Molecule Details

VIT-UNK-6e6e7b8a-3 View Submission
Oc1cccc(CC2NCC(C(O)CF)c3ccc4c(c32)CCNC4)c1
Molecular Properties
SMILES:
Oc1cccc(CC2NCC(C(O)CF)c3ccc4c(c32)CCNC4)c1
MW: 356.441
Fraction sp3: 0.43
HBA: 4
HBD: 4
Rotatable Bonds: 4
TPSA: 64.52
cLogP: 2.3389
Covalent Warhead: ✗
Covalent Fragment: ✔️

O=C(CCl)N1CCN(Cc2ccsc2)CC1

LON-WEI-8f408cad-7

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CC(NC(=O)CCl)c1cccc(Cl)c1

AAR-POS-0daf6b7e-10

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O=C(CCl)N1Cc2ccccc2C(c2ccccc2)C1

AAR-POS-0daf6b7e-14

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Oc1cccc(CC2NCC(C(O)CF)c3cc(C4CCNC4)c4c(c32)CCNC4)c1

VIT-UNK-6e6e7b8a-2
0.568

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O=C(NS(=O)(=O)c1cccc2c1CCNC2)c1cncnc1

MAR-TRE-4f781e27-63
0.240

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O=C(NCC(Cc1cccc(O)c1)C(=O)O)c1cncnc1

MAR-TRE-92684b97-47
0.238

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CCOC(=O)C(NC(=O)c1cncnc1)c1cccc(O)c1

MAR-TRE-66ac689e-84
0.228

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Oc1cc(O)cc(CC2CC(CC3CCNC3)C(C(O)CF)CN2)c1

VIT-UNK-6e6e7b8a-1
0.211

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COC(=O)C1CC(Cc2cccc(C#N)c2)CCN1C(=O)CCl

MAK-UNK-10dfa458-42
0.207

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NC(=O)CCN1CCC(=O)N(c2cncc3c2CCNC3)C1=O

KIM-UNI-60f168f5-11
0.205

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CS(=O)(=O)NCCc1cccc(O)c1

ANT-DIA-b7f58f21-2
0.202

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O=C(NCC(c1cccc(O)c1)N1CCCC1)c1cncnc1

MAR-TRE-799db12b-48
0.196

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COC(=O)C1CC(Cc2cccc(C)c2)CCN1C(=O)CCl

MAK-UNK-af83ef51-9
0.196

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Cc1cc([C@H]2O[C@@](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)(c3cc4c5c(ccc4o3)CNCC5)[C@@H](O)[C@]2(F)C#N)cc2ccccc12

ASH-IND-65ab4b99-12
0.196

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O=C1NC(=O)C(CCCC(O)C2CCN(Cc3cccc(F)c3)CN2)N1

VIT-UNK-2a0afa28-4
0.195

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C[C@H](O)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O

MAR-TRE-e86a56b5-42
0.194

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N#Cc1cccc(CC2CC3CCC(C2)N3C(=O)CCl)c1

MAK-UNK-10dfa458-41
0.190

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O=C(Oc1cncc(F)c1)N(CCc1cccc(F)c1)c1cc(F)cc2c1CCOC2

ROB-UNI-7f6c0db7-1
0.189

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COc1cccc(CC(NC(=O)c2cncnc2)C(=O)O)c1

MAR-TRE-4f781e27-56
0.189

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O=C(NCC(Cc1cccc(F)c1)C(=O)O)c1cncnc1

MAR-TRE-92684b97-91
0.189

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N#CC(Cc1cccc(O)c1)C(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-84
0.189

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O=C(O)CC(NC(=O)c1cncnc1)c1cccc(O)c1

MAR-TRE-66ac689e-41
0.188

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Cc1cccc(CS(=O)(=O)N2CCC(C(N)=O)CC2)c1

JAG-UCB-ef2c0e8e-8
0.188

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CC(C)C[C@H](NC(=O)OCc1cccc(F)c1)C(=O)N[C@@H](CC1CCNC1=O)C(O)S(=O)(=O)O

NIC-UNK-21c5e845-3
0.188

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

HAR-NEW-ca1d46ce-2
0.186

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NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1

MAR-TRE-e86a56b5-36
0.186

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COc1ccc2[nH]c3c(c2c1)CCNC3

JOH-MSK-a63bdd1d-8
0.186

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O=C1NC(=O)C(CCC(Cl)C(O)C2CCN(Cc3cccc(F)c3)CN2)N1

VIT-UNK-cff011c0-3
0.185

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Cc1ccc(OCC(=O)NCC2NCCc3ccc(S(N)(=O)=O)cc32)cc1

NAU-LAT-42d4957e-1
0.185

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O=C(Cc1cccc(O)c1)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-74
0.184

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N#Cc1cccc(CC2CCN(C(=O)CCl)CC2)c1

