Molecule Details

BEN-VAN-d2b455e2-7 View Submission
CNC(=O)[C@@H]1CCC[C@H]1c1ccsc1-c1ncc(NC)cn1
Molecular Properties
SMILES:
CNC(=O)[C@@H]1CCC[C@H]1c1ccsc1-c1ncc(NC)cn1
MW: 316.43
Fraction sp3: 0.44
HBA: 5
HBD: 2
Rotatable Bonds: 4
TPSA: 66.91
cLogP: 2.8765
Covalent Warhead: ✗
Covalent Fragment: ✗

Nc1cncnc1

AAR-POS-d2a4d1df-18

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CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5

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

AAR-POS-d2a4d1df-14

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CNc1cnc(-c2sccc2[C@@H]2CCC[C@H]2C(=O)NC(=O)OC)nc1

BEN-VAN-d2b455e2-5
0.757

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C=CC(=O)NC(=O)[C@@H]1CCC[C@H]1c1ccsc1-c1ncc(NC)cn1

BEN-VAN-d2b455e2-6
0.746

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CNc1cnc(-c2sccc2[C@@H]2CCC[C@H]2C(=O)NC(=O)OC(F)(F)F)nc1

BEN-VAN-d2b455e2-20
0.697

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CNC(=O)[C@@H]1CCC[C@H]1c1ccsc1-c1ncc(NC)c(F)n1

BEN-VAN-d2b455e2-15
0.676

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CNC(=O)[C@@H]1CCC[C@H]1c1ccsc1-c1ncc(NC)c(Cl)n1

BEN-VAN-d2b455e2-16
0.653

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CNC(=O)[C@@H]1CCC[C@H]1c1cc(F)sc1-c1ncc(NC)cn1

BEN-VAN-d2b455e2-8
0.587

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C=CC(=O)NC(=O)[C@@H]1CCC[C@H]1c1ccsc1-c1ncc(NC)c(F)n1

BEN-VAN-d2b455e2-18
0.523

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CNc1cnc(-c2sccc2[C@@H]2CCC[C@H]2C(=O)NC(=O)OC)nc1F

BEN-VAN-d2b455e2-21
0.523

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C=CC(=O)NC(=O)[C@@H]1CCC[C@H]1c1c(Cl)csc1-c1ncc(NC)cn1

BEN-VAN-d2b455e2-4
0.422

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CNc1cnc(-c2scc(Cl)c2[C@@H]2CCC[C@H]2C(=O)NC(=O)OC)nc1

BEN-VAN-d2b455e2-3
0.420

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

ANT-DIA-045cfdc4-1
0.403

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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
0.343

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

BEN-VAN-d2b455e2-22
0.333

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O=C(Nc1cncnc1)[C@H]1CCC[C@H]1c1ccsc1

ANT-DIA-045cfdc4-3
0.329

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C=CC(=O)NC(=O)[C@H]1CCC[C@H]1c1cscc1Nc1c(C#N)cnc(NCC)c1F

BEN-VAN-d2b455e2-2
0.312

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C=CC(=O)NC(=O)[C@H]1CCC[C@H]1c1csc(Cl)c1Nc1cc(NCC)ncc1C#N

BEN-VAN-d2b455e2-14
0.292

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C=CC(=O)NC(=O)[C@H]1CCC[C@H]1c1csc(F)c1Nc1cc(NCC)ncc1C#N

BEN-VAN-d2b455e2-13
0.281

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

ANT-DIA-045cfdc4-2
0.273

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O=C(NCc1ccccn1)[C@H]1CCC[C@H]1c1ccsc1

ANT-DIA-045cfdc4-4
0.272

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NC(=O)[C@H]1C[C@H](O)C[C@H]1c1ccsc1-c1ccnnc1

MED-UNK-28939ac5-8
0.270

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O=C(NCc1cccnc1)[C@H]1CCC[C@H]1c1ccsc1

ANT-DIA-045cfdc4-5
0.266

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CCNc1ncc(C#N)cc1[C@@H]1CCC[C@@H]1C(N)=O

PET-SGC-34dcf0dc-1
0.264

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C=CC(=O)NC(=O)[C@H]1CCC[C@H]1c1cscc1Nc1cc(NCC)ncc1C#N

BEN-VAN-d2b455e2-1
0.261

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C=CC(=O)NC(=O)[C@H]1CCC[C@H]1c1cscc1Nc1cc(OCC)ncc1C#N

BEN-VAN-d2b455e2-9
0.261

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CNc1ccc(NC(=O)[C@@H]2CCCO[C@@H]2c2ccccc2)cn1

MAR-TRE-04c86cea-79
0.250

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

SID-ELM-b654bfa2-8
0.247

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

AAR-POS-d2a4d1df-14
0.247

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

SID-ELM-8b394441-17
0.244

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NC(=O)[C@H]1C[C@H](O)C[C@H]1c1ccsc1-c1ccoc1

