Molecule Details

TAT-ENA-80bfd3e5-13 View Submission
O=C(CCl)N1CCCC(c2nc3ccccc3s2)C1
Molecular Properties
SMILES:
O=C(CCl)N1CCCC(c2nc3ccccc3s2)C1
MW: 294.807
Fraction sp3: 0.43
HBA: 3
HBD: 0
Rotatable Bonds: 2
TPSA: 33.2
cLogP: 3.2411
Covalent Warhead: ✔️
Covalent Fragment: ✗
Source
Enamine BB: EN300-22970
Enamine SCR: Z147647764
Enamine REAL: Z169511924
Enamine Extended REAL: m_270062____7595742____8147258
Mcule: MCULE-4150942922
MolPort: MolPort-002-470-604
Order Status
Shipped: 2021-04-16

O=C(CCl)N1CCCC(c2nc3ccccc3s2)C1

AAR-POS-d2a4d1df-30
1.000

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

JOO-IND-b13e14cc-2
0.657

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

JOO-IND-b13e14cc-1
0.652

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O=C(CCl)N1CCC(c2nc3ccccc3s2)CC1

MAK-UNK-7c9d1431-25
0.642

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O=C(CCl)N1CCC(c2nc3ccccc3s2)CC1

MAR-TRE-6a44bbf2-53
0.642

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

JOO-IND-b13e14cc-3
0.625

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

SEA-TRI-f744d433-1
0.506

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

JAR-IMP-ed466bb3-15
0.489

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O=C(CCl)N1CCCC(c2nc3ccccc3o2)C1

IND-SYN-6c8299e8-1
0.487

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C=CC(=O)N1CCC(c2nc3ccccc3s2)CC1

AHN-SAT-02ef6d10-4
0.486

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NCC1CCc2nc(C3CCCN(C(=O)CCl)C3)sc2C1

HAR-NEW-972ef1cc-2
0.457

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O=C(CCl)N1Cc2ccccc2C(c2nc3ccccc3s2)C1

IND-SYN-6c8299e8-3
0.452

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O=C(CCl)N1CC2CC(c3nc4ccccc4s3)C1C2

MAK-UNK-3f402c2b-8
0.450

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N#CC1CCCC(c2nc3ccccc3s2)C1

JOO-IND-68bcc4bc-1
0.427

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

WAR-XCH-bdd24732-16
0.413

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NS(=O)(=O)c1ccc(N2CCC(c3nc4ccccc4s3)CC2)cc1

WAR-XCH-b72a1bbc-8
0.412

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C=CC(=O)NCc1ccc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1

SAD-SAT-f0a2747f-2
0.394

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C=CC(=O)N1CCCCC1c1nc2ccccc2s1

AHN-SAT-02ef6d10-1
0.390

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

PAU-UNI-b33c5197-1
0.382

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

PAU-UNI-b6a619a1-1
0.364

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CC(=O)N1CC(c2nc3ccccc3s2)CCC1c1ccc(NS(=O)(=O)c2ccc(Cl)s2)nc1

RAM-SYN-2a37ce6c-7
0.362

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

WAR-XCH-bdd24732-19
0.358

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CC(=O)N1CC(c2nc3ccccc3s2)CCC1c1ccc(NS(=O)(=O)c2ccc(Cl)s2)c(F)c1

RAM-SYN-2a37ce6c-6
0.355

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C[C@H](c1nc2ccccc2s1)N(C)C(=O)CCl

MAR-TRE-6a44bbf2-64
0.351

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

WAR-XCH-bdd24732-20
0.350

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

STE-KUL-2e0d2e88-4
0.345

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

MAK-UNK-6c8f5f75-2
0.343

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

SEL-UNI-49ab05bd-4
0.337

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

SAD-SAT-65574d3f-6
0.329

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O=C(Nc1cc(Cl)nc2ccccc12)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-14
0.326

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

HAR-NEW-972ef1cc-1
0.319

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

STE-KUL-2e0d2e88-5
0.311

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

GIA-UNK-c4371e97-2
0.308

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O=C1CN(C(=O)CCC(=O)Nc2nc3ccccc3s2)CCN1

MAR-TRE-fd17a9b8-54
0.305

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

DUN-NEW-f8ce3686-22
0.305

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

STE-KUL-2e0d2e88-6
0.302

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

WAR-XCH-b0339bbe-19
0.299

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

SAL-INS-1ea6d4ee-3
0.299

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O=C(NCCCSc1nc2ccccc2s1)NC1CCCC1

AAR-UNI-c25c2f1e-69
0.298

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

PAU-WEI-c6d65c11-1
0.293

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

SEL-UNI-49ab05bd-7
0.289

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O=C(CCl)N1CCN(C(c2ccccc2)N2CCC(O)CC2)CC1

SEL-UNI-cd366922-5
0.289

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CC(N)NC(CC(N)=O)C(=O)NC1CCC(c2nc3cc(-c4cccc(S(N)(=O)=O)c4)ccc3s2)CN1C(=O)CCl

DAV-CRI-f9b12666-3
0.287

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

SEL-UNI-49ab05bd-6
0.286

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

YOI-UNK-a533afbc-4
0.284

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

YOI-UNK-12211982-4
0.284

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

DUN-NEW-f8ce3686-3
0.284

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

MAK-UNK-987948f6-15
0.284

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

JOH-UNI-27ac80fd-28
0.282

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O=C(CCl)N1CCN(Cc2cnc(-c3ccccc3)nc2)CC1

