Molecule Details

FRA-BIO-8bf1eac9-2 View Submission
CCN1CCN(Cc2ccccc2CNC2=NC[C@@H](C3CCCC3)N2)CC1
Molecular Properties
SMILES:
CCN1CCN(Cc2ccccc2CNC2=NC[C@@H](C3CCCC3)N2)CC1
MW: 369.557
Fraction sp3: 0.68
HBA: 5
HBD: 2
Rotatable Bonds: 6
TPSA: 42.9
cLogP: 2.4317
Covalent Warhead: ✗
Covalent Fragment: ✗
Order Status
Ordered: 2020-05-18
Synthesis Location: enamine
Shipped: synthesis in progress

Nc1cncnc1

AAR-POS-d2a4d1df-18

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CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8

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O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11

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

AAR-POS-d2a4d1df-14

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CC[C@@H]1CN=C(NCc2ccccc2CN2CCN(CC)CC2)N1

FRA-BIO-8bf1eac9-11
0.653

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CCN1CCN(Cc2ccccc2CNC(=O)[C@@]2(C)CCN2C(=O)OC(C)(C)C)CC1

FRA-BIO-8bf1eac9-3
0.347

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CCC(=O)N1CCN(Cc2ccccc2CN2CCN(C(=O)C(O)F)CC2)CC1

JON-UIO-066ce08b-11
0.270

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CCNc1ccccc1CN1CCN(C(=O)CCl)CC1

SEL-UNI-cd366922-6
0.264

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O=C(NCc1ccccc1CN1CCC(O)C1)c1cncnc1

MAR-TRE-799db12b-89
0.263

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CCC(=O)NCc1ccccc1CN1CCN(C(=O)CN2CCN(C(=O)C(F)CC)CC2)CC1

JON-UIO-066ce08b-15
0.260

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Cc1ccncc1NC(=O)Cc1ccccc1CN1CCC(O)CC1

SAM-UNK-2684b532-9
0.255

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O=C(NCc1ccccc1CN1CCCC1CO)c1cncnc1

MAR-TRE-799db12b-65
0.248

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NS(=O)(=O)CCc1ccccc1CN1CCN(C(=O)CCl)CC1

MIH-UNI-e573136b-5
0.247

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CCNc1ccc(C#N)cc1CN1CCN(C(C)=O)CC1

KIM-UNI-7d12df64-2
0.245

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Cc1ccccc1CN1CCN(C(=O)CCl)CC1

MAK-UNK-7c9d1431-20
0.241

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CC(=O)N1CCN(Cc2cc(C#N)ccc2NC2CC2)CC1

JAN-GHE-fd8d85a5-8
0.240

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Cc1ccccc1CN1CCCN(C(=O)CCl)CC1

TAT-ENA-80bfd3e5-20
0.239

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CCNc1ccc(Cl)cc1CN1CCN(C(C)=O)CC1

KIM-UNI-7d12df64-1
0.239

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Cc1ccccc1CN1CCCN(C(=O)CCl)CC1

AAR-POS-d2a4d1df-41
0.239

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CCNc1ccc(F)cc1CN1CCN(C(C)=O)CC1

JAN-GHE-fd8d85a5-10
0.239

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C[C@H]1CN(Cc2ccccc2)CC[C@@H]1NC(=O)C(=O)NCc1ccccc1CN1CCCC[C@@H]1C

FRA-BIO-8bf1eac9-8
0.239

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CCNc1ncc(C#N)cc1CN1CCN(C(C)=O)CC1

JAN-GHE-fd8d85a5-1
0.234

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CC1CCN(Cc2c[nH]c3ccccc23)CC1

MAT-POS-162a9720-8
0.233

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Oc1ccccc1CN1CCN(c2nc3ccccc3[nH]2)CC1

SWA-SYN-40d44a84-1
0.232

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CC(=O)N1CCN(Cc2cc(C#N)ccc2CNC(=O)N2CCOCC2)CC1

JAN-GHE-fd8d85a5-12
0.229

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CC(=O)N1CCCc2cccc(CN3CCN(C(=O)CCl)CC3)c2C1

