Molecule Details

SAL-INS-cba98abe-1 View Submission
O=C(Nc1cnc[nH]1)Nc1sc2cc(CCc3ncc[nH]3)[nH]c2c1CC1CCC(O)CC1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
O=C(Nc1cnc[nH]1)Nc1sc2cc(CCc3ncc[nH]3)[nH]c2c1CC1CCC(O)CC1
MW: 453.572
Fraction sp3: 0.41
HBA: 5
HBD: 6
Rotatable Bonds: 7
TPSA: 134.51
cLogP: 4.1984
Covalent Warhead: ✗
Covalent Fragment: ✗

CC(=O)NCCc1c[nH]c2ccc(F)cc12

AAR-POS-d2a4d1df-2

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OC1CCN(Cc2ccsc2)CC1

AAR-POS-d2a4d1df-7

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O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11

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O=C(Cc1cnc[nH]1)Nc1sc2cc(CCc3ncc[nH]3)[nH]c2c1CC1CCC(O)CC1

SAL-INS-cba98abe-4
0.723

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O=C(Nc1ccncn1)Nc1sc2cc(CCc3ncc[nH]3)[nH]c2c1CC1CCC(O)CC1

SAL-INS-3161d1be-1
0.714

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O=C(Cc1sc2cc(CCc3ncc[nH]3)[nH]c2c1CC1CCC(O)CC1)Nc1cnc[nH]1

SAL-INS-cba98abe-5
0.673

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O=C(Nc1ccncn1)Nc1sc2cc[nH]c2c1CC1CCC(O)CC1

SAL-INS-3161d1be-3
0.422

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O=C(Nc1c[nH]cn1)Nc1sc2cc[nH]c2c1CC1CCC(O)CC1

SAL-INS-cba98abe-3
0.421

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O=C(Cc1c[nH]cn1)Nc1sc2cc[nH]c2c1CC1CCC(O)CC1

SAL-INS-cba98abe-8
0.366

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O=C(Cc1sc2cc[nH]c2c1CC1CCC(O)CC1)Nc1c[nH]cn1

SAL-INS-cba98abe-9
0.333

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OC1CCC(Cc2csc3c(CCc4ncc[nH]4)c[nH]c23)CC1

SAL-INS-3161d1be-4
0.327

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O=C(Nc1c[nH]cn1)Nc1cc2[nH]cc(CCc3ncc[nH]3)c2s1

SAL-INS-cba98abe-2
0.261

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O=C(Cc1cc2[nH]cc(CCc3ncc[nH]3)c2s1)Nc1c[nH]cn1

SAL-INS-cba98abe-6
0.252

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O=C(Cc1c[nH]cn1)Nc1cc2[nH]cc(CCc3ncc[nH]3)c2s1

SAL-INS-cba98abe-7
0.252

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O=C(Nc1ccncn1)Nc1cc2[nH]cc(CCc3ncc[nH]3)c2s1

SAL-INS-3161d1be-2
0.252

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C[C@]1(CCc2cccc(NC(=O)Nc3cccnc3)c2)NC[C@@H]1O

BAR-COM-21d20d65-2
0.229

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Cc1ncc(CCc2cccc(NC(=O)Nc3cccnc3)c2)[nH]1

BAR-COM-21d20d65-5
0.222

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O=C(CCc1ncc[nH]1)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-90036822-82
0.222

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O=C(Nc1cncc2ccccc12)C1CCN(Cc2ncc[nH]2)c2ccc(Cl)cc21

RAL-THA-8416115c-5
0.216

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O=C(Nc1cccnc1)Nc1cccc(CN2CCCC(O)C2)c1

WIL-UNI-5578df48-30
0.213

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NC1=[SH]C(Cc2cccc(NC(=O)Nc3cccnc3)c2)C(=O)N1

WIL-UNI-5578df48-29
0.213

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N#Cc1cccc(N(CCN2CCC(O)CC2)C(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-24
0.209

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O=C1CC(OCc2ccc(NC(=O)Nc3cccnc3)s2)N1

TRY-UNI-bbd40bb4-3
0.207

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

JOR-UNI-2fc98d0b-13
0.206

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CCNc1ncc(C#N)cc1N(CCN1CCC(O)CC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-25
0.206

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O=C1CC(Oc2ccc(NC(=O)Nc3cccnc3)s2)N1

TRY-UNI-bbd40bb4-4
0.205

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Cc1ccncc1NC(=O)C(CN1CCC(O)CC1)c1ccccc1

SAM-UNK-2684b532-10
0.205

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C[C@H]1CC[C@H](CC(=O)Nc2cccnc2)CC1

MED-UNK-e6e8ef8a-3
0.204

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O=C(Nc1cccnc1)Nc1cccc(CCC2(CO)CC2)c1

BAR-COM-21d20d65-4
0.203

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O=C(Nc1cccnc1)N(c1cccc2cc[nH]c12)C1CCC(O)CC1

DUN-NEW-f8ce3686-16
0.203

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O=C(Nc1cccnc1)Nc1ccccc1CCN1CC(O)C1

