Molecule Details

MED-UNK-28939ac5-2 View Submission
NC(=O)[C@H]1C[C@H](O)C[C@H]1c1csc(-c2cnccn2)c1
Molecular Properties
SMILES:
NC(=O)[C@H]1C[C@H](O)C[C@H]1c1csc(-c2cnccn2)c1
MW: 289.36
Fraction sp3: 0.36
HBA: 5
HBD: 2
Rotatable Bonds: 3
TPSA: 89.1
cLogP: 1.5449
Covalent Warhead: ✗
Covalent Fragment: ✗

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

AAR-POS-d2a4d1df-14

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NC(=O)[C@H]1C[C@H](O)C[C@H]1c1csc(-c2ccncn2)c1

MED-UNK-28939ac5-5
0.657

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NC(=O)[C@H]1C[C@H](O)C[C@H]1c1csc(-c2cccnn2)c1

MED-UNK-28939ac5-3
0.611

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NC(=O)[C@H]1C[C@H](O)C[C@H]1c1csc(-c2ccncc2)c1

MED-UNK-28939ac5-4
0.577

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NC(=O)[C@H]1C[C@H](O)C[C@H]1c1csc(-c2cc3cc[nH]c3cn2)c1

MED-UNK-28939ac5-11
0.549

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NC(=O)[C@H]1C[C@H](O)C[C@H]1c1csc(-c2cncc3cc[nH]c23)c1

MED-UNK-28939ac5-13
0.471

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NC(=O)[C@H]1C[C@H](O)C[C@H]1c1csc(-c2csc3ccccc23)c1

MED-UNK-28939ac5-9
0.458

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NC(=O)[C@H]1C[C@H](O)C[C@H]1c1csc(-c2cccc3cc[nH]c23)c1

MED-UNK-28939ac5-10
0.432

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NC(=O)[C@H]1C[C@H](O)C[C@H]1c1csc(-c2cccc3[nH]ccc23)c1

MED-UNK-28939ac5-12
0.432

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

MED-UNK-28939ac5-1
0.400

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

MED-UNK-28939ac5-8
0.345

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

MED-UNK-28939ac5-6
0.287

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Cc1ccncc1NC(=O)C[C@@H]1CC[C@H](C(N)=O)[C@@H]1c1ccsc1

PET-SGC-a3e47117-1
0.268

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NC(=O)C1CCC(c2nncs2)C1c1ccsc1

SCO-VAN-260d9628-3
0.244

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Cc1ccncc1NC1CC[C@H](C(N)=O)[C@@H]1c1ccsc1

ASH-UNK-40b46b30-16
0.240

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O=C(CCl)N1CCN(c2cnccn2)CC1

SAD-SAT-5b1897b2-1
0.235

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

AAR-POS-d2a4d1df-14
0.231

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C=CC(=O)NC1CC[C@H](C(N)=O)[C@@H]1c1ccsc1

LON-WEI-af038623-4
0.227

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COCCCO[C@H]1C[C@H](C(N)=O)[C@H](c2ccsc2)C1

MED-UNK-28939ac5-7
0.226

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

DAR-DIA-43a5904b-2
0.222

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

DAR-DIA-43a5904b-1
0.222

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NC(=O)C1CC(c2ccnc(Cl)c2NC(=O)CCl)CC1c1ccsc1

NIR-THE-99f25457-4
0.221

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N=C(N)CC[C@H]1CC[C@H](C(N)=O)[C@@H]1c1ccsc1

LIZ-THE-60ec5b32-1
0.221

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

DAR-DIA-43a5904b-4
0.216

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CS(=O)(=O)NCC1CC[C@H](C(N)=O)[C@@H]1c1ccsc1

ASH-UNK-40b46b30-2
0.213

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

PET-SGC-481b48b7-2
0.213

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

DAR-DIA-43a5904b-3
0.212

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NC(=O)[C@H]1CC(Cc2cncs2)=C[C@H]1c1cccc(Cl)c1

DAR-DIA-43a5904b-8
0.212

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O=C(NC1CCCCC1)N1CCCCC1c1nnc(-c2cnccn2)[nH]1

MAT-POS-ea426761-47
0.212

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

TRY-UNI-9f475305-2
0.209

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O=C(c1cnccn1)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-11
0.207

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CC1CC(O)CC(NC(=O)Nc2cncc(CCCC(N)=O)c2)C1

JAN-LUN-3e0f9c09-3
0.206

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NC(=O)C1CC(c2ccnc(Cl)c2NC(=O)CCl)CC1c1ccccc1