TAM-UNI-d1c3dd9f-13
0.228

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CC(=O)N1CCN(Cc2cc(Cl)cnc2NCCO)CC1

JAN-GHE-fd8d85a5-3
0.227

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CC#Cc1ccc(NCC)c(CN2CCN(C(C)=O)CC2)c1

JAN-GHE-fd8d85a5-9
0.227

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O=C(NCc1ccc(Cl)cc1CN1CCN(C(=O)CCl)CC1)[C@@H]1CCCOC1

STU-CHA-7b3b91d5-1
0.225

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CC#Cc1cnc(Nc2ccccc2)c(CN2CCN(C(C)=O)CC2)c1

JAN-GHE-fd8d85a5-2
0.223

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NC(=O)C1CCCN1c1ccccc1CN1CCN(C(=O)CCl)CC1

DUN-NEW-f8ce3686-2
0.223

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NC(=O)C1CCCN1c1ccccc1CN1CCN(C(=O)CCl)CC1

TAM-UNI-d1c3dd9f-9
0.223

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O=C(NCc1ccccc1CN1CCCC1=O)c1cncnc1

MAR-TRE-66ac689e-29
0.222

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CCc1ccccc1NC(=O)CN1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-27
0.221

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CCNc1ccc(C#N)cc1CN1CCN(C(=O)CCl)CC1

DAR-DIA-fb20be43-3
0.220

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CCNc1ncc(OC)cc1CN1CCN(C(=O)CCl)CC1

DAR-DIA-fb20be43-5
0.220

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CCNc1ncc(C#N)cc1CN1CCCN(C(C)=O)CC1

JAN-GHE-fd8d85a5-6
0.218

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CCN1CCN(Cc2cccn2-c2nnc(N3CCCCCC3)s2)CC1

MAT-POS-b5746674-6
0.218

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Cc1ccccc1CN1CCN(C(=O)C(F)C(C)C)CC1

JON-UIO-066ce08b-9
0.215

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O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(Cc2ccccc2F)CC1

ALP-POS-3fc1724e-3
0.215

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CNc1cc(Cl)cc(CN(C(=O)Cc2cncc3ccccc23)C2CCN(C(C)=O)CC2)c1

DAR-DIA-6a49afbe-3
0.214

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CC(=O)NCCc1c[nH]c2c(CN3CCN(C(C)=O)CC3)cccc12

PAT-UNK-b2d83456-4
0.214

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CC[C@H](C(=O)NC1CCCCC1)N(c1ccc(C)cc1)c1nnn[nH]1

CLI-TLC-0b41e95c-1
0.214

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O=C(CCl)N1CCN(Cc2cc(Cl)ccc2CNS(=O)(=O)N2CCOCC2)CC1

STU-CHA-6d5cfe2b-1
0.213

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COC(=O)C(C)(C)N(Cc1cccc(OC)c1OC)C(=O)C1CCN(C(=O)CCl)CC1

SAD-SAT-29425be4-22
0.213

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CCN1CCN(c2ccccc2NC(=O)C2COc3ccc(Cl)cc3C2)CC1

UNK-UNK-2ede4078-27
0.212

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CCNc1ncc(C#N)cc1CN1CCN(C(=O)CCl)CC1

BRU-LEF-ae0885ba-1
0.212

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CCNc1ncc(C#N)cc1CN1CCN(C(=O)CCl)CC1

PAU-UNI-52c0427f-1
0.212

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CCNc1ncc(C#N)cc1CN1CCN(C(=O)CCl)CC1

DAR-DIA-fb20be43-4
0.212

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CCNc1ncc(C#N)cc1CN1C[C@H]2CN(C(C)=O)C[C@H]2C1

JAN-GHE-fd8d85a5-5
0.212

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c1ccc(OC2CCN(Cc3ccsc3)CC2)c(CNc2nc3ccccc3[nH]2)c1

MAK-UNK-a7992eb3-12
0.212

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Cc1ccncc1NC(=O)Nc1ccccc1CN1CCC(O)CC1

