Molecule Details

CC(=O)N[C@H](C(=O)NCC#CBr)[C@H](C)O
Ugi
View on Fragalysis x0978
Molecular Properties
SMILES:
CC(=O)N[C@H](C(=O)NCC#CBr)[C@H](C)O
MW: 277.118
Fraction sp3: 0.56
HBA: 3
HBD: 3
Rotatable Bonds: 4
TPSA: 78.43
cLogP: -0.6561
Covalent Warhead:
Covalent Fragment:

triple bond

Filter9_metal

Long aliphatic chain

Dipeptide

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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Cc1nnc(N2CC(F)=CCC23CC2(CCN(c4cnccn4)C2)CO3)s1

ABI-SAT-62b2a540-1

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Cc1nnc(N2CC(F)=CC(C(=O)NC(CC(N)=O)C(=O)NCC#CBr)C23CC2(CCN(c4cnccn4)C2)CO3)s1

ABI-SAT-62b2a540-2

View
Cc1nnc(N2CC(C(=O)NC(CC(N)=O)C(=O)NCC#CCl)=CCC23CC2(CCN(c4cnccn4)C2)CO3)s1

ABI-SAT-62b2a540-3

View
CC(=O)NC(C(=O)NC(C#CBr)NCN(CC1C=C(C)C=N1)C(=O)Nc1ccccc1)[C@@H](C)O

MAT-CRI-83f800fc-2

View
CC(=O)NC(C(=O)NC(C#CBr)NC(=O)N(CC1C=C(C)C=N1)C(=O)Nc1ccccc1)[C@@H](C)O

MAT-CRI-83f800fc-1

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Cc1cc2oc3c(c(=O)c2cc1Cl)[C@@H](c1ccc(F)cc1)N(CCCO)C3=O

PAU-UNI-d269d79c-2

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Cc1cc2oc3c(c(=O)c2cc1Cl)[C@@H](c1ccc(Cl)cc1)N(CCCO)C3=O

PAU-UNI-d269d79c-1

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Cc1cc2oc3c(c(=O)c2cc1Cl)[C@@H](c1ccc(Br)cc1)N(CCCO)C3=O

PAU-UNI-d269d79c-3

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CC(=O)N[C@H](C(=O)NCC#CBr)[C@@H](C)O

MAT-POS-59e2c5d7-1
1.000

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CC(=O)N[C@H](C(=O)NCC#CBr)[C@@H](C)OC1CS(=O)(=O)C1

