Molecule Details

JOH-IMS-0780e8d1-3 View Submission
CNCCO[C@H](C(=O)N[C@@H]1CCCNC1)c1cc(F)ccc1NC
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
CNCCO[C@H](C(=O)N[C@@H]1CCCNC1)c1cc(F)ccc1NC
MW: 338.21
Fraction sp3: 0.59
HBA: 5
HBD: 4
Rotatable Bonds: 8
TPSA: 74.42
cLogP: 1.01
Covalent Warhead: ✗
Covalent Fragment: ✗

Aliphatic long chain

Long aliphatic chain

N#Cc1cccc(CC(=O)Nc2cccnc2)c1

ANN-UNI-26382800-5

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CNc1ccc(F)cc1[C@H](OC)C(=O)N[C@@H]1CCCNC1

JOH-IMS-0780e8d1-2
0.697

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CNc1ccc(F)cc1[C@H](O)C(=O)N[C@@H]1CCCNC1

JOH-IMS-0780e8d1-5
0.575

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CNc1ccc(F)cc1CC(=O)N[C@@H]1CCCNC1

JOH-IMS-0780e8d1-1
0.512

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CNc1ccc(N)cc1CC(=O)N[C@@H]1CCCNC1

JOH-IMS-0780e8d1-6
0.425

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Nc1ccc(F)cc1CC(=O)N[C@@H]1CCCNC1

JOH-IMS-0780e8d1-4
0.382

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O=C(Cc1cncnc1)NC1CCCNC1

MAK-UNK-748f8b7a-7
0.326

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CNCCOC(C(=O)Nc1cccnc1)c1ccccc1

ADA-UNI-f8e79267-4
0.253

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

MAR-TRE-b77b7921-77
0.252

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

JAN-GHE-fd8d85a5-10
0.250

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O=C1CCN(Cc2ccc3c(c2)C(CC(=O)NC2CCCNC2)CCC3)CC1

CON-WAB-e9a28e0b-2
0.248

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CNCCOC(C(=O)Nc1cccnc1)c1cccc(Cl)c1

ADA-UNI-f8e79267-10
0.248

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Cc1ccncc1NC(=O)CC1CCCNC1

EDG-MED-0da5ad92-9
0.245

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CS(=O)(=O)c1ccc(NC(=O)CC[C@H]2CCNC2)cn1

MAR-TRE-74c6519b-69
0.242

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O=C1CCN(CC2C=C3CCCC(CC(=O)NC4CCCNC4)C3C2)CC1

CON-WAB-e9a28e0b-1
0.241

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O=C(Cn1c(=O)n(-c2ccc(F)cc2)c2ncccc21)NC1CCCC1

MAR-TRE-3e4e6814-75
0.241

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CNC(=O)C(CNC(=O)c1cncnc1)Cc1ccc(F)cc1C

MAR-TRE-92684b97-46
0.240

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O=C(CCl)N1CCN(S(=O)(=O)c2cccc(F)c2)c2cnc(NCN(c3ccccc3)C(O)NC3CCCNC3)cc21

MAK-MCD-2210d2de-1
0.239

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OC(NC1CCOCC1)NC1CCCNC1

TJS-FNM-7071dcd1-1
0.239

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O=C(Nc1ccc(NC(=O)[C@H]2CCCNC2)cn1)C1CC1

MAR-TRE-04c86cea-48
0.237

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O=C(CNC(=O)c1ccn([C@H]2CCCNC2)n1)Nc1cccnc1

MAR-TRE-9c797165-47
0.235

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Cc1cn2cc(NC(=O)CC[C@H]3CCNC3)ccc2n1

MAR-TRE-3e4e6814-88
0.233

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COc1ccc(F)cc1NC(=O)NC(C(N)=O)c1ccc(F)cc1

WIL-UNI-1faa9b10-34
0.230

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CC(C)OCc1cc(C(=O)N2CCC(C3CCNC3)CC2)ccc1F

LON-WEI-b2874fec-8
0.229

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

AHN-SAT-02ef6d10-2
0.229

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CN1C(=O)CC(CNC(=O)NC(=O)c2cncnc2)C1C1CCCNC1

MAR-TRE-a9136c7b-72
0.228

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CC(=O)NCCc1cn(C)c2ccc(F)cc12

SAN-PRS-3c4a6997-3
0.227

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O=C(CC[C@H]1CCNC1)Nc1cccnc1-n1cccn1

MAR-TRE-3e4e6814-81
0.226

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COCCNC(=O)Cn1c(=O)n(-c2ccc(F)cc2)c2ncccc21

MAR-TRE-9c797165-78
0.225

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Cc1noc2ncc(NC(=O)CC[C@H]3CCNC3)cc12

MAR-TRE-74c6519b-49
0.224

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CSCC(=O)N1CC[C@H](NC(=O)Nc2ccc(F)cc2F)[C@H]1C(=O)N(C)CC(N)=O

FAR-UNI-9a76d7b5-2
0.220

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CSCC(=O)N1CC[C@H](NC(=O)Nc2ccc(F)cc2F)[C@H]1C(=O)N(C)CC(N)=O

