Molecule Details

AUS-ARG-7cfdce8f-8 View Submission
Cc1nc(C2Nc3ccccc3C(=O)N2Cc2cccnc2)cs1
Molecular Properties
SMILES:
Cc1nc(C2Nc3ccccc3C(=O)N2Cc2cccnc2)cs1
MW: 336.42
Fraction sp3: 0.17
HBA: 5
HBD: 1
Rotatable Bonds: 3
TPSA: 58.12
cLogP: 3.61322
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Enamine SCR: Z951208878
Enamine REAL: Z951208878
Enamine Extended REAL: s_66____2307440____131942
Mcule: MCULE-4309183732
MolPort: MolPort-028-260-239

O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9

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O=C1C(=O)N(Cc2cccnc2)c2ccccc21

DAR-DIA-53551c05-5
0.326

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CSc1ccc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2cccnc2)cc1

RED-RED-10c9212c-46
0.321

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CN1CCCCCCN(Cc2cccnc2)[C@H]2CCC[C@H]2C1=O

MAT-POS-ea426761-26
0.290

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CCc1nc(C)c(CC(=O)NC2CCCN(Cc3cccnc3)C2)c(=O)[nH]1

MAR-TRE-c8530538-63
0.288

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Cc1ccc(NC2=C(c3ccccc3)C(=O)N(Cc3cccnc3)C2=O)c(C)c1

JAG-UCB-1d922829-2
0.283

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Cc1ccc(NC2=C(c3ccccc3)C(=O)N(Cc3cccnc3)C2=O)cc1Cl

JAG-UCB-1d922829-3
0.269

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Cc1ccc(NC2=C(c3ccccc3)C(=O)N(Cc3cccnc3)C2=O)cc1C

JAG-UCB-1d922829-1
0.264

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O=C(CCl)N1CCN(Cc2cccnc2)CC1

DRR-IMP-38dce17f-4
0.261

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NC(=O)[C@@H]1CN(Cc2cccnc2)C[C@H]1c1ccccc1

DUN-NEW-d8381160-1
0.255

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Cc1nc(C)c(CC(=O)NC(C)Cc2cccnc2)c(=O)[nH]1

MAR-TRE-c8530538-66
0.255

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Cc1ccccc1Cn1c(=O)n(Cc2cccnc2)c(=O)c2ncccc21

MAR-TRE-04c86cea-26
0.255

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O=C(C[C@H]1NC(=O)c2ccccc2NC1=O)Nc1cccnc1

MAR-TRE-3e4e6814-47
0.252

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O=c1c2ncccc2n(Cc2ccccc2F)c(=O)n1Cc1cccnc1

MAR-TRE-b77b7921-41
0.252

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O=c1c2ncccc2n(Cc2ccccc2)c(=O)n1Cc1cccnc1

MAR-TRE-04c86cea-50
0.250

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O=C(Nc1cccnc1)c1ccc2c(c1)C(=O)N(Cc1cccnc1)C2=O

MAR-TRE-b77b7921-70
0.250

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Cl[Au+]=c1n(Cc2cccnc2)ccn1Cc1cccnc1

MAR-TRE-d3c2bf0e-55
0.250

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Cc1cccc(-c2nnnn2C2CC2C)c1NC(=O)CCc1cccnc1

BAR-COM-4e090d3a-8
0.248

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O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)Nc1cccnc1

MAR-TRE-04c86cea-5
0.246

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ClCc1n[nH]cc1NCc1cccnc1

MAR-TRE-423310b6-46
0.244

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O=S(=O)(CCc1ccccc1)Nc1cccnc1

NAU-LAT-445f63e5-1
0.244

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C=CC(=O)N1CCN(Cc2cccnc2)CC1

SAD-SAT-b55127ae-4
0.244

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Cc1cc2c(=O)[nH]c(CSCC(=O)NCc3cccnc3)nc2s1

MAR-TRE-fd17a9b8-80
0.243

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CCc1c(C)nc2n(c1=O)CN(Cc1cccnc1)CN2c1ccc(F)cc1

