Molecule Details

HAR-NEW-972ef1cc-2 View Submission
NCC1CCc2nc(C3CCCN(C(=O)CCl)C3)sc2C1
Molecular Properties
SMILES:
NCC1CCc2nc(C3CCCN(C(=O)CCl)C3)sc2C1
MW: 327.881
Fraction sp3: 0.73
HBA: 4
HBD: 1
Rotatable Bonds: 3
TPSA: 59.22
cLogP: 2.1515
Covalent Warhead: ✔️
Covalent Fragment: ✔️
Order Status
Ordered: 2020-04-17
Synthesis Location: enamine
Shipped: synthesis in progress

O=C(CCl)N1CCCC(c2nc3ccccc3s2)C1

AAR-POS-d2a4d1df-30

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O=C(CCl)N1CCOC(c2ccc(F)cc2)C1

AAR-POS-d2a4d1df-33

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CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8

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NCC1CCc2nc(C3CC4CC3N(C(=O)CCl)C4)sc2C1

MAK-UNK-90d0606b-5
0.494

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O=C(CCl)N1CCCC(c2nc3ccccc3s2)C1

TAT-ENA-80bfd3e5-13
0.457

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O=C(CCl)N1CCCC(c2nc3ccccc3s2)C1

AAR-POS-d2a4d1df-30
0.457

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NCC1CCc2[nH]c(C3CCCN(C(=O)CCl)C3)cc2C1

HAR-NEW-972ef1cc-1
0.425

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NS(=O)(=O)CCc1cccc2sc(C3CCCN(C(=O)CCl)C3)nc12

SEA-TRI-f744d433-1
0.419

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O=C(CCl)N1CCCC(c2nc3ccccc3o2)C1

IND-SYN-6c8299e8-1
0.345

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N#CC1CCCN(C(=O)CCl)C1

MAK-UNK-6c8f5f75-2
0.342

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NC(=O)C1CCCN(C(=O)CCl)C1

SAD-SAT-65574d3f-6
0.329

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C#Cc1ncnc2[nH]c(C3CCCN(C(=O)CCl)C3)nc12

SEL-UNI-49ab05bd-4
0.323

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N#Cc1cccc(CCc2ccnc(C3CCCN(C(=O)CCl)C3)c2)c1

WAR-XCH-bdd24732-19
0.304

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C#Cc1ncnc2c1nc(C1CCCN(C(=O)CCl)C1)n2CC(=O)CN1C=C(N)C=NC1

SEL-UNI-49ab05bd-7
0.302

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O=C(CCl)N1CCCC(c2nc(-c3cccnc3)nc3ccccc23)C1

WAR-XCH-bdd24732-16
0.301

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O=C(CCn1c(C2CCCN(C(=O)CCl)C2)nc2ccccc21)Nc1cccnc1

PAU-UNI-b33c5197-1
0.283

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O=C(C(F)Cl)N1CCCC(c2nc3ccccc3s2)C1

JOO-IND-b13e14cc-2
0.277

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CC#CC(=O)N1CCCC(c2nc3ccccc3s2)C1

JOO-IND-b13e14cc-3
0.274

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C=C(CCn1c(C2CCCN(C(=O)CCl)C2)nc2ccccc21)Nc1cnccc1C

PAU-UNI-b6a619a1-1
0.271

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N#CC1CCN(C(=O)CCl)C1

SAD-SAT-edc8a235-7
0.270

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C=CC(=O)N1CCCC(c2nc3ccccc3s2)C1

JOO-IND-b13e14cc-1
0.269

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O=C(CCl)N1CCC(c2nc3ccccc3s2)CC1

MAR-TRE-6a44bbf2-53
0.267

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O=C(CCl)N1CCC(c2nc3ccccc3s2)CC1

MAK-UNK-7c9d1431-25
0.267

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C#Cc1ncnc2c1nc(C1CCCN(C(=O)CCl)C1)n2CC(=O)C(Cc1ccc(O)cc1)NC(C)=O

SEL-UNI-49ab05bd-6
0.266

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NS(=O)(=O)c1ccc2c(c1)N(CCCCC1CCCN(C(=O)CCl)C1)CCC2

PAU-UNI-f4334617-1
0.266

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Cn1ccc2cccc(CCc3ccnc(C4CCCN(C(=O)CCl)C4)c3)c21

WAR-XCH-bdd24732-20
0.265

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Cc1nc(N(C)C(=O)C2CCN(C(=O)CCl)CC2)sc1C(=O)O

YOI-UNK-a533afbc-2
0.264

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Cc1nc(N(C)C(=O)C2CCN(C(=O)CCl)CC2)sc1C(=O)O

YOI-UNK-12211982-2
0.264

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O=C(CCl)N1CCCC(n2cc(-c3ccccc3)nn2)C1

STE-KUL-2e0d2e88-4
0.260

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O=C(CCl)N1CCCC(n2cc(-c3ccc(Cl)cc3)nn2)C1

