Molecule Details

ANT-DIA-045cfdc4-4 View Submission
O=C(NCc1ccccn1)[C@H]1CCC[C@H]1c1ccsc1
Molecular Properties
SMILES:
O=C(NCc1ccccn1)[C@H]1CCC[C@H]1c1ccsc1
MW: 286.4
Fraction sp3: 0.38
HBA: 3
HBD: 1
Rotatable Bonds: 4
TPSA: 41.99
cLogP: 3.3432
Covalent Warhead: ✗
Covalent Fragment: ✗

NC(=O)[C@H]1CCC[C@H]1c1ccsc1

AAR-POS-d2a4d1df-14

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O=C(NCc1cccnc1)[C@H]1CCC[C@H]1c1ccsc1

ANT-DIA-045cfdc4-5
0.600

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COCCNC(=O)[C@H]1CCC[C@H]1c1ccsc1

ANT-DIA-045cfdc4-2
0.548

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CNC(=O)[C@H]1CCC[C@H]1c1ccsc1

ANT-DIA-045cfdc4-1
0.545

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O=C(Nc1cncnc1)[C@H]1CCC[C@H]1c1ccsc1

ANT-DIA-045cfdc4-3
0.481

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NC(=O)[C@H]1CCC[C@H]1c1ccsc1

AAR-POS-d2a4d1df-14
0.470

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O=C(NCc1ccccn1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-8aee1169-1
0.379

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O=C(NCc1ccccn1)[C@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-52f1549c-1
0.379

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O=C(NCc1ccccn1)C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1c1ccsc1

MAR-SOS-c7881798-8
0.362

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O=C(NCc1ccccn1)C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1c1ccsc1

MAR-SOS-82e3a7c7-7
0.362

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CN1C(=O)[C@@H](CC(=O)NCc2ccccn2)Sc2ncccc21

MAR-TRE-d0525fbf-96
0.348

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O=C(CCCCC1SCC2NC(=O)NC21)NCc1ccccn1

MAR-TRE-fd17a9b8-70
0.323

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NC(=O)[C@H]1CN(Cc2ccncc2)C[C@H]1c1ccsc1

ANN-UNI-26382800-7
0.307

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O=C(NCCN1CCN(c2ccccc2)CC1)NCc1ccccn1

TRI-UNI-97428359-1
0.304

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Cc1cccc(NC(=O)NCCC(=O)NCc2ccccn2)c1

AAR-UNI-c25c2f1e-98
0.304

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NC(=O)[C@H]1C[C@H](O)C[C@H]1c1ccsc1

MED-UNK-28939ac5-1
0.303

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O=C(NCc1ccccn1)C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1Cc1ccccn1

MAR-SOS-c7881798-5
0.302

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O=C(NCc1ccccn1)C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1Cc1ccccn1

MAR-SOS-82e3a7c7-8
0.302

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O=C(NCc1ccccn1)N1CCc2cc(Cl)c(Cl)cc21

JUL-TUD-06b2044f-155
0.297

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NC(=O)C1CC(c2ccnc(Cl)c2NC(=O)CCl)CC1c1ccsc1

NIR-THE-99f25457-4
0.293

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

MAR-TRE-3159af1a-20
0.290

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Cc1ccc(SCC(=O)NCC(=O)NCc2ccccn2)cc1

AAR-UNI-c25c2f1e-54
0.286

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Cn1cc(NC(=O)NCc2ccccn2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-49
0.280

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Cn1cc(NC(=O)NCc2ccccn2)c2ccccc2c1=O

LON-WEI-4d77710c-49
0.280

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C=CC(=O)NC1CC[C@@H](c2ccsc2)[C@H]1C(N)=O

LON-WEI-af038623-5
0.279

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Cc1ccc(N2CCN(CCNC(=O)NCc3ccccn3)CC2)cc1

TRI-UNI-97428359-2
0.278

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COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccccn3)cc2)cc1

MAR-TRE-fd17a9b8-31
0.278

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N=C(N)CC[C@H]1CC[C@H](C(N)=O)[C@@H]1c1ccsc1

LIZ-THE-60ec5b32-1
0.277

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Cn1ccc(C(=O)NC(Cc2ccccc2)C(=O)C(=O)NCc2ccccn2)n1

MAR-SOS-c7881798-6
0.275

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Cn1ccc(C(=O)NC(Cc2ccccc2)C(=O)C(=O)NCc2ccccn2)n1

MAR-SOS-82e3a7c7-6
0.275

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CNC(=O)[C@@H]1CCC[C@H]1c1ccsc1-c1ncc(NC)cn1

BEN-VAN-d2b455e2-7
0.272

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NC(=O)C1CCC(c2nncs2)C1c1ccsc1

SCO-VAN-260d9628-3
0.271

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O=C(NCCN1CCN(c2ccc(C(F)(F)F)cc2)CC1)NCc1ccccn1

TRI-UNI-97428359-3
0.270

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CS(=O)(=O)NCC1CC[C@H](C(N)=O)[C@@H]1c1ccsc1

