Molecule Details

AUS-ARG-7cfdce8f-4 View Submission
COc1ccc2[nH]cc(C3CCN(C(C)c4cnccn4)CC3)c2c1
Molecular Properties
SMILES:
COc1ccc2[nH]cc(C3CCN(C(C)c4cnccn4)CC3)c2c1
MW: 336.439
Fraction sp3: 0.4
HBA: 4
HBD: 1
Rotatable Bonds: 4
TPSA: 54.04
cLogP: 3.9071
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Enamine SCR: Z1699712075
Enamine REAL: Z1699712075
Mcule: MCULE-9253663344
MolPort: MolPort-039-082-213

O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9

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CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1

TOM-OIS-cbf37265-3
0.323

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COc1ccc2[nH]cc(CN(C)C)c2c1

DAR-DIA-eace69ff-35
0.294

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COc1ccc2[nH]cc(CC(Nc3cncnc3)C(=O)O)c2c1

MAR-TRE-85681e92-20
0.294

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COc1ccc2[nH]cc(CCNC(C)=O)c2c1

MAR-UCB-195bc32d-21
0.290

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COc1ccc2[nH]cc(CCNC(C)=O)c2c1

ALE-ACE-2610ee4d-1
0.290

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COc1ccc2[nH]cc(CCNC(C)=O)c2c1

JOH-MSK-35a8745a-1
0.290

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

RED-RED-10c9212c-38
0.286

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COc1ccc2[nH]cc(CC(C(=O)O)n3ccn(C)c3=[Au+]Cl)c2c1

MAR-TRE-4f39ef4a-34
0.283

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COC(=O)C(Cc1c[nH]c2ccc(OC)cc12)NC(=O)c1cncnc1

MAR-TRE-c317dd82-38
0.283

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COCC(N)C(=O)N1CCC(c2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-69
0.283

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COc1ccc2[nH]cc(CCNC(=O)c3cncnc3)c2c1

MAR-TRE-be9ff7d2-73
0.282

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COc1ccc2[nH]cc(CCNS(C)(=O)=O)c2c1

MAR-UNI-9ca61fdc-1
0.277

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

MAR-TRE-be9ff7d2-7
0.276

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COc1ccc2[nH]cc(CCN)c2c1

JOH-MSK-a63bdd1d-7
0.276

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CC(C(=O)Nc1cccc(OC2CC(=O)N2)c1)c1cnccn1

BAR-COM-4e090d3a-53
0.269

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COc1ccc2[nH]cc(CCN(C)C)c2c1

MAR-UCB-195bc32d-23
0.267

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O=C(CN1CCC(c2c[nH]c3ncccc23)CC1)NCc1ccccn1

MAR-TRE-3159af1a-20
0.264

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

MAR-TRE-85681e92-12
0.262

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COc1ccc2[nH]cc(CCn3ccn(CCc4c[nH]c5ccc(OC)cc45)c3=[Au+]Cl)c2c1

MAR-TRE-d3c2bf0e-32
0.250

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COc1ccnc(C(F)C2CCN(C(C)=O)CC2)c1

JON-UNI-bb9dc649-13
0.237

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COc1ccc(NC(=O)C[C@@H](C)CC(=O)Nc2cccnc2)c(OC)c1

MAR-TRE-3e4e6814-6
0.236

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C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12

MAR-TRE-fffca54f-89
0.230

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CC(NC(=O)c1ccccc1OC1CCCCC1)c1cnccn1

BAR-COM-4e090d3a-26
0.229

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COc1ccc2[nH]c3c(c2c1)CCN3C(C)=O

JOH-MEM-5e386bbd-4
0.227

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

BAR-COM-4e090d3a-20
0.226

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COc1cccc(N(C(C)C(=O)Nc2cccnc2)S(C)(=O)=O)c1

KEI-TRE-d5e2018a-34
0.224

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COc1ccc2[nH]c3c(c2c1)CCNC3

JOH-MSK-a63bdd1d-8
0.223

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COc1ccc2cncc(NC(=O)Cc3cc(Cl)cc(OC4CC(=O)N4)c3)c2c1

ALF-EVA-0b412456-2
0.220

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COc1cccc(C2C(C(=O)Nc3cccnc3)CC(=O)N2C2CC2)c1

MAR-TRE-2fd8122f-87
0.217

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COc1cccc(CNC(=O)Cn2c(=O)c3cc(C4CC4)nn3c3ncccc32)c1

MAR-TRE-b77b7921-10
0.214

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CC(=O)N1Cc2ccccc2C(c2cc3[nH]cc(C4CC4)c3cc2Cl)C1

DOU-UNK-b5326f8f-14
0.214

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C=CN(c1cnccc1C)[C@@H](O)[C@@H](C)C1CN=Cc2cc(OC)ccc21

