Molecule Details

YOI-UNK-54141b3d-2 View Submission
O=C(CC1CCC1F)N(CCn1[nH]o1)C1CN=CC=N1
Molecular Properties
SMILES:
O=C(CC1CCC1F)N(CCn1[nH]o1)C1CN=CC=N1
MW: 283.14
Fraction sp3: 0.75
HBA: 5
HBD: 1
Rotatable Bonds: 6
TPSA: 78.89
cLogP: 0.86
Covalent Warhead: ✗
Covalent Fragment: ✗

O=C(CC1CCC1F)N(CCn1[nH]o1)C1CN=CC=N1

YOI-UNK-a3b34759-2
1.000

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CCC1=NCC(N(CCn2[nH]o2)C(=O)CCl)N=C1

YOI-UNK-a3b34759-1
0.405

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CCC1=NCC(N(CCn2[nH]o2)C(=O)CCl)N=C1

YOI-UNK-54141b3d-1
0.405

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O=C(O)CC1COCCC1NC(=O)c1cncnc1

MAR-TRE-be9ff7d2-69
0.185

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O=C(NCc1cn(C2CCOC2)nn1)c1cncnc1

MAR-TRE-be9ff7d2-60
0.184

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CN(C)C(=O)CC1CCCCC1NC(=O)c1cncnc1

MAR-TRE-92684b97-39
0.183

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O=C(CCl)N1CCN(S(=O)(=O)C2CCCC2F)CC1

KAT-UNK-c8a6cb16-1
0.179

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Cc1n[nH]c(CN2CCC(NC(=O)c3cncnc3)C2=O)n1

MAR-TRE-be9ff7d2-53
0.178

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NS(=O)(=O)c1ccc(OC2CCC(CCN3CCC(=O)CC3)C(CC(=O)N(CNC(=O)NC3CC3)C3CCCNC3)C2)cc1

FEL-WAB-fb168420-1
0.178

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CC(=O)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-2
0.177

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CCN(C)C(=O)CC1CCCCC1NC(=O)c1cncnc1

MAR-TRE-92684b97-62
0.175

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O=C(C[C@@H]1CCNC[C@@H]1Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)on1)N1CCN(c2ccc(F)cc2)CC1

BRU-UNI-248b30bc-10
0.174

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Cn1cncc1CNC(=O)N1CCC[C@@H](F)C1

RAF-POL-950dada1-5
0.174

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CCN1CCOC(CNC(=O)c2cncnc2)C1c1cncn1C

MAR-TRE-e82e6c98-3
0.173

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COCC(=O)N1CCC(NC(=O)c2cncnc2)CC1

MAR-TRE-e82e6c98-65
0.172

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O=C(NC1COCC1N1CCOCC1)c1cncnc1

MAR-TRE-c317dd82-18
0.172

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COC(=O)C1COCCC1NC(=O)c1cncnc1

MAR-TRE-e82e6c98-81
0.172

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CCNCc1cn(CC(=O)N2CCN(C)CC2)nn1

JAR-KUA-672ec752-14
0.172

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Cn1nccc1C1OCCC1CNC(=O)c1cncnc1

MAR-TRE-e82e6c98-10
0.172

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C=CC(=O)NCC(=O)N(CCN1CCOCC1)Cc1sccc1Br

JUA-UNI-bc099708-3
0.171

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O=C(Cn1ccnc1)N(Cc1cc(Cl)c(Cl)cc1F)C1CCOCC1

JUL-TUD-06b2044f-130
0.171

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Cn1cncc1C1C(CNC(=O)c2cncnc2)CCCN1C1CC1

MAR-TRE-a9136c7b-83
0.171

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Cc1nc(CN2CCN(C(=O)CCl)CC2)cs1

SAD-SAT-5b1897b2-2
0.170

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Cn1cc(CCCc2ccccc2)c(C(=O)NC[C@@H]2CCCO2)n1

PAU-UNI-6d15a9f5-1
0.170

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O=C(C[C@@H]1CCNC[C@@H]1Cc1cc(-c2ccc(F)cc2)on1)N1CCN(c2ccccc2)CC1

BRU-UNI-418e22dc-7
0.169

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Cc1cc(CN(C)C(=O)NC2CC2N)no1

RAF-SAT-b3ff87a1-1
0.169

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O=C1CCC(CO)N1c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-57
0.169

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C=CCN[C@H]1C[C@@H]1NC(=O)N(CNS(=O)(=O)C1CCCCC1)Cc1cc(C)on1

ALI-DIA-59c2fdb0-4
0.168

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Cc1cc(CN(C)C(=O)N(C2CC2)C2CC(c3ccccc3)CN(S(C)(=O)=O)C2)no1

PET-SGC-2aaf6909-1
0.168

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CC(=O)N1CCN(Cc2ccc3cc(C(N)=O)ccc3c2F)C[C@@H](c2cccnc2)C1

KEI-UNI-85a52787-4
0.168

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C=CCN[C@H]1C[C@@H]1NC(=O)N(CNC(=O)C1CCCCC1)Cc1cc(C)on1

