Molecule Details

DAV-CRI-1c77f7a9-6 View Submission
O=C(Nc1cccnc1)C1C(c2ccccc2)c2ccccc2CN1C(=O)CCl
Molecular Properties
SMILES:
O=C(Nc1cccnc1)C1C(c2ccccc2)c2ccccc2CN1C(=O)CCl
MW: 405.885
Fraction sp3: 0.17
HBA: 3
HBD: 1
Rotatable Bonds: 4
TPSA: 62.3
cLogP: 3.8018
Covalent Warhead: ✔️
Covalent Fragment: ✔️

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

AAR-POS-d2a4d1df-33

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Cc1ccccc1CN1CCCN(C(=O)CCl)CC1

AAR-POS-d2a4d1df-41

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O=C(CCl)Nc1cccc(N2CCCC2=O)c1

LON-WEI-8f408cad-1

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O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11

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O=C(CCl)N1Cc2ccccc2C(c2ccccc2)C1

AAR-POS-0daf6b7e-14

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O=C(Nc1ccncc1)C1C(c2ccccc2)c2ccccc2CN1C(=O)CCl

DAV-CRI-1c77f7a9-7
0.741

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O=C(CCl)N1Cc2ccccc2C(c2ccccc2)C1Nc1cccnc1

DAV-CRI-1c77f7a9-2
0.591

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O=C(CCl)N1Cc2ccccc2C(c2ccccc2)C1Cc1cccnc1

DAV-CRI-1c77f7a9-1
0.522

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O=C(CCl)N1Cc2ccccc2C(c2ccccc2)C1C#Cc1cccnc1

DAV-CRI-1c77f7a9-3
0.511

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Cc1ccncc1NC1C(c2ccccc2)c2ccccc2CN1C(=O)CCl

MIH-UNI-e573136b-13
0.469

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CC(=O)N1Cc2ccccc2[C@H](c2ccccc2)[C@H]1Cc1cccnc1

JAV-UNI-4503e1e6-1
0.457

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O=C(Nc1cccnc1)C1CC2CC1CN2C(=O)CCl

MAK-UNK-5d2caa6f-1
0.433

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O=C(CCl)N1Cc2ccccc2C(c2ccc(F)cc2)C1Cc1cccnc1

DAV-CRI-1c77f7a9-8
0.430

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Cc1ccccc1C1c2ccccc2CN(C(=O)CCl)C1Cc1cccnc1

DAV-CRI-1c77f7a9-5
0.420

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O=C(CCl)N1Cc2ccccc2C(c2cccc(Cl)c2)C1Cc1cccnc1

DAV-CRI-1c77f7a9-4
0.413

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O=C(Nc1cccnc1)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-11
0.409

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O=C(CCl)N1Cc2ccccc2C(c2ccccc2)C1NCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-702fb7d3-7
0.407

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O=C(CCl)N1Cc2ccccc2C(c2ccccc2)C1Cc1cnc2[nH]cccc1-2

MIH-UNI-e573136b-14
0.389

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CN1C(=O)C[C@@H](C(=O)Nc2cccnc2)[C@@H]1c1ccccc1

MAR-TRE-74c6519b-51
0.379

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O=C(CCl)Nc1cccnc1

MAK-UNK-ca11b4f7-1
0.342

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O=C(CCl)N1Cc2ccccc2C(c2ccccc2)C1

AAR-POS-0daf6b7e-14
0.341

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O=C(Nc1cccnc1)C1c2ccccc2Oc2ccccc21

MAR-TRE-f6f5f473-78
0.341

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O=C(O)[C@@H]1[C@H]2CC[C@@H](O2)[C@@H]1C(=O)Nc1cccnc1

MAR-TRE-9c797165-80
0.341

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CC(C)N1CCN(C(=O)CCl)C[C@@H]1CC(=O)Nc1cccnc1

THO-SYG-f9b2970d-2
0.340

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C=CC(=O)N1Cc2ccccc2C(c2cccc(C#N)c2)C1C(=O)Nc1cnccc1C

TRY-UNI-9f475305-12
0.339

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O=C1CC(C(=O)Nc2cccnc2)CC(=O)N1

MAR-TRE-2fd8122f-27
0.337

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CC(C)N1CCN(C(=O)CCl)[C@H](CC(=O)Nc2cccnc2)C1

THO-SYG-f9b2970d-1
0.333

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O=C(C[C@H](NCc1ccccc1)C(=O)O)Nc1cccnc1

MAR-TRE-74c6519b-47
0.333

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O=C(Nc1cccnc1)[C@H](c1ccccc1)N1Cc2ccccc2C1=O

MAR-TRE-f6f5f473-31
0.330

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O=C(Nc1cccnc1)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O

LON-WEI-b2874fec-25
0.330

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O=C(Nc1cccnc1)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1

MAR-TRE-04c86cea-46
0.330

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O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11
0.329

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CC1=C[C@H](C)[C@H](C(=O)O)[C@H](C(=O)Nc2cccnc2)C1