MAT-POS-b5746674-127
0.243

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COc1cc(Cn2c(=O)n(Cc3cccnc3)c(=O)c3ncccc32)cc(OC)c1

MAR-TRE-d0525fbf-16
0.243

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Cc1ccncc1CN1C(=O)C(=O)c2ccccc21

DAR-DIA-53551c05-4
0.242

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O=C(C1CCCN(c2nccc(-c3cccnc3)n2)C1)N1CCOCC1

MAR-TRE-dab8f6ea-25
0.241

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O=c1c2ncccc2n(Cc2ccccc2Cl)c(=O)n1Cc1cccnc1

MAR-TRE-b77b7921-32
0.241

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O=c1c2ncccc2n(Cc2ccc(F)cc2)c(=O)n1Cc1cccnc1

MAR-TRE-b77b7921-49
0.240

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Cc1[nH]c2ccccc2c1[C@H]1c2ccccc2C(=O)N1CCC(=O)Nc1cccnc1

MAR-TRE-04c86cea-87
0.238

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Cc1ccc(C(=O)Cn2c(=O)n(Cc3cccnc3)c(=O)c3ncccc32)c(C)c1

MAR-TRE-04c86cea-59
0.235

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O=C(NCc1cccnc1)C1CCN(Cc2ccc3c(c2)OCO3)CC1

MAR-TRE-fd17a9b8-44
0.234

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Cc1ccc(C)c(Cn2c(=O)n(Cc3cccnc3)c(=O)c3ncccc32)c1

MAR-TRE-f6f5f473-11
0.234

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O=C(CC[C@H]1NC(=O)c2ccccc2NC1=O)Nc1cccnc1

MAR-TRE-4b834d9a-77
0.234

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CC(=O)N1Cc2ccccc2[C@H](c2ccccc2)[C@H]1Cc1cccnc1

JAV-UNI-4503e1e6-1
0.234

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ClCc1ncc(NCc2cccnc2)[nH]1

MAR-TRE-87acfbcc-76
0.233

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NC(=O)Cn1c(=O)n(Cc2cccnc2)c(=O)c2ncccc21

MAR-TRE-d0525fbf-73
0.233

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O=C1CC(c2cccnc2)CCN1c1ccccc1

DAR-DIA-fc970077-4
0.232

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NC(=O)[C@H]1CC(Cc2cccnc2)=C[C@H]1c1cccc(C(F)(F)F)c1

DAR-DIA-43a5904b-4
0.231

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Cc1nc2c(c(=O)[nH]1)CCN(C(=O)CCc1cccnc1)CC2

MAR-TRE-c8530538-100
0.231

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O=C(Nc1ccccc1)C1CCN(C(=O)C(Cl)Cc2cccnc2)CC1

BEN-DND-031a96cc-1
0.231

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Cc1ccc(CNC(=O)Cn2c(=O)n(Cc3cccnc3)c(=O)c3ncccc32)cc1

MAR-TRE-b77b7921-45
0.231

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Cc1cc(=O)[nH]c(CCNC(=O)CCc2cccnc2)n1

MAR-TRE-c8530538-17
0.231

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O=C(Cn1c(=O)n(Cc2cccnc2)c(=O)c2ncccc21)NC1CCCC1

MAR-TRE-b77b7921-13
0.230

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O=C(Cn1c(=O)n(Cc2cccnc2)c(=O)c2ncccc21)NCc1ccccc1

MAR-TRE-b77b7921-46
0.228

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CCc1ccc(CN(Cc2cccnc2)C(=O)C2CC(=O)Nc3ccccc32)cc1

MAT-POS-b5746674-1
0.228

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COc1cc(Cl)c(Cl)cc1CN1CCC(Cc2cccnc2)C1=O

JUL-TUD-06b2044f-78
0.227

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CC(=O)N1CCN(Cc2ccccc2)C2NC(=O)N(c3cccnc3)C21