BAR-COM-5694a99d-1
0.202

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NC1NCC(c2cccc(NC(=O)Nc3cccnc3)c2)O1

WIL-UNI-5578df48-23
0.200

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Cc1ccncc1NC(=O)Nc1ccccc1CN1CCC(O)CC1

SAM-UNK-2684b532-8
0.198

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O=C(NC(Cc1ncc[nH]1)c1ccccc1)c1cncnc1

MAR-TRE-8190bb11-6
0.198

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O=C(Nc1cccnc1)NC1CCCCC1

ALE-HEI-f28a35b5-8
0.198

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)c1cnc(C2CCC2)nc1

ALP-POS-e980f4ea-63
0.197

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N#CC1(CCc2cccc(NC(=O)Nc3cccnc3)c2)CCC1

BAR-COM-21d20d65-7
0.197

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N#Cc1cccc(N(CCC2CC2)C(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-9
0.197

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

LON-WEI-120e5cf5-11
0.196

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O=C(Nc1cccc(Cl)c1)Nc1cnccc1CCNC(=O)NC1CCCCC1

DAR-DIA-03336633-3
0.195

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O=C(CC1C[C@@H]2CC[C@@H](C1)N2)NCC(=O)Nc1cccnc1

MAR-TRE-3e4e6814-49
0.195

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CS(=O)(=O)N1CCC(CNC(=O)C(=O)Nc2cccnc2)CC1

MAR-TRE-7f7bb9f0-33
0.195

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O=C(CC1CCCCC1)Nc1c(Cl)ncc2[nH]cnc12

SID-ELM-8b394441-24
0.195

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Cc1ccncc1NC(=O)C(C)CC1CC1

MAT-POS-590ac91e-5
0.194

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O=C(Nc1cncc2ccccc12)C1CN(Cc2ncc[nH]2)S(=O)(=O)c2ccc(Cl)cc21

ALP-POS-a577c8a2-3
0.194

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O=C(NCCN1CCOCC1)[C@H]1CC(Cc2cccnc2)=C[C@H]1c1cccc(Cl)c1

DAR-DIA-43a5904b-16
0.194

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CC1CCN(CCN(C(=O)Nc2cccnc2)c2cccc(Cl)c2)CC1

JOR-UNI-2fc98d0b-15
0.194

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N#Cc1cccc(N(CN2CCC(O)CC2)C(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-5
0.194

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O=C(Nc1cccnc1)Nc1cccc(CCC(O)CCO)c1

WIL-UNI-5578df48-24
0.193

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O=C(Nc1cccnc1)N(CCC1CC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-8
0.193

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CC1CC(N(C(=O)c2cnc[nH]2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)CCO1

ALP-POS-e980f4ea-43
0.193

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O=C(Nc1cncc2ccccc12)C1CCN(Cc2cnc[nH]2)c2ccc(Cl)cc21

RAL-THA-8416115c-11
0.193

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O=C(Nc1cncc2ccccc12)C1CCN(Cc2cnc[nH]2)c2ccc(Cl)cc21

ALP-POS-966f8da6-1
0.193

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O=C(Nc1cncc2ccccc12)C1CCN(Cc2cnc[nH]2)c2ccc(Cl)cc21

ALP-UNI-b33a865d-1
0.193

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CCNc1ncc(C#N)cc1N(CN1CCC(O)CC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-6
0.193

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O=C(Nc1cccnc1)C1CCCN(c2cc(=O)[nH]cn2)C1

MAR-TRE-2fd8122f-8
0.192

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O=C(Cc1cccnc1)N(c1cc2c(s1)CCCC2)C1CCC(O)CC1

WAR-XCH-bdd24732-28
0.192

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)C1COC(C2CC2)C1

ALP-POS-e980f4ea-42
0.192

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O=C(Nc1cccnc1)N(CN1CCC(O)CC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-3
0.190

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O=C(Nc1cncc2ccccc12)C1c2cc(Cl)ccc2CCN1S(=O)(=O)c1ncc[nH]1

EDJ-MED-487c5e9f-5
0.190

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NC(=O)[C@H]1[C@@H](c2cccc(Cl)c2)C=C(Cc2cccnc2)[C@@H]1O

DAR-DIA-43a5904b-6
0.190

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NC(Cc1ccc2oc(=O)[nH]c2c1)C(=O)Nc1cccnc1

MAR-TRE-2fd8122f-51
0.190

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O=C(Nc1cccnc1)Nc1cccc(CCCc2ccc[nH]2)c1

BAR-COM-21d20d65-3
0.190

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NC(=O)[C@H]1C(O)C(Cc2cccnc2)=C[C@H]1c1cccc(Cl)c1

DAR-DIA-43a5904b-5
0.190

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O=C(CC[C@H]1CCNC1)NCC(=O)Nc1cccnc1

MAR-TRE-3e4e6814-67
0.190

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O=C(Nc1cccnc1)c1cc(Cl)cc(-c2ccccc2)c1O

CHR-SOS-7098f804-13
0.190

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Cc1ccncc1NC(=O)CC(c1csc(C#N)c1)N1CCC(O)CC1