FAR-UNI-736b943a-11
0.220

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CNc1cnc(F)c(NC(=O)CC2CCCCC2)c1

SID-ELM-b654bfa2-8
0.220

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COc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3F)c2=O)cc1

MAR-TRE-d0525fbf-15
0.220

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O=C(Cn1c(=O)n(-c2ccc(F)cc2)c2ncccc21)NCC1CCCCC1

MAR-TRE-b77b7921-59
0.219

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O=C(Nc1cccnc1-n1cccn1)c1ccn([C@H]2CCCNC2)n1

MAR-TRE-7f7bb9f0-59
0.219

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

MAR-TRE-3e4e6814-59
0.219

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O=C(CC[C@H]1CCNC1)Nc1cccnc1-n1cncn1

MAR-TRE-74c6519b-95
0.218

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CC(=O)NCCc1c[nH]c2c(C3(C#CC4CCCNC4)CCCCC3)cc(F)cc12

WAR-XCH-e55cba98-5
0.218

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O=C(COc1ccc(F)cc1)Nc1ccc2c(c1)C(=O)NC2=O

MAR-LAB-ff9967db-8
0.216

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COc1ncc(NC(=O)[C@H]2CCNC2)cc1C(N)=O

MAR-TRE-9c797165-75
0.216

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COc1ccc(F)cc1C(NC(=O)c1cncnc1)C(=O)O

MAR-TRE-be9ff7d2-86
0.216

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N#Cc1cccc(CC(=O)Nc2cnccc2C2CCCNC2)c1

SAD-SAT-24589cd1-10
0.216

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1cnc(C2CCC2)nc1

BRU-THA-92256091-75
0.215

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COCCn1cc(CCNC(=O)Nc2ccc(F)cc2F)c2cccnc21

MAR-TRE-3159af1a-15
0.215

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O=C(/C=C/c1ccc(F)cc1)N[C@H](COC(=O)c1ccccc1)C(=O)NC1CCCCC1

MAD-UNK-1cc096ab-1
0.214

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O=C(/C=C/c1ccc(F)cc1)N[C@H](COC(=O)c1ccccc1)C(=O)NC1CCCCC1

MAD-UNK-d7ec037c-1
0.214

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O=C(/C=C/c1ccc(F)cc1)N[C@H](COC(=O)c1ccccc1)C(=O)NC1CCCCC1

MAD-UNK-4169353f-1
0.214

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O=C(/C=C/c1ccc(F)cc1)N[C@@H](COC(=O)c1ccccc1)C(=O)NC1CCCCC1

MAD-UNK-3bd48932-1
0.214

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O=C(/C=C/c1ccc(F)cc1)N[C@@H](COC(=O)c1ccccc1)C(=O)NC1CCCCC1

MAD-UNK-d7ec037c-3
0.214

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

NAU-LAT-81109c57-1
0.214

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CN(C)CC(=O)Nc1ccc(OC2CCNCC2)nc1

MAR-TRE-67513f76-85
0.214

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COc1cc2c(cc1OC)CN(CC(=O)Nc1ccc(F)cc1)[C@H](C(=O)O)C2

MAR-TRE-e86a56b5-38
0.213

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O=C(CN1CCNCC1)NCCc1c[nH]c2ccc(F)cc12

MAK-UNK-be5ffcbc-1
0.213

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CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCC(C2CCNC2)CC1

LON-WEI-b2874fec-3
0.213

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Cn1c(NC(=O)Cc2csc3nccn23)nc2ccc(F)cc21

WIL-UNI-d4749f31-17
0.212

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O=C(c1ccc2c(c1)OCO2)[C@@H]1CCCNC1

JOH-IMS-0f19a540-13
0.212

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O=C(CCl)c1c(O)c(C(=O)C2CNc3ccc(F)cc3C2)n2ccccc12

AMY-UNI-92ad344a-1
0.212

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O=C(Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2ncccc21)Nc1ccc(F)cc1F

MAR-TRE-d0525fbf-17
0.212

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CNc1cnc(-c2sc(F)cc2[C@@H]2CCC[C@H]2C(=O)NC(=O)OC)nc1F

BEN-VAN-d2b455e2-22
0.212

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CC(NCc1c[nH]c2nccnc12)c1cc(F)ccc1N1CCC(O)CC1

RED-RED-10c9212c-52
0.212

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CCCSCC(=O)C(C#N)C(=O)Nc1ccc(F)cc1F

JOH-UNI-c7afdb96-10
0.212

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CN1CCN(c2ccc(F)cc2C(=O)N2CCC(C3CCNC3)CC2)CC1

LON-WEI-b2874fec-10
0.211

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O=C(NCCc1c[nH]c2ccc(F)cc12)[C@@H]1CCCN1

NAU-LAT-81109c57-2
0.211

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O=C(CC1(C#CC2CCCNC2)CCCCC1)Nc1cccnc1