MED-UNK-28939ac5-6
0.244

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C=CC(=O)NC(=O)[C@H]1CCC[C@H]1c1cscc1Nc1cc(NCCOC)ncc1C#N

BEN-VAN-d2b455e2-10
0.244

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CC(=O)NCc1cscc1C1CCCC1C(N)=O

WIL-LEE-1f71e281-2
0.236

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Nc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccs2)cn1

MAR-TRE-4b834d9a-65
0.230

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C=CC(=O)NC(=O)[C@H]1CCC[C@H]1c1c(Nc2cc(NCC)ncc2C#N)csc1OC

BEN-VAN-d2b455e2-12
0.227

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NC(=O)[C@H]1CCC[C@H]1c1csc2cc(S(N)(=O)=O)ccc12

PET-SGC-481b48b7-2
0.226

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

MAR-TRE-67513f76-90
0.220

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C=CC(=O)NC(=O)[C@H]1CCC[C@H]1c1cscc1Nc1c(F)c(NCCOC)nc(F)c1C#N

BEN-VAN-d2b455e2-11
0.220

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O=C(CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)Nc1cnc2ccccc2c1

MAR-TRE-f6f5f473-67
0.218

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NC(=O)C1CCCC1c1ccccc1CNC(=O)CCl

NIR-THE-99f25457-3
0.217

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Nc1ccc(NC(=O)[C@@H]2CCCO[C@@H]2c2ccccc2)cn1

MAR-TRE-f6f5f473-74
0.216

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CNc1cncc(NC(=O)CC2CCCCC2)c1

SID-ELM-2583a2cd-19
0.216

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

MAR-TRE-67513f76-96
0.213

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O=C(CCNCNc1cncnc1)C1CCCCC1

MAK-UNK-f2409524-10
0.213

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Nc1ccc(NC(=O)C2CCOCC2)cn1

MAR-TRE-67513f76-75
0.212

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Cc1ccc([C@H]2OCCC[C@H]2C(=O)Nc2ccc(N)nc2)cc1

MAR-TRE-f6f5f473-9
0.210

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O=C(Nc1cccnc1)OC1CCCCCC1

JOH-IMS-62aeb97d-1
0.209

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CN(C)C(NC(=O)Cc1cncnc1)C1CCC1

MAK-UNK-748f8b7a-3
0.209

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

MAR-TRE-04c86cea-49
0.206

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CNC(=O)C1C=CC(/C(=C/N(C)C(=O)[C@@H]2CCCC[C@H]2CC(C)S(N)(=O)=O)SC)=N1

JON-UNI-4b544d07-7
0.205

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

MAR-TRE-74c6519b-69
0.204

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O=C(NC(c1ccccc1)C1CCOCC1)c1cncnc1

MAR-TRE-8190bb11-56
0.204

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CNc1cnc(C#N)nc1

MAK-UNK-ed378e62-10
0.203

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CNc1cnc(F)c(NC(=O)Nc2ccccc2)c1

SID-ELM-b654bfa2-2
0.202

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CNc1cnc(Cl)c(NC(=O)Nc2ccccc2)c1

SID-ELM-8b394441-6
0.202

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

SID-ELM-8b394441-18
0.202

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CNC(=O)Nc1cncc(N(CC2CC2)C(=O)c2ccncc2)c1

BEN-BAS-26f6b627-1
0.200

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CC1=C(C(=O)OC2CCCCC2)C(c2sccc2C)n2nnnc2N1

MAT-POS-b5746674-12
0.200

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O=C(CC1CCCCC1)Nc1ccc(S(=O)(=O)NCCc2ccccc2)nc1

MAK-UNK-b2c98f02-3
0.200

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

MED-UNK-e6e8ef8a-4
0.200

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COc1ccc(N(C)S(=O)(=O)c2csc(C(=O)Nc3cccnc3)c2)cc1

MAR-TRE-d0525fbf-55
0.198

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CC(=O)NC(C(=O)N1CCCC1C(=O)Nc1cccnc1)c1ccccc1

MAR-TRE-2fd8122f-16
0.198

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CN(Cc1ccccc1)C1CCCN(C(=O)Cn2nc3ccccc3n2)C1

MAT-POS-ea426761-98
0.198

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CN(C)S(=O)(=O)NC(CNC(=O)c1cncnc1)C1CCCC1

MAR-TRE-4f781e27-77
0.198

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CNC(=O)C1C=CC(NC[C@@H]2CCC[C@H]2N)=NC1

JON-UNI-2a110085-4
0.198

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O=C(Nc1ccccc1)C1CCc2sccc2C1

JAG-SYN-9c2cd0bd-5
0.198

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N#Cc1cnn(C(=O)c2cccs2)c1C1CC1