MAK-UNK-1bb0b7ee-10
0.492

View
CC(=O)NC(CC(N)=O)C(=O)NCC#CBr

AAR-POS-d2a4d1df-43
0.471

View
CC(=O)N[C@H](C(=O)NCC#CBr)[C@@H](C)Oc1ccccn1

MAK-UNK-1bb0b7ee-7
0.453

View
CC(=O)NC(Cc1ccc(O[C@H](C)[C@H](NC(C)=O)C(=O)NCC#CBr)cc1)C(=O)NCC#CBr

MAK-UNK-a7992eb3-27
0.414

View
CC(=O)NC(Cc1ccc(O)cc1)C(=O)NCC#CBr

AAR-POS-d2a4d1df-16
0.393

View
CC(=O)N[C@H](C(=O)NCC#CBr)[C@H](C)OCC1(c2ccccn2)CCCC1

MAK-UNK-1bb0b7ee-3
0.382

View
CC(=O)NC(C(=O)NCC#CBr)C(c1ccc(O)cc1)S(=O)(=O)NCCc1ccccc1

MAK-UNK-c44f4be0-5
0.364

View
CC(=O)N[C@H](C(=O)NCC#CBr)[C@@H](C)OC1CCN(Cc2ccsc2)CC1

MAK-UNK-a7992eb3-14
0.362

View
CC(=O)N[C@@H](Cc1ccc(O)c(F)c1)C(=O)NCC#CBr

NIC-BIO-7d400292-1
0.353

View
CC(=O)N[C@H](C(=O)NCC#CBr)[C@H](C)OC1CCCN(Cc2ccccc2)C1C

MAK-UNK-1bb0b7ee-13
0.349

View
CC(=O)N[C@H](C(=O)NCC#CBr)[C@@H](C)OCC1CN(Cc2ccccc2)CCO1

MAK-UNK-a7992eb3-21
0.349

View
CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC#CBr

NIC-BIO-3276ca7f-2
0.329

View
CC(=O)N[C@H](C(=O)NCC#CBr)[C@@H](C)Oc1ccccc1CNc1nc2ccccc2[nH]1

MAK-UNK-1bb0b7ee-14
0.322

View
CC(=O)N[C@H](C(=O)NCC#CBr)[C@H](C)Oc1ccccc1NC(=O)C1CCN(C(=O)CCl)CC1

MAK-UNK-a7992eb3-6
0.322

View
CC(=O)N[C@H](C(=O)CC[N+](=O)[O-])[C@@H](C)O

ANT-OPE-8e6e7f4d-1
0.321

View
CC(=O)NC(Cc1ccc(OC2CS(=O)(=O)C2)cc1)C(=O)NCC#CBr

MAK-UNK-a7992eb3-28
0.320

View
CC(=O)N[C@@H](Cc1c[nH]c2ncccc12)C(=O)NCC#CBr

NIC-BIO-3276ca7f-1
0.316

View
CC(=O)NC(Cc1ccc(Oc2ccccn2)cc1)C(=O)NCC#CBr

MAK-UNK-a7992eb3-29
0.308

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COc1cccc2[nH]cc(C[C@H](NC(C)=O)C(=O)NCC#CBr)c12

NIC-BIO-3276ca7f-3
0.304

View
CC(=O)N[C@@H](Cc1c[nH]c2cccc(OC(C)=O)c12)C(=O)NCC#CBr

NIC-BIO-b40446ce-1
0.300

View
CC(=O)NC(C(=O)NC(C#CBr)NCN(CC1C=C(C)C=N1)C(=O)Nc1ccccc1)[C@@H](C)O

MAT-CRI-83f800fc-2
0.300

View
CC(=O)NC(C(=O)NC(C#CBr)NC(=O)N(CC1C=C(C)C=N1)C(=O)Nc1ccccc1)[C@@H](C)O

MAT-CRI-83f800fc-1
0.295

View
CS(=O)(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC#CBr

MAK-UNK-c44f4be0-10
0.278

View
CC(=O)NC(Cc1ccc(O)c(S(=O)(=O)NCCc2ccccc2)c1)C(=O)NCC#CBr

MAK-UNK-c44f4be0-1
0.270

View
CC(=O)NC(Cc1ccc(O)cc1S(=O)(=O)NCCc1ccccc1)C(=O)NCC#CBr

MAK-UNK-c44f4be0-2
0.270

View
CC(=O)NC(Cc1ccc(OCC2(c3ccccn3)CCCC2)cc1)C(=O)NCC#CBr

MAK-UNK-a7992eb3-30
0.264

View
CC(=O)NC(Cc1ccc(OC2CCN(Cc3ccsc3)CC2)cc1)C(=O)NCC#CBr

MAK-UNK-a7992eb3-11
0.261

View
CC(=O)NC(Cc1ccc(OC2CCCN(Cc3ccccc3)C2C)cc1)C(=O)NCC#CBr

MAK-UNK-a7992eb3-26
0.258

View
CS(=O)(=O)NCCc1ccc(C(=O)NC(Cc2ccc(O)cc2)C(=O)NCC#CBr)cc1

MAK-UNK-c44f4be0-14
0.256

View
CC(O)C(Nc1cncnc1)C(=O)O

MAR-TRE-85681e92-92
0.255

View
O=C(NCC#CBr)C(Cc1ccc(O)cc1)NC(=O)S(=O)(=O)NCCc1ccccc1

MAK-UNK-c44f4be0-9
0.250

View
CC(=O)NC(Cc1ccc(OCC2CN(Cc3ccccc3)CCO2)cc1)C(=O)NCC#CBr

MAK-UNK-a7992eb3-18
0.247

View
CS(=O)(=O)NCC(C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC#CBr)c1ccccc1

MAK-UNK-c44f4be0-11
0.244

View
CC(=O)NC(Cc1ccc(Oc2ccccc2CNc2nc3ccccc3[nH]2)cc1)C(=O)NCC#CBr

MAK-UNK-a7992eb3-25
0.243

View
O=C(CS(=O)(=O)NCCc1ccccc1)NC(Cc1ccc(O)cc1)C(=O)NCC#CBr

MAK-UNK-c44f4be0-8
0.239

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

LAU-FAC-8471e121-1
0.235

View
CS(=O)(=O)NCCc1ccccc1C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC#CBr

