TRY-UNI-69298daf-4
0.189

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CP(C)(=O)C1CCCCC1NC(=O)c1cncnc1

MAR-TRE-92684b97-57
0.188

View
O=C(Cc1cncnc1)NC1CCCNC1

MAK-UNK-748f8b7a-7
0.188

View
CC(CO)(NC1CC1)C(=O)Cc1cncnc1

MAK-UNK-748f8b7a-2
0.188

View
NC(=O)C1CNCC1C(=O)NC(=O)c1cncnc1

MAR-TRE-e82e6c98-94
0.188

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

MAR-TRE-c317dd82-88
0.188

View
COC(=O)C1CCC(=O)N1c1cncnc1

MAR-TRE-85681e92-58
0.188

View
COc1cccc(C2OCCCC2NC(=O)c2cncnc2)c1

MAR-TRE-799db12b-92
0.188

View
O=C(CSc1ccccn1)N(c1cncnc1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-66
0.188

View
O=c1c(Br)cn(C2OC(CO)C(O)C2O)c(=O)n1-c1cncnc1

MAR-TRE-85681e92-2
0.188

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Wed, 24 Jun 2020 12:31:31 +0000