STE-KUL-2e0d2e88-5
0.258

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O=C(CCl)N1CCCC1

MAK-UNK-4b073b5c-16
0.258

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O=C(CSCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)N1CCCC(c2ccn[nH]2)C1

BEN-BAS-2a1e3b25-1
0.256

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CC(=O)N1CCN(C(=O)CCl)C[C@@H]1CC(N)=O

DAN-PUR-3907f623-1
0.256

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N#Cc1cccc(NC2CCN(C(=O)CCl)C2)c1

TAT-ENA-80bfd3e5-10
0.255

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O=C(CCl)N1CC[C@H](C(=O)N2CCCCC2)[C@@H](CCc2ccccc2)C1

PAU-WEI-c6d65c11-1
0.255

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O=C(CCl)N1CCCC(N(CC2CCCCC2)C2CCC(O)CC2)C1

WAR-XCH-72a8c209-5
0.253

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O=C(CCl)N1CCCC(n2cc(COCc3ccccc3)nn2)C1

STE-KUL-2e0d2e88-6
0.252

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O=C(CCl)N1CCC1

MAK-UNK-95198336-3
0.250

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O=C(CCl)N1CCCCCC1

SAD-SAT-d8079f6f-5
0.250

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CS(=O)(=O)N1CCN(C(=O)CCl)CC1c1ccccc1

DUN-NEW-f8ce3686-22
0.247

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O=C(CCl)N1CCC(C(=O)N2CCCC2)CC1

MAR-TRE-6a44bbf2-79
0.247

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O=C(CCl)N1CCC(C(=O)N2CCCC2)CC1

MAK-UNK-750cfbcc-3
0.247

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O=C(CCl)N1CCCCCCC1

SAD-SAT-d8079f6f-6
0.246

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O=C(CCl)N1CCC(C(=O)N(c2cc3c(s2)CCCC3)C2CCC(O)CC2)CC1

WAR-XCH-bdd24732-27
0.243

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O=C(CCl)N1CCN2C(CCCC2c2cccc(F)c2)C1

JON-MCD-47e58de1-1
0.242

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CC(C)N(C)C(=O)C1CCN(C(=O)CCl)CC1CC1C=CC=[SH]1

DAV-CRI-7ebcceed-1
0.242

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CC1CN(C(=O)CCl)CCN1Cc1ccc(Br)s1

JOH-UNI-27ac80fd-28
0.242

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Cc1cc(C)nc(NC2CCN(C(=O)CCl)CC2)n1

GIA-UNK-a79af1bc-1
0.241

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O=C(CCl)N1CCC(C(=O)N2CCCCCC2)CC1

MAK-UNK-750cfbcc-5
0.241

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N#CC1CC(Nc2ccc(S(N)(=O)=O)cc2)CN(C(=O)CCl)C1

SAD-SAT-89668ff1-4
0.240

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CC1CN(C(=O)CCl)CCN1CN1CCCOCC1

JOH-UNI-27ac80fd-8
0.239

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O=C(CCl)N1CCCSCC1

SAD-SAT-edc8a235-3
0.237

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O=C(NCC1CCCCC1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-93e7aadc-1
0.236

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C[C@H]1CCCN(C(=O)C2CCN(C(=O)CCl)CC2)C1

MAR-TRE-6a44bbf2-66
0.235

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Cc1cc2c(cc1S(N)(=O)=O)CN(CC1CCN(C(=O)CCl)CC1)CC2

STU-CHA-09bcc2f6-1
0.235

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CC1CCCN(C(=O)C2CCN(C(=O)CCl)CC2)C1

MAK-UNK-750cfbcc-4
0.235

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CC1CN(C(=O)CCl)CCN1C(F)(F)c1ccc(Br)s1

JOH-UNI-27ac80fd-35
0.234

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Cn1c(CNC(=O)C2CCN(C(=O)CCl)CC2)nc2c1C(n1os1)CCC2

YOI-UNK-a533afbc-1
0.234

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Cn1c(CNC(=O)C2CCN(C(=O)CCl)CC2)nc2c1C(n1os1)CCC2

YOI-UNK-12211982-1
0.234

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O=C(NCc1ccccc1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)C1CCSC1

DAN-MCD-5390ac8b-1
0.234

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O=C(CCl)N1CCCCC1

SAD-SAT-d8079f6f-3
0.232

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NC(=O)C1CCCN1c1ccccc1N1CCN(C(=O)CCl)CC1

DUN-NEW-f8ce3686-3
0.232

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CC1CN(C(=O)CCl)CCN1C(F)(F)c1cccc(Cl)c1

MED-COV-4280ac29-38
0.232

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O=C(CCl)N1CCN2CN(c3cc(Cl)cc(Cl)c3)CC2C1

HYO-UNK-1819783d-1
0.231

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N#CC(c1ccsc1)C1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-22
0.231

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NC(=O)C1CCN(C(=O)CCl)CS1

MAK-UNK-704ed37c-17
0.231

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Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)N3CCCC(c4nc5ccccc5s4)C3)CC2)c1