MED-COV-4280ac29-20
0.204

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NC(=O)CN(C(=O)Nc1cnccn1)c1ccccc1

WJF-WAB-092bbb97-1
0.202

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NC(=O)[C@H]1CC(Cc2cnco2)=C[C@H]1c1cccc(Cl)c1

DAR-DIA-43a5904b-9
0.202

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NC(=O)[C@H]1CN(Cc2ccncc2)C[C@H]1c1ccsc1

ANN-UNI-26382800-7
0.200

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NC(=O)[C@@H]1CN(Cc2cccnc2)C[C@H]1c1ccccc1

DUN-NEW-d8381160-1
0.200

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NS(=O)(=O)c1cc(C2NC(=O)c3ccccc32)ccc1N1CCN(C(=O)c2cnccn2)CC1

DRV-UNK-64047f27-6
0.198

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NS(=O)(=O)c1cc(C2NC(=O)c3ccccc32)ccc1N1CCN(C(=O)c2cnccn2)CC1

DRV-UNK-dd7f8c68-9
0.198

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

PET-SGC-34dcf0dc-1
0.198

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O=C(c1cnccn1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-93
0.198

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NC(=O)c1cc(S(=O)(=O)N2CCC(C(N)=O)CC2)cs1

MAR-TRE-fd17a9b8-16
0.198

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CC(=O)NCc1cscc1C1CCCC1C(N)=O

WIL-LEE-1f71e281-2
0.196

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Cc1ccncc1NC(=O)C1(CN2CCC(O)CC2)CCSC1

ASH-UNK-40b46b30-8
0.190

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

ANT-DIA-045cfdc4-5
0.190

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O=C(NCCC(c1ccccc1)c1ccccc1)c1cnccn1

AUS-ARG-7cfdce8f-13
0.189

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CCn1cncc1NC(=O)C1c2cc(Cl)cc(Cl)c2OCC1C

JUL-TUD-06b2044f-55
0.189

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

DAR-DIA-43a5904b-6
0.188

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

DAR-DIA-43a5904b-5
0.188

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Cc1ccncc1NC(=O)CC(c1ccsc1)N1CCC(O)CC1

PET-SGC-a8a902d9-1
0.187

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C=CC(=O)NC1CC[C@@H](c2ccsc2)[C@H]1C(N)=O

LON-WEI-af038623-5
0.185

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NC(=O)C1CNCC1C(=O)NC(=O)c1cncnc1

MAR-TRE-e82e6c98-94
0.184

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NC(=O)C1Cc2ccccc2N(CC(=O)Nc2cnccn2)C1

BAR-COM-4e090d3a-21
0.183

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CC(=O)Nc1cnccc1Cc1cccc(CN2CCOCC2)c1

SAD-SAT-7d5528d9-2
0.183

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

MAR-TRE-fd17a9b8-15
0.182

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O=C(O)C1CC(O)CN1c1cncnc1

MAR-TRE-85681e92-86
0.181

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Cc1ccncc1NC(=O)CC(O)C1CC1

MAT-POS-590ac91e-7
0.180

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O=C(Nc1ccc2nccnc2c1)c1csc2cncn12

WIL-UNI-2a57d06c-31
0.178

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CS(=O)(=O)NCC1CCC(C(N)=O)C1c1ccccc1

SCO-VAN-260d9628-2
0.178

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

ANT-DIA-045cfdc4-3
0.177

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COc1ncc(NC(=O)[C@H]2CSCN2)cc1C(N)=O

MAR-TRE-67513f76-36
0.177

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O[C@@H]1C[C@H](c2ccsc2)C[C@@H](Nc2cccnc2)O1

MIH-UNI-6b9ca91a-8
0.177

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O=C(Nc1cncc2c1OCC2)C1Cc2cc(Cl)c(Cl)cc21

JUL-TUD-06b2044f-50
0.176

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Cc1ccncc1NC(=O)[C@@H]1CC(=O)N(C)[C@@H]1c1cccc(Cl)c1

MAR-TRE-4b834d9a-26
0.176

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O=C(Nc1cnccc1C(F)(F)F)N1CC(O)CC1c1ccc(F)c(F)c1

BAR-COM-0f94fc3d-9
0.176

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Cc1ccncc1NC(=O)C12CC(CO1)C2

MAT-POS-590ac91e-4
0.176

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NC(=O)[C@@H]1CN(C2CCOCC2)C[C@H]1c1ccccc1

DUN-NEW-f8ce3686-1
0.176

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NC(=O)c1cc2c(s1)C1NC=C(C3CC3)C1CC2Cl

