Molecule Details

HAO-BIO-c9aafde3-5 View Submission
CN1c2c(oc(=O)n(-c3ccccn3)c2=O)-c2ccccc2S1(=O)=O
Molecular Properties
SMILES:
CN1c2c(oc(=O)n(-c3ccccn3)c2=O)-c2ccccc2S1(=O)=O
MW: 357.04
Fraction sp3: 0.06
HBA: 7
HBD: 0
Rotatable Bonds: 1
TPSA: 102.48
cLogP: 0.99
Covalent Warhead: ✗
Covalent Fragment: ✗

dyes5A(27)

O=C1c2ccccc2S(=O)(=O)N1c1cncnc1

MAR-TRE-85681e92-63
0.304

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O=C(NCCN1C(=O)c2ccccc2S1(=O)=O)c1cncnc1

MAR-TRE-8190bb11-30
0.269

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N#CCN1C(=O)c2ccccc2S1(=O)=O

MAR-TRE-1c920f6f-48
0.253

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O=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1cnc2ccccc2c1

MAR-TRE-f6f5f473-83
0.250

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O=C(CCl)N1CCN(c2ccccn2)CC1

SAD-SAT-5b1897b2-3
0.241

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O=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1cccnc1

MAR-TRE-74c6519b-58
0.240

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O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(O)cc1

HAO-BIO-c9aafde3-8
0.226

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O=c1c2cc(F)c(Cl)cc2n(-c2ccccn2)c(=O)n1-c1cccnc1

MAK-UNK-9e4a73aa-17
0.225

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c1ccc(N2CCC3(CCOC3)C2)nc1

SAN-PRI-c9355cc8-1
0.218

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O=C(Cn1c(=O)c(=O)n(Cc2ccccc2)c2ncccc21)N1CCN(c2ccccn2)CC1

MAR-TRE-74c6519b-36
0.216

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Cc1nc(C)c(CC(=O)NC(C)c2cnn(-c3ccccn3)c2C)c(=O)[nH]1

MAR-TRE-c8530538-96
0.216

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Cc1nc(CCNC(=O)C2CCCN(c3ccccn3)C2)cc(=O)[nH]1

MAR-TRE-c8530538-59
0.212

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O=C(CSc1ccccn1)N(c1cncc(=O)[nH]1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-63
0.211

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CC(C)Cn1cc(NC(=O)N2CCN(c3ccccn3)CC2)c2ccccc2c1=O

MAT-POS-b5746674-99
0.209

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N#Cc1ccccc1-c1cc(-c2ccccn2)cn(-c2ccccc2)c1=O

GER-UNI-cfb91824-1
0.206

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O=S1(=O)CC(Oc2ccccn2)C1

MAK-UNK-1bb0b7ee-6
0.203

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NC(=O)CN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-9
0.198

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O=C(CSc1ccccn1)N(c1cccc(=O)[nH]1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-47
0.194

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Cc1ccc(CNc2ncccc2NC(=O)CCN2C(=O)c3ccccc3C2=O)cc1

MAR-TRE-f6f5f473-27
0.191

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Cc1c(Cl)c(F)cc2c(=O)n(-c3cccnc3)c(=O)n(-c3ccccc3)c12

MAK-UNK-9e4a73aa-36
0.190

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C=CC(=O)Nc1cccc(CN2CCN(c3ccccn3)CC2)c1

SAD-SAT-f0a2747f-4
0.190

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O=C(CSc1ccccn1)N(C1CCCC1)C1CCS(=O)(=O)C1

NJA-MAN-b9fb953f-6
0.190

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Cc1ccc(SCC(=O)NCC(=O)NCc2ccccn2)cc1

AAR-UNI-c25c2f1e-54
0.190

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Cc1ccc(-c2ccccc2NC(=O)Cn2c(=O)n(Cc3cccs3)c3ncccc32)o1

MAR-TRE-b77b7921-44
0.187

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Cc1c(C)n(-c2ccccc2)c(=O)n(-c2cccnc2)c1=O

RAI-NOV-c18e0037-7
0.187

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Cn1cc(NC(=O)NCc2ccccn2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-49
0.186

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Cc1ccncc1NC(=O)Cc1ccccc1-c1ccccn1