ALI-DIA-59c2fdb0-5
0.167

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CCCCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)[nH]c(=O)n2C

MAR-LAB-ff9967db-11
0.165

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CN1CC(CNC(=O)C2CCOc3cc(F)c(Cl)cc32)C1

JUL-TUD-06b2044f-66
0.165

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O=C(CC1CCCCC1)Nc1cccnc1F

SID-ELM-8b394441-2
0.165

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COC(=O)N(C(=O)CC1CCCC(C(F)F)C1O)c1cncc2ccccc12

MAK-UNK-c749d764-25
0.164

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O=C(c1cc[nH]c1)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-10
0.163

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Oc1cc(O)cc(NC2OCC(C(O)CCl)CC2F)c1

VIT-UNK-525497ca-4
0.163

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C[C@H](CS[C@H]1CCO[C@@H]1C)C(=O)N1CCN(C)CC1

JOH-IMS-cc7b4c67-5
0.163

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CC(C)(C)C(=O)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-12
0.163

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Cc1cc(CN(C)C(=O)N2CCC(NC(=O)c3ccccc3)CC2)no1

SIM-SYN-7db9eb24-2
0.162

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C=CC(=O)NCC(=O)N(Cc1ccccc1)C[C@@]1(O)CN2CCC1CC2

JUA-UNI-a9dfaed1-4
0.162

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CC(=O)Nc1ccc(CN2CCC(NC(=O)c3cncnc3)CC2)cc1

MAR-TRE-a9136c7b-89
0.162

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O=C(NCc1cc(C2OCCO2)ccc1F)c1cncnc1

MAR-TRE-799db12b-7
0.162

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O=C(c1ccc(C(F)(F)F)cc1)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-14
0.161

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Cc1cc(CN(CC(=O)c2cc(F)cc3c2N=C(S(N)(=O)=O)C3)C(=O)NC2CC2)no1

FRA-DIA-3f9ae552-2
0.161

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

AAR-POS-d2a4d1df-9
0.161

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O=C(c1cc[nH]n1)N1CC(NCc2noc(C3CC3)n2)C(C(F)(F)F)C1

KUS-THE-322b9b63-10
0.161

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Cc1cc(CN(CC2C(O)CCCN2Cc2ccccc2)C(=O)CCl)no1

MAK-UNK-987948f6-1
0.161

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CC(=O)N1CCc2c(nc(-c3ccccn3)nc2NCCn2cccn2)C1

MAT-POS-ea426761-84
0.161

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CC(C)n1cnnc1CNC(=O)C1CCOc2ccccc21

NAU-LAT-8502cac5-9
0.160

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CN(C)C(=O)c1nn(C2CCOCC2)cc1CNC(=O)c1cncnc1

MAR-TRE-c317dd82-67
0.160

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Cc1nc2c(c(=O)[nH]1)CN(C(=O)CN(C)Cc1ccccn1)C2

MAR-TRE-c8530538-40
0.160

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CC(=O)OC(=O)n1nccc1NC(=O)N1CCCCCO1

EMM-WAB-00d33046-2
0.160

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O=C(NCCN1CC(C(=O)O)CC1=O)c1cncnc1

MAR-TRE-e82e6c98-22
0.160

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CN1CCC(CCN(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(OC3CC(=O)N3)c2)C1

ALF-EVA-650655fc-4
0.159

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CP(C)(=O)C1CCCCC1NC(=O)c1cncnc1

MAR-TRE-92684b97-57
0.159

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CCN1CCOC(CNC(=O)c2cncnc2)C1c1ccnn1C

MAR-TRE-e82e6c98-4
0.159

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O=C(Nc1nncn1C1CC1F)C1CCOc2ccc(Cl)cc21

JOH-UNI-d0d90dc1-3
0.159

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Cc1cc(CN(C(=O)NC2CC2)C2CCC(CN3CCCc4ccc(S(N)(=O)=O)cc43)CC2)no1

DAR-DIA-37454fd7-2
0.159

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COCC(=O)c1nc(O)oc1CCl

MAR-TRE-8a25d817-94
0.159

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O=C(CC1CS(=O)(=O)C=N1)NC1CCOc2ccccc21

MAK-UNK-942dcb71-10
0.158

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COc1ccnc(/C(F)=C(/C2CCN(C(C)=O)CC2)S(N)(=O)=O)c1OC

JON-UNI-bb9dc649-5
0.158

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CN1CCN(C(=O)Cc2c(F)[nH]c3nccnc23)CC1

SID-ELM-1f105489-5
0.158

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O=C(Nc1nncn1C1CC1F)C1CCOc2ccc(Cl)c(F)c21

JOH-UNI-d0d90dc1-1
0.157

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O=C(CCl)N(c1ccc(F)cc1Cc1c[nH]cn1)C1C=CS(=O)(=O)C1

SAL-INS-1c7a5a55-10
0.157

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CC(=O)N1CCC(Oc2ccsc2)NC1

MAK-UNK-212f693e-3
0.157

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O=C(O)C1C(O)CCN1c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-85
0.157

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CCN(CC)C(=O)CC1CNCCN1Cc1ccccn1