ASH-UNK-40b46b30-2
0.267

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C=CC(=O)NC1CC[C@H](C(N)=O)[C@@H]1c1ccsc1

LON-WEI-af038623-4
0.267

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CC(NC(=O)C(=O)NCc1ccccn1)c1cc(Cl)cc(-c2ccc(S(N)(=O)=O)cc2)c1

EDJ-MED-f073a5ff-3
0.267

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Cc1ccncc1NC(=O)C[C@@H]1CC[C@H](C(N)=O)[C@@H]1c1ccsc1

PET-SGC-a3e47117-1
0.265

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COCCCO[C@H]1C[C@H](C(N)=O)[C@H](c2ccsc2)C1

MED-UNK-28939ac5-7
0.264

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Cc1ccncc1NC(=O)CCc1ccccn1

BEN-DND-93268d01-4
0.261

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c1ccc(OC2CCN(Cc3ccsc3)CC2)nc1

MAK-UNK-a7992eb3-16
0.261

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O=C(CCl)N1CCN(Cc2ccccn2)CC1

DRR-IMP-38dce17f-5
0.259

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COc1cc2c(cc1OC)CN1C(=O)N(CCC(=O)NCc3ccccn3)C(=O)[C@@H]1C2

MAR-TRE-e86a56b5-33
0.257

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NC(=O)C1CCCC1c1ccccc1CNC(=O)CCl

NIR-THE-99f25457-3
0.256

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O=C(Nc1cccnc1SCc1ccccn1)[C@@H]1CCCO1

MAR-TRE-d0525fbf-78
0.255

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CNc1cnc(-c2sccc2[C@@H]2CCC[C@H]2C(=O)NC(=O)OC)nc1

BEN-VAN-d2b455e2-5
0.253

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O=C(NCc1ccccc1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-b3a5626f-1
0.252

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O=C(NCc1ccccc1)[C@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-9b81d1fa-1
0.252

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Cc1cccc(C(=O)Nc2c(C(=O)NCc3ccccn3)[nH]c3ccc(C)cc23)c1

MAT-POS-b5746674-68
0.252

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C=CC(=O)NC(=O)[C@@H]1CCC[C@H]1c1ccsc1-c1ncc(NC)cn1

BEN-VAN-d2b455e2-6
0.250

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O=C(Nc1ccccn1)[C@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-0fb4364c-1
0.250

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Cc1ccncc1NC1CC[C@H](C(N)=O)[C@@H]1c1ccsc1

ASH-UNK-40b46b30-16
0.250

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CNC(=O)[C@@H]1CCC[C@H]1c1ccsc1-c1ncc(NC)c(F)n1

BEN-VAN-d2b455e2-15
0.250

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CNC(=O)[C@@H]1CCC[C@H]1c1ccsc1-c1ncc(NC)c(Cl)n1

BEN-VAN-d2b455e2-16
0.250

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NC(=O)C1CCC(CC(NC(=O)CCl)c2cccc3ccccc23)C1c1ccsc1

NIR-THE-99f25457-1
0.248

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NC(=O)C1CC2(CCCN(C(=O)CCl)C2)CC1c1ccsc1

NIR-THE-99f25457-2
0.247

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COc1ccc(S(=O)(=O)NCc2ccccn2)cc1C(=O)NC(C)C

MAR-TRE-fd17a9b8-95
0.247

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CC(=O)NCc1cscc1C1CCCC1C(N)=O

WIL-LEE-1f71e281-2
0.247

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CC(=O)N1CCN(C(=O)Cc2ccccn2)CC1

JON-UIO-066ce08b-3
0.247

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O=C(Nc1ccccc1Oc1ccccn1)C1CCN(C(=O)CCl)CC1

MAK-UNK-a7992eb3-8
0.240

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COc1ccc2nnn(CC(=O)N(Cc3ccccn3)c3ccc(C4CCNCC4)cc3)c2c1

ALP-POS-c0c213c9-1
0.239

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Cn1cc(S(N)(=O)=O)cc1CC(=O)Nc1cccc(C(=O)NCc2ccccn2)c1

IAN-BAS-36ca50f1-1
0.239

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CNc1cnc(-c2sccc2[C@@H]2CCC[C@H]2C(=O)NC(=O)OC(F)(F)F)nc1

BEN-VAN-d2b455e2-20
0.238

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O=C(CSc1ccccn1)N(c1ccsc1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-6
0.238

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O=C(c1csc(-c2ccco2)n1)N(Cc1ccccn1)c1ccc(F)cc1

UNK-UNK-2ede4078-54
0.236

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Cc1ccc(CNC(=O)C[C@H]2Sc3ncccc3N(C)C2=O)o1

MAR-TRE-9c797165-6
0.235

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O=C(Nc1cncc2ccccc12)C1CCOc2c(OCc3ccccn3)cc(Cl)cc21

MAT-POS-5369c344-5
0.235

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O=C(NCc1ccno1)c1ccccc1OC1CCCCC1

BAR-COM-4e090d3a-65
0.235

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O=C(Cn1c(=O)n(Cc2ccccn2)c(=O)c2ncccc21)NC1CCCCC1

