Molecule Details

RHY-UNK-4b26e9be-2 View Submission
NCc1ccc(C(O)NC2CCC(C(=O)O)CC2)c(O)c1
Molecular Properties
SMILES:
NCc1ccc(C(O)NC2CCC(C(=O)O)CC2)c(O)c1
MW: 294.351
Fraction sp3: 0.53
HBA: 5
HBD: 5
Rotatable Bonds: 5
TPSA: 115.81
cLogP: 1.0748
Covalent Warhead: ✗
Covalent Fragment: ✔️

non_ring_acetal

het-C-het not in ring

o-Substituted phenols (2)

mannich_A(296)

O=C(Nc1ccccc1O)C1CCN(C(=O)CCl)CC1

AAR-POS-0daf6b7e-6

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O=C(NC1CCN(C(=O)CCl)CC1)c1ccccc1

AAR-POS-0daf6b7e-5

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NS(=O)(=O)c1cc(C(=O)N[C@H]2C[C@H]2F)c(Br)c(C(=O)N[C@H]2CC[C@@H](C(=O)O)CC2)c1

MED-UNK-7e7dab56-9
0.271

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NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-62
0.250

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O=C(O)C1CCC(Cn2ccn(CC3CCC(C(=O)O)CC3)c2=[Au+]Cl)CC1

MAR-TRE-d3c2bf0e-42
0.250

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O=C(O)[C@H](O)Cc1ccc(O)c(O)c1

MAR-TRE-fffca54f-71
0.235

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O=C(O)[C@@H](Cc1ccc(O)cc1)N[C@@H]1CCS(=O)(=O)C1

MAR-TRE-e86a56b5-28
0.235

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O=C(O)C1CCC(n2ccn(C3CCC(C(=O)O)CC3)c2=[Au+]Cl)CC1

MAR-TRE-d3c2bf0e-4
0.225

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NCc1ccc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2c1

MAK-UNK-8be7dca9-5
0.221

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CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1CCCC1C(=O)O

AAR-POS-fca48359-3
0.221

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CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O

DAV-UNI-bdcebb58-1
0.221

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O=C(O)C(Cc1ccc(O)c(O)c1)Nc1cncnc1

MAR-TRE-85681e92-46
0.220

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NCCc1ccc(O)c(O)c1

KEI-TRE-bda2794f-1
0.219

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C[C@H](N[C@@H](CCc1ccccc1)C(=O)OCS)C(=O)N1CCC[C@H]1C(=O)O

DAV-UNI-bdcebb58-4
0.216

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O=C(CCl)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-45
0.216

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NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O

MAR-TRE-e86a56b5-56
0.216

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CC(=O)c1cc(C[C@H](N)C(=O)O)ccc1O

MAR-TRE-e86a56b5-40
0.216

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O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1

MAR-TRE-e86a56b5-19
0.214

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C[C@@H](Cc1ccc(O)c(O)c1)[C@H](C)Cc1ccc(O)c(O)c1

MAR-TRE-fffca54f-79
0.212

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Nc1cc(CC(Nc2cncnc2)C(=O)O)ccc1O

MAR-TRE-85681e92-42
0.212

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NCc1ccc2cncc(NC(=O)Cc3cc(Cl)cc(OC4CC(=O)N4)c3)c2c1

ALF-EVA-0b412456-5
0.211

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C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-47
0.211

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Oc1ccc(CCn2ccn(CCc3ccc(O)c(O)c3)c2=[Au+]Cl)cc1O

MAR-TRE-d3c2bf0e-3
0.211

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NCc1ccc(C2CCN(C(=O)CCl)CO2)cc1

NIM-UNI-43fe0159-2
0.210

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NCc1ccc(C(N)=O)cc1

KEN-ILL-f8fa3277-1
0.210

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Nc1cc(C[C@H](N)C(=O)O)ccc1O

MAR-TRE-e86a56b5-71
0.208

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-fffca54f-96
0.208

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-63
0.208

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COC(=O)[C@@H](N)Cc1ccc(O)c(C(C)=O)c1

MAR-TRE-e86a56b5-32
0.208

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O=C(NCC1(F)CCC(C(=O)O)CC1)c1cncnc1

MAR-TRE-92684b97-52
0.207

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NCc1ccc2c(NC(=O)[C@@H]3COc4ccc(Cl)cc43)cncc2c1

ERI-UCB-b3e6b0c2-10
0.206

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O

MAR-TRE-e86a56b5-58
0.205

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N[C@@H](Cc1ccc(O)c(I)c1)C(=O)O

MAR-TRE-e86a56b5-88
0.205

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CC(C)NC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-23
0.205

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C=CC(=O)NC1CCN(Cc2ccc(F)cc2)CC1

AHN-SAT-02ef6d10-2
0.205

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Cc1ccc(S(=O)(=O)NCC(=O)N2CCC(NS(N)(=O)=O)CC2)cc1

JAR-KUA-41bd5a3d-9
0.205

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O=C(N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O)c1cccnc1

MAR-TRE-e86a56b5-35
0.205

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NCC1CCNCC1NC(=O)CCc1c[nH]c2ccccc12

FEL-WAB-fb168420-2
0.204

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NCc1cncc(NC(=O)C2CCOc3ccc(Cl)cc32)c1

NAU-LAT-b7d8c353-1
0.204

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O=C(Cc1cncnc1)NC(=O)C1CC1

MAK-UNK-748f8b7a-14
0.203

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CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-31
0.203

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O=C(CCc1cncnc1)NC(CNC(=O)C1CC1)c1ccccc1

BAR-COM-4e090d3a-67
0.202

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NCc1ccc2c(NC(=O)[C@@H]3CNc4ccc(Cl)cc43)cncc2c1

ERI-UCB-b3e6b0c2-11
0.200

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Nc1ccc(CC(Nc2cncnc2)C(=O)O)cc1

MAR-TRE-85681e92-74
0.200

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O=C(S)C1CCN(Cc2ccccc2)CC1

GIA-UNK-5ec6c2b8-3
0.200

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COC(=O)C(NS(=O)(=O)NS(N)(=O)=O)c1ccc(CN2CCN(C(=O)CCl)CC2)cc1C

MAK-UNK-af83ef51-14
0.198

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CC[C@@H](CNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1

AAR-UNI-c25c2f1e-75
0.198

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NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1

MAR-TRE-e86a56b5-36
0.198

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O=C(O)C(Cc1ccc(O)c(F)c1)Nc1cncnc1

MAR-TRE-85681e92-40
0.198

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O=C(O)C(Cc1ccc(O)c(I)c1)Nc1cncnc1

MAR-TRE-85681e92-78
0.198

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O=C(O)[C@H](Cc1ccc(O)cc1)N1C(=O)[C@H]2CCCC[C@H]2C1=O

MAR-TRE-e86a56b5-15
0.198

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O=C(N[C@H](Cc1ccc(O)cc1)C(=O)O)c1ccco1

MAR-TRE-e86a56b5-67
0.198

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NCc1ccc2cncc(NC(=O)[C@@H]3CCNc4cc(Cl)c(Cl)cc43)c2c1

ALF-EVA-82cf4849-10
0.196

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CN1C[C@@H](C(=O)Nc2cncc3cc(CN)ccc23)c2cc(Cl)ccc21

ERI-UCB-b3e6b0c2-12
0.196

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O=C(NC(Cc1cccc(Oc2ccccc2)c1)C(=O)O)C1CCN(C(=O)CCl)CC1

YOI-UNK-15f562e8-1
0.196

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CC(O)CNC(=O)C(=O)NCc1ccc2c(c1)OCO2

MAR-TRE-fd17a9b8-13
0.195

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O=C(Cc1cccc(Cl)c1)N[C@@H]1CCOC1

PET-UNK-f92d7c0c-4
0.195

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O=C(Cc1cccc(Cl)c1)N[C@H]1CCOC1

PET-UNK-f92d7c0c-5
0.195

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O=C(NCCc1ccncc1)NC1CCCCC1

AAR-POS-d2a4d1df-12
0.195

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Cn1ccn(CCc2ccc(O)c(O)c2)c1=[Au+]Cl

MAR-TRE-4f39ef4a-23
0.195

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COc1cc(C[C@@H](N)C(=O)O)ccc1O

MAR-TRE-e86a56b5-52
0.195

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NCc1cncc(C(=O)N2C[C@@H](c3ccccc3)[C@@H]3CCC[C@@H]32)c1

RAI-NOV-2f6a9876-3
0.194

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Cc1ccc(CCNC(=O)NCC(=O)NC2CCCCC2)cn1

AAR-UNI-c25c2f1e-96
0.194

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Cn1ccn(CC(=O)NC(Cc2ccc(O)cc2)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-25
0.194

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O=C(Cc1ccccc1)N(C(=O)NC1CC1)c1cccnc1

MIC-SGC-657978c3-7
0.193

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O=C(Nc1ccccc1)C1CCN(C(=O)CB(O)O)CC1

JAG-SYN-9c2cd0bd-8
0.193

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NCc1ccc2cncc(NC(=O)[C@@H]3COc4ccc(Cl)cc43)c2c1

ERI-UCB-b3e6b0c2-1
0.192

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O=C(S)C1CCN(C(=O)Cc2ccccc2)CC1

GIA-UNK-5ec6c2b8-5
0.192

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CC(=O)NC1CCC(C2Cc3c(ccc(O)c3O)C(CN)O2)CC1

MAK-UNK-c7aa8293-15
0.191

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CNC(=O)c1cc(S(=O)(=O)N2CCC(C(=O)O)CC2)ccc1OC

MAR-TRE-fd17a9b8-100
0.191

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O=C(NC1CC1)N(Cc1cccnc1)C(=O)c1ccccc1

MIC-SGC-657978c3-2
0.191

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NS(=O)(=O)c1cc(C(=O)NC2CC2)c(Br)c(C(=O)N[C@H]2C[C@H]2F)c1

MED-UNK-7e7dab56-6
0.190

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NCc1ccc2cncc(NC(=O)[C@@H]3CNc4ccc(Cl)cc43)c2c1

ERI-UCB-b3e6b0c2-2
0.190

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NC[C@H]1CC[C@@H](C(=O)NCc2ccc(C(=O)Nc3cccnc3)cc2)O1

MAR-TRE-4b834d9a-67
0.190

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O=C(O)c1ccc(CN2CCCN(Cc3ccc(C(=O)O)c(O)c3)C2=O)cc1O

LAU-OPA-3eee07c1-2
0.190

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NCc1cc2c(S(N)(=O)=O)cccc2n1C(=O)N1CCC(O)CC1

HAR-NEW-e34cb1ae-8
0.189

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O=C(Cc1ccccc1)N(Cc1cccnc1)C(=O)NC1CC1

MIC-SGC-657978c3-1
0.189

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O=C(Cc1cccc(Cl)c1)N[C@@H]1CCCOC1

PET-UNK-f92d7c0c-1
0.188

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O=C(Cc1cccc(Cl)c1)N[C@H]1CCCOC1

PET-UNK-f92d7c0c-6
0.188

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CCN1CCCC1C1CCCN1C(=O)CCc1c[nH]c2ccccc12

RED-RED-10c9212c-33
0.188

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CNC1C(O)OCC(O)C1OC(C(=O)NS(N)(=O)=O)c1ccc(CN2CCN(C(=O)CCl)CC2)cc1C

MAK-UNK-af83ef51-16
0.188

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Cc1cc(CN(C)C(=O)NC2CC2)no1

AAR-POS-d2a4d1df-9
0.188

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O=C(O)C(Cc1ccc(O)cc1)Nc1cncnc1

MAR-TRE-85681e92-70
0.188

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COc1ccc(C[C@@](C)(NC(N)=O)C(=O)O)cc1OC

MAR-TRE-e86a56b5-91
0.188

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N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(NC(=O)C2CC2)nc1

MAR-TRE-f6f5f473-80
0.187

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O=C(O)C1CCCCC1C(=O)NCc1ccc2c(c1)OCO2

MAR-TRE-fd17a9b8-77
0.187

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O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O

MAR-UCB-195bc32d-43
0.187

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

JAR-IMP-ed466bb3-17
0.186

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CC(Cc1ccc(O)c(O)c1)NC(=O)c1cncnc1

MAR-TRE-8190bb11-97
0.186

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CNC(=O)c1cc(S(=O)(=O)N2CCC(C(=O)O)CC2)cs1

MAR-TRE-fd17a9b8-42
0.186

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O=C(CCc1ccccc1)NC1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-9
0.186

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NC(N)c1ccc(C(=O)NCc2ccc(C(=O)O)cc2)c(O)c1

RHY-UNK-4b26e9be-1
0.186

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COC(=O)[C@H]1c2c(/C=C/C(=O)O[C@@H](Cc3ccc(O)c(O)c3)C(=O)O)ccc(O)c2O[C@H]1c1ccc(O)c(O)c1

FAB-ASS-ec2fd593-2
0.186

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NCC(=O)CNc1cncnc1

MAR-TRE-85681e92-93
0.186

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CC(NC(=O)CCc1cccc(S(N)(=O)=O)c1)N1CCC(O)CC1

MAK-UNK-1cb0e944-9
0.186

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O=C(Nc1ccccc1)C1CCN(CCCl)CC1

JAG-SYN-9c2cd0bd-9
0.185

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O=C(Nc1ccccc1)C1CCN(CB(O)O)CC1

JAG-SYN-9c2cd0bd-14
0.185

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NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1ccccc1

MAR-TRE-e86a56b5-69
0.185

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CN1C[C@@H](C(=O)Nc2cncc3ccc(CN)cc23)c2cc(Cl)ccc21

ERI-UCB-b3e6b0c2-3
0.185

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CCC(=O)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-19
0.185

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O=C(Nc1ncc2c(n1)CCC(C(=O)O)C2)c1cncnc1

MAR-TRE-4f781e27-13
0.185

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CC(C)c1ccc(CCCNC(=O)C2CCN(C(=O)CCl)CC2)cc1

SAD-SAT-29425be4-15
0.185

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Discussion:

Contributor: Rhys Edwards - Fri, 03 Apr 2020 07:00:29 +0000