CHR-SOS-54d5cf3e-3
0.211

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O=C(CC1(C#CC2CCCNC2)CCCCC1)Nc1cccnc1

WAR-XCH-e55cba98-10
0.211

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C=CC(=O)NC(=O)[C@@H]1CCC[C@H]1c1cc(F)sc1-c1ncc(NC)c(F)n1

BEN-VAN-d2b455e2-19
0.210

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O=C(CCl)c1cc(C(=O)C2CNc3ccc(F)cc3C2)n2ccccc12

AMY-UNI-4c947c91-1
0.210

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COc1ccc(CNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)c(OC)c1

MAR-TRE-d0525fbf-71
0.210

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C[C@@H](CC(=O)Nc1ccc(NC(=O)C2CC2)nc1)C1CCNCC1

MAR-TRE-f6f5f473-37
0.210

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CN(CCCNC(=O)NC1CCCCC1)Cc1cncnc1

MAK-UNK-f2409524-3
0.210

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COc1ccc(F)cc1NC(=O)NC(CO)c1cccc(F)c1

WIL-UNI-1faa9b10-9
0.210

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CC[C@H](C(=O)NC1CCCCC1)N(c1ccc(C)cc1)[C@]1(O)CCCNC1

CLI-TLC-6e8ddb09-1
0.209

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Cn1ccnc1[C@H]1CNCCN1CCC(=O)Nc1cccnc1

MAR-TRE-7f7bb9f0-30
0.209

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O=C(COC(C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1)NC1CC1

MAT-POS-de59a476-6
0.208

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

IFT-SAT-023cfffe-2
0.208

View
COc1ccc(OC)c(CNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)c1

MAR-TRE-7f7bb9f0-73
0.208

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CS(=O)(=O)c1ccc(NC(=O)C[C@@H]2CCCN2)cn1

MAR-TRE-67513f76-90
0.208

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CC(C)(C)c1ccc(N(C(=O)C2CCCN2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-02c6a514-51
0.208

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

ALP-POS-e980f4ea-63
0.208

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O=C(CC1CCCCC1)Nc1c(F)ncc2[nH]ncc12

SID-ELM-b654bfa2-14
0.208

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CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cnccc2C2CCC2)cc1

MIC-UNK-9ffaa625-2
0.207

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Cc1nc(NCCNC(=O)Nc2ccc(F)cc2F)cc(N2CCOCC2)n1

MAR-TRE-f5c2d31c-27
0.207

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CC(C)(CNC(=O)NCc1ccccc1-n1cccn1)c1cccc(F)c1

AAR-UNI-c25c2f1e-19
0.207

View
CC[C@@H](NC(=O)Cn1c(=O)n(-c2ccc(F)cc2)c2ncccc21)c1ccc(OC)cc1

MAR-TRE-d0525fbf-89
0.207

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1cnc(C2CCC2)nc1

ALP-POS-ced8ea4d-63
0.206

View
Cc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)/C=C/CN1CCCC1)c1ccc(C(C)(C)C)cc1

DAR-DIA-48c639f7-14
0.206

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COc1nscc1NC(=O)NC(CO)c1ccc(F)cc1F

WIL-UNI-1faa9b10-26
0.206

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CN1CCC[C@H]1C(=O)NCCc1c[nH]c2ccc(F)cc12

NAU-LAT-81109c57-4
0.205

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CC(CNC(=O)NC1CCCCC1)NC(=O)CCNc1cncnc1

MAK-UNK-f2409524-14
0.205

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COCCOc1ncccc1NC(=O)Cc1c[nH]c2ccc(F)cc12

MAR-TRE-7f7bb9f0-83
0.205

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C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NC1CCC1)c1cccnc1

ERI-UCB-fbdd3ea1-7
0.205

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CN1CCC2(CC1)N=C(SCC(=O)Nc1cc(F)ccc1F)C(c1ccc(F)cc1)=N2

DAV-UNK-d94803a2-2
0.205

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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
0.205

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Cc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3F)c2=O)cc1

MAR-TRE-74c6519b-21
0.205

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NC(=O)c1ccc(NCCOC2CNC2)cc1

KEN-ILL-f8fa3277-3
0.204

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COc1ncc(NC(=O)CCC2CCNCC2)cc1C(N)=O

MAR-TRE-74c6519b-85
0.204

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CC(NC1COCC1O)C(=O)NCCc1c[nH]c2ccc(F)cc12

MAK-UNK-be5ffcbc-3
0.204

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Oc1cc(O)cc(NC2OC(CC3CCNC3)C(C(O)CCl)CC2F)c1

VIT-UNK-525497ca-2
0.204

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CC(C)CC(=O)Nc1ccc(N2CCC(C(=O)NC3CCCCC3)CC2)nc1

MAR-TRE-f6f5f473-76
0.204

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C=CC(=O)NC1CN(S(=O)(=O)c2c(F)cccc2OCCCNc2ccc(C#N)cn2)C1

JAN-GHE-bf40f168-7
0.203

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Discussion:

Contributor: John Thurmond, IMSA - Wed, 09 Dec 2020 02:02:24 +0000