MAK-UNK-10dfa458-40
0.184

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O=C(Cc1cncnc1)Nc1cccc(CC2CCC(=O)N2)c1

RAL-MED-2de63afb-8
0.183

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C=CC(=O)N1CCC(Cc2cccc(C)c2)CC1C(=O)OC

MAK-UNK-10dfa458-12
0.183

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CCOC(=O)C1CC(Cc2cccc(C)c2)CCN1C(=O)CCl

MAK-UNK-af83ef51-7
0.183

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O=C(NC(C(=O)O)c1cccc(O)c1)c1cncnc1

MAR-TRE-8190bb11-71
0.182

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NS(=O)(=O)c1cccc(CNCC(O)COc2ccc(F)cc2)c1

WIL-UNI-1faa9b10-38
0.182

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NC(C(=O)O)C(O)c1cccc(O)c1

HUN-WAB-7263dfed-1
0.182

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)c1ccc2c(c1)CCOC2

ALP-POS-e980f4ea-47
0.180

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CC(O)(CCCC1NC(=O)NC1=O)N1CCN(Cc2cccc(F)c2)CC1

VIT-UNK-2a0afa28-2
0.179

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COC(=O)C1C(=O)C[C@H](Cc2cccc(Cl)c2)O[C@H]1c1cccnc1

NIM-UNI-b87c0f72-2
0.179

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COC(=O)C1C(=O)C[C@@H](Cc2cccc(Cl)c2)O[C@H]1c1cccnc1

NIM-UNI-b87c0f72-1
0.179

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COc1cccc(CS(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-4f781e27-37
0.179

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CC(=O)Nc1cncc2c1CCNC2

KIM-UNI-60f168f5-1
0.179

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O=C(CCl)N1CCO[C@H](c2cc(F)cc3c2CC[C@@H]3Cc2cc(O)cc(F)c2)C1

BOG-INS-d6bb07dc-1
0.179

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O=C1N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H]1Cc1ccc(O)cc1

MAR-TRE-e86a56b5-65
0.179

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Cc1ccncc1CC(=O)Nc1cccc2c1CNCC2

ADA-UCB-6c2cb422-3
0.177

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Oc1cc(O)cc(CC2CC(CC3CCNC3)C(C(O)CCl)CN2)c1

VIT-UNK-525497ca-1
0.177

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Cc1ccncc1NC(=O)Cc1cccc(O)c1

ALP-POS-95b75b4d-2
0.176

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O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1

MAR-TRE-e86a56b5-19
0.176

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O=C(CCl)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1

MAR-TRE-6a44bbf2-10
0.176

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CC(=O)Cc1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-20
0.175

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Oc1ccc([C@@H]2CNCCc3c2cc(O)c(O)c3Cl)cc1

MAR-TRE-fffca54f-74
0.175

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Cc1cccc(CC2CC3CCC(C2)N3C(=O)CCl)c1

MAK-UNK-af83ef51-8
0.175

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CNCC(C)C1Cc2c(ccc(O)c2O)C(CN)O1

MAK-UNK-01147c51-8
0.175

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Cn1ccn(C(Cc2cccc(O)c2)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-10
0.175

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NC(=O)/C=C/CCC(O)C1CNC(Cc2cc(O)cc(O)c2)CC1CC1CCNC1

VIT-UNK-525497ca-7
0.175

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O=C(Cc1cccc(Cl)c1)NC1CNCc2ccccc21

RUB-POS-1325a9ea-6
0.174

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CC(C)CC(=O)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-9d18ae8c-54
0.174

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CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O)C(Cc1ccccc1)NC(=O)c1cccc(O)c1

ARI-TAT-5792557e-18
0.174

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O=C(Cc1cccc(C2(F)CC2)c1)Nc1cncc2c1CCCC2

DAR-DIA-0cde14eb-33
0.174

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NC(=O)CCCC(Cl)C(=O)N1CC2CC1CN2Cc1cccc(F)c1

MAK-UNK-10799360-28
0.174

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COc1cc2c(cc1O)CCN[C@]2(Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-30
0.173

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O=C(Cc1cncnc1)Nc1cccc(CC2CNC(=O)N2)c1

RAL-MED-2de63afb-13
0.173

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CC(CC1CCCCC1)C1Cc2c(ccc(O)c2O)C(CN)O1

MAK-UNK-01147c51-7
0.173

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O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1

HAO-BIO-c9aafde3-1
0.173

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O=C(Nc1cccnc1)C1Cc2ccc(O)cc2CN1

MAR-TRE-2fd8122f-77
0.173

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O=C1CCCN1Cc1cccc(C(=O)N2CCC(C3CCNC3)CC2)c1

LON-WEI-b2874fec-1
0.172

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COc1cccc(CC2CN(C(=O)Cc3c(C)nc(N)nc3C)CCO2)c1

