Molecule Details

BAR-COM-4e090d3a-42 View Submission
O=C(NCc1ccno1)c1ccccc1Oc1ccc(Cl)cc1Cl
Molecular Properties
SMILES:
O=C(NCc1ccno1)c1ccccc1Oc1ccc(Cl)cc1Cl
MW: 363.2
Fraction sp3: 0.06
HBA: 4
HBD: 1
Rotatable Bonds: 5
TPSA: 64.36
cLogP: 4.7037
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Enamine REAL: Z1673773262
Enamine Extended REAL: s_527____8331890____2009458
Order Status
Ordered: 2020-03-31
Synthesis Location: enamine
Shipped: 2020-05-13

O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11

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O=C(NCc1ccno1)c1ccccc1OC1CCCCC1

BAR-COM-4e090d3a-65
0.494

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Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl

MAK-UNK-0cb6a3ad-12
0.320

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O=C(NC(Cc1ccccc1)C(=O)NCc1ccno1)OCc1ccccc1

BAR-COM-4e090d3a-19
0.302

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N#CCOc1ccccc1C(=O)NCc1cnsc1

BAR-COM-4e090d3a-49
0.281

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O=C(NCc1noc2ccccc12)c1ccccc1OCC1CC1

BAR-COM-4e090d3a-43
0.277

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O=C1CCCC(CCOc2ccccc2C(=O)NCc2ncco2)N1

MAR-UNI-cd28c081-1
0.264

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CC(Oc1ccc(Cl)cc1Cl)C(=O)Nc1cccc2cccnc12

UNK-UNK-2ede4078-16
0.255

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O=C(Nc1cccnc1)c1cc(Cl)ccc1Oc1ccccc1

CHR-SOS-7098f804-16
0.253

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COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2ccc(Cl)cc12

MAT-POS-590ac91e-42
0.250

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CNC(=O)COc1ccccc1C(=O)Nc1cccnc1

KEI-TRE-d5e2018a-44
0.247

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C=C(Cc1ccno1)C(=O)N1CCN(Cc2cccc(Cl)c2)CC1

SEA-TRI-9e600f3c-1
0.240

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O=C(NCC(O)Cn1ccnn1)c1ccccc1OC1CCC1

BAR-COM-4e090d3a-34
0.240

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O=C(Nc1ccccc1C(=O)NCc1ccco1)c1cncnc1

MAR-TRE-799db12b-60
0.240

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CC(NC(=O)c1ccccc1OCC(N)=O)c1cnn(C)c1

BAR-COM-4e090d3a-62
0.240

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COc1ccc(Cl)cc1OCCNC(=O)c1cncc2ccccc12

MAT-POS-54c4bf04-2
0.239

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CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(Cc2ccno2)C(=O)c2ccc(Cl)cc21

PET-UNK-f360ae44-2
0.233

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COC1(C(=O)Nc2cncc3ccccc23)CN(Cc2ccno2)C(=O)c2ccc(Cl)cc21

PET-UNK-f360ae44-10
0.233

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O=C(NCc1cccc(Cl)c1)c1cncc2ccccc12

ALP-POS-76eab5ce-2
0.232

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CCCCOc1ccc(Cl)cc1CC(=O)Nc1cnccc1C

EDG-MED-0da5ad92-7
0.231

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Cc1ccncc1NC(=O)CCNC(=O)c1ccccc1F

PET-SGC-2e937068-1
0.230

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CCc1ccccc1NC(=O)COc1ccccc1C(=O)Nc1cccnc1

KEI-TRE-d5e2018a-98
0.229

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O=C(NCC1CCOCC1)c1cnc(Nc2ccc(Cl)cc2Cl)nc1C(F)(F)F

MAR-TRE-3724962b-5
0.228

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CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(N)=O

MAR-TRE-fd17a9b8-33
0.225

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O=C(Cc1cncc2ccccc12)NCc1cc(Cl)ccc1F

DAR-DIA-6a49afbe-8
0.225

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COc1ccc(Cl)cc1OCCNC(=O)c1cc(=O)[nH]c2ccccc12

ALP-POS-05819dc4-1
0.225

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COc1c(Cl)cccc1OCCNC(=O)c1cc(=O)[nH]c2ccccc12

ALP-POS-3fc1724e-1
0.225

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NS(=O)(=O)c1ccc(Cl)c(C(=O)NCc2ccc(F)c(F)c2)c1

WIL-UNI-1faa9b10-33
0.224

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N#Cc1ccsc1NC(=O)CCCOc1ccc(Cl)cc1Cl

MAR-TRE-6c5ef77a-43
0.223

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Cc1nc(CC(=O)NCc2ccc(F)c(Cl)c2)no1

JUL-TUD-06b2044f-138
0.222

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O=C(NCCc1ccncc1)c1ccccc1F

AAR-POS-d2a4d1df-10
0.222

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CC1(C)Cc2cccc(OCCNC(=O)c3cc(=O)[nH]c4ccc(Cl)cc34)c2O1