NIM-UNI-36e12f95-2
0.227

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CC(C)[C@@H](C(=O)Nc1cccnc1)N1C(=O)c2ccccc2C1=O

MAR-TRE-3e4e6814-93
0.227

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

MAR-TRE-04c86cea-8
0.226

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Cc1nc(CN2C(=O)C(=O)c3cc(Br)ccc32)cs1

LOR-NOR-c954e7ad-1
0.224

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Cc1nc2c(c(=O)n1C)CN(C(=O)CCc1cccnc1)C2

MAR-TRE-c8530538-88
0.224

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CS(=O)(=O)NCCc1cccnc1

ANT-DIA-b7f58f21-1
0.224

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O=C1NC(c2cccnc2)CCN1c1ccccc1

DAR-DIA-fc970077-2
0.223

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O=C(Cc1cccnc1)Nc1cccc(OC2CC(=O)N2)c1

RAL-MED-2de63afb-1
0.223

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Cc1ccccc1C1c2ccccc2CN(C(=O)CCl)C1Cc1cccnc1

DAV-CRI-1c77f7a9-5
0.223

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O=c1cc(C2CC2)nc(-c2cccc(CN3CCCCC3c3cccnc3)c2)[nH]1

MAR-TRE-c8530538-20
0.223

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O=C(Cn1c(=O)n(Cc2cccnc2)c(=O)c2ncccc21)NCCc1ccccc1

MAR-TRE-b77b7921-25
0.222

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N#Cc1c[nH]nc1Cc1cccnc1

STE-UNK-dfade101-1
0.222

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Cc1ccc(NC(=O)Cn2c(=O)n(Cc3cccnc3)c(=O)c3ncccc32)cc1Cl

MAR-TRE-74c6519b-99
0.221

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O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2-c2cccnc2)CC1

PEI-IMP-ca0b2813-4
0.221

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O=C(CCN1Cc2ccccc2C1=O)Nc1cccnc1

MAR-TRE-74c6519b-42
0.221

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CN(C)c1ccc(N(Cc2ccsc2)C(=O)Cc2cccnc2)cc1

PET-UNK-55f647aa-3
0.221

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O=c1[nH]c(=O)n(Cc2ccccc2)c2[nH]c(=O)n(-c3cccnc3)c12

NIM-UNI-7f77122c-1
0.221

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ON(Cc1cccnc1)c1c[nH]nc1CCl

MAR-TRE-423310b6-43
0.221

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ON(Cc1cccnc1)c1cncnc1

MAR-TRE-85681e92-95
0.221

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O=C(Cn1c(=O)n(Cc2cccnc2)c(=O)c2ncccc21)NCc1ccc(F)cc1

MAR-TRE-74c6519b-2
0.220

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CCc1ccc(CN(Cc2cccnc2)C(=O)C2CCN(C(=O)CCl)CC2)cc1

SAD-SAT-29425be4-27
0.220

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O=c1c2ncccc2n(Cc2cccc(Cl)c2)c(=O)n1Cc1cccnc1

MAR-TRE-b77b7921-33
0.220

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Cc1nc2c(c(=O)[nH]1)CCN(C(=O)CCc1cccnc1)C2

MAR-TRE-c8530538-64
0.220

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COc1ccc(CN2CC(C(=O)Nc3cccnc3)CC2=O)cc1

MAR-TRE-2fd8122f-64
0.220

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Cc1cc(=O)[nH]c(CCNC(=O)CN(C)Cc2cccnc2)n1

MAR-TRE-c8530538-54
0.220

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Cc1ccc(-c2n[nH]cc2CNCc2cccnc2)cc1

AUS-ARG-7cfdce8f-6
0.220

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N[C@@H]1C[C@H](c2ccsc2)C[C@@H](Cc2cccnc2)O1

MIH-UNI-6b9ca91a-7
0.220

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Cc1ccc(Cl)cc1NC(=O)Cn1c(=O)n(Cc2cccnc2)c(=O)c2ncccc21

MAR-TRE-74c6519b-80
0.220

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COc1ccc(C2C(C(=O)Nc3cccnc3)=C(C)Nc3nnnn32)cc1

