Molecule Details

MAN-UBA-b9580c3f-1 View Submission
Nc1ccn(C2OC(CO)C(O)C2(F)F)c(=O)n1
Molecular Properties
SMILES:
Nc1ccn(C2OC(CO)C(O)C2(F)F)c(=O)n1
MW: 263.07
Fraction sp3: 0.56
HBA: 7
HBD: 3
Rotatable Bonds: 2
TPSA: 110.6
cLogP: -1.29
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Enamine BB: EN300-267822
Mcule: MCULE-7666376311
MolPort: MolPort-019-918-649

Filter82_pyridinium

aniline

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

MAR-TRE-fffca54f-36
0.516

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Nc1ccn(C2CCC(CO)O2)c(=O)n1

MAR-TRE-ebcc4ad6-34
0.439

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

MAR-TRE-ebcc4ad6-23
0.426

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

MAR-TRE-fffca54f-84
0.426

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CC1(F)C(O)C(CO)OC1n1ccc(=O)[nH]c1=O

MAR-TRE-ebcc4ad6-5
0.342

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Nc1ncn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(=O)n1

MAR-TRE-fffca54f-24
0.306

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Nc1ncn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)n1

MAR-TRE-fffca54f-58
0.301

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O=c1nc(Nc2cncnc2)ccn1C1OC(CO)C(O)C1O

MAR-TRE-85681e92-17
0.293

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O=c1ccn2c(n1)OC1C(O)C(CO)OC12

MAR-TRE-ebcc4ad6-28
0.269

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O=c1nc(Nc2cncnc2)ccn1C1CC(O)C(CO)O1

MAR-TRE-85681e92-24
0.267

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Cn1ccn(-c2ccn(C3OC(CO)C(O)C3O)c(=O)n2)c1=[Au+]Cl

MAR-TRE-4f39ef4a-3
0.264

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O=c1ccn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(=O)[nH]1

MAR-TRE-fffca54f-53
0.260

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Cn1ccn(-c2ccn(C3CC(O)C(CO)O3)c(=O)n2)c1=[Au+]Cl

MAR-TRE-4f39ef4a-19
0.256

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N#C[C@@H]1[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O[C@H](n2ccc3cc(-c4ccccc4)ccc32)C1(F)F

ASH-IND-65ab4b99-1
0.255

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O=c1ccn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]1

MAR-TRE-fffca54f-51
0.253

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

MAR-TRE-ebcc4ad6-19
0.250

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

MAR-TRE-fffca54f-68
0.250

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OCC1OC(n2ccc(Nc3cncnc3)nc2=S)C(O)C1O

MAR-TRE-85681e92-16
0.244

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Cc1cn(C2CC(N=[N+]=N)C(CO)O2)c(=O)nc1N

MAR-TRE-3724962b-11
0.239

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N=c1ccn2c(n1)OC1C(O)C(CO)OC12

MAR-TRE-ebcc4ad6-10
0.237

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Cc1cn(C2OC(CO)C(O)C2O)c(=O)nc1Nc1cncnc1

MAR-TRE-85681e92-32
0.233

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Cn1ccn(-c2ncn(C3OC(CO)C(O)C3O)c(=O)n2)c1=[Au+]Cl

MAR-TRE-4f39ef4a-7
0.233

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Nc1nc2c(ncn2[C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]1

MAR-TRE-fffca54f-41
0.233

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Cc1cn([C@@H]2O[C@@H](CO)[C@H](O)[C@@H]2F)c(=O)[nH]c1=O

MAR-TRE-fffca54f-57
0.231

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Cc1cn(C2OC(CO)C(O)C2F)c(=O)[nH]c1=O

MAR-TRE-ebcc4ad6-16
0.231

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O=c1n(C2OC(CO)C(O)C2O)ccc(=S)n1-c1cncnc1

MAR-TRE-85681e92-21
0.230

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Cc1cn(C2CC(O)C(CO)O2)c(=O)nc1Nc1cncnc1

MAR-TRE-85681e92-50
0.228

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O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@H](CO)O2)cc1F

MAR-TRE-fffca54f-52
0.228

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O=c1nc(Nc2cncnc2)ncn1C1OC(CO)C(O)C1O

MAR-TRE-85681e92-14
0.227

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Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1F

MAR-TRE-fffca54f-15
0.221

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NC(=O)c1ncn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c1O

MAR-TRE-fffca54f-22
0.221

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Cn1ccn(-c2ccn(C3CCC(CO)O3)c(=O)n2)c1=[Au+]Cl