MAT-POS-590ac91e-53
0.221

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COc1ccc(Cl)cc1CC(=O)Nc1cn(C)c(=O)c2ccccc12

MAT-POS-3b92565d-7
0.221

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O=C(OCC(O)CO)c1ccccc1Nc1ccnc2cc(Cl)ccc12

LON-WEI-1908424e-17
0.220

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COC(=O)C(C(=O)Nc1cnccc1C)c1cccc(Cl)c1

MAT-POS-1e5f28a7-1
0.218

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O=C(N[C@H](CN1N=CC(O)C1=O)c1cc(O)on1)c1ccccc1

JAR-IMP-dd656357-4
0.217

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NS(=O)(=O)c1cccc(Oc2ccc(Cl)cc2C(=O)Nc2cccnc2)c1

CHR-SOS-7098f804-17
0.216

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Cc1noc(C)c1COc1ccccc1C(=O)NC(C)c1nnc2ncccn12

BAR-COM-4e090d3a-9
0.215

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CC1CCOC2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12

MAR-TRE-ebcc4ad6-29
0.215

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O=C(NCCOc1cc(Cl)cc(Oc2cccnc2)c1)c1cc(=O)[nH]c2ccccc12

ERI-UCB-ce40166b-20
0.215

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O=C(Nc1cncc2ccccc12)[C@@H]1CN(Cc2ccno2)C(=O)c2ccc(Cl)cc21

PET-UNK-37251634-2
0.214

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O=C(Nc1cncc2ccccc12)C1CN(Cc2ccno2)C(=O)c2ccc(Cl)cc21

PET-UNK-37251634-10
0.214

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COC(=O)C(NC(=O)c1cncnc1)c1ccc(Cl)cc1Cl

MAR-TRE-a9136c7b-91
0.214

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COc1ccc(Cl)cc1OCCNC(=O)c1cc(=O)[nH]c2cccc(OC)c12

EDJ-MED-edeb0d3a-2
0.214

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COc1ccc(Cl)cc1OCCNC(=O)c1cc(=O)[nH]c2cccc(OC)c12

MAT-POS-3b536971-1
0.214

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O=C(Cc1cncc2ccccc12)NCc1cc(Cl)ccc1Cl

DAR-DIA-6a49afbe-7
0.214

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CCNC(=O)c1cc(S(=O)(=O)NCc2ccco2)ccc1OC

MAR-TRE-fd17a9b8-60
0.214

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COc1ccc(Cl)cc1OCCNC(=O)C1C(=O)Nc2ccccc21

VLA-UNK-eaa804fd-1
0.213

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COc1ccc(Cl)cc1N(CC(=O)Nc1cccnc1)S(=O)(=O)c1ccccc1

MAR-TRE-4b834d9a-79
0.212

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O=C(NCCNc1cccnn1)c1ccccc1NS(=O)(=O)c1cc(F)ccc1F

BAR-COM-4e090d3a-10
0.212

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1C(F)F

SAM-UNK-2684b532-11
0.212

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O=C(NCc1c(Cl)oc2ccccc12)c1cncnc1

MAR-TRE-4f781e27-100
0.212

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O=C(NCn1ccccc1=O)C1CCOc2ccc(Cl)cc21

VLA-UNK-0ffe3317-2
0.211

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O=C(NC(C(=O)O)c1ccc(Cl)cc1Cl)c1cncnc1

MAR-TRE-a9136c7b-66
0.211

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N#Cc1ccccc1CNC(=O)c1conc1CCl

MAR-TRE-a78003aa-46
0.210

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COc1cc(Cl)ccc1C(NC(=O)c1cncnc1)c1ccccc1

MAR-TRE-92684b97-32
0.210

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O=C(Nc1ccccc1Cl)c1cc(Cl)ccc1O

CHR-SOS-7098f804-4
0.209

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COc1ccccc1OC[C@H](C(=O)Nc1cnccc1C)c1cccc(Cl)c1

ADA-UCB-6c2cb422-9
0.209

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COCCn1cc(CC(=O)Nc2cc(Cl)ccc2C)c2cccnc21

MAR-TRE-3159af1a-46
0.209

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Cc1ccncc1CC(=O)Nc1cccc(Cl)c1

EDJ-MED-49816e9b-1
0.208

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NS(=O)(=O)c1ccccc1C(=O)NC[C@@H]1CCCO1

WIL-NOV-066c4001-1
0.208

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O=C(NCc1nncn1C1CC1)c1cccc(Cl)c1

NAU-LAT-e1818702-11
0.208

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NS(=O)(=O)c1cc(C(=O)NCc2c(F)cccc2Cl)ccc1F

WIL-UNI-1faa9b10-25
0.208

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COc1ccc(Cl)cc1CC(=O)Nn1cnc2ccccc21

MAT-POS-3b92565d-10
0.208

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CC[C@@H](O)CN(C(=O)Cc1cccc(Cl)c1)c1cnccc1C