MAK-UNK-c44f4be0-3
0.233

View
CS(=O)(=O)NCCc1cccc(C(=O)NC(Cc2ccc(O)cc2)C(=O)NCC#CBr)c1

MAK-UNK-c44f4be0-4
0.231

View
CC(=O)NC(Cc1ccc(Oc2ccccc2NC(=O)C2CCN(C(=O)CCl)CC2)cc1)C(=O)NCC#CBr

MAK-UNK-a7992eb3-3
0.231

View
CC(=O)N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)O

MAR-TRE-e86a56b5-90
0.230

View
CC(=O)N[C@H](C(=O)Nc1ccsc1)[C@@H](C)OCc1ccccc1

LAU-FAC-e2c8b4ad-1
0.227

View
CC(O)C(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-38
0.226

View
CC(C)[C@H](NCC#N)C(=O)N1CCOCC1

MAK-UNK-be3f299e-5
0.226

View
CC(O)C(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-49
0.219

View
CC(=O)NC(Cc1ccc(O)cc1)(C(=O)NCC#CBr)S(=O)(=O)NCCc1ccccc1

MAK-UNK-c44f4be0-6
0.216

View
CC(=O)N[C@@H](C)C(=O)Nc1cnccc1C

MAT-POS-590ac91e-13
0.215

View
CC(=O)NC(CC(=O)O)C(=O)NC(=O)c1cncnc1

MAR-TRE-c317dd82-21
0.215

View
CC(=O)N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O

MAR-TRE-e86a56b5-49
0.213

View
CC(=O)NCCn1ccn(CCNC(C)=O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-52
0.203

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

SAL-INS-68b48d12-12
0.202

View
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-63
0.200

View
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-fffca54f-96
0.200

View
C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-98
0.200

View
CC(=O)N[C@H](Cc1ccc2c(c1)OCO2)C(=O)O

MAR-TRE-e86a56b5-54
0.200

View
C=C(NC(=O)[C@@H](N)C(C)C)C(=O)N/C(=C/C)C(=O)O

HAI-UNI-1b662ac3-1
0.197

View
CCC(CC)C(NC(C)=O)C1C(NC(=N)N)CC(C(=O)O)C1O

KEI-TRE-fa9ada3e-14
0.194

View
CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-81
0.194

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

SAL-INS-68b48d12-4
0.193

View
CC(=O)NC(CCCCn1ccn(C)c1=[Au+]Cl)C(=O)O

MAR-TRE-4f39ef4a-74
0.192

View
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCc1ccc(Br)cc1

NIC-BIO-a68395b7-5
0.192

View
CC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C#CBr)S(=O)(=O)NCCc1ccccc1

