Molecule Details

THO-SYG-4e0386bb-1 View Submission
O=C(CCl)N1Cc2ccc(CO)cc2C(c2ccccc2)C1
Molecular Properties
SMILES:
O=C(CCl)N1Cc2ccc(CO)cc2C(c2ccccc2)C1
MW: 315.1
Fraction sp3: 0.28
HBA: 2
HBD: 1
Rotatable Bonds: 3
TPSA: 40.54
cLogP: 2.89
Covalent Warhead: ✔️
Covalent Fragment: ✔️

O=C(CCl)N1Cc2ccccc2C(c2ccccc2)C1

AAR-POS-0daf6b7e-14

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O=C(CCl)N1Cc2ccccc2C(c2ccccc2)C1

AAR-POS-0daf6b7e-14
0.636

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CS(=O)(=O)Nc1ccc2c(c1)C(c1ccccc1)CN(C(=O)CCl)C2

MIH-UNI-e573136b-15
0.605

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N#Cc1conc1C1CN(C(=O)CCl)Cc2ccc(CO)cc21

THO-SYG-4e0386bb-2
0.549

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O=C(CCl)N1Cc2cc(O)ccc2C(c2ccccc2)C1

MIH-UNI-e573136b-10
0.541

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O=C(CCl)N1Cc2cc3c([N+](=O)[O-])cccc3cc2C(c2ccccc2)C1

SAL-INS-1c7a5a55-5
0.500

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O=C(CCl)N1CC2C(=CC=C2C2CN(C(=O)CCl)Cc3ccccc32)C(c2ccccc2)C1

JAR-IMP-ed466bb3-2
0.476

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CC(C)N(C)C(=O)c1ccc2c(c1)CN(C(=O)CCl)CC2c1ccccc1

SAL-INS-1c7a5a55-1
0.471

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Cc1cccc(C2CN(C(=O)CCl)Cc3ccccc32)c1

NIR-THE-c331be7a-6
0.456

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Nc1cccc(C2CN(C(=O)CCl)Cc3ccccc32)c1

NIR-THE-c331be7a-1
0.456

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O=C(CCl)N1Cc2ccccc2[C@H](c2cccc(F)c2)C1

DAR-DIA-caba39e3-1
0.456

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COc1cccc([C@@H]2CN(C(=O)CCl)Cc3ccccc32)c1

DAR-DIA-caba39e3-2
0.451

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N#Cc1cccc(C2CN(C(=O)CCl)Cc3ccccc32)c1

NIR-THE-c331be7a-2
0.444

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O=C(CN1Cc2ccccc2C(c2ccccc2)C1)N1Cc2ccccc2C(c2ccccc2)C1

JAR-IMP-ed466bb3-8
0.438

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CN(C(=O)c1ccc2c(c1)CN(C(=O)CCl)CC2c1ccccc1)c1c[nH]cn1

SAL-INS-1c7a5a55-2
0.426

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NS(=O)(=O)C1CCc2ccc(C3CN(C(=O)CCl)Cc4ccccc43)cc2C1

DAV-CRI-3fe943ba-1
0.407

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NC(=O)Cc1ccccc1C1CN(C(=O)CCl)Cc2ccccc21

MIH-UNI-e573136b-9
0.402

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NC(=O)Cc1ccccc1C1CN(C(=O)CCl)Cc2ccccc21

NIR-THE-c331be7a-4
0.402

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NS(=O)(=O)C1CCc2cc(C3CN(C(=O)CCl)Cc4ccccc43)ccc2C1

DAV-CRI-3fe943ba-2
0.402

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O=C(CCl)N1Cc2ccc(NCc3cc(-c4ccccc4F)n(S(=O)(=O)c4cccnc4)c3)cc2C(c2ccccc2)C1

MAK-UNK-702fb7d3-10
0.402

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CS(=O)(=O)N1CCc2ccc(C3CN(C(=O)CCl)Cc4ccccc43)cc2C1

TAM-UNI-d1c3dd9f-8
0.398

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O=C(CCl)N1Cc2ccccc2C(c2cccc(CNC(=O)N3CCOCC3)c2)C1

TAM-UNI-d1c3dd9f-7
0.396

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NS(=O)(=O)c1ccc2ccc(C3CN(C(=O)CCl)Cc4ccccc43)cc2c1

NIR-THE-c331be7a-5
0.391

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N#Cc1conc1C1CN(C(=O)CCl)Cc2cc(CO)ccc21