TRY-UNI-9f475305-2
0.189

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

MED-UNK-e6e8ef8a-4
0.189

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Cc1nc2cc(N(C(=O)c3cnc[nH]3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)ccc2s1

ALP-POS-e980f4ea-65
0.189

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O=C(Cc1ccccc1)Nc1c[nH]c2nccc(NC(=O)NC3CCCCC3)c12

DAR-DIA-03336633-13
0.189

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O=C(Nc1cccnc1)Nc1cccc(Cl)c1

DAR-DIA-23aa0b97-14
0.189

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O=C(Nc1cccnc1)Nc1cccc(Cl)c1

JOR-UNI-2fc98d0b-7
0.189

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O=C(Nc1cccnc1)Nc1cccc(Cl)c1

JAN-GHE-83b26c96-19
0.189

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O=C(Nc1cccnc1)Nc1cccc(Cl)c1

WAR-XCH-eb7b662f-7
0.189

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O=C(NC1=CC=CC[C@H]1C(=O)NC1=CC=CC1)Nc1cccnc1

CAS-DEP-e179b1f5-1
0.189

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O=C(NCc1ccccc1S(=O)(=O)N1CCCC1)Nc1cccnc1

SAD-SAT-135344c3-3
0.189

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O=C(Nc1cccnc1)Nc1cccc(-c2nnc(CN3CCC=C(F)C3)s2)c1

MAK-UNK-ae34c249-2
0.188

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)C1CCC2OCCC2C1

ALP-POS-e980f4ea-60
0.188

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Cc1ccncc1NC(=O)CC1(CN2CCC(O)CC2)CSCC1C

DOU-UNK-b5326f8f-18
0.188

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O=C(Nc1cccnc1)N[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1

MAK-UNK-009ebe36-9
0.188

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O=C(NCCN1CCCCC1)[C@H]1CC(Cc2cccnc2)=C[C@H]1c1cccc(Cl)c1

DAR-DIA-43a5904b-15
0.187

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CN1CCN(CCNC(=O)[C@H]2CC(Cc3cccnc3)=C[C@H]2c2cccc(Cl)c2)CC1

DAR-DIA-43a5904b-17
0.187

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Cc1ccncc1NC(=O)[C@@H](c1ccsc1)N1CCC(O)CC1

MIH-UNI-6b9ca91a-2
0.187

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NC1([C@H](O)CCc2cccc(NC(=O)Nc3cccnc3)c2)CC1

BAR-COM-21d20d65-1
0.187

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O=C(Nc1cccnc1)NC1CCN(Cc2ccsc2)CC1

MAK-UNK-009ebe36-10
0.187

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CC1CC=C(Cc2cccc(NC(=O)Nc3cccnc3)c2)CC1

WIL-UNI-5578df48-25
0.187

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O=C(Nc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1)NC1CC1

WIL-UNI-354943b6-6
0.187

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CN1CCCC(N(C(=O)c2cnc[nH]2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)C1

ALP-POS-e980f4ea-45
0.186

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2ncc[nH]2)c1

RAL-THA-6b94ceba-1
0.186

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NCCNC(=O)[C@H]1CC(Cc2cccnc2)=C[C@H]1c1cccc(Cl)c1

DAR-DIA-43a5904b-13
0.186

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O=C(Nc1cccc(O)c1)Nc1cnccc1CC1CCNC(=O)N1

HAR-NEW-ca1d46ce-2
0.186

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O=C(O)CCCc1cncc(NC(=O)Nc2cc(O)ccc2C2CN(C(=O)CCl)CCN2)c1

JAN-LUN-04aedcc0-1
0.186

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O=C(CN1CCCC[C@@H]1CN1CCC(O)CC1)Nc1cccnc1

BEN-DND-362d364a-11
0.185

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

MAR-TRE-3e4e6814-54
0.185

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O=C(Nc1cccnc1)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1

MAR-TRE-04c86cea-49
0.185

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C[C@@H](CC(=O)NCC(=O)Nc1cccnc1)[C@H]1CCCNC1

MAR-TRE-b77b7921-77
0.185

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O=C(CC1CCCCC1)Nc1cccnc1

AAR-POS-d2a4d1df-13
0.185

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O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9
0.185

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O=C(CC1CCCCC1)Nc1cccnc1

FRA-FAC-9ed5a63a-1
0.185

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O=C(Cc1cc(Cl)cc(OCc2ncc[nH]2)c1)Nc1cncc2ccccc12

RAL-THA-1d44ff04-1
0.185

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O=C(CC[C@H]1CCNC1)NCCC(=O)Nc1cccnc1

MAR-TRE-3e4e6814-59
0.185

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Cc1cscc1C(NC(=O)Nc1cccnc1)N1CCC(O)CC1

DOU-UNK-b5326f8f-19
0.184

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Cc1nn(-c2nc(CC(=O)Nc3cccnc3)cs2)c(C)c1Cl

MAR-TRE-67513f76-69
0.184

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Discussion:

Contributor: Sally McGrath, Institute of Cancer Research (formerly) - Fri, 20 Mar 2020 08:10:25 +0000