Molecule: MDW-FNM-a7fbf093-1

MDW-FNM-a7fbf093-1 View Submission

COC(=O)C(CC(=O)Oc1ccccc1)CC(O)c1cc(C(CCC(=O)O)C(N)C(CCCc2ccccc2)C(N)=O)c(N)cc1CCc1ccccc1

Check Availability on Manifold

Molecular Properties
SMILES:	`COC(=O)C(CC(=O)Oc1ccccc1)CC(O)c1cc(C(CCC(=O)O)C(N)C(CCCc2ccccc2)C(N)=O)c(N)cc1CCc1ccccc1`
MW:	737.37
Fraction sp3:	0.35
HBA:	9
HBD:	5
Rotatable Bonds:	21
TPSA:	205.26
cLogP:	5.66
Covalent Warhead:	✗
Covalent Fragment:	✗

aniline

phenol ester

Carboxylic acid esters

aniline

Ester

Long aliphatic chain

Phenylester

analine

COC(=O)CC(CC(O)c1ccc(N)c(C(CCC(=O)O)C(N)C(CCCc2ccccc2)C(N)=O)c1)C(=O)OC

FNM-UNK-09aa97f7-1
0.588

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COC(=O)CCC(N)c1ccc(N)c(C(CCC(=O)O)C(N)CC(N)=O)c1

MDW-FNM-9af99d49-1
0.258

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CC(CCCc1ccc(S(N)(=O)=O)cc1)C(CCCNS(C)(=O)=O)C(=O)Nc1c[nH]c2ccccc12

WAL-WAB-c1441da0-1
0.215

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NEL-UNI-1464a899-4
0.212

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ALE-UNK-fca05062-4
0.211

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MAK-UNK-27459e11-2
0.211

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COc1ccc(N(Cc2ccccc2)C(=O)Cc2c[nH]c3ccccc23)cc1

ALP-POS-a3de0cb1-15
0.207

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Cc1nnc(CC(C(=O)Nc2c[nH]c3ccccc23)C(C)CCCc2ccc(S(N)(=O)=O)cc2)s1

WAL-WAB-c1441da0-2
0.206

View

COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)Cc1ccccc1

MAR-TRE-e86a56b5-55
0.205

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CCOC(=O)[C@@H](CCc1ccccc1)N[C@H](C)C(=O)Nc1cccc(CN2CCCC2)c1

FRA-BIO-8bf1eac9-4
0.204

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O=C1CC(Oc2cc(Cl)cc(C(CCc3ccccc3)C(=O)Nn3cnc4ccccc43)c2)N1

MAT-POS-c478e61b-2
0.199

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Cc1c(C(C)C(=O)Oc2ccccc2)ccc2c1[nH]c1ccc(Cl)cc12

MAK-UNK-230cdef2-8
0.199

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CCOC(=O)c1cc2c(=O)[nH]c(=O)n(CCc3ccccc3)c2nc1C

MAT-POS-b5746674-130
0.199

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COC(=O)C(Cc1ccccc1)C(C)NC(=O)C(C)n1ccnc1

BAR-COM-4e090d3a-36
0.198

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Cc1ccncc1NC(=O)C(CCc1ccccc1)c1cc(Cl)cc(OC2CC(=O)N2)c1

ALP-POS-3fc1724e-6
0.197

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CCc1nc(SCC(=O)NCCc2ccccc2)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-24
0.197

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COC(=O)c1c(NCCCc2ccccc2)c2cc(F)ccc2[nH]c1=O

LON-WEI-5e7d1b3e-14
0.197

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LON-WEI-4d77710c-14
0.197

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MAT-POS-b5746674-78
0.197

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COCCOC(=O)c1cc2c(=O)[nH]c(=O)n(CCc3ccccc3)c2nc1C

MAT-POS-b5746674-134
0.194

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O=C1CC(Oc2cc(Cl)cc(C(CCc3ccccc3)C(=O)Nc3nc4ccccc4[nH]3)c2)N1

ALP-POS-a30bcdb4-2
0.194

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O=C(Cc1cc(Cl)cc(OCCc2ccccc2)c1)Nc1cncc2ccccc12

DAR-DIA-0587064e-6
0.193

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COc1cc2nnc(CC(=O)NC(CC(N)=O)c3cccn3C)n2cc1OC

ALP-POS-c0ee8219-7
0.193

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COC(=O)c1cc2c(=O)[nH]c(=O)n(CCc3ccccc3)c2nc1C

MAT-POS-b5746674-136
0.193

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MAR-TRE-9d18ae8c-81
0.192

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AAR-UNI-c25c2f1e-100
0.192

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O=C(CC1CCCCC1S(=O)(=O)NCCc1ccccc1)Nc1cccnc1