THO-SYG-4e0386bb-3
0.391

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NS(=O)(=O)c1ccc2ccc(C3CN(C(=O)CCl)Cc4ccccc43)cc2c1

MIH-UNI-e573136b-12
0.391

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NS(=O)(=O)c1ccc2ccc(C3CN(C(=O)CCl)Cc4ccccc43)cc2c1

TAM-UNI-d1c3dd9f-3
0.391

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O=C(CCl)N1Cc2ccccc2[C@H](c2cc(Cl)cc3ccccc23)C1

DAR-DIA-caba39e3-8
0.367

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O=C(CCl)N1Cc2ccccc2[C@H](c2cc(F)cc3ccccc23)C1

DAR-DIA-caba39e3-7
0.367

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O=C(CCl)N1Cc2ccccc2C(c2nc3ccccc3s2)C1

IND-SYN-6c8299e8-3
0.367

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C=C(CN(C)C)C(=O)N1Cc2ccccc2C(c2ccccc2)C1

REN-UFA-aaaed2d6-3
0.365

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C=C(CCN(C)C)C(=O)N1Cc2ccccc2C(c2ccccc2)C1

REN-UFA-aaaed2d6-2
0.356

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CNCCN(C)C(=O)C(=O)N1Cc2ccccc2C(c2ccccc2)C1

REN-UFA-aaaed2d6-5
0.356

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CN(C)C/C=C/C(=O)N1Cc2ccccc2C(c2ccccc2)C1

REN-UFA-aaaed2d6-1
0.352

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COc1cc([C@@H]2CN(C(=O)CCl)Cc3ccccc32)c2ccccc2c1

DAR-DIA-caba39e3-9
0.351

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NS(=O)(=O)c1ccc2c(c1)N(CC(=O)N1Cc3ccccc3C(c3ccccc3)C1)CCC2

JAR-IMP-ed466bb3-6
0.350

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O=C(Nc1cc2cc(C(=O)O)cnc2[nH]1)Nc1cc(O)ccc1C1CN(C(=O)CCl)Cc2ccccc21

JAN-LUN-04aedcc0-6
0.348

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CC(=O)NCCCc1cn(C)c2cc(C3CN(C(=O)CCl)Cc4ccccc43)ccc12

TAM-UNI-d1c3dd9f-11
0.346

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O=C(CCl)N1Cc2cc(NCc3cc(-c4ccccc4F)n(S(=O)(=O)c4cccnc4)c3)ccc2C(c2ccccc2)C1

MAK-UNK-702fb7d3-9
0.345

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C=CC(=O)N1CCC(C(=O)N2Cc3ccccc3C(c3ccccc3)C2)CC1

SAD-SAT-1f400d17-9
0.344

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CNS(=O)(=O)c1ccc(C#N)c(C2CN(C(=O)CCl)Cc3ccccc32)c1

TAM-UNI-d1c3dd9f-10
0.344

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O=C(Nc1ccccc1O)C1CCN(C(=O)CCC(=O)N2Cc3ccccc3C(c3ccccc3)C2)CC1

JAR-IMP-ed466bb3-12
0.343

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NS(=O)(=O)c1ccc(C(=O)N2Cc3ccccc3C(c3ccccc3)C2)cc1

JAR-IMP-ed466bb3-13
0.341

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O=C(c1cccc2ccccc12)N1Cc2ccccc2C(c2ccccc2)C1

JAR-IMP-ed466bb3-3
0.341

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CN(CCC(N)=O)C(=O)C(=O)N1Cc2ccccc2C(c2ccccc2)C1

REN-UFA-aaaed2d6-6
0.341

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O=C(/C=C/Cn1cncn1)N1Cc2ccccc2C(c2ccccc2)C1

REN-UFA-aaaed2d6-4
0.340

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COc1cc([C@@H]2CN(C(=O)CCl)Cc3ccccc32)c2[nH]ccc2c1

DAR-DIA-caba39e3-3
0.340

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O=C(Nc1cc2cc(C(=O)O)cnc2[nH]1)Nc1cc(O)ccc1C1CN(C(=O)CCl)Cc2ccc(O)cc21

JAN-LUN-04aedcc0-5
0.339

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O=C(CCl)N1Cc2ccccc2C(C2CCCS2)C1

MIH-UNI-e573136b-11
0.337

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O=C1NCCC1=CC(=O)N1Cc2ccccc2[C@H](c2ccccc2)C1