LON-WEI-5e7d1b3e-70
0.198

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N#Cc1cnn(C(=O)c2cccs2)c1C1CC1

LON-WEI-4d77710c-70
0.198

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N#CC(C(=O)Nc1ccccc1)C(=O)c1cccs1

JOH-UNI-c7afdb96-3
0.198

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O=C(N[C@@H]1CCCc2sccc21)c1ccc(=O)n(-c2ccccc2)n1

MEL-NAT-8c3652c8-8
0.196

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

MAK-UNK-009ebe36-9
0.196

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COc1ccc2c(c1)C(C(=O)Nc1cncnc1C)CCC2

BAR-COM-0f94fc3d-50
0.196

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CC(=O)Nc1cnccc1CCC/C=C/NC1CCCCC1

MAK-UNK-f2409524-26
0.196

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COc1ccc2c(c1)C(C(=O)Nc1c(F)ccnc1F)CCC2

BAR-COM-0f94fc3d-17
0.196

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O=C(CC1CCCCC1)Nc1c(F)ncc2[nH]ccc12

SID-ELM-b654bfa2-11
0.196

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CC(=O)N1CCC[C@H]1C(=O)Nc1ccc(N)nc1

MAR-TRE-9c797165-84
0.196

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N[C@H]1CCC[C@H](C(=O)Nc2ccc(NC(=O)C3CC3)nc2)C1

MAR-TRE-f6f5f473-81
0.196

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CNC(=O)OC1CCN(C(=O)c2ccccc2)CC1

GIA-UNK-595fac82-2
0.195

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O=C(CC1CCCCC1)Nc1cccnc1

AAR-POS-d2a4d1df-13
0.195

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O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9
0.195

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O=C(CC1CCCCC1)Nc1cccnc1

FRA-FAC-9ed5a63a-1
0.195

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Cc1ccncc1NC(=O)[C@@H]1[C@H]2CCCC[C@H]21

MAT-POS-590ac91e-19
0.195

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CC(NC(=O)c1ccccc1OC1CCCCC1)c1cnccn1

BAR-COM-4e090d3a-26
0.194

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Cn1cc(C2CNCCC2C(=O)NC(=O)c2cncnc2)cn1

MAR-TRE-e82e6c98-59
0.194

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CN(C)c1ccc(C2CC(c3cccs3)=NN2C(=O)CCl)cc1

MAR-LAB-efb042c5-4
0.194

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O=C(Nc1cnccc1O)[C@H]1SCCc2sccc21

MAR-TRE-f6f5f473-51
0.194

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O=C(Nc1cccnc1)[C@@H](O)C1CCCCC1

MED-UNK-e6e8ef8a-7
0.193

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CNC(=O)OC1CCN(C(=O)c2ccncc2)CC1

GIA-UNK-595fac82-3
0.193

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Cc1ccncc1NC(=O)CC(O)C1CC1

MAT-POS-590ac91e-7
0.193

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Nc1ccc(NC(=O)[C@@H]2CCCN2c2ncnc3sccc23)cn1

MAR-TRE-d0525fbf-50
0.193

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COc1ccc2c(c1)CC(C(=O)Nc1cnc3ccccc3c1)CO2

UNK-UNK-2ede4078-100
0.193

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CNS(=O)(=O)c1cncc(NC(=O)N(c2ccccc2)C2CCCCC2)c1

BEN-BAS-2a7c309d-1
0.192

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)C1CCc2cc(F)ccc21

ALP-POS-ced8ea4d-3
0.192

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CC(=O)Nc1ccc(-n2cnc(C(=O)NC3CCCCC3)c2)nc1

MAR-TRE-b77b7921-35
0.192

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O=C(Nc1cccnc1)C1CCCCC1C(=O)NC1CCS(=O)(=O)C1

MAR-TRE-2fd8122f-44
0.192

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CCC(=O)N1CSC[C@H]1C(=O)Nc1ccc(N)nc1

MAR-TRE-9c797165-4
0.191

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CS(=O)(=O)c1ccc(NC(=O)[C@@H]2CC[C@H](CN)O2)cn1

MAR-TRE-9c797165-86
0.191

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

SID-ELM-b654bfa2-9
0.191

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C=CC(=O)N(C1CCCc2cc(O)ccc21)C(C(=O)NC(C)(C)C)c1cccnc1

LON-WEI-adc59df6-90
0.191

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Cc1ccncc1NC(=O)CC1CCCCC1

TRY-UNI-714a760b-10
0.191

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Cc1ccncc1NC(=O)CC1CCCCC1

ALE-HEI-f28a35b5-6
0.191

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Cc1ccncc1NC(=O)CC1CCCCC1

EDG-MED-0da5ad92-4
0.191

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Discussion:

Contributor: Benjamin P. Brown, Vanderbilt University, Laboratory of Jens Meiler - Thu, 26 Mar 2020 23:41:18 +0000