MAR-TRE-04c86cea-10
0.234

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C=CC(=O)NC(=O)[C@@H]1CCC[C@H]1c1ccsc1-c1ncc(NC)c(F)n1

BEN-VAN-d2b455e2-18
0.234

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CNc1cnc(-c2sccc2[C@@H]2CCC[C@H]2C(=O)NC(=O)OC)nc1F

BEN-VAN-d2b455e2-21
0.234

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O=C(Cc1ccccn1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-6
0.230

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Cc1ccncc1NC(=O)Cc1ccccc1Cc1ccccn1

THO-SYG-cc9e9a11-1
0.229

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Cc1ccc(OC2OCC(c3ccsc3)C(O)C2O)cc1

MAK-UNK-acefcb18-4
0.228

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c1ccc(C2(COC3CCN(Cc4ccsc4)CC3)CCCC2)nc1

MAK-UNK-a7992eb3-17
0.228

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CN1C(=O)[C@@H](CC(=O)NCc2ccco2)Sc2ncccc21

MAR-TRE-9c797165-72
0.228

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CC(C)(O)c1ccc(CNC(=O)C2COC3CCCC(N)C3C2)cc1

CHL-FNM-edb70837-1
0.228

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O=C(NC(Cc1ccccn1)c1ccc(Br)cc1)c1cncnc1

MAR-TRE-9d18ae8c-51
0.227

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O=C(Cn1c(=O)n(C2CCCC2)c2ncccc21)NCc1ccco1

MAR-TRE-3e4e6814-33
0.226

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C=CC(=O)NC(=O)[C@H]1CCC[C@H]1c1cscc1Nc1cc(NCC)ncc1C#N

BEN-VAN-d2b455e2-1
0.226

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O=C(NC(Cc1ccccn1)c1ccccn1)c1cncnc1

MAR-TRE-4f781e27-44
0.226

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O[C@@H]1C[C@H](c2ccsc2)C[C@@H](Nc2cccnc2)O1

MIH-UNI-6b9ca91a-8
0.226

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CNC(=O)[C@@H]1CCC[C@H]1c1cc(F)sc1-c1ncc(NC)cn1

BEN-VAN-d2b455e2-8
0.224

View
O=C(Cn1c(=O)n(Cc2ccccn2)c(=O)c2ncccc21)NCc1ccccc1

MAR-TRE-b77b7921-1
0.224

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O=C(C=S)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-27
0.224

View
O=C(NCc1csc(CNC(=O)c2ccccc2)n1)c1cncnc1

MAR-TRE-8190bb11-40
0.223

View
CNc1cnc(-c2scc(Cl)c2[C@@H]2CCC[C@H]2C(=O)NC(=O)OC)nc1

BEN-VAN-d2b455e2-3
0.223

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O=C(O)c1ccccc1C(=O)N1C[C@@H]2C[C@H]1C(=O)N(Cc1ccccn1)c1ccccc1O2

BRU-UNI-248b30bc-16
0.223

View
Cc1c(C(=O)NCc2cccc(OCc3ccccn3)c2)sc2nc(Cc3ccccc3)[nH]c(=O)c12

IAN-BAS-09a74a47-1
0.223

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CN(Cc1ccccn1)C(=O)N1CCCCNS(=O)(=O)CC1

RIC-ARG-a8e88843-1
0.222

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O=C(CC1(NC2(C#Cc3ccccn3)CCCC2)CCCCC1)Nc1cccnc1

WAR-XCH-e55cba98-13
0.222

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NC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-23
0.222

View
O=C(CCl)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-10
0.221

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C=CC(=O)NC(=O)[C@H]1CCC[C@H]1c1cscc1Nc1c(C#N)cnc(NCC)c1F

BEN-VAN-d2b455e2-2
0.220

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O=C(Nc1ccccc1OCC1(c2ccccn2)CCCC1)C1CCN(C(=O)CCl)CC1

MAK-UNK-a7992eb3-9
0.220

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CNS(=O)(=O)N(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-38
0.220

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O=C(COCc1cc(-c2ccco2)on1)NC1CCCCC1

MAR-TRE-fd17a9b8-96
0.220

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O=C(NC(=O)C1CNCC1c1ccccc1)c1cncnc1

MAR-TRE-92684b97-38
0.220

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O=C(Nc1cncc2ccccc12)C1CN(C(=O)OCc2ccccn2)Cc2ccc(Cl)cc21

RAL-THA-6e4c80cf-4
0.220

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O=C(Cn1c(=O)n(Cc2ccccn2)c(=O)c2ncccc21)Nc1ccccc1

MAR-TRE-b77b7921-58
0.219

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O=C(Nc1ccc(CNC(=O)C2CCC2)cc1)Nc1cccnc1

WIL-UNI-5578df48-17
0.219

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C=C(F)S1=NN(C(=O)c2ccccn2)CC(O)(F)C1c1ccc(SC)c(OC)c1

JON-UNI-93996c9d-8
0.218

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Discussion:

Contributor: Anthony Aimon, Diamond Light Source - Tue, 17 Mar 2020 12:59:58 +0000