MAR-TRE-f6f5f473-84
0.326

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CS(=O)(=O)NCc1cccc(C2=C(C(=O)Nc3cccnc3)N(C(=O)CCl)Cc3ccccc32)c1

GER-FIO-88d97d8c-1
0.320

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O=C(Nc1ccccc1)C1CC2CC1CN2C(=O)CCl

MAK-UNK-5d2caa6f-20
0.319

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O=C(Nc1cccnc1)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1

MAR-TRE-3e4e6814-54
0.317

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

MAK-UNK-702fb7d3-13
0.316

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COc1ccc(CCN2CC(C(=O)Nc3cccnc3)CC2=O)cc1OC

MAR-TRE-2fd8122f-74
0.315

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CC(C)N(C)C(=O)[C@H]1CCN(C(=O)CCl)[C@H](CC(=O)Nc2cccnc2)C1

THO-SYG-f9b2970d-5
0.315

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O=C(Nc1cccnc1)N(CN1CCCCC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-16
0.314

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O=C(Cc1ccccc1)Nc1cccnc1

SAN-PRS-52b81272-2
0.314

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O=C(Nc1cccnc1)Oc1ccccc1

SAN-PRS-52b81272-3
0.314

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O=C(CC1(c2ccccc2)CCCCC1)Nc1cccnc1

CHR-SOS-f7373dd1-1
0.312

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O=C(Cc1ccccc1Cl)Nc1cccnc1

MAK-UNK-a7b37c5e-1
0.311

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Cc1cc2c(cc1C)[C@H](C(=O)Nc1cccnc1)CO2

JAG-UCB-a3ef7265-7
0.309

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O=C(CC1(Cc2ccccc2)CCCCC1)Nc1cccnc1

CHR-SOS-59746812-5
0.309

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CCC(=O)Nc1cccnc1

JOH-IMS-62aeb97d-5
0.309

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O=C(CN1C(=O)NC2(CCc3ccccc32)C1=O)Nc1cccnc1

MAR-TRE-2fd8122f-63
0.308

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O=C(Nc1cccnc1)C1CCN(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)CC1

KEI-TRE-d5e2018a-38
0.308

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O=C(CCN1Cc2ccccc2C1=O)Nc1cccnc1

MAR-TRE-74c6519b-42
0.307

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Cn1cc(NC(=O)Nc2cccnc2)cn1

DAR-DIA-842b4336-2
0.307

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Cn1cc([C@H]2CNC[C@H]2C(=O)Nc2cccnc2)cn1

MAR-TRE-67513f76-20
0.306

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O=C(Nc1cccnc1)N1CCC(CN2CCc3ccccc32)CC1

RED-RED-10c9212c-5
0.306

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CC(=O)NC(C(=O)N1CCCC1C(=O)Nc1cccnc1)c1ccccc1

MAR-TRE-2fd8122f-16
0.306

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O=C(CC1(c2ccccc2)CCCC1)Nc1cccnc1

CHR-SOS-f7373dd1-4
0.305

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O=C(Nc1cccnc1)[C@H]1CCCN(C(=O)CCc2c[nH]c3ccccc23)C1

MAR-TRE-f6f5f473-6
0.305

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O=C(O)[C@@H]1[C@H]2C=C[C@@H](O2)[C@@H]1C(=O)Nc1cccnc1

MAR-TRE-9c797165-46
0.304

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O=C(Nc1cccnc1)N1CCNCC1

JOH-IMS-62aeb97d-4
0.303

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CN1CCN(C(=O)Nc2cccnc2)CC1

ALE-HEI-f28a35b5-16
0.303

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O=C(CC(c1ccccc1)c1ccccc1)Nc1cccnc1

AUS-ARG-7cfdce8f-11
0.303

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O=C(CC1(Oc2ccccc2)CCCCC1)Nc1cccnc1

CHR-SOS-70e4c98a-1
0.303

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O=C(CCCBr)Nc1cccnc1

ALE-HEI-f28a35b5-14
0.302

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O=C(Nc1cccnc1)N(c1ccccc1)c1ccccc1

WIL-UNI-5578df48-2
0.302

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O=C(Nc1cccnc1)C1(n2cnnn2)CCCCC1

MAR-TRE-04c86cea-86
0.302

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NS(=O)(=O)c1ccc2c(c1)CC(C(=O)Nc1cccnc1)CO2

MAR-TRE-2fd8122f-59
0.302

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O=C(CCl)N1CCO[C@H](c2ccc(F)cc2)[C@@H]1Nc1cccnc1

FOC-CAS-e3a94da8-1
0.302

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COc1ccc(CN2CC(C(=O)Nc3cccnc3)CC2=O)cc1

MAR-TRE-2fd8122f-64
0.302

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COc1ccc(C2C(C(=O)Nc3cccnc3)CC(=O)N2C)cc1

MAR-TRE-2fd8122f-50
0.301

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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
0.300

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O=C(Nc1ccccc1)C1CC2CC1CN2C(=O)C(Cl)Cc1cccnc1

