Molecule Details

SWA-SYN-40d44a84-4 View Submission
O=c1[nH]cccc1CNc1nc2ccccc2[nH]1
Molecular Properties
SMILES:
O=c1[nH]cccc1CNc1nc2ccccc2[nH]1
MW: 240.266
Fraction sp3: 0.08
HBA: 3
HBD: 3
Rotatable Bonds: 3
TPSA: 73.57
cLogP: 1.8633
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Enamine REAL: s_207____10150246____14323502
Enamine Extended REAL: s_207____10150246____14323502

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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Oc1ccccc1CNc1nc2ccccc2[nH]1

AAR-POS-0daf6b7e-25
0.590

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FC(F)c1ccccc1CNc1nc2ccccc2[nH]1

SWA-SYN-40d44a84-5
0.537

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O=S1(=O)CC(Oc2ccccc2CNc2nc3ccccc3[nH]2)C1

MAK-UNK-1bb0b7ee-12
0.487

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c1ccc(Oc2ccccc2CNc2nc3ccccc3[nH]2)nc1

MAK-UNK-1bb0b7ee-9
0.462

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CS(=O)(=O)c1ccc(CNc2nc3ccccc3[nH]2)s1

JAR-KUA-672ec752-12
0.446

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CCN(C)CNc1nc2ccccc2[nH]1

MAK-UNK-3ae66343-2
0.433

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Oc1ccc(CN2CCNCC2)cc1CNc1nc2ccccc2[nH]1

MAK-UNK-1ac43cfa-1
0.407

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c1ccc(C2(COc3ccccc3CNc3nc4ccccc4[nH]3)CCCC2)nc1

MAK-UNK-1bb0b7ee-5
0.404

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CC(=O)N[C@H](C(=O)NCC#CBr)[C@@H](C)Oc1ccccc1CNc1nc2ccccc2[nH]1

MAK-UNK-1bb0b7ee-14
0.378

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O=C(Nc1ccccc1Oc1ccccc1CNc1nc2ccccc2[nH]1)C1CCN(C(=O)CCl)CC1

MAK-UNK-a7992eb3-4
0.376

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c1ccc(OC2CCN(Cc3ccsc3)CC2)c(CNc2nc3ccccc3[nH]2)c1

MAK-UNK-a7992eb3-12
0.375

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CC1C(Oc2ccccc2CNc2nc3ccccc3[nH]2)CCCN1Cc1ccccc1

MAK-UNK-1bb0b7ee-15
0.374

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c1ccc(CN2CCOC(COc3ccccc3CNc3nc4ccccc4[nH]3)C2)cc1

MAK-UNK-a7992eb3-19
0.360

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CC(=O)NC(Cc1ccc(Oc2ccccc2CNc2nc3ccccc3[nH]2)cc1)C(=O)NCC#CBr

MAK-UNK-a7992eb3-25
0.346

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CC(O)CNCc1nc2ccccc2[nH]1

MAK-UNK-3ae66343-1
0.315

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O=C(Cc1cc(Cl)cc(OC2CC(=O)N2)c1)Nc1nc2ccccc2[nH]1

ALP-POS-a30bcdb4-1
0.312

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CS(=O)(=O)Cc1nc2ccccc2[nH]1

AAR-POS-0daf6b7e-39
0.309

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ClCc1ncc(NCc2nc3ccccc3[nH]2)[nH]1

MAR-TRE-87acfbcc-73
0.308

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O=C(O)CCc1nc2ccccc2[nH]1

MAR-TRE-ebcc4ad6-45
0.300

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O=C(NCc1nc2ccccc2[nH]1)c1cc(=O)[nH]c2ccccc12

ALP-UNI-ed5cdfd2-7
0.295

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O=C(Nc1nc2ccccc2[nH]1)C(CCC1CCCCC1)c1cccc(Cl)c1

ALP-POS-3fc1724e-8
0.293

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N#CCCSCc1nc2ccccc2[nH]1

MAR-TRE-14ce9fd6-30
0.289

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N#Cc1ccc(NC(=O)CSc2nc3ccccc3[nH]2)cc1

MAR-TRE-1c920f6f-65
0.287

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COc1ccc2c(C(=O)NNc3nc4ccccc4[nH]3)cc(=O)[nH]c2c1

ALP-UNI-ed5cdfd2-1
0.287

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O=C1CC(Oc2cc(Cl)cc(C(CCc3ccccc3)C(=O)Nc3nc4ccccc4[nH]3)c2)N1

ALP-POS-a30bcdb4-2
0.284

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O=C(NNc1nc2ccccc2[nH]1)c1cc(O)nc2ccccc12

WIL-UNI-d4749f31-37
0.284

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O=C(NNc1nc2ccccc2[nH]1)c1cc(=O)[nH]c2cc(F)ccc12

ALP-UNI-ed5cdfd2-2
0.283

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ClCc1n[nH]cc1NCc1nc2ccccc2[nH]1

MAR-TRE-423310b6-61
0.280

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NC(=O)CCCNC(=O)NCc1ccccc1-c1nc2ccccc2[nH]1

AAR-UNI-c25c2f1e-44
0.280

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O=C(Nc1ccccc1)c1cccc2[nH]c(NCc3ccccc3O)nc12

SWA-SYN-40d44a84-3
0.278

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Oc1ccccc1CN1CCN(c2nc3ccccc3[nH]2)CC1

SWA-SYN-40d44a84-1
0.277

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O=C(NNc1nc2ccccc2[nH]1)c1cc(=O)[nH]c2ccc(F)cc12

ALP-UNI-ed5cdfd2-3
0.277

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Cc1ccncc1NC(=O)Cc1nc2ccccc2[nH]1

GAB-REV-70cc3ca5-9
0.276

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CCc1nc(SCc2nc3ccccc3[nH]2)c(C#N)cc1C

MAR-TRE-1c920f6f-61
0.267

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C=CC(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1

SAD-SAT-f0a2747f-6
0.265

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O=C(C(Nc1nc2ccccc2[nH]1)c1ccccc1O)N1CCN(Cc2cccs2)CC1

MAK-UNK-b1d4dcd7-1
0.262

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COc1cc[n+](-c2nc3ccccc3[nH]2)c(CS)c1C

MAR-TRE-143fb005-25
0.262

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COc1cc[n+](-c2nc3ccccc3[nH]2)c(CS)c1

MAR-TRE-143fb005-30
0.262

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O=c1nc(Nc2cccnc2)[nH]c2ccccc12

IND-SYN-8bc6954a-3
0.259

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O=c1nc(Nc2cccnc2)[nH]c2ccccc12

SWA-SYN-59528602-1
0.259

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O=c1nc(Nc2cccnc2)[nH]c2ccccc12

IND-SYN-35527f5a-1
0.259

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Cl[Au+]=c1n(Cc2nc3ccccc3[nH]2)ccn1Cc1nc2ccccc2[nH]1

MAR-TRE-d3c2bf0e-16
0.256

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O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1

AAR-UNI-c25c2f1e-41
0.256

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O=C(NCCSc1ccccc1)NCc1nc2ccccc2[nH]1

AAR-UNI-c25c2f1e-58
0.256

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O=C(CNC(=O)NCCc1nc2ccccc2[nH]1)Nc1ccccc1

AAR-UNI-c25c2f1e-52
0.250

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COc1ccc[n+](-c2nc3ccccc3[nH]2)c1CS

MAR-TRE-143fb005-37
0.250

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O=C(NCC(=O)N1CCCC1c1nc2ccccc2[nH]1)C1CCCC1

RED-RED-10c9212c-55
0.247

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O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1nc2ccccc2[nH]1

AAR-UNI-c25c2f1e-57
0.247

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COc1cc[n+](-c2nc3ccccc3[nH]2)c(CS)c1OC

MAR-TRE-143fb005-31
0.247

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O=C(NC(Cc1ccc(O)cc1)c1nc2ccccc2[nH]1)c1cncnc1

MAR-TRE-9d18ae8c-20
0.242

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FC(F)(F)COc1cc[n+](-c2nc3ccccc3[nH]2)c(CS)c1

MAR-TRE-143fb005-16
0.242

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COc1cc(C)c[n+](-c2nc3ccccc3[nH]2)c1CS

MAR-TRE-143fb005-34
0.241

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Oc1nc(Cc2nc3ccccc3[nH]2)c(CCl)o1

MAR-TRE-8a25d817-28
0.241

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Cc1cc(-c2nc3ccccc3[nH]2)ccc1O

CAS-DEP-751a2458-2
0.241

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CC(=O)NCCc1c[nH]c2c(Cc3nc4ccccc4[nH]3)cc(F)cc12

GAB-REV-4a4e2ff3-3
0.240

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O=C(CCl)n1cc(-c2nc3ccccc3[nH]2)c2ccc(O)cc21

SEB-HKI-06b43755-1
0.239

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O=C(CCc1nc2ccccc2[nH]1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-41
0.236

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O=C(Cc1cc(Cl)cc2cc[nH]c12)Nc1cc(=O)[nH]c2ccccc12

NAU-LAT-30527ac5-3
0.235

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O=C(CCCNC(=O)c1cccc(F)c1)NCc1nc2ccccc2[nH]1

AAR-UNI-c25c2f1e-83
0.235

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COCCCOc1cc[n+](-c2nc3ccccc3[nH]2)c(CS)c1

MAR-TRE-143fb005-19
0.234

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COc1cccc(C(NC(=O)Cc2cccc(Cl)c2)c2nc3ccccc3[nH]2)c1

ALP-POS-ddb41b15-9
0.233

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N#Cc1cc2c(nc1SCc1nc3ccccc3[nH]1)CCC2

MAR-TRE-14ce9fd6-40
0.232

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COCCCOc1cc(CS)[n+](-c2nc3ccccc3[nH]2)cc1C

MAR-TRE-143fb005-24
0.229

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Cc1cccc(C(NC(=O)c2nc3ccccc3[nH]2)C(=O)Nc2cccnc2)c1O

MAK-UNK-c749d764-30
0.229

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O=C(CCc1nc2ccccc2[nH]1)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-66
0.228

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COc1cc(CS)[n+](-c2nc3ccccc3[nH]2)cc1C

MAR-TRE-143fb005-29
0.227

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O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccc2c(c1)C(=O)NC2=O

COM-UCB-8c7d23dc-2
0.224

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O=C(CCc1nc2ccccc2[nH]1)N1CCC(CCc2ccccc2)CC1

RED-RED-10c9212c-19
0.224

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O=C1CCCCC(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)N1

COM-UCB-1ef4e90e-3
0.224

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Cc1c(OCC(F)(F)F)cc[n+](-c2nc3ccccc3[nH]2)c1CS

MAR-TRE-143fb005-17
0.223

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CCNc1ncc(C#N)cc1NCc1c[nH]c2ccccc12

GAB-REV-df64cf17-18
0.223

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Cc1c[n+](-c2nc3ccccc3[nH]2)c(CS)cc1OCC(F)(F)F

MAR-TRE-143fb005-14
0.221

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COc1c(OCC(F)(F)F)cc[n+](-c2nc3ccccc3[nH]2)c1CS

MAR-TRE-143fb005-20
0.221

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COCCCOc1cc[n+](-c2nc3ccccc3[nH]2)c(CS)c1OC

MAR-TRE-143fb005-28
0.221

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O=C(Nc1ccccc1Sc1nc2ccccc2[nH]1)c1cncnc1

MAR-TRE-9d18ae8c-12
0.221

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CCc1nc(SCC(=O)Nc2ccccc2Cl)[nH]c(=O)c1C#N

MAR-TRE-a3327163-92
0.221

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COCCCOc1cc[n+](-c2nc3ccccc3[nH]2)c(CS)c1C

MAR-TRE-143fb005-13
0.219

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O=C(C1CCOc2cc(Cl)ccc21)N(CCc1ccc[nH]c1=O)c1cncc2ccccc12

ALP-POS-a0a4abd7-6
0.217

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Cn1c(NNC(=O)c2cc(=O)[nH]c3ccccc23)nc2ccccc21

ALP-UNI-ed5cdfd2-5
0.216

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O=C(NNc1nc2ccccc2s1)c1cc(=O)[nH]c2ccccc12

ALP-UNI-ed5cdfd2-8
0.216

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CCc1nc(SC(C)C(=O)Nc2ccccc2Cl)[nH]c(=O)c1C#N

MAR-TRE-a3327163-75
0.216

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O=C(NNc1nc2cc(F)c(F)cc2[nH]1)c1cc(=O)[nH]c2ccccc12

ALP-UNI-ed5cdfd2-6
0.212

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O=c1c(NCc2cccc(Cl)c2)c(-n2nnc3ccccc32)c1=O

DAR-DIA-2964957d-6
0.211

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COc1cc(CNC(=O)Cc2ncc[nH]2)c2ccccc2n1

BAR-COM-4e090d3a-22
0.211

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O=C(Cc1ccccc1Cl)Nc1cccnc1

MAK-UNK-a7b37c5e-1
0.210

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Oc1ccccc1CNc1nc2ccccc2n1CN1CCNCC1

MAK-UNK-1ac43cfa-2
0.208

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O=C(NCc1nc2ccccc2c(=O)[nH]1)C1CC(=O)N(Cc2ccncc2)C1

MAR-TRE-c8530538-4
0.208

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O=C(NNc1nc2ccccc2o1)c1cc(=O)[nH]c2ccccc12

ALP-UNI-ed5cdfd2-4
0.206

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CCc1nc(SCC(=O)Nc2cccc3ccccc23)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-70
0.206

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O=C(Cc1cc(Cl)cc(Oc2ccc[nH]c2=O)c1)Nc1cncc2ccccc12

RAL-THA-1d44ff04-12
0.202

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N#Cc1ccc(CSc2nc3ccccc3c(=O)[nH]2)cc1

MAR-TRE-14ce9fd6-13
0.200

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O=C(Cc1cccc(Cl)c1)Nc1n[nH]c2ccccc12

NAU-LAT-a5c7d7cb-10
0.200

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Cc1nc(C)c(CC(=O)NCCCNc2cccnc2)c(=O)[nH]1

MAR-TRE-c8530538-32
0.200

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O=c1[nH]c(-c2nnc[nH]2)nc2cc(-c3ccccc3Cl)sc12

RED-RED-10c9212c-29
0.200

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O=C(Cc1cccc(Cl)c1)Nc1n[nH]c2ccccc12

EDJ-MED-c8e7a002-11
0.200

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Cc1nc(-c2cccc(NCc3ccccc3C)c2)n[nH]1

RED-RED-10c9212c-28
0.200

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CN(C)C/C=C/C(=O)NCc1c[nH]c2ccccc12

ANT-OPE-ab37bd51-2
0.200

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O=C(NCCc1cccc2ccccc12)c1cc(=O)[nH]c2ccccc12

DAR-DIA-8e329c92-9
0.198

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O=C(CCn1c(=O)[nH]c2ccccc2c1=O)Nc1cccnc1

MAR-TRE-3e4e6814-100
0.198

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O=C(NCCNc1ccccc1)c1cc(=O)[nH]c2ccccc12

BEN-DND-7e92b6ca-4
0.198

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Discussion:

Contributor: Swarnendu Sasmal, Syngenta - Tue, 21 Apr 2020 04:19:11 +0000