BAR-COM-ebf5acce-3
0.208

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CC(NC(=O)NCc1cc(S(N)(=O)=O)ccc1F)c1ccccc1Cl

WIL-UNI-1faa9b10-49
0.208

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O=C(CCl)NC(CO)c1cccc(Cl)c1

DAV-CRI-3edb475e-4
0.207

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CC(C)Oc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2ccno2)c2cccnc2)cc1

WIL-UNI-de614146-9
0.206

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O=C1c2ccc(Cl)cc2[C@@]2(CCN(c3cncc4ccccc34)C2=O)CN1Cc1ccno1

PET-UNK-37c7074c-1
0.206

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O=C1c2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)CN1Cc1ccno1

PET-UNK-37c7074c-3
0.206

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COc1ccccc1OCCNC(=O)c1cc(=O)ccn1C

PET-UNK-752bebd6-1
0.206

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COc1ccc(Cl)cc1OCCNC(=O)c1cc[nH]c(=O)c1

BEN-DND-b89db3f2-4
0.206

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COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

MAT-POS-bbbbc21a-1
0.206

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COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-29
0.206

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COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

MAT-POS-3b92565d-1
0.206

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COc1ccccc1OCCN(C)C(=O)c1cc(=O)[nH]c2ccc(Cl)cc12

MAT-POS-590ac91e-43
0.205

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O=C(Cc1ccccc1Cl)NCCn1c(=O)n(Cc2ccc(F)cc2)c2cccnc21

MAR-TRE-04c86cea-88
0.205

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O=C(Nc1cnccc1Cl)c1cccc(Cl)c1

CHR-SOS-7098f804-21
0.204

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Cc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-27
0.204

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O=C(O)c1ccccc1C(=O)/N=c1\sccn1Cc1ccc(Cl)cc1Cl

MAR-LAB-ff9967db-14
0.204

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CC(NC(=O)c1ccccc1OC1CCCCC1)c1cnccn1

BAR-COM-4e090d3a-26
0.204

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COCCn1cc(CCNC(=O)c2ccccc2F)c2cccnc21

MAR-TRE-3159af1a-68
0.204

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O=C(Cc1cn[nH]c1)Nc1cccc(Cl)c1

MIC-UNK-66895286-2
0.202

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O=C(Oc1cncc(Cl)c1)c1ccc(-c2ccc(Cl)cc2)o1

OLE-CAR-5b17bec5-5
0.202

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COc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)NC(C)C

MAR-TRE-fd17a9b8-46
0.202

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COc1cc2cncc(C(=O)NCc3cc(Cl)cc(Cl)c3)c2cc1OC

JUL-TUD-06b2044f-80
0.202

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CC(=O)NCc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

RAL-THA-6b94ceba-5
0.202

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COc1ccc(Cl)cc1OCCNC(=O)C1(C)C(=O)Nc2cccc(OC)c21

VLA-UNK-eaa804fd-2
0.202

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Cc1c(C(=O)NC(CC(=O)O)c2cccc(Cl)c2)cnc2ccccc12

BAR-COM-0f94fc3d-55
0.202

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COc1ccc(Cl)cc1CC(=O)Nc1cc(=O)[nH]c2ccccc12

MAT-POS-3b92565d-4
0.202

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COc1ccc(Cl)cc1CC(=O)Nc1cc(=O)[nH]c2ccccc12

MAT-POS-e1b5ac6b-2
0.202

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CC(Oc1nncc2ccccc12)C(=O)Nc1ccc(Cl)cc1Cl

UNK-UNK-2ede4078-4
0.202

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O=C(NCc1cnn2ccccc12)c1cccnc1OCCO

BAR-COM-4e090d3a-40
0.202

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COc1ccc(Cl)cc1OCCN(C)C(=O)c1cc(=O)[nH]c2ccccc12

BEN-DND-b89db3f2-5
0.202

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COc1ccc(Cl)cc1OCCN(C)C(=O)c1cc(=O)[nH]c2ccccc12

EDJ-MED-edeb0d3a-1
0.202

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CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1

AAR-POS-dddeddbf-4
0.200

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O=C(NCc1cc(Cl)cc(Cl)c1O)c1cncnc1

MAR-TRE-e82e6c98-57
0.200

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O=C(NCCOc1csc(CCl)n1)c1cc(O)ccc1O

MAR-TRE-36bf7dba-46
0.200

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CC(C)c1ccncc1NC(=O)Cc1cccc(Cl)c1

MAT-POS-bb423b95-5
0.200

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O=C(O)c1ccc(F)c(CNC(=O)c2cncnc2)c1

MAR-TRE-8190bb11-42
0.200

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CS(=O)(=O)NCCOc1cc2ccncc2cc1Oc1ccccc1F

MAK-UNK-0955449e-1
0.200

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Discussion:

Contributor: Bart Lenselink, compchemist - Thu, 26 Mar 2020 20:42:39 +0000