THO-SYG-cc9e9a11-2
0.186

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O=c1c2cc(F)c(Cl)cc2n(-c2ccccc2)c(=O)n1-c1cnccn1

MAK-UNK-9e4a73aa-14
0.186

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Cn1cc(NC(=O)NCc2ccccn2)c2ccccc2c1=O

LON-WEI-4d77710c-49
0.186

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O=C1N=[S@@](=O)(C(=O)Oc2ccoc2)c2ccc(O)cc21

WIL-LEE-364b6ea8-10
0.186

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O=C(CSc1ccccn1)N(c1cnc[nH]1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-9
0.185

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Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccc4ncccc4c3)ccc21

WIL-UNI-d4749f31-27
0.185

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Cn1cc(NC(=O)Nc2ccccn2)c2ccccc2c1=O

MAT-POS-af71705c-1
0.184

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COC(=O)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ncccc32)o1

MAR-TRE-74c6519b-89
0.183

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Cn1c(SCC(=O)Nc2cccnc2Cl)nnc1-c1ccc(Br)o1

MAR-TRE-9c797165-27
0.182

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C[C@@H](c1ccccc1)n1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21

MAR-TRE-b77b7921-94
0.181

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O=C(Nc1cncn1-c1ccccn1)[C@@H]1CCOc2ccc(Cl)cc21

RAL-THA-9041a04d-1
0.181

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CN1CCN(C(=O)Cn2c(=O)n(-c3ccccc3)c3ncccc32)CC1

MAR-TRE-4b834d9a-32
0.181

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CNC(=O)CN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-25
0.181

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O=C(CSc1ccccn1)N(C1CCOC1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-14
0.181

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O=C(CN1C(=O)c2ccccc2C1=O)Nc1cccnc1-n1cccn1

MAR-TRE-3e4e6814-55
0.180

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Cc1nc2c(c(=O)n1C)CCN(C(=O)CCc1ccccn1)CC2

MAR-TRE-c8530538-47
0.179

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O=C(CSc1ccccn1)N(c1ncno1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-35
0.179

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Oc1ccccn1

AAR-POS-0daf6b7e-37
0.179

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Cn1ccc(C(=O)NC(Cc2ccccc2)C(=O)C(=O)NCc2ccccn2)n1

MAR-SOS-c7881798-6
0.179

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Cn1ccc(C(=O)NC(Cc2ccccc2)C(=O)C(=O)NCc2ccccn2)n1

MAR-SOS-82e3a7c7-6
0.179

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CN1C(=O)[C@@H](CC(=O)NCc2ccccn2)Sc2ncccc21

MAR-TRE-d0525fbf-96
0.178

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CC(C)[C@@H](C(=O)Nc1cccnc1)N1C(=O)c2ccccc2C1=O

MAR-TRE-3e4e6814-93
0.177

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O=C(CSc1ccccn1)N(c1cn[nH]c(=O)c1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-53
0.177

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COC(=O)c1ccc(Cn2c(=O)n(Cc3ccccc3)c(=O)c3ncccc32)o1

MAR-TRE-3e4e6814-30
0.177

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

NJA-MAN-b8640440-12
0.176

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O=C(CSc1ccccn1)N(c1cnco1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-18
0.176

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O=C(CCN1C(=O)c2ccccc2C1=O)Nc1cccnc1NC1CCCC1

MAR-TRE-04c86cea-68
0.176

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Cc1c(C(=O)N2CCC(C3CCNC3)CC2)cccc1-c1ccccn1

LON-WEI-b2874fec-6
0.176

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Cn1c(=O)c2c(ncn2C)n(-c2cncnc2)c1=O

MAR-TRE-85681e92-96
0.176

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

MAT-POS-ea426761-84
0.175

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COc1ccc(NC(=O)CCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]23)cn1

MAR-TRE-b77b7921-15
0.175

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O=C(Cc1ccccc1-c1ccccn1)Nc1cnccc1CO

THO-SYG-cc9e9a11-6
0.175

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O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)C1CCO1

NJA-MAN-b8640440-47
0.175

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O=C(CSc1ccccn1)N(C1CCCCC1)C1CCS(=O)(=O)C1