MAR-TRE-dab8f6ea-9
0.172

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O=C(Oc1cncc(Cl)c1)c1cccc(O)c1

GIA-UNK-3883fa4f-1
0.172

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Cc1ccc2c(c1)C(c1cccc(O)c1)C(=O)N(C(=O)CCl)C2C1CS(=O)(=O)CC1N1CCCC1=O

DAV-CRI-f4772df7-7
0.172

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COc1cccc(C(O)CNC(=O)c2cncnc2)c1

MAR-TRE-66ac689e-98
0.171

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O=C(NCc1nc(-c2cccc(O)c2)no1)c1cncnc1

MAR-TRE-8190bb11-83
0.171

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COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CCC2)C1c1cccc(O)c1

MAT-POS-b5746674-81
0.171

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O=C1NC(=O)C(CCC(Cl)C(=O)N2CC3CC2CN3Cc2cccc(F)c2)N1

MAK-UNK-10799360-27
0.171

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O=C(Nc1cncc2c1CCNC2)C1CCOc2ccc(Cl)cc21

NAU-LAT-b7d8c353-2
0.171

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O=C1NC(=O)C(CCCC(O)C2CNC(Cc3cc(O)cc(O)c3)CC2CC2CCNC2)N1

VIT-UNK-525497ca-8
0.171

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C=CC(=O)N1CCC(Cc2cccc(C)c2)CC1

MAK-UNK-10dfa458-10
0.170

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O=C(OCc1ccccc1)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-4
0.170

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O=C1C2C=CC=CC2[Se]N1c1cccc(O)c1

AMI-CSI-2339ae1c-1
0.170

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O=C(NCc1cccc(N2CCCC2=O)c1)c1cncnc1

MAR-TRE-799db12b-69
0.170

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COc1cccc(CC(NC(=O)c2cncnc2)C2CC2)c1

MAR-TRE-9d18ae8c-86
0.170

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O=C(CCN1CCOCC1)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-a9136c7b-11
0.169

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O=C1NC(=O)C(CCC(Cl)C(=O)N2CCN(Cc3cccc(F)c3)CC2)N1

VIT-UNK-cff011c0-1
0.169

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CNCCO[C@H](C(=O)N[C@@H]1CCCNC1)c1cc(F)ccc1NC

JOH-IMS-0780e8d1-3
0.169

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NC(=O)CC1(NC(=O)Cn2nnc3c2CCNC3)CCc2cccnc21

ALP-POS-c0ee8219-16
0.169

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O=C(Cc1cccc(F)c1)NCCn1c(C2CCC(=O)N2)nnc1N1CCSCC1

KUS-THE-322b9b63-11
0.169

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)C1Cc2ccccc21

ALP-POS-e980f4ea-29
0.169

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc2c(c1)CCOC2

BRU-THA-92256091-55
0.169

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O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]12

MAR-TRE-e86a56b5-57
0.168

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Cc1cccc(CC2CCN(C(=O)CCl)CC2)c1

MAK-UNK-af83ef51-6
0.168

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O=C(Cc1ccccc1)Nc1cccc(OC2CC(=O)N2)c1

RAL-MED-2de63afb-6
0.168

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COc1cc(CCNC(=O)c2cncnc2)ccc1F

MAR-TRE-8190bb11-95
0.168

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C#Cc1cccc(NC(=O)CNC(=O)c2cncnc2)c1

MAR-TRE-92684b97-89
0.168

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O=C1CN(S(=O)(=O)c2cccc(CNC(=O)c3cncnc3)c2)CCN1

MAR-TRE-799db12b-9
0.168

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)C1CCCO1)c1ccc(-c2n[nH]c3c2COCC3)cc1

ALP-POS-780445ae-9
0.167

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Nc1cncc2c1CCCN2C(=O)Cc1cccc(Cl)c1

ALP-POS-cd485364-2
0.167

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O=C(CCc1cccc(O)c1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-76
0.167

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O=C(CCl)N1Cc2ccccc2C(c2ccc(F)cc2)C1Cc1cccnc1

DAV-CRI-1c77f7a9-8
0.167

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COC(=O)[C@H](Cc1ccc(O)cc1)N1Cc2ccccc2C1=O

MAR-TRE-e86a56b5-84
0.167

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COc1cccc(CC2(NC(=O)c3cncnc3)CC2)c1

MAR-TRE-4f781e27-35
0.167

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COCc1cccc(CS(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-4f781e27-80
0.167

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O=C(CCl)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1

MAR-TRE-6a44bbf2-59
0.167

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)C1CCc2cc(F)ccc21

ALP-POS-e980f4ea-3
0.167

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Discussion:

Contributor: Vitoria - Sat, 28 Mar 2020 14:04:39 +0000