DOU-UNK-b5326f8f-10
0.175

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O=C(CC1CCCCC1)Nc1cncc2nccnc12

SID-ELM-2583a2cd-3
0.175

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Cc1ccncc1NC(=O)Nc1ccccc1CN1CCC(O)CC1

SAM-UNK-2684b532-8
0.175

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O=C(Nc1cccnc1)c1cc(S(=O)(=O)N2CCOCC2)cs1

KEI-TRE-d5e2018a-52
0.175

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C[C@@H](NC(=O)C[C@H]1Sc2ncccc2N(C)C1=O)c1cccnc1

MAR-TRE-d0525fbf-74
0.174

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

DOU-UNK-b5326f8f-18
0.174

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NC(=O)C1CCC(CC(NC(=O)CCl)c2cccc3ccccc23)C1c1ccsc1

NIR-THE-99f25457-1
0.174

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Cn1cc(CC2=C[C@@H](c3cccc(Cl)c3)[C@@H](C(N)=O)C2)cn1

DAR-DIA-43a5904b-11
0.173

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

MIH-UNI-6b9ca91a-2
0.173

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

DAR-DIA-43a5904b-13
0.173

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CC(=O)Nc1cnccc1COCC(NC(=O)CN)C(=O)C(=O)NC1CCCCC1

MAK-UNK-f2409524-30
0.172

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Cc1ccncc1N1C(=O)CCN(CC(=N)N)C1=O

KIM-UNI-60f168f5-3
0.172

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Cc1ccncc1N1C(=O)CCN(CC(N)=O)C1=O

KIM-UNI-60f168f5-4
0.172

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O=C(Nc1cccc2cnccc12)C1CC1c1ccccc1

UNK-UNK-2ede4078-32
0.172

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CCn1c(=O)n(CC(=O)NCc2cnccn2)c2ccccc21

BAR-COM-4e090d3a-51
0.172

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Cc1ccncc1NC(=O)C[C@H](c1ccccc1)N1CCC(O)CC1

ALP-POS-90c18d1d-1
0.171

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O=C(Nc1cccnc1)Nc1csc(Cl)c1

MAK-UNK-d1e89583-7
0.170

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Nc1ccc(NC(=O)C2CCOCC2)cn1

MAR-TRE-67513f76-75
0.170

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O=C(Nc1cccnc1)NC1CCCCC1

ALE-HEI-f28a35b5-8
0.170

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O=C(NCc1cc(Cl)cs1)Nc1cccnc1

MAK-UNK-d1e89583-9
0.170

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Cc1ccncc1N1C(=O)CCN(CCC(N)=O)C1=O

KIM-UNI-60f168f5-6
0.170

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Cc1ccncc1NC(=O)C1(CCNS(C)(=O)=O)CCCCC1

ASH-UNK-40b46b30-11
0.170

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

ANT-DIA-045cfdc4-4
0.170

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O=C(NCC(c1ccccc1)c1c[nH]c2ccccc12)c1cnccn1

RED-RED-10c9212c-54
0.170

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O=C(CSc1ccccn1)N(c1cnccn1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-69
0.170

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COC(=O)COc1ccc2c(=O)c(-c3csc(C)n3)coc2c1

MAT-POS-ea426761-23
0.170

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

DOU-UNK-b5326f8f-19
0.170

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Cc1ccncc1NC(=O)Cc1cc(C#N)ccc1CN1CCC(O)CC1

TRY-UNI-9f475305-1
0.170

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Cc1ccncc1C(=O)NCc1ccc2c(c1)CN(C(C)C(=O)NC(C)(C)C)C2

BAR-COM-0f94fc3d-21
0.170

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Cc1ccncc1C(NC(=O)CCCCC(=N)N)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-11
0.170

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CC(C)(C)OC(=O)N(C(=O)Nc1ccc(CC(=O)NC(N)=O)c(C(C)(C)C#N)c1)c1cccnc1

WIL-UNI-5578df48-35
0.169

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CCOc1cnc(-c2cnccc2C)cc1-c1cc(Cl)cc(C(=O)Nc2ccco2)c1

BEN-VAN-5787f7d3-14
0.169

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Cc1ccncc1N(C)C(=O)[C@@H]1C[C@H]1CF

ERI-UCB-5b47150d-5
0.169

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Cc1ccncc1NC(=O)CCCCC(=N)N

PET-SGC-6e7c5dc0-1
0.169

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Discussion:

Contributor: medchemist888 - Tue, 21 Apr 2020 12:22:14 +0000