MAK-UNK-b2c98f02-7
0.191

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MAK-UNK-27459e11-1
0.191

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CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O

DAV-UNI-bdcebb58-1
0.191

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CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1CCCC1C(=O)O

AAR-POS-fca48359-3
0.191

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CC(CCCc1ccc(S(N)(=O)=O)cc1)C(CCCNS(C)(=O)=O)C(=O)NC1=CN=C2C=CC=CC12

WAL-WAB-9cbe20c2-1
0.190

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CSC(=O)[C@H](NCC(=O)CCc1ccccc1)[C@@H](C)O

LAU-FAC-8471e121-1
0.189

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COc1ccc(CCNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1

MAT-POS-b5746674-58
0.188

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CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CN(N)Cc1ccccc1)C(=O)O

YIA-UNI-71f25a82-2
0.188

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CCC(=O)OC(OP(=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)O)C(C)C

DAV-UNI-bdcebb58-2
0.186

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CCC(=O)O[C@@H](OP(=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)O)C(C)C

LON-WEI-b8d98729-5
0.186

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BAR-COM-4e090d3a-11
0.185

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Cc1nnc(CC(C(=O)NC2=CN=C3C=CC=CC23)C(C)CCCc2ccc(S(N)(=O)=O)cc2)s1

WAL-WAB-9cbe20c2-2
0.182

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COc1ccc(-c2nc3ccc(NC(=O)C4CCN(S(=O)(=O)Cc5ccccc5)CC4)cc3o2)c(Br)c1

DRA-CSI-3ab97369-4
0.181

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Cc1cc(O)cc(C)c1C[C@H](NC(=O)[C@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

SHA-THE-408e7524-9
0.181

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NCCNC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1

VAL-ASS-c8151e3f-1
0.181

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Cc1cc2c(=O)n(CC(=O)NCCc3ccccc3)c3cccnc3n2n1

MAR-TRE-74c6519b-60
0.181

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JAN-GHE-f4ca5a00-7
0.180

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CC[C@H](C)[C@H](NC(=O)CCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)CC)C(C)C

PRA-UNK-95a569ae-1
0.180

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C#CCN(C)C(=O)C(CCc1ccccc1)NC(=O)C1CC(O)CN1C(=O)OCc1ccccc1

VAL-ASS-db6a4353-1
0.180

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C[C@H](N[C@@H](CCc1ccccc1)C(=O)OCS)C(=O)N1CCC[C@H]1C(=O)O

DAV-UNI-bdcebb58-4
0.180

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Cc1nc2c(cc1C(=O)OC(C)C)c(=O)[nH]c(=O)n2CCc1ccccc1

MAT-POS-b5746674-132
0.180

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CCC(C)NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(OC)cc1

MAT-POS-b5746674-62
0.179

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ALE-UNK-fca05062-3
0.179

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MAR-TRE-799db12b-50
0.178

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CC(OCC1CCCCO1)C(=O)N(CCc1ccccc1)Cc1cccnc1

BAR-COM-4e090d3a-55
0.178

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COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccccc2Cl)N1

FAR-UNI-736b943a-10
0.178

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COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)C(c2ccccc2Cl)N1

AAR-POS-fca48359-6
0.178

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COc1ccccc1CN(C(=O)c1cnc[nH]1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

ALP-POS-e980f4ea-40
0.177

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C=CC(=O)NCC(=O)N(Cc1ccccc1)C[C@H](O)c1ccccc1

MED-COV-4280ac29-26
0.177

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CC(C)[C@@H](NC(=O)Cc1ccccc1)C(=O)Nc1ccc(N)nc1

MAR-TRE-74c6519b-52
0.177

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CC(C)CC(NC(=O)Cc1c[nH]c2ccccc12)C(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-27
0.177

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JAN-GHE-f4ca5a00-8
0.176

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C=C(C)C(OC(=O)CC)OP(=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)O

DAV-UNI-bdcebb58-3
0.176

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CCOC(=O)Nc1ccc2c(CSc3n[nH]c(=O)n3CCc3ccccc3)cc(=O)oc2c1

KRI-MAR-d2e3ef86-10
0.176

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N#C[C@H](CCc1ccccc1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1

VAL-UNK-82caa8e7-1
0.176

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BAR-COM-4e090d3a-37
0.176

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N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](N)CO)C(=O)O

SAL-INS-a5f8a8b9-1
0.176

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MAK-UNK-194150d3-3
0.176

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MAR-TRE-87acfbcc-95
0.176

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COc1cccc(CNC(=O)Cn2c(=O)n(-c3ccccc3)c3ncccc32)c1