RAI-NOV-a7d52b4a-2
0.333

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CC1CN(C(=O)N2Cc3ccccc3C(c3ccccc3)C2)CCO1

JAR-IMP-ed466bb3-7
0.330

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N#Cc1cnc(CNC(=O)N2CCOCC2)c([C@@H]2CN(C(=O)CCl)Cc3ccccc32)c1

DAR-DIA-caba39e3-12
0.327

View
COc1cc([C@@H]2CN(C(=O)CCl)Cc3ccccc32)c2ccc(CCNC(C)=O)cc2c1

DAR-DIA-caba39e3-11
0.327

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O=C(N1Cc2ccccc2[C@H](c2ccccc2)C1)[C@]1(F)CCCOC1

RAI-NOV-2f6a9876-6
0.326

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CC(=O)NCCc1c[nH]c2c([C@@H]3CN(C(=O)CCl)Cc4ccccc43)cc(Cl)cc12

DAR-DIA-caba39e3-5
0.324

View
CC(=O)NCCc1c[nH]c2c([C@@H]3CN(C(=O)CCl)Cc4ccccc43)cc(F)cc12

DAR-DIA-caba39e3-6
0.324

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O=C(O)CCCc1cncc(NC(=O)Nc2cc(O)ccc2C2CN(C(=O)CCl)Cc3ccc(O)cc32)c1

JAN-LUN-04aedcc0-7
0.321

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COc1cc([C@@H]2CN(C(=O)CCl)Cc3ccccc32)c2ccc(S(N)(=O)=O)cc2c1

DAR-DIA-caba39e3-10
0.320

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O=C(CCl)N1Cc2ccccc2[C@H](c2cc(F)cnc2CNC(=O)N2CCOCC2)C1

DAR-DIA-caba39e3-13
0.318

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

DUN-NEW-f8ce3686-22
0.317

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N#CC(CCc1ccccc1)N1CCN(C(=O)CCl)CC1

MAK-UNK-10dfa458-39
0.317

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O=C(C(=O)N1Cc2ccccc2C(c2ccccc2)C1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1

JAR-IMP-ed466bb3-4
0.316

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O=C(CCl)N1CCN(Cc2ccccc2)CC1

DRR-IMP-38dce17f-3
0.315

View
O=C(CCl)N1CCN(Cc2ccccc2)CC1

MAK-UNK-7c9d1431-24
0.315

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COc1cc([C@@H]2CN(C(=O)CCl)Cc3ccccc32)c2[nH]cc(CCNC(C)=O)c2c1

DAR-DIA-caba39e3-4
0.315

View
CC(=O)NCCc1c[nH]c2c(C3CN(C(=O)CCl)Cc4ccccc43)c(F)ccc12

NIR-THE-c331be7a-3
0.315

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O=C(CCl)N1Cc2c(NCc3cc(-c4ccccc4F)n(S(=O)(=O)c4cccnc4)c3)cccc2C(c2ccccc2)C1

MAK-UNK-702fb7d3-8
0.315

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1c1ccccc1

DAN-LON-a5fc619e-5
0.311

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O=C(CCl)N1Cc2ccccc2C(c2cccc(NCc3cc(-c4ccccc4F)n(S(=O)(=O)c4cccnc4)c3)c2)C1

MAK-UNK-702fb7d3-13
0.310

View
N#CC(=CC(=O)N1Cc2ccccc2[C@H](c2ccccc2)C1)c1cc[nH]n1

RAI-NOV-a7d52b4a-5
0.309

View
O=C(CCl)N1Cc2ccccc2C(c2ccc(NCc3cc(-c4ccccc4F)n(S(=O)(=O)c4cccnc4)c3)cc2)C1

MAK-UNK-702fb7d3-14
0.309

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O=C(CCl)N1Cc2c(OCCN3CCOCC3)cccc2[C@H](c2cccc(Cl)c2)C1

SEA-TRI-fac72a44-1
0.308

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CN1CCCc2ccc(S(=O)(=O)C(=O)N3Cc4ccccc4C(c4ccccc4)C3)cc21

JAR-IMP-ed466bb3-1
0.308

View
O=C(CCl)N1Cc2cc3c([N+](=O)[O-])cccc3cc2C(c2c[nH]cn2)C1

SAL-INS-1c7a5a55-6
0.307

View
CN(CC(=O)N1Cc2ccccc2C(c2ccccc2)C1)Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-702fb7d3-17
0.306

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O=C(CCl)N1CC2CCC(C1)N2C(c1ccccc1)c1ccccc1