MAK-UNK-c44f4be0-7
0.191

View
COc1ccc(C[C@H](NC(C)=O)C(=O)O)cc1

MAR-TRE-e86a56b5-64
0.190

View
CC(NC(=O)C(CO)n1ccn(C)c1=[Au+]Cl)C(=O)O

MAR-TRE-4f39ef4a-61
0.188

View
CC(=O)NC(CC(=O)n1ccn(C)c1=[Au+]Cl)C(=O)O

MAR-TRE-4f39ef4a-69
0.186

View
CC(=O)NC(CC(=O)c1nc(O)sc1CCl)C(=O)O

MAR-TRE-aca67d11-97
0.186

View
CC(Cl)C(=O)N1CCOCC1

MAK-UNK-f983951f-6
0.185

View
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
0.185

View
CC(=O)CCc1ccccc1CC(=O)c1ccccc1

ERI-WAB-212bafa6-1
0.185

View
CNC(=O)C(CCCCn1ccn(C)c1=[Au+]Cl)NC(C)=O

MAR-TRE-4f39ef4a-45
0.184

View
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCc1ccc(C#N)cc1

NIC-BIO-a68395b7-2
0.184

View
CC(C)CCc1ccccc1CC(=O)c1ccccc1

ERI-WAB-212bafa6-2
0.182

View
CC(=O)NCCc1c[nH]c2c(C(C)NC(C)=O)cc(Cl)cc12

ROB-UNI-b2e39629-6
0.182

View
CC(=O)NC(CCC(=O)NC(=O)c1cncnc1)C(=O)O

MAR-TRE-e82e6c98-72
0.181

View
CC(=O)NC(Cc1ccc(O)cc1)c1nnc(C(C)C)o1

VOL-CHA-d666e5ae-5
0.181

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

MAR-TRE-74c6519b-52
0.179

View
COC(=O)CC(NC(C)=O)C(=O)Nc1cccnc1

MAR-TRE-2fd8122f-79
0.178

View
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O

MAR-TRE-e86a56b5-58
0.177

View
CC(C)(COc1csc(CCl)n1)C(O)C(=O)NCCC(=O)O

MAR-TRE-36bf7dba-11
0.177

View
CC(O)C(NS(=O)(=O)c1ccc2ccccc2c1)C(=O)Nc1cccnc1

MAR-TRE-2fd8122f-56
0.176

View
CC(NC(=O)C(C)n1ccn(C)c1=[Au+]Cl)C(=O)O

MAR-TRE-4f39ef4a-59
0.176

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

JOH-UNI-c7afdb96-12
0.176

View
Cc1ccc(NC(=O)C(C#N)C(=O)CC(C)C)cc1

JOH-UNI-c7afdb96-11
0.176

View
CCOC(=O)[C@@H](Cc1cc(I)c(O)c(I)c1)NC(C)=O

MAR-TRE-e86a56b5-9
0.176

View
CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-31
0.176

View
CC(=O)NC(c1cc(F)cc(S(N)(=O)=O)c1)C(C)F

JON-UIO-066ce08b-13
0.176

View
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCc1ccc(Cl)cc1

NIC-BIO-a68395b7-3
0.176

View
CC(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-43
0.176

View
CC(=O)NCCc1ccccc1

ANT-DIA-b7f58f21-4
0.175

View
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC1CCN(C)CC1

NIC-BIO-a68395b7-1
0.175

View
CC(=O)NCCc1c[nH]c2c(C(C)NC(C)=O)cc(C#N)cc12

ROB-UNI-b2e39629-7
0.175

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

SAL-INS-68b48d12-2
0.174

View
CC(=O)NCCc1c[nH]c2ccc(C#N)cc12

MAT-GIT-deadff56-1
0.173

View
CC(=O)NCCc1c[nH]c2ccc(C#N)cc12

JOH-MEM-4bb7e4cc-1
0.173

View
CC(=O)NCCc1c[nH]c2ccc(C#N)cc12

DUN-NEW-f8ce3686-12
0.173

View
COc1cc2c(CCNC(C)=O)c[nH]c2cc1O

JOH-MSK-a63bdd1d-1
0.173

View
CC(Br)NC(=O)Nc1ccccc1

MAX-MCD-16e3709a-1
0.172

View
CC(C)CCNC(=O)C(CC(C)C)NC(=O)C1OC1C(=O)O

AAR-POS-ac4b8cb8-1
0.171

View
COC(=O)C(CCCCn1ccn(C)c1=[Au+]Cl)NC(C)=O

MAR-TRE-4f39ef4a-82
0.171

View
CC(=O)NC(CC(N)=O)C1CN(C(O)CCl)CCN1C(C)O

DAV-CRI-e1c2b579-1
0.171

View
CC(=O)NC(C(=O)NCC#CCNC(=O)C(NC(C)=O)C(C)C)C(C)C

0.629

View
CC(=O)N[C@@H](C(=O)NCC#CCNC(=O)[C@H](NC(C)=O)C(C)C)C(C)C

0.629

View
CC(=O)NC(C(=O)NCC#CCO)C(C)C

0.590

View
CC(=O)N[C@@H](C(=O)NCC#CCO)C(C)C

0.590

View
CC#CCNC(=O)C(NC(C)=O)C(C)C

0.579

View
CC#CCNC(=O)[C@H](NC(C)=O)C(C)C

0.579

View
CC[C@H](C)[C@H](NC(C)=O)C(=O)NCC#CCO

0.548

View
CC#CCNC(=O)[C@@H](NC(C)=O)[C@@H](C)CC

0.537

View
CC(=O)NC(C)C(=O)NCC#CCNC(=O)C(C)NC(C)=O

0.528

View
C#CCNC(=O)C(NC(C)=O)C(C)C

0.526

View
C#CCNC(=O)[C@H](NC(C)=O)C(C)C

0.526

View
CC(=O)NC(C(=O)NCC#CCN(C)C)C(C)C

0.524

View
CC(=O)N[C@@H](C(=O)NCC#CCN(C)C)C(C)C

0.524

View
CC(=O)NC(C(=O)NCC#N)C(C)C

0.513

View
CC(=O)N[C@@H](C(=O)NCC#N)C(C)C

0.513

View
CC#CCNC(=O)C(NC(=O)C1CC1)C(C)O

0.500

View
CC(=O)NC(C)C(=O)NCC#CCO

0.500

View
CC#CCNC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)O

0.489

View
CC(O)C(NC(=O)C1CC1)C(=O)NCC#CCO

0.489

View
CC[C@H](C)[C@H](NC(C)=O)C(=O)NCC#CCN(C)C

0.489

View
C#CCNC(=O)[C@@H](NC(C)=O)[C@@H](C)CC

0.488

View
CC(=O)NC(C(=O)NCC(C)O)C(C)C

0.487

View
CC(=O)N[C@@H](C(=O)NC[C@@H](C)O)C(C)C

0.487

View
CC(=O)NC(C(=O)NC[C@H](C)O)C(C)C

0.487

View
CC(=O)N[C@@H](C(=O)NC[C@H](C)O)C(C)C

0.487

View
CC#CCNC(=O)C(C)NC(C)=O

0.487

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

0.487

View
CC(=O)NC(C(=O)NC[C@@H](C)O)C(C)C

0.487

View
CC(=O)N[C@H](C(=O)O)[C@@H](C)O

0.486

View
CC(=O)N[C@@H](C(=O)O)[C@@H](C)O

0.486

View
CC(=O)N[C@@H](C(=O)O)[C@H](C)O

0.486

View
CC(=O)N[C@H](C(=O)O)[C@H](C)O

0.486

View
CC(=O)NC(C(=O)NCC#Cc1ccccc1)C(C)C

0.478

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

0.478

View
CC(O)C(NC(=O)C1CC1)C(=O)NCC#N

0.477

View
C#CCNC(=O)C(NC(=O)C1CC1)C(C)O

0.477

View
CC[C@H](C)[C@H](NC(C)=O)C(=O)NCC#N

0.476

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CC(=O)NC(C(=O)NCCCO)C(C)C

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0.463

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

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CC(=O)N[C@@H](C(=O)NCCC(C)O)C(C)C

0.463

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CC(=O)N[C@@H](C(=O)NCCC(=O)O)C(C)C

0.463

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CC(O)C(NC(=O)C1CC1)C(=O)NCC#CCN(C)C

0.458

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CC(O)C(=O)NCC#CCNC(=O)C(C)O

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0.457

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0.455

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COC[C@H](O)CNC(=O)C(NC(C)=O)C(C)C

0.455

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CC[C@H](C)[C@H](NC(C)=O)C(=O)NCC(C)O

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CCC(O)CNC(=O)C(NC(C)=O)C(C)C

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0.452

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CC(=O)NC(C(=O)NCCO)C(C)C

0.450

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CC(=O)N[C@@H](C(=O)NCCO)C(C)C

0.450

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0.450

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

0.450

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CC[C@H](C)[C@H](NC(C)=O)C(=O)NCC#Cc1ccccc1

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CC(=O)NC(CCC(C)C)C(=O)NCC#CCO

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CCC(O)CNC(=O)[C@@H](NC(C)=O)[C@@H](C)CC

0.442

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CC(=O)NC(C(=O)NCC(O)C(F)F)C(C)C

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

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CC(=O)NC(C(=O)NCC(O)C(C)(C)C)C(C)C

0.442

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CC(=O)NC(C(=O)NCCCC(C)O)C(C)C

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CC(=O)N[C@@H](C(=O)NCCCC(C)O)C(C)C

0.442

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0.442

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CC(=O)N[C@H](C(=O)NCC#CCO)C(C)(C)C

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0.442

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CC(=O)NC(C)C(=O)NCC#CCN(C)C

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CC(=O)NC(C(=O)NCC(O)CC(C)C)C(C)C

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CC(=O)NC(C(=O)NCC(C)CC(C)O)C(C)C

0.442

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

0.442

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