NJA-MAN-b9fb953f-4
0.175

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

NJA-MAN-b8640440-26
0.175

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O=C(CSc1ccccn1)N(c1cnoc1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-21
0.174

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CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2S1(=O)=O

ALP-POS-a577c8a2-2
0.174

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CN1CCN(CC(=O)C(C#N)c2ccccc2)CC1

MAR-TRE-0fda4e82-27
0.174

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NN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-41
0.173

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O=C(NCCN1CCN(c2ccccc2)CC1)NCc1ccccn1

TRI-UNI-97428359-1
0.173

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

NJA-MAN-b8640440-7
0.173

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O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)C1(CO)CC1

NJA-MAN-b8640440-21
0.173

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CC(C)(O)CN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-34
0.173

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CS(=O)(=O)CN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-39
0.173

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COCN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-45
0.173

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O=C(CSc1ccccn1)N(c1ccnc(=O)[nH]1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-59
0.173

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O=C(CCN1C(=O)c2ccccc2C1=O)Nc1cccnc1NC1CCCCC1

MAR-TRE-f6f5f473-35
0.173

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O=c1c(-c2cccnc2)c[nH]cc1-c1ccccn1

ROM-UNK-ef52a3c9-1
0.172

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O=c1c2cc(F)c(F)cc2n(-c2ccccc2)c(=O)n1-c1cccnc1

MAK-UNK-9e4a73aa-11
0.172

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CS(=O)(=O)NCCC(c1ccccc1)C(O)Nc1ccccn1

AND-WAB-6ed53ced-1
0.172

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NS(=O)(=O)CN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-51
0.171

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Cc1ncccc1-n1c(=O)c2cc(F)c(Cl)cc2n(-c2ccccc2)c1=O

MAK-UNK-9e4a73aa-30
0.171

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CC1(N(C(=O)CSc2ccccn2)C2CCS(=O)(=O)C2)COC1

NJA-MAN-b8640440-19
0.171

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O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)n1cnnc1

NJA-MAN-00c90aa2-30
0.171

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O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)n1cnccc1=O

NJA-MAN-00c90aa2-55
0.171

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O=C(CSc1nnc(-c2ccccc2F)o1)Nc1cccnc1Cl

MAR-TRE-3e4e6814-95
0.171

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C[C@@H](NC(=O)Cn1c(=O)n(-c2ccccc2)c2ncccc21)c1ccccn1

MAR-TRE-b77b7921-100
0.171

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O=c1c2cc(Cl)c(Cl)cc2n(-c2ccccc2)c(=O)n1-c1cccnc1

MAK-UNK-9e4a73aa-10
0.170

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COC(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-46
0.170

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O=C(CSc1ccccn1)N(CC1(O)CC1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-17
0.170

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

NJA-MAN-b8640440-38
0.170

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O=C(CSc1ccccn1)N(CC1COC1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-18
0.170

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O=C(CCn1cnc2ccccc2c1=O)Nc1cccnc1Cl

MAR-TRE-3e4e6814-41
0.170

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CC(=O)NCN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-24
0.170

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NC(=O)CCN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-28
0.170

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O=c1c(-c2cccnc2)cc2cc(F)c(Cl)cc2n1-c1ccccc1

RAI-NOV-c18e0037-5
0.170

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Cc1c(F)c(Cl)cc2c1c(=O)n(-c1cccnc1)c(=O)n2-c1ccccc1

MAK-UNK-9e4a73aa-35
0.170

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O=C(CSc1ccccn1)N(c1ncc[nH]c1=O)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-65
0.170

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O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)n1ccncc1=O

NJA-MAN-00c90aa2-64
0.170

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O=c1c2ccc(Br)cc2n(-c2ccccc2)c(=O)n1-c1cccnc1

RAI-NOV-c18e0037-1
0.168

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NC(=O)NCN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-30
0.168

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O=C(CSc1ccccn1)N(c1ncco1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-19
0.168

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O=C(CSc1ccccn1)N(CC1CCO1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-20
0.168

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COc1ccc(NC(=O)CCCCCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]23)cn1

MAR-TRE-f6f5f473-4
0.168

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Discussion:

Contributor: Hao Fan, Bioinformatics Institute (BII) Agency for Science, Technology and Research (A*STAR), Singapore - Fri, 17 Jun 2022 03:14:54 +0000