MAK-UNK-10799360-24
0.300

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O=C(Nc1cccnc1)C(c1ccccc1)N1CCS(=O)(=O)CC1

MAR-TRE-2fd8122f-90
0.300

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O=C(CC(=O)Nc1cccnc1)Nc1cccnc1

MAR-TRE-67513f76-81
0.300

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NS(=O)(=O)c1ccc2c(c1)CN(CC(=O)Nc1cccnc1)CC2

TAM-UNI-c140e31a-7
0.299

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O=C(Nc1cccnc1)C1CCN(S(=O)(=O)c2cccnc2)CC1

MAR-TRE-d0525fbf-90
0.299

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O=C(Cc1cccc(C2CC2)c1O)Nc1cccnc1

MAK-UNK-c749d764-13
0.299

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O=C(CC1(Cc2ccccc2)CCCC1)Nc1cccnc1

CHR-SOS-59746812-1
0.299

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CNCC1CC1(C(=O)Nc1cccnc1)c1ccccc1

ADA-UNI-f8e79267-6
0.299

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O=C(Nc1cccnc1)c1cc(Cl)ccc1-c1ccccc1

CHR-SOS-7098f804-14
0.299

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

JAR-IMP-ed466bb3-2
0.298

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O=C(NCC(=O)N1CCN(Cc2ccccc2)CC1)Nc1cccnc1

MAK-UNK-009ebe36-8
0.298

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O=C(NCc1ncccc1Cl)Nc1cccnc1

MAK-UNK-d1e89583-6
0.298

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O=C(Nc1cccnc1)Nc1cccc2c1C2

SAD-SAT-cefd50cc-1
0.298

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O=C1CC(C(=O)Nc2cccnc2)NC(=O)N1

MAR-TRE-2fd8122f-81
0.298

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O=C(CC1(C#Cc2cccnc2)CCCCC1)Nc1cccnc1

CHR-SOS-b301fc01-2
0.297

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O=C(CC1CCCCC1)Nc1cccnc1

FRA-FAC-9ed5a63a-1
0.297

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O=C(Nc1cccnc1)N1CC[C@@H](Br)C1

JOH-IMS-62aeb97d-3
0.297

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O=C(CC1CCCCC1)Nc1cccnc1

AAR-POS-d2a4d1df-13
0.297

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O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9
0.297

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O=C(Nc1ccccc1)C1CC2CC1CN2C(=O)C(Cl)c1cccnc1

MAK-UNK-10799360-25
0.296

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CC(C)(C)C(CN1CCc2ccccc2C1)NC(=O)Nc1cccnc1

SAD-SAT-689b7d5a-2
0.296

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O=C(CC1(Oc2ccccc2)CCCC1)Nc1cccnc1

CHR-SOS-70e4c98a-3
0.296

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O=C1NC(=O)C2(CCC(C(=O)Nc3cccnc3)CC2)N1

MAR-TRE-2fd8122f-18
0.296

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O=C(CC1(C#Cc2cccnn2)CCCCC1)Nc1cccnc1

CHR-SOS-b301fc01-6
0.295

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CCOc1cccc(C2c3ccccc3CN(C(C)=O)C2Cc2c[nH]c3ncccc23)c1

DOU-UNK-b5326f8f-15
0.295

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O=C(CC1(Oc2ccccc2)CC1)Nc1cccnc1

CHR-SOS-70e4c98a-6
0.295

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O=C(CCl)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1C1CCC(N(C(=O)Nc2cccnc2)c2ccccc2)CC1

MIK-MCD-9143301b-1
0.295

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O=C(CC1NC(=O)N(C2CCCCC2)C1=O)Nc1cccnc1

KEI-TRE-d5e2018a-77
0.294

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O=C(C[C@@H]1NC(=O)N(C2CCCCC2)C1=O)Nc1cccnc1

MAR-TRE-b77b7921-53
0.294

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O=C(Nc1cccnc1)C1CCCCC1C(=O)NC1CCS(=O)(=O)C1

MAR-TRE-2fd8122f-44
0.294

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O=C(CN1C(=O)CCc2ccccc21)Nc1cccnc1

MAR-TRE-2fd8122f-54
0.294

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O=C(Nc1cccnc1)C1Cc2ccc(O)cc2CN1

MAR-TRE-2fd8122f-77
0.294

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O=C(Nc1cccnc1)C(C1CCCCC1)S(=O)(=O)NCCc1ccccc1

MAK-UNK-b2c98f02-5
0.294

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O=C(CC1(C#CC2CCCNC2)CCCCC1)Nc1cccnc1

CHR-SOS-54d5cf3e-3
0.294

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O=C(CC1(C#CC2CCCNC2)CCCCC1)Nc1cccnc1

WAR-XCH-e55cba98-10
0.294

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CC1(CC(=O)Nc2cccnc2)CCCCC1

MED-UNK-e6e8ef8a-6
0.293

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Discussion:

Contributor: David Briggs, Crick Institute - Thu, 26 Mar 2020 14:12:43 +0000