KEI-TRE-d5e2018a-57
0.219

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O=C(Nc1ccccc1)C1CCN(C(=O)C2OC2c2cccnc2)CC1

BEN-DND-031a96cc-3
0.219

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O=C(Cc1cccnc1)Nc1cc(Cl)ccc1O

BEN-DND-61647d40-18
0.219

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CN(CC(=O)NCc1nc2ccccc2c(=O)[nH]1)Cc1cccnc1

MAR-TRE-c8530538-92
0.218

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O=C(Cc1cccnc1)N1CCC[C@H]1c1noc(C2CC2)n1

JAG-UCB-cedd89ab-4
0.218

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O=C1NC(=O)N(c2cccnc2)C(=O)/C1=C/c1cc(Br)cs1

MAR-TRE-b77b7921-87
0.218

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O=C(C[C@H]1NC(=O)c2ccccc21)Nc1cccnc1

MAR-TRE-74c6519b-54
0.218

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O=C(Nc1ccccc1Cc1cccnc1)c1cncnc1

MAR-TRE-9d18ae8c-35
0.218

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COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3cccnc3)CC2)cc1Cl

MAR-TRE-fd17a9b8-92
0.217

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CC(C)(C)OC(=O)Nc1ccc(-c2ccccc2NC(=O)Nc2cccnc2)[nH]c1=O

HUB-UNK-9845d277-4
0.217

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O=C(Cn1c(=O)n(Cc2cccnc2)c(=O)c2ncccc21)NCc1ccccc1Cl

MAR-TRE-74c6519b-20
0.217

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N#Cc1ccc(O)c(NC(=O)Cc2cccnc2)c1

BEN-DND-61647d40-8
0.216

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O=C(Cc1cccnc1)N(c1cccc2cc[nH]c12)C1CCC(O)CC1

DUN-NEW-f8ce3686-15
0.216

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O=c1c(NCCc2cccnc2)nc2ccncc2n1Cc1ccccc1

MAR-TRE-04c86cea-83
0.216

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NC(=O)[C@H]1CC(Cc2cccnc2)=C[C@H]1c1cccc(Br)c1

DAR-DIA-43a5904b-2
0.215

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N[C@@H]1CCC[C@H](C(=O)NC[C@@H]2C[C@H]2C(=O)N(C(=O)Nc2ccccc2-c2cocn2)c2cccnc2)C1

MED-UNK-8b115213-1
0.215

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Cc1ccc(-c2noc(-c3cccn4c(=O)n(Cc5ccccc5)nc34)n2)cc1

KOV-VNK-5e1a909f-3
0.214

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O=C(CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)Nc1cccnc1

MAR-TRE-f6f5f473-2
0.213

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O=C(NCc1nc(CN2C(=O)c3ccccc3C2=O)cs1)c1cncnc1

MAR-TRE-66ac689e-53
0.213

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O=c1c(-c2cccnc2)coc2ccccc12

KTA-UNK-ec872bc6-5
0.213

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CCc1n[nH]c(=O)c(-c2nc(-c3c[nH]c4ncccc34)cs2)c1CC

RED-RED-10c9212c-10
0.212

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Cn1ccc2cccc(N(C(=O)Cc3cccnc3)C3CCC(O)CC3)c21

DUN-NEW-f8ce3686-18
0.212

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Cc1ccncc1NC(=O)CNC(=O)Cc1cccnc1

GAB-REV-70cc3ca5-13
0.212

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CNCc1cc(S(=O)(=O)c2cccnc2)c(-c2ccccc2F)n1-c1cc[nH]n1

MAK-UNK-0955449e-30
0.212

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CN1CCCC1c1cccnc1

KTA-UNK-dac325de-1
0.212

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Cc1ccncc1Cn1ccccc1=O

JAN-GHE-d851b096-6
0.211

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Discussion:

Contributor: Austin Clyde, Argonne National Laboratory - Tue, 31 Mar 2020 04:32:51 +0000