AUS-WAB-916db9c0-1
0.214

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COc1cc(OC)cc(N2CC(C(=O)Nc3cccnc3)CC2=O)c1

MAR-TRE-2fd8122f-42
0.213

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COc1ccc2oc(C3CC3)cc(=O)c2c1

LYN-UNI-c2dd631d-10
0.213

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COc1ccc(N(C(C)C(=O)Nc2cccnc2)S(C)(=O)=O)cc1

KEI-TRE-d5e2018a-27
0.212

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COc1ccc(N([C@H](C)C(=O)Nc2cccnc2)S(C)(=O)=O)cc1

MAR-TRE-7f7bb9f0-16
0.212

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COc1ccc2[nH]c(I)c(CCNC(C)=O)c2c1

MAR-UCB-195bc32d-20
0.210

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COc1ccc2c(c1)CC(C)CC2NC(=O)c1cncnc1

MAR-TRE-9d18ae8c-90
0.210

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COc1cccc(C2OCCCC2NC(=O)c2cncnc2)c1

MAR-TRE-799db12b-92
0.209

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COc1cccc(CNC(=O)Cn2c(=O)n(C3CCCCC3)c3ncccc32)c1

MAR-TRE-04c86cea-20
0.208

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COc1ccc2cncc(NC(=O)[C@@H]3CCNc4cc(Cl)c(Cl)cc43)c2c1

EDJ-MED-611d11e7-8
0.207

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COc1ccc2cncc(NC(=O)C3CCNc4cc(Cl)c(Cl)cc43)c2c1

MAT-POS-96f51285-6
0.207

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COc1ccc2cncc(NC(=O)[C@H]3CCNc4cc(Cl)c(Cl)cc43)c2c1

MAT-POS-ec6d90b7-6
0.207

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COc1ccc2c(NC(=O)C3CCS(=O)(=O)c4ccc(Cl)cc43)cncc2c1

ALP-POS-6f6ae286-7
0.207

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COc1ccc2c(NC(=O)C3CCS(=O)(=O)c4ccc(Cl)cc43)cncc2c1

EDG-MED-f9979214-2
0.207

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COc1ccc2c(ccn2CC(=O)Nc2cccnc2)c1

MAR-TRE-67513f76-55
0.206

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COc1cccc(CO[C@@H](C)C(=O)N2CC(=O)Nc3cccnc32)c1

MAR-TRE-4b834d9a-17
0.205

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COc1ccc2oc(C3CCCC3)cc(=O)c2c1

LYN-UNI-0d9431a4-2
0.204

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CC(c1cccc(F)c1)N1CCN(c2cc(C(F)(F)F)nc(-c3cccnc3)n2)CC1

JAR-KUA-8c13982c-1
0.203

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COc1ccc(C(Cc2cnn(C)c2)C(=O)Nc2c[nH]c3ccccc23)cc1

ALP-POS-a3de0cb1-14
0.203

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COc1ccc(OC)c(C2C(C(=O)Nc3cccnc3)=C(C)Nc3ncnn32)c1

KEI-TRE-d5e2018a-72
0.203

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

JOH-MSK-a63bdd1d-5
0.202

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COc1ccc(C2C(C(=O)Nc3cccnc3)CC(=O)N2C)cc1

MAR-TRE-2fd8122f-50
0.202

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COc1ccc(N(C(C)C(=O)Nc2cccnc2)S(C)(=O)=O)cc1OC

KEI-TRE-d5e2018a-80
0.202

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COc1ccc(N2CC(C(=O)Nc3cccnc3)CC2=O)c(OC)c1

KEI-TRE-d5e2018a-49
0.202

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COc1cc(CC(=O)Nc2cnccc2C)cc(OC2CC(=O)N2)c1

RAL-THA-901e9a10-5
0.202

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COc1ccc(C2C(C(=O)Nc3cccnc3)CC(=O)N2C2CC2)cc1

MAR-TRE-2fd8122f-48
0.202

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COc1ccc(CNC(=O)Cn2c(=O)n(C3CCCC3)c3ncccc32)cc1

MAR-TRE-04c86cea-56
0.202

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COc1ccc2c(c1)C(C(=O)Nc1cnccc1-n1cccn1)CCC2

BAR-COM-0f94fc3d-43
0.200

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CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CN1CCOCC1

MAT-POS-b5746674-64
0.200

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Cc1ccncc1NC(=O)CC(c1csc(C#N)c1)N1CCC(O)CC1

TRY-UNI-9f475305-2
0.200

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Cc1ccncc1C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b72a1bbc-17
0.200

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COc1ccc2oc(C3CCCCC3)cc(=O)c2c1

LYN-UNI-c2dd631d-4
0.200

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O=C1NCC(c2c[nH]c3ccc(F)cc23)N2CCN(CC2)C(=O)C1c1c[nH]c2ncccc12