GIA-UNK-c4371e97-2
0.304

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N#CC(=CC(=O)N1Cc2ccccc2[C@H](c2ccccc2)C1)c1cscn1

RAI-NOV-a7d52b4a-4
0.303

View
O=C(CCNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)N1Cc2ccccc2C(c2ccccc2)C1

MAK-UNK-702fb7d3-1
0.301

View
O=C(Cc1cccc(Cl)c1)N1Cc2ccccc2C(O)C1

MAT-POS-7174c657-3
0.300

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O=C(CCl)N1CCN(C(=O)c2ccccc2)CC1

MAK-UNK-987948f6-2
0.297

View
O=C(CCl)N1Cc2cccc(NCc3cc(-c4ccccc4F)n(S(=O)(=O)c4cccnc4)c3)c2C(c2ccccc2)C1

MAK-UNK-702fb7d3-11
0.296

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O=C(CCl)N1CCC(C(c2ccccc2)c2ccccc2)CC1

MAK-UNK-6ca90168-11
0.295

View
O=C1CCCN1c1cccc(C2c3ccccc3C(c3ccccc3)CN2C(=O)CCl)c1

DAV-CRI-8c8dd668-1
0.294

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O=C(CCl)N1CCN(Cc2ccc(Br)s2)C(c2ccccc2)C1

SAL-INS-1c7a5a55-11
0.293

View
O=C(CCl)N1CCN(S(=O)(=O)c2c(F)cccc2F)[C@H](c2ccccc2)C1

JOE-SYG-2c9a1216-1
0.293

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CC(CCc1ccccc1)N1CCN(C(=O)CCl)CC1

MAK-UNK-af83ef51-2
0.293

View
O=C(CCl)N1CC2CCC(C1)N2C(c1ccccc1)c1cccc(Cl)c1

GIA-UNK-c4371e97-3
0.292

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CS(=O)(=O)N1C2CC(C1c1ccccc1)N(C(=O)CCl)C2

MAK-UNK-df1a028e-7
0.291

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CC(C)N(C)C(=O)c1ccc2c(c1)CN(C(=O)CCl)CC2c1c[nH]cn1

SAL-INS-1c7a5a55-3
0.290

View
O=C(CCl)N1CCN(C(c2ccccc2)C(CCO)CCO)CC1

GIA-UNK-20b63697-1
0.289

View
COc1ccc2c(c1)CN(C(=O)CCl)C(c1ccccc1)C2

NAU-LAT-64f4b287-4
0.289

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O=C(Nc1ccccc1)N1CCC(N2Cc3ccccc3C(c3ccccc3)C2)CC1

JAR-IMP-ed466bb3-9
0.289

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O=C1CCCN1C1CS(=O)(=O)CC1C1c2ccccc2C(c2ccccc2)CN1C(=O)CCl

DAV-CRI-b7083e67-1
0.288

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Cc1ccc2c(c1)C(c1ccccc1)CN(C(=O)CCl)C2C1CS(=O)(=O)CC1N1CCCC1=O

DAV-CRI-f4772df7-1
0.288

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O=C(CCl)N1CCN(S(=O)(=O)Cc2ccccc2)CC1

MAK-UNK-7c9d1431-23
0.287

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Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1

AAR-POS-d2a4d1df-24
0.287

View
O=C(CCl)N1CCN(S(=O)(=O)Cc2ccccc2)CC1

MAR-TRE-6a44bbf2-28
0.287

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O=C(CCl)N1Cc2ccccc2C(c2ccccc2)C1Cc1cccnc1

DAV-CRI-1c77f7a9-1
0.286

View
O=C(CCl)N1Cc2ccccc2C(c2ccccc2NCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)C1

MAK-UNK-702fb7d3-12
0.286

View
O=C1CCCN1C1CS(=O)(=O)CC1C1c2ccc(O)cc2C(c2ccccc2)CN1C(=O)CCl

DAV-CRI-f4772df7-3
0.284

View
CN(C(=O)c1ccc2c(c1)CN(C(=O)CCl)CC2c1c[nH]cn1)c1c[nH]cn1

SAL-INS-1c7a5a55-4
0.284

View
O=C(CO)N1CCC(C(c2ccccc2)N2CCN(C(=O)CCl)CC2)CC1

GIA-UNK-20b63697-8
0.284

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Discussion:

Contributor: Thomas Baikstis, Sygnature Discovery - Wed, 20 May 2020 11:29:47 +0000