ROM-UNK-ef52a3c9-2
0.157

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O=C(NC1CC(=O)N(CCN2CCOCC2)C1)c1cncnc1

MAR-TRE-c317dd82-69
0.157

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CCc1c[nH]c2c(OC3CCN(C(C)=O)CC3)cc(F)c(Cl)c12

BEN-VAN-d8fd1356-26
0.157

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Cc1cc(CN(CCS(=O)(=O)C2CCCCC2)C(=O)N[C@H]2C[C@@H]2CCCCl)no1

ALI-DIA-59c2fdb0-1
0.157

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Cc1cc(CN(CC2C(O)CCCN2Cc2ccccc2)C(=O)NC2CC2)no1

IFT-SAT-023cfffe-2
0.157

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CN(C)c1cnc(F)c(NC(=O)CC2CCCCC2)c1

SID-ELM-b654bfa2-9
0.156

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O=C(CCl)N1CCN(C(c2ccccc2)C2CCOCC2)CC1

GIA-UNK-20b63697-2
0.156

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O=C(c1ccc2c(c1)OCO2)c1nc(O)oc1CCl

MAR-TRE-8a25d817-17
0.156

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CNC(=O)C1C=CC(C2=COC(C)CN2C(=O)N2CCN([C@@H]3CCC[C@H]3N(C)CCOC)CC2)=NC1

JON-UNI-4b544d07-2
0.156

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NS(=O)(=O)c1cc(C(=O)N[C@H]2C[C@H]2F)c(Br)c(C(=O)N2CC2)c1

MED-UNK-7e7dab56-3
0.156

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CCO/C=C/NC(=O)N(CNC(=O)C1CCCCC1)Cc1cc(C)on1

ALI-DIA-59c2fdb0-6
0.156

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O=C1NC(=O)C(CCCC(O)C2COC(Nc3cc(O)cc(O)c3)C(F)C2)N1

VIT-UNK-525497ca-5
0.156

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CCN1CCCC1C1CCCN1C(=O)CCc1c[nH]c2ccccc12

RED-RED-10c9212c-33
0.156

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CC1CCCCN1C(=O)CCl

MAK-UNK-f983951f-27
0.156

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O=C(NC1COCC1n1cc(C2CC2)nn1)c1cncnc1

MAR-TRE-799db12b-57
0.155

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CN1CCOC(C(NC(=O)c2cncnc2)c2ccc(Cl)cc2)C1

MAR-TRE-799db12b-8
0.155

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O=C(Nc1cccnc1)N(CCN1CCCOCC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-9
0.155

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O=C(Nc1cncc(CO)c1)N[C@@H]1CC[C@H]2O[C@@H]2C1

FRA-FAC-9ed5a63a-6
0.155

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CSC1CN=C(CC=O)C1NCCc1ccccc1

MAK-UNK-194150d3-5
0.155

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COC(=O)C(CNC(=O)c1cncnc1)C1CCOC1

MAR-TRE-e82e6c98-56
0.155

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CN(Cc1ccc(Cl)c(Cl)c1)C(=O)CC1CCNC1=O

JUL-TUD-06b2044f-65
0.155

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CN1CCN(C(=O)Cc2c[nH]c3ncncc23)CC1

SID-ELM-1f105489-1
0.155

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CC(=O)N1CCC2CCc3cc(S(N)(=O)=O)[nH]c3N2C1

HAN-UNI-e165996f-1
0.155

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O=C(Nc1cccnc1)N(CCN1CCOCC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-6
0.155

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CCNC1=NC=CCC1CC1(C2(O)CC(F)=CCO2)CCN(C)C1

JON-UIO-cc955e79-2
0.155

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Cc1nn(CC(=O)N2CCCC2CN2CC(C)OC(C)C2)c(=O)c2ccccc12

NJA-MAN-b8640440-2
0.155

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O=C(Nc1cccnc1)N(CCN1CCC(O)CC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-13
0.155

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CC(=O)NCCc1c[nH]c2c(CC3CCN(C(=O)CCl)CC3)cc(F)cc12

NIR-THE-0d6461ce-2
0.155

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O=C1NC2CSC(CCCCC(=O)Oc3csc(CCl)n3)C2N1

MAR-TRE-36bf7dba-73
0.155

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CC(=O)N1CCN(Cc2ccc3nc(S(N)(=O)=O)ccc3c2F)C[C@@H](c2cccnc2)C1

KEI-UNI-85a52787-5
0.154

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Cn1cc(CCN(C(=O)C2CCOc3cc(Cl)ccc32)c2cncc3ccccc23)c(=O)[nH]c1=O

ALP-POS-a0a4abd7-8
0.154

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Cc1ccc(S(=O)(=O)N2CCC(NC(=O)N(C)Cc3cc(C)on3)CC2)cc1

SIM-SYN-3099a863-1
0.154

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O=C(COC1CNC1)N1CCC[C@H]2CNC[C@H]21

RAF-POL-950dada1-20
0.154

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Discussion:

Contributor: Yoishik Rakshit - Fri, 05 Jun 2020 09:32:19 +0000