MAK-UNK-af83ef51-1
0.282

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

MAK-UNK-6ca90168-11
0.282

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NC(=O)C1CCN(C(=O)CSc2nc(-c3ccccc3)n(-c3nc4ccccc4s3)n2)CC1

MAT-POS-ea426761-92
0.280

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

DAN-MCD-5390ac8b-1
0.280

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CC(N)NC(CC(N)=O)C(=O)NC1CCC(c2nc3cc(Cc4cccc(S(N)(=O)=O)c4)ccc3s2)CN1C(=O)CCl

DAV-CRI-f9b12666-10
0.280

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

JON-MCD-47e58de1-1
0.280

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O=C(Nc1cc(Cl)nc2ccccc12)C1CC2CC1CN2C(=O)CCl

MAK-UNK-5d2caa6f-13
0.278

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

MAK-UNK-750cfbcc-3
0.278

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

MAR-TRE-6a44bbf2-79
0.278

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C=CC(=O)NCc1ccc(-c2nc3ccccc3s2)o1

AHN-SAT-324b361c-1
0.278

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O=C(CCl)N1CCC(Oc2ccsc2)NC1

MAK-UNK-212f693e-11
0.277

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CN(Cc1ccccc1)C1CCCN(C(=O)Cn2nc3ccccc3n2)C1

MAT-POS-ea426761-98
0.277

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Nc1ccccc1CNC(=O)CCSc1nc2ccccc2s1

AAR-UNI-c25c2f1e-76
0.277

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N#CCSc1nc2ccccc2s1

MAR-TRE-1c920f6f-99
0.276

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

SIM-SYN-f15aaa3a-1
0.276

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

SAD-SAT-c989feaa-4
0.276

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O=C(CCl)N1CCCC1

MAK-UNK-4b073b5c-16
0.274

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O=C(Cc1csc2nccn12)Nc1nc2ccccc2s1

WIL-UNI-2a57d06c-21
0.274

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CC(N)NC(CC(N)=O)C(=O)NC1CCC(c2nc3cc(-c4ccc(S(N)(=O)=O)cc4)ccc3s2)CN1C(=O)CCl

DAV-CRI-f9b12666-1
0.273

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O=C(CCl)N1CC2CCC(C1)N2C(c1ccccc1)c1cc(Cl)cc(Cl)c1

GIA-UNK-c4371e97-1
0.273

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O=C(CCl)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-10
0.272

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

MAK-UNK-a7992eb3-8
0.271

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O=C(Nc1ccccc1Br)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-16
0.271

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O=C(CCl)N1CCN(C(c2ccccc2)C2CCCCC2)CC1

GIA-UNK-20b63697-6
0.271

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

DAN-MCD-9b81d1fa-1
0.270

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

DAN-MCD-b3a5626f-1
0.270

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

MAK-UNK-69bf97dd-10
0.270

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O=C(CCl)N1CCN(c2ccccn2)CC1

SAD-SAT-5b1897b2-3
0.269

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

SAL-INS-1c7a5a55-11
0.269

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

JOE-SYG-2c9a1216-1
0.269

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CC(N)NC(CC(N)=O)C(=O)NC1CCC(c2nc3cc(Cc4ccc(S(N)(=O)=O)cc4)ccc3s2)CN1C(=O)CCl

DAV-CRI-f9b12666-9
0.268

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

LON-WEI-120e5cf5-5
0.268

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O=C(Nc1ccccc1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-68a9aade-1
0.268

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O=C(Nc1ccccc1)[C@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-e5161b06-1
0.268

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O=C(Nc1ccccc1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-a37c31cb-1
0.268

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

SAD-SAT-edc8a235-7
0.268

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

LON-WEI-120e5cf5-11
0.267

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

DAN-MCD-0fb4364c-1
0.267

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O=C(NC(c1ccccc1)c1ccccc1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-9cdc9f7f-1
0.267

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O=C(NC(c1ccccc1)c1ccccc1)[C@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-f396e45b-1
0.267

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O=C(CCl)N1CCC1

MAK-UNK-95198336-3
0.267

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O=C(CCl)N1Cc2ccccc2C(C2CCCS2)C1

MIH-UNI-e573136b-11
0.267

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

TAT-ENA-80bfd3e5-10
0.267

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CC(N)NC(CC(N)=O)C(=O)NC1CCC(c2nc3cc(-c4ccc(S(N)(=O)=O)c(O)c4)ccc3s2)CN1C(=O)CCl

DAV-CRI-f9b12666-5
0.266

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CC(N)NC(CC(N)=O)C(=O)NC1CCC(c2nc3cc(-c4ccc(O)c(S(N)(=O)=O)c4)ccc3s2)CN1C(=O)CCl

DAV-CRI-f9b12666-7
0.266

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O=C(NCCCNC(=O)c1ccccc1)NCc1nc2ccccc2s1

AAR-UNI-c25c2f1e-20
0.266

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O=C(CCl)N1CCN(Cc2ccccn2)CC1

DRR-IMP-38dce17f-5
0.266

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CN(Cc1nc2ccccc2s1)C(=O)c1ccc2c(c1)nnn2C

WIL-UNI-d4749f31-34
0.265

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

DAN-MCD-8aee1169-1
0.265

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

DAN-MCD-52f1549c-1
0.265

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

PAU-UNI-f4334617-1
0.264

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Discussion:

Contributor: Tatiana Matviyuk, Enamine - Wed, 24 Jun 2020 20:29:01 +0000