SAM-UNK-2684b532-8
0.212

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CCN1CCN(CC(=O)C(C#N)c2ccccc2)CC1

MAR-TRE-0fda4e82-25
0.211

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C=CC(=O)N1CCN(Cc2cc(Cl)ccc2CNS(=O)(=O)N2CCOCC2)CC1

STU-CHA-128b80be-2
0.211

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CNC(=O)c1cc2cccc(CN3CCN(C(=O)CCl)CC3)c2nc1N1CCN(C)CC1

BOG-INS-0b2b845a-1
0.211

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O=S(=O)(NCCc1ccccc1)c1cscc1CN1CCC(O)CC1

MAK-UNK-31051d4e-3
0.208

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CCc1cc(OC2CCCCC2)c2c(c1)c(CN(C)C)cn2CCN1CCN(C)CC1

DAR-DIA-eace69ff-4
0.207

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CC(=O)Nc1ccc(Cl)cc1CN1CCN(C(C)=O)CC1

KIM-UNI-7d12df64-3
0.207

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CCNc1ccc(C)cc1CN1CCC(O)CC1

CAM-STU-3ef21e73-1
0.207

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Cc1ccccc1CN1CCN(C(=O)N2CCN(C(=O)C(C)F)CC2)CC1

JON-UIO-066ce08b-16
0.206

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O=C(NCc1ccccc1Cn1cccn1)c1cncnc1

MAR-TRE-8190bb11-81
0.206

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O=C(NCc1ccccc1Cn1cncn1)c1cncnc1

MAR-TRE-8190bb11-82
0.206

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O=C(NCc1ccccc1S(=O)(=O)N1CCCC1)c1cncnc1

MAR-TRE-66ac689e-47
0.206

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CC(=O)NCCc1cn(C)c2c(CN3CCN(C(=O)CCl)CC3)cccc12

TAM-UNI-d1c3dd9f-20
0.206

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O=C(CCl)N1CCN(Cc2cc(Cl)ccc2CNC(=O)N2CCOCC2)CC1

STU-CHA-6cae54d3-1
0.206

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CCNc1ccc(NCc2cnc(C)c(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-af83ef51-27
0.205

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CC1C(Oc2ccccc2CNc2nc3ccccc3[nH]2)CCCN1Cc1ccccc1

MAK-UNK-1bb0b7ee-15
0.205

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CN1CCN(c2ccc(CN3CCC(O)CC3)c(O)c2)CC1

MAK-UNK-acefcb18-25
0.204

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O=C(NC1(C(=O)O)CCN(Cc2ccccc2)CC1)c1cncnc1

MAR-TRE-66ac689e-83
0.204

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C=CC(=O)N1CCN(Cc2cccc(C)c2C(=O)N2CCC(O)CC2)CC1

MAK-UNK-10dfa458-7
0.204

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CC(NC(=O)CCl)c1ccccc1CNC(=O)N1CCOCC1

TAM-UNI-d1c3dd9f-21
0.204

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Cc1ccnc2[nH]c(CC3CCN(C(=O)CCl)CC3)nc12

WAR-XCH-b0339bbe-3
0.204

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C=CC(=O)N1CCN(Cc2cccc(OC3CCCC(OC)C3)c2)CC1

MAK-UNK-10dfa458-14
0.204

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N#CCC(=O)N1CCN(Cc2cc(Cl)ccc2CNS(=O)(=O)N2CCOCC2)CC1

STU-CHA-128b80be-1
0.204

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CC(=O)N1CCN(CC(=O)Nc2cncc3ccccc23)CC1

BEN-DND-6de5dfa0-11
0.202

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CC(=O)N1CCN(CC(=O)Nc2cncc3ccccc23)CC1

VLA-UCB-05e51b3f-1
0.202

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CC(=O)N1CCN(CC(=O)Nc2cnccc2C2CC2)CC1

EDJ-MED-3c65e9ce-2
0.202

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CC(=O)N1CCN(CC(=O)Nc2cncc3ccccc23)CC1

NIR-THE-d08c3b48-1
0.202

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CC(=O)N1CCN(CC(=O)Nc2cncc3ccccc23)CC1

ALP-POS-6747fa38-1
0.202

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CC(=O)N1CCN(CC(=O)Nc2cncc3ccccc23)CC1

NAU-LAT-a5c7d7cb-1
0.202

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O=C1Cc2c(cccc2CN2CCN(C(=O)CCl)CC2)CCN1

TAM-UNI-d1c3dd9f-14
0.202

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Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1C(=O)N1CCC(O)CC1

MAK-UNK-e4a48a85-26
0.202

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CC(=O)Nc1cnccc1CN1CCN(C(=O)Nc2ccccc2)CC1

ANU-UNK-2781581f-2
0.202

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CC(=O)NCCc1c[nH]c2c(CN3CCN(C(=O)CCl)CC3)cccc12

DUN-NEW-f8ce3686-24
0.202

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COC1CCCC(Oc2cccc(CN3CCN(C(=O)CCl)CC3)c2)C1

MAK-UNK-3c359d2a-1
0.202

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COC1CCCC(Oc2cccc(CN3CCN(C(=O)CCl)CC3)c2)C1

MAK-UNK-176ca439-4
0.202

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N#Cc1ccc(CNC(=O)N2CCOCC2)c(CN2CCC(O)CC2)c1

SAD-SAT-f25ee457-4
0.202

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C=CC(=O)N1CCN(Cc2cccc3c(CCNC(C)=O)c[nH]c23)CC1

JAN-GHE-6413aaf8-5
0.202

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CCOC(=O)[C@@H](CCc1ccccc1)N[C@H](C)C(=O)Nc1cccc(CN2CCCC2)c1

FRA-BIO-8bf1eac9-4
0.202

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O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)c1cncnc1

MAR-TRE-799db12b-64
0.200

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CCc1c[nH]c2c(CN3CCN(C(C)=O)CC3)cc(F)c(Cl)c12

BEN-VAN-d8fd1356-20
0.200

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CC(=O)NCCc1cccc(CN2CCN(C(C)=O)CC2)c1

WIL-LEE-23e8b574-3
0.200

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O=C(NCc1ccccc1S(=O)(=O)N1CCCC1)C1CCN(C(=O)CCl)CC1

MAK-UNK-69bf97dd-8
0.200

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O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1

MED-COV-4280ac29-31
0.200

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COCCn1cc(CC(=O)NC2CCCC2)c2cccnc21

MAR-TRE-3159af1a-73
0.200

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O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1

AAR-POS-d2a4d1df-40
0.200

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CN(C)C(=O)c1ccc(CNS(C)(=O)=O)c(CN2CCN(C(=O)CCl)CC2)c1

TAM-UNI-d1c3dd9f-4
0.200

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O=C1NCCCc2cccc(CN3CCN(C(=O)CCl)CC3)c21

TAM-UNI-d1c3dd9f-15
0.200

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NS(=O)(=O)CCNc1ncccc1CN1CCN(C(=O)CCl)CC1

STU-CHA-464c0256-1
0.200

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Oc1ccc(CN2CCNCC2)cc1CNc1nc2ccccc2[nH]1

MAK-UNK-1ac43cfa-1
0.200

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O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(Cc2cccc3ccccc23)CC1

KRI-MAR-d2e3ef86-6
0.200

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C=CC(=O)N1CCN(Cc2cccc3ccccc23)CC1

JOO-IND-6372a4f3-4
0.200

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O=C(Nc1ccccc1Oc1ccccc1CNc1nc2ccccc2[nH]1)C1CCN(C(=O)CCl)CC1

MAK-UNK-a7992eb3-4
0.200

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CNC(=O)Cc1c(C)cccc1CN1CCN(C(=O)CCl)CC1

STE-UNK-13e151dd-1
0.200

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Discussion:

Contributor: Franca Klingler, BioSolveIT - Tue, 31 Mar 2020 12:51:38 +0000