MAR-TRE-04c86cea-58
0.176

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CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O

JUS-UNI-57125a42-1
0.175

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COc1ccccc1CN(C(=O)c1c[nH]cn1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

BRU-THA-92256091-28
0.175

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COc1ccc(-n2c(=O)n(CC(=O)NCc3ccccc3)c3cccnc32)cc1

MAR-TRE-4b834d9a-23
0.175

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MAR-UCB-195bc32d-9
0.175

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COc1ccccc1OCC(NC(=O)c1cc(=O)[nH]c2ccccc12)N1CCCCC1

DAR-DIA-8e329c92-7
0.174

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ANT-DIA-b7f58f21-4
0.174

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NAU-LAT-64f4b287-4
0.174

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COc1cc(NC(=O)C(=O)[C@H](C[C@@H]2CCNC2=O)NC(=O)[C@H](CC(C)C)NC(=O)N(Cc2ccccc2)C2CCCCO2)cc(OC)c1

YUN-WES-64c64eb2-4
0.173

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YUN-WES-58b0dbae-9
0.173

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MAR-TRE-9d18ae8c-50
0.173

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N#Cc1cccc(C(CCc2ccccc2)N2CCN(C(=O)CCl)CC2)c1

PAU-WEI-b9b69149-4
0.173

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CC(=O)NCCc1c[nH]c2c(OCc3ccccc3)cc(F)cc12

NAU-LAT-81109c57-5
0.173

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CC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=O)C(N)=O

SAL-INS-a5f8a8b9-2
0.172

View

CCOC(=O)[C@@]1(Cc2ccc(O)cc2)N[C@@H](c2ccccc2C)[C@H]2C(=O)N(C)C(=O)[C@H]21

MAR-TRE-e86a56b5-100
0.172

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MAK-UNK-27459e11-3
0.172

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JAY-JBL-db550ec5-2
0.172

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O=C1CCCCN1c1ccc(N(Cc2ccccc2)C(=O)Cc2n[nH]c3ccccc23)cc1

ALP-POS-a3de0cb1-16
0.172

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MAK-UNK-15efde89-1
0.172

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N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CO)C(=O)O

SAL-INS-68b48d12-5
0.172

View

CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=O)C(N)=O

SAL-INS-68b48d12-6
0.172

View

CCC(C)C(NC(=O)C(CCCNC(=N)N)NC(=O)C(Cc1ccccc1)NC(=O)CN)C(=O)NC(Cc1ccccc1)C(=O)NC(C=O)CO

ABH-HOE-1cbf6cd9-4
0.172

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MAR-TRE-fd17a9b8-93
0.172

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Cc1ccc(-c2cc(-c3ccccc3Cl)nc(NC(=O)NCc3ccccc3)n2)cc1

MAT-GRU-7002a1a0-1
0.171

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N=C(N)NCCC[C@H](NC(=O)[C@@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(=O)O

SAL-INS-68b48d12-11
0.171

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COc1ccccc1OCC(NC(=O)c1cc(=O)[nH]c2ccccc12)N1CCC1

DAR-DIA-8e329c92-5
0.171

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CC(=O)NC(C(=O)NC(Cc1cccnc1)C(=O)CCl)c1ccccc1CS(=O)(=O)F

JIA-UNI-9972d268-3
0.171

View

COc1ccccc1CO[C@H](C(=O)Nc1cc(=O)[nH]c2ccccc12)c1cccc(Cl)c1

ADA-UCB-6c2cb422-11
0.171

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CC(=O)NCCc1c[nH]c2c(C(CCc3ccccc3)N3CCN(C(=O)CCl)CC3)cccc12

PAU-WEI-b9b69149-7
0.171

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CC(c1ccccc1)N(C(=O)c1cnc[nH]1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

ALP-POS-e980f4ea-54
0.171

View

TRY-UNI-714a760b-2
0.171

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MAR-LAB-ca4662a6-6
0.171

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MAR-TRE-0fda4e82-1
0.170

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CCN1C(=O)CC(C)(C)c2cc(NC(=O)NCCc3ccccc3)ccc21

AAR-UNI-c25c2f1e-62
0.170

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CC(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2)[C@@H](NCCc2ccccc2)C1

BEN-DND-362d364a-1
0.170

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Discussion:

Contributor: MDW, FNM - Tue, 06 Oct 2020 21:53:08 +0000

Molecule Details

MDW-FNM-a7fbf093-1 View Submission

Alerts 8

Inspired By 0

Inspiration For 0

Similar Molecules: Submitted by Others 100

Discussion: