Molecule Details

VIT-BIO-07fc9ad0-1 View Submission
NC[C@H](N)[C@H]1OC(=O)C(N)=C1N
Molecular Properties
SMILES:
NC[C@H](N)[C@H]1OC(=O)C(N)=C1N
MW: 172.188
Fraction sp3: 0.5
HBA: 6
HBD: 4
Rotatable Bonds: 2
TPSA: 130.38
cLogP: -2.6732
Covalent Warhead: ✗
Covalent Fragment: ✔️

gte_4_basic_N

Enamines

Ester

O=C(CCl)N(c1ccccc1)C1C=CS(=O)(=O)C1

AAR-POS-0daf6b7e-1

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N#Cc1ccc(CNC(=O)N2CCOCC2)cc1

AAR-POS-d2a4d1df-21

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

AAR-POS-d2a4d1df-43

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O=C(CCl)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1

LON-WEI-8f408cad-4

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O=C(NCCc1ccncc1)c1ccccc1F

AAR-POS-d2a4d1df-10

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O=C(CCl)Nc1cccc(C(=O)N2CCSCC2)c1

AAR-POS-d2a4d1df-38

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CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8

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NS(=O)(=O)c1ccc(Br)cc1

AAR-POS-d2a4d1df-15

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NCC(N)C(=O)O

HUN-WAB-acb6a578-1
0.189

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NCC(CC(=O)O)c1ccccc1

VLA-UNK-b5cf542b-1
0.184

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NC(CNC(=O)c1conc1CCl)C(=O)O

MAR-TRE-a78003aa-20
0.175

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N#CC(N)C(C#N)Nc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-70
0.169

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CCC(N)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-33
0.169

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Nc1cc(Cl)c(O)c(NC(=O)c2conc2CCl)c1

MAR-TRE-a78003aa-74
0.169

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Nc1cc(Br)c(O)c(NC(=O)c2conc2CCl)c1

MAR-TRE-a78003aa-86
0.167

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CC(=O)C(C)NC(=O)c1conc1CCl

MAR-TRE-a78003aa-43
0.164

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CC(NC(=O)c1conc1CCl)C(N)=O

MAR-TRE-a78003aa-34
0.161

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COC(=O)C(CBr)CNC(=O)c1conc1CCl

MAR-TRE-a78003aa-3
0.159

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CC[C@H](N)C(=O)Nc1cnc2onc(C)c2c1

MAR-TRE-67513f76-42
0.159

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O=C1OCCC1Nc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-100
0.159

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O=C(NCC(Br)C(=O)O)c1conc1CCl

MAR-TRE-a78003aa-16
0.159

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COC(=O)C(NC(=O)c1conc1CCl)C(=O)OC

MAR-TRE-a78003aa-33
0.159

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COC(=O)C(Nc1cnc(CCl)[nH]1)C(=O)OC

MAR-TRE-87acfbcc-12
0.155

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NC(Cc1nc(O)oc1CCl)C(=O)O

MAR-TRE-8a25d817-41
0.155

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O=C1NCC(CNC(=O)c2conc2CCl)O1

MAR-TRE-a78003aa-56
0.155

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Nc1ccc(O)c(NC(=O)c2conc2CCl)c1

MAR-TRE-a78003aa-84
0.155

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NC1C(=O)C1CO

ABI-SAT-2adc218e-6
0.154

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

MAR-TRE-87acfbcc-36
0.153

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O=C(O)C(Nc1cnc(CCl)[nH]1)c1cccs1

MAR-TRE-87acfbcc-28
0.152

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CCC(NC(=O)c1conc1CCl)C(=O)OC

MAR-TRE-a78003aa-67
0.152

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COC(=O)C(NC(=O)c1conc1CCl)C(C)=O

MAR-TRE-a78003aa-80
0.152

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O=C(NCC(CBr)C(=O)O)c1conc1CCl

MAR-TRE-a78003aa-11
0.152

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Nc1cccc(NC(=O)c2conc2CCl)c1C(=O)O

MAR-TRE-a78003aa-57
0.151

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COC(=O)C(Cl)CNC(=O)c1conc1CCl

MAR-TRE-a78003aa-10
0.149

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COC(=O)C(C)CNC(=O)c1conc1CCl

MAR-TRE-a78003aa-8
0.149

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O=C(N[C@H](CN1N=CC(O)C1=O)c1cc(O)on1)c1ccccc1

JAR-IMP-dd656357-4
0.148

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CCOC(=O)C(Nc1cnc(CCl)[nH]1)C(=O)OCC

MAR-TRE-87acfbcc-13
0.148

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CC(CO)NC(=O)c1conc1CCl

MAR-TRE-a78003aa-30
0.148

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CC(=O)C(NC(=O)c1conc1CCl)C(C)=O

MAR-TRE-a78003aa-83
0.148

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CCOC(=O)C(CC)NC(=O)c1conc1CCl

MAR-TRE-a78003aa-96
0.147

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CC(c1ccccc1)C(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-35
0.147

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CCCOC(=O)CNC(=O)c1conc1CCl

MAR-TRE-a78003aa-97
0.147

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CCOC(=O)C(C)(C)NC(=O)c1conc1CCl

MAR-TRE-a78003aa-89
0.147

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NCc1ccc(CNc2cnc(CCl)[nH]2)cc1

MAR-TRE-87acfbcc-98
0.145

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CC(C)(NC(=O)c1conc1CCl)C(=O)O

MAR-TRE-a78003aa-59
0.145

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O=C1CSC(Nc2cnc(CCl)[nH]2)=N1

MAR-TRE-87acfbcc-37
0.145

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CC(NC(=O)c1conc1CCl)C(=O)O

MAR-TRE-a78003aa-27
0.145

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NCC(Cl)CCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-66
0.145

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O=C1OCC(c2nc(O)oc2CCl)O1

MAR-TRE-8a25d817-73
0.145

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CC(O)CNC(=O)c1conc1CCl

MAR-TRE-a78003aa-51
0.145

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O=C(O)C(Nc1cnc(CCl)[nH]1)c1ccccc1F

MAR-TRE-87acfbcc-19
0.145

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COC(=O)C(Nc1cnc(CCl)[nH]1)c1ccccc1

MAR-TRE-87acfbcc-95
0.145

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CCOC(=O)C(NC(=O)c1conc1CCl)C(C)=O

MAR-TRE-a78003aa-63
0.145

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C=CCOC(=O)CNC(=O)c1conc1CCl

MAR-TRE-a78003aa-73
0.145

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

MAR-TRE-87acfbcc-11
0.143

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Nc1ccc(CC(Nc2cnc(CCl)[nH]2)C(=O)O)cc1

MAR-TRE-87acfbcc-51
0.143

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CCOC(=O)C(CCSC)Nc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-97
0.143

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NC(=O)CCNC(=O)c1conc1CCl

MAR-TRE-a78003aa-76
0.143

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Nc1nc(=O)n([C@H]2CS[C@H](CO)O2)cc1F

MAR-TRE-fffca54f-68
0.143

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O=C1CN(c2cnc(CCl)[nH]2)C(=O)NC1=O

MAR-TRE-87acfbcc-56
0.143

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O=C(NCS(=O)(=O)c1ccccc1)c1conc1CCl

MAR-TRE-a78003aa-78
0.143

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Nc1nc(=O)n(C2CSC(CO)O2)cc1F

MAR-TRE-ebcc4ad6-19
0.143

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COC(=O)C(Cl)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-30
0.143

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CCC(=O)CNC(=O)c1conc1CCl

MAR-TRE-a78003aa-40
0.143

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O=C(NCC(O)CCl)c1conc1CCl

MAR-TRE-a78003aa-6
0.143

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O=C(NCC(O)CBr)c1conc1CCl

MAR-TRE-a78003aa-4
0.143

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CCOC(=O)C(Br)CNC(=O)c1conc1CCl

MAR-TRE-a78003aa-13
0.141

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C=CCOC(=O)C(C)(C)NC(=O)c1conc1CCl

MAR-TRE-a78003aa-61
0.141

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NC(CCOCCNc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-61
0.141

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O=C(NCC(O)CF)c1conc1CCl

MAR-TRE-a78003aa-15
0.141

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CCC(NC(=O)c1conc1CCl)C(=O)O

MAR-TRE-a78003aa-91
0.141

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O=C(O)CC(NC(=O)c1conc1CCl)C(=O)O

MAR-TRE-a78003aa-12
0.141

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O=C(NCC(O)CO)c1conc1CCl

MAR-TRE-a78003aa-23
0.141

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CC(C(=O)O)c1nc(O)oc1CCl

MAR-TRE-8a25d817-65
0.140

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C=C(C)C(=O)OCCN1CCN(c2c[nH]nc2CCl)C1=O

MAR-TRE-423310b6-90
0.139

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O=C(O)C(O)C1OC(=O)C(O)C1c1nc(O)sc1CCl

MAR-TRE-aca67d11-61
0.139

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CCN(Cc1ccon1)C[C@@H]1CC[C@H](C(N)=O)C1

LIZ-THE-8e85e675-2
0.139

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COC(CNC(=O)c1conc1CCl)OC

MAR-TRE-a78003aa-99
0.138

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O=C(O)C(Nc1cnc(CCl)[nH]1)c1ccccc1

MAR-TRE-87acfbcc-50
0.138

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

MAR-TRE-87acfbcc-79
0.138

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CCOC(=O)CNC(=O)CNC(=O)c1conc1CCl

MAR-TRE-a78003aa-14
0.137

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Nc1ccc(NC(=O)c2conc2CCl)c(C(=O)O)c1

MAR-TRE-a78003aa-35
0.137

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O=C(NCC1OCCO1)c1conc1CCl

MAR-TRE-a78003aa-88
0.136

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COC(=O)C(CBr)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-3
0.136

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CCC(=O)CCNC(=O)c1conc1CCl

MAR-TRE-a78003aa-37
0.136

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N[C@@H](Cc1ccc2oc(=O)[nH]c2c1)C(=O)O

MAR-TRE-e86a56b5-92
0.136

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COC(=O)C(C(=O)OC)c1nc(O)oc1CCl

MAR-TRE-8a25d817-64
0.136

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CCOC(=O)c1c(C)oc(N)c1C#N

MAR-TRE-6c5ef77a-69
0.136

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O=C1CCC(CO)N1c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-57
0.134

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CC(=O)OCCNC(=O)c1conc1CCl

MAR-TRE-a78003aa-62
0.134

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CCOC(=O)CC(=O)NC(=O)c1conc1CCl

MAR-TRE-a78003aa-28
0.134

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CCC(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-41
0.133

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O=C1OC(C(O)C(O)COc2csc(CCl)n2)C(O)C1O

MAR-TRE-36bf7dba-85
0.133

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O=C(OCc1ccccc1Cl)c1n[nH]c(=O)c2ccccc12

UNK-UNK-2ede4078-31
0.133

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O=C(O)CNC(=O)c1conc1CCl

MAR-TRE-a78003aa-85
0.133

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O=C(N[C@H](CN1N=CC(O)C1=O)C1=CNOC1)C1=CCC(Cl)=C1

JAR-IMP-dd656357-3
0.133

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CCOC(CNC(=O)c1conc1CCl)OCC

MAR-TRE-a78003aa-66
0.132

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NC[C@@H](CCc1cncc(CO)c1)c1ccccc1

CHA-KIN-6a7389f6-1
0.132

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O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21

MAR-TRE-fffca54f-93
0.132

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Cc1cccc(NC(=O)C(C#N)C(=O)C2CC2)c1

JOH-UNI-c7afdb96-8
0.132

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O=C(NCCC(O)CBr)c1conc1CCl

MAR-TRE-a78003aa-94
0.132

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Nc1ccn(C2CSC(CO)O2)c(=O)n1

MAR-TRE-ebcc4ad6-23
0.132

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Nc1ccn([C@H]2CS[C@H](CO)O2)c(=O)n1

MAR-TRE-fffca54f-84
0.132

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COC(=O)CCC(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-67
0.132

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COC(CCNC(=O)c1conc1CCl)OC

MAR-TRE-a78003aa-60
0.132

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CC(=O)C(NC(=O)c1conc1CCl)C(=O)N(C)C

MAR-TRE-a78003aa-71
0.132

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C[S+]([O-])CCC(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-87
0.132

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ClCc1ncc(NCCBr)[nH]1

MAR-TRE-87acfbcc-90
0.132

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Discussion:

Contributor: vitamin, biology - Sun, 12 Apr 2020 15:50:59 +0000