JAR-IMP-ed466bb3-15
0.231

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N#CC1CCN(C(=O)CCl)CC1

MAK-UNK-6c8f5f75-1
0.230

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

MAK-UNK-750cfbcc-1
0.230

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O=C(NC1CCCCC1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-7eba3d41-1
0.229

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CCN(CC(C)(C)F)C(=O)C1CCN(C(=O)CCl)CC1C

YOI-UNK-12211982-5
0.228

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O=C(CCl)N1CCCN(S(=O)(=O)c2cccs2)CC1

BEN-DND-03406596-5
0.228

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O=C(CCl)N1CCCN(S(=O)(=O)c2cccs2)CC1

BEN-DND-76ad4ac9-13
0.228

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CCN(CC(C)(C)F)C(=O)C1CCN(C(=O)CCl)CC1C

YOI-UNK-a533afbc-5
0.228

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(C3CC3)cc2)CC1

MAK-UNK-c74072e5-8
0.227

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CN(C(=O)C1CCN(C(=O)CCl)CC1)c1ccccc1

LON-WEI-120e5cf5-5
0.227

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O=C(CCl)N1CCC(S(=O)(=O)C2=CC[SH]=C2)CC1

MAK-UNK-d4768348-6
0.227

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O=C(CCl)N1CCC(S(=O)(=O)c2cccs2)CC1

MAK-UNK-987948f6-15
0.227

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O=C(CCl)N1CCN(C(=O)N2CCCC2)CC1

MAK-UNK-704ed37c-10
0.227

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NS(=O)(=O)CC(=O)N1CCN(C(=O)CCl)CC1

SAD-SAT-1b030f84-8
0.227

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(Cl)s2)[C@@H](CCc2ccccc2O)C1

SAL-INS-1ea6d4ee-3
0.226

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O=C(CCl)N1CCC(c2nc(-c3cccnc3)nc3ccccc23)CC1

WAR-XCH-b0339bbe-19
0.226

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O=C(CCl)N1CCN(S(=O)(=O)C2CCCC2F)CC1

KAT-UNK-c8a6cb16-1
0.226

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NC(=O)C1CN(C(=O)CCl)CCN1Cc1cccc(Cl)c1

DAN-LON-a5fc619e-1
0.226

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O=C(CCl)N1CCC(C(=O)N2CCCCC2)CC1

VIR-GIT-7b3d3065-2
0.225

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O=C(CCl)N1CCC(C(=O)N2CCCCC2)CC1

AAR-POS-0daf6b7e-9
0.225

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NC(=O)C[C@@H]1CN(C(=O)CCl)CCN1Cc1cccc(Cl)c1

SAD-SAT-c989feaa-5
0.224

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N#Cc1nc(N)ncc1S(=O)(=O)C1CCN(C(=O)CCl)CC1

SAD-SAT-89668ff1-9
0.224

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O=C(N[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1)C1CCN(C(=O)CCl)CC1

MAK-UNK-69bf97dd-10
0.224

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

DAN-MCD-b3a5626f-1
0.224

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

DAN-MCD-9b81d1fa-1
0.224

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CC1CCCCN1C(=O)CCl

MAK-UNK-f983951f-27
0.224

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CC(C)C[C@@H]1CN(C(=O)CCl)CCN1Cc1ccccc1

SAD-SAT-c989feaa-4
0.223

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CC(NC(=O)C1CCN(C(=O)CCl)CC1n1os1)(C(=O)O)c1ccccc1

YOI-UNK-a533afbc-4
0.223

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CC(NC(=O)C1CCN(C(=O)CCl)CC1n1os1)(C(=O)O)c1ccccc1

YOI-UNK-12211982-4
0.223

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O=C(CCl)N1CCO[C@H](c2cc(F)cc3c2CC[C@@H]3Cc2cc(O)cc(F)c2)C1

BOG-INS-d6bb07dc-1
0.223

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CC(C)N(C)C(=O)[C@H]1CCN(C(=O)CCl)C[C@@H]1CC(=O)Nc1cccnc1

THO-SYG-f9b2970d-6
0.222

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O=C(CCl)N1CCC(Oc2ccsc2)NC1

MAK-UNK-212f693e-11
0.222

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CC1CCN(C(=O)CCl)CC1

SAD-SAT-d8079f6f-4
0.222

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(-c3ncco3)s2)CC1

NIM-UNI-05f93fcc-9
0.222

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Cc1cc(Cl)cc(CC2CCN(C(=O)CCl)CC2)c1

NIR-THE-0d6461ce-8
0.222

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CC(=O)N(C[C@@H]1CN(C(=O)CCl)CC[C@@H]1C(=O)N(C)C(C)C)c1cccnc1

THO-SYG-f9b2970d-8
0.222

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O=C(CCl)N1CCCC2CCCCC21

MAK-UNK-f983951f-12
0.222

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Discussion:

Contributor: Harriet Stanway-Gordon, Newcastle University - Fri, 20 Mar 2020 10:32:14 +0000