MAK-UNK-10572812-5
0.198

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COc1cccc(C(NC(=O)c2cncnc2)c2ccccn2)c1

MAR-TRE-92684b97-12
0.198

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COc1cc(NC(=O)Cc2c[nH]c3ncccc23)cc(OC)c1

MAR-TRE-3159af1a-33
0.198

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CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(C)=O

MAT-POS-b5746674-65
0.198

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COc1ccc2cc([C@H](C)C(=O)O)ccc2c1

EVA-UNK-a6bd3264-1
0.198

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CNCc1cc(-c2ccccc2F)n(S(=O)(=CC(C)N(C)C(=O)C2CCN(C(=O)CCl)CC2)c2cccnc2)c1

MAK-UNK-8fdbca50-5
0.197

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COc1cccc(-c2cc(CC(=O)Nc3cccnc3)no2)c1

MAR-TRE-3e4e6814-79
0.196

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COc1cc(OC)cc(N2CCC(NC(=O)c3cncnc3)C2=O)c1

MAR-TRE-c317dd82-14
0.196

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COc1ccc(C2CC(C)N(S(=O)(=O)c3cccnc3)C2)cc1

AUS-ARG-7cfdce8f-2
0.196

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O=C(c1cnccn1)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-11
0.196

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CC(Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)C(C)N(C)C(=O)C1CCN(C(=O)CCl)CC1

MAK-UNK-8fdbca50-2
0.196

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COc1ccc2cncc(NC(=O)[C@@H]3CNC(=O)c4ccc(Cl)cc43)c2c1

PET-UNK-fe31e24a-1
0.195

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COc1ccc2cncc(NC(=O)C3CNC(=O)c4ccc(Cl)cc43)c2c1

ALP-POS-f1807566-2
0.195

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

MAR-TRE-d0525fbf-16
0.195

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

RAL-MED-2de63afb-16
0.194

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COc1cccc(Cc2c[nH]c3ncccc23)c1

MAR-UCB-195bc32d-10
0.194

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Cc1ccc(OCCC(C)N2CCC(O)CC2)cc1

MAK-UNK-acefcb18-17
0.194

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COc1cccc(CNC(=O)Cn2c(=O)n(-c3ccc(C)cc3)c3ncccc32)c1

MAR-TRE-04c86cea-33
0.194

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

SAD-SAT-24589cd1-9
0.193

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COc1ccc2cc(CC(C)NC(=O)c3cncnc3)ccc2c1

MAR-TRE-92684b97-92
0.193

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COc1cccc(CNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)c1

MAR-TRE-d0525fbf-68
0.192

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COc1ccc2c3c([nH]c2c1)C(C)=NCC3

MAR-UCB-195bc32d-15
0.192

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CC(NCc1c[nH]c2nccnc12)c1cc(F)ccc1N1CCC(O)CC1

RED-RED-10c9212c-52
0.192

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COc1ccc2n[nH]c(NC(=O)C3CCOc4ccc(Cl)cc43)c2c1

JAG-UCB-52b62a6f-8
0.192

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

MAR-TRE-9d18ae8c-86
0.191

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COc1ccc(CNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)c(OC)c1

MAR-TRE-d0525fbf-71
0.190

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COc1cccc(NC(=O)Cn2c(=O)c3cc(C4CC4)nn3c3ncccc32)c1

MAR-TRE-74c6519b-88
0.190

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COc1ccc2c(CCn3ccn(CCc4c[nH]c5cc(OC)ccc45)c3=[Au+]Cl)c[nH]c2c1

MAR-TRE-d3c2bf0e-19
0.190

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COc1cccc(C(F)C2CCN(C(C)=O)CC2)c1

JON-UNI-bb9dc649-6
0.190

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O=C1CC(c2cccnc2)CCN1c1ccccc1

DAR-DIA-fc970077-4
0.190

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COc1cccc(-c2nc(CC#N)n[nH]2)c1

MAR-TRE-0fda4e82-65
0.190

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COc1cccc(CNC(=O)Cn2c(=O)c(=O)n(C)c3ncccc32)c1

MAR-TRE-4b834d9a-3
0.190

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COc1cccc([C@H](CNC(=O)C(=O)Nc2cccnc2)OC)c1

MAR-TRE-4b834d9a-73
0.189

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COc1ccccc1CNC(=O)Cn1c(=O)c2cc(C3CC3)nn2c2ncccc21

MAR-TRE-b77b7921-19
0.189

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CS(=O)(=O)Nc1cnccc1C1CC1

IND-SYN-2c708b29-3
0.189

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COc1cccc(N(C(=O)CCl)C(C(=O)NC2CCCCC2)c2cccnc2)c1

JAN-GHE-76def03c-3
0.189

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Discussion:

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