MAR-TRE-4f39ef4a-47
0.220

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C=C1[C@@H](CO)[C@@H](O)C[C@@H]1n1cnc2c(=O)nc(N)[nH]c21

MAR-TRE-fffca54f-3
0.218

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C=C1C(CO)C(O)CC1n1cnc2c(=O)nc(N)[nH]c21

MAR-TRE-ebcc4ad6-1
0.218

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C=C1[C@H](CO)[C@H](O)C[C@H]1n1cnc2c(=O)nc(N)[nH]c21

MAR-TRE-fffca54f-39
0.218

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O=c1[nH]cnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@H]1O

MAR-TRE-fffca54f-11
0.217

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O=c1[nH]cnc2c1ncn2C1OC(CO)C(O)C1O

MAR-TRE-ebcc4ad6-4
0.217

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NC(=O)c1ncn(C2OC(CO)C(O)C2O)n1

MAR-TRE-ebcc4ad6-11
0.213

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NC(=O)c1ncn(C2OC(CO)C(O)C2O)n1

KEI-TRE-fa9ada3e-17
0.213

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NC(=O)c1ncn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)n1

MAR-TRE-fffca54f-44
0.213

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CC1OC(n2ccc(-n3ccn(C)c3=[Au+]Cl)nc2=O)CC1O

MAR-TRE-4f39ef4a-17
0.211

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O=c1n(C2OC(CO)C(O)C2O)ccc(=S)n1-c1c[nH]nc1CCl

MAR-TRE-423310b6-1
0.211

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CC1OC(n2cc(N)c(N)nc2=O)C(OCN2CCC(O)CC2)C1O

MAK-UNK-5e88aa6a-3
0.208

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Nc1nc(Cl)nc2c1ncn2[C@@H]1C[C@@H](O)[C@H](CO)O1

MAR-TRE-fffca54f-23
0.207

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O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1C(F)(F)F

MAR-TRE-3724962b-7
0.205

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Cc1cn(C2CC(O)C(CO)O2)c(=O)[nH]c1=O

MAR-TRE-ebcc4ad6-22
0.203

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Cc1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=O

MAR-TRE-fffca54f-27
0.203

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O=c1c(F)cn(C2OC(CO)C(O)C2O)c(=O)n1-c1cncnc1

MAR-TRE-85681e92-8
0.202

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O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1/C=C/Br

MAR-TRE-ebcc4ad6-18
0.200

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O=c1c(F)cn(C2CC(O)C(CO)O2)c(=O)n1-c1cncnc1

MAR-TRE-85681e92-9
0.200

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Nc1ncnc2c1ncn2[C@H]1C[C@@H](O)[C@@H](CO)O1

MAR-TRE-fffca54f-46
0.200

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O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@H](CO)O2)cc1/C=C/Br

MAR-TRE-fffca54f-60
0.200

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O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@H](CO)O2)cc1I

MAR-TRE-fffca54f-25
0.198

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O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1I

MAR-TRE-ebcc4ad6-6
0.198

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OC[C@@H]1O[C@@H](O[C@]2(CCl)O[C@H](CCl)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1Cl

MAR-TRE-fffca54f-78
0.195

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C#C[C@]1(CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O[C@H](n2ccc3cc(-c4ccccc4)ccc32)C(F)(F)[C@@H]1C#N

ASH-IND-65ab4b99-14
0.191

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Cc1cn(C2OC(CO)C(O)C2O)c(=O)n(-c2cncnc2)c1=O

MAR-TRE-85681e92-6
0.191

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CC1(C)C(=O)NC(=O)N1CC(=O)Nc1ccc(N)nc1

MAR-TRE-7f7bb9f0-20
0.190

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O=c1c(Br)cn(C2OC(CO)C(O)C2O)c(=O)n1-c1cncnc1

MAR-TRE-85681e92-2
0.189

View
O=c1c(I)cn(C2CC(O)C(CO)O2)c(=O)n1-c1cncnc1

MAR-TRE-85681e92-7
0.189

View
O=c1c(F)cn(C2CCC(CO)O2)c(=O)n1-c1cncnc1

MAR-TRE-85681e92-19
0.189

View
C[C@H](C(=O)Nc1ccc(N)nc1)N1C(=O)[C@@H]2[C@@H]3CC[C@H](O3)[C@@H]2C1=O

MAR-TRE-7f7bb9f0-11
0.189

View
O=c1c(I)cn(C2OC(CO)C(O)C2O)c(=O)n1-c1cncnc1

MAR-TRE-85681e92-3
0.189

View
O=c1c(F)cn(C2OC(CO)C(O)C2O)c(=O)n1-c1c[nH]nc1CCl

MAR-TRE-423310b6-2
0.188

View
Cc1cn(C2CC(O)C(CO)O2)c(=O)n(-c2cncnc2)c1=O

MAR-TRE-85681e92-15
0.187

View
O=c1c(Br)cn(C2CC(O)C(CO)O2)c(=O)n1-c1cncnc1

MAR-TRE-85681e92-4
0.187

View
O=c1c(Cl)cn(C2CC(O)C(CO)O2)c(=O)n1-c1cncnc1

MAR-TRE-85681e92-5
0.187

View
Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@H](CO)C3)c2n1

MAR-TRE-fffca54f-26
0.185

View
CC(C)C(=O)OC[C@H]1O[C@@H](n2cc/c(=N/O)[nH]c2=O)[C@H](O)[C@@H]1O

MAT-POS-932d1078-7
0.185

View
O=c1[nH]c(=O)n(C2CC(O)C(COc3csc(CCl)n3)O2)cc1F

MAR-TRE-36bf7dba-13
0.184

View
Cc1cn(C2CC(F)C(CO)O2)c(=O)n(-c2cncnc2)c1=O

MAR-TRE-85681e92-11
0.183

View
N#C[C@@H]1[C@H](O)[C@@H](n2ccc3cc(-c4ccccc4)ccc32)O[C@H]1CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O

ASH-IND-65ab4b99-2
0.182

View
O=C(CCl)N1CC2CC1C(c1ccc(F)cc1)O2

MAK-UNK-3f402c2b-10
0.181

View
O=C(Nc1ccc(N2CCCC2=O)cn1)C1CCNCC1

MAR-TRE-7f7bb9f0-54
0.180

View
Nc1ccc(NC(=O)CN2C(=O)[C@@H]3[C@@H]4CC[C@H](O4)[C@@H]3C2=O)cn1

MAR-TRE-67513f76-3
0.180

View
C#C[C@]1(F)[C@@H](n2ccc3cc(-c4ccccc4)ccc32)O[C@@](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)(c2cc3c(N)cccc3o2)[C@H]1C#N

ASH-IND-65ab4b99-10
0.179

View
O=c1[nH]c(Nc2cncnc2)nc2c1ncn2C1CC(O)C(CO)O1

MAR-TRE-85681e92-31
0.178

View
Cc1ccnc(SCC(=O)Nc2sccc2C#N)n1

MAR-TRE-a3327163-20
0.178

View
Cn1ccn(-c2nc3c(ncn3C3CC(O)C(CO)O3)c(=O)[nH]2)c1=[Au+]Cl

MAR-TRE-4f39ef4a-42
0.178

View
Cc1cn(C2C=CC(CO)O2)c(=O)[nH]c1=O

MAR-TRE-ebcc4ad6-37
0.177

View
Cc1cn(C2OC(CO)C(O)C2O)c(=O)n(-c2c[nH]nc2CCl)c1=O

MAR-TRE-423310b6-3
0.177

View
O=c1[nH]c(=O)n(C2OC(COc3csc(CCl)n3)C(O)C2O)cc1F

MAR-TRE-36bf7dba-61
0.176

View
OCC1OS234(O)OC5C2[SH](C(O)C(O)C5(O)S3)C4C(O)C1O

BUT-SEX-9e782cc8-3
0.176

View
Nc1ccc(NC(=O)Cc2csc(N3CCCC3=O)n2)cn1

MAR-TRE-67513f76-35
0.175

View
O=c1c(I)cn(C2OC(CO)C(O)C2O)c(=O)n1-c1c[nH]nc1CCl

MAR-TRE-423310b6-4
0.175

View
Nc1ncncc1CNC(=O)Nc1ccccc1OCCn1ccnc1

BAR-COM-4e090d3a-5
0.175

View
O=c1[nH]c(=O)n(C2CC(O)C(COc3csc(CCl)n3)O2)cc1Cl

MAR-TRE-36bf7dba-77
0.175

View
Nc1ccc(NC(=O)CCN2C(=O)[C@@H]3[C@@H]4CC[C@H](O4)[C@@H]3C2=O)cn1

MAR-TRE-7f7bb9f0-14
0.174

View
C[C@@H](CNC(=O)NCc1ccccc1-n1ccnc1)c1ccc(F)cc1

AAR-UNI-c25c2f1e-84
0.173

View
O=c1c(Br)cn(C2OC(CO)C(O)C2O)c(=O)n1-c1c[nH]nc1CCl

MAR-TRE-423310b6-5
0.173

View
NC(=O)c1nc(O)c2ccc(Cl)n2n1

MAN-SYN-45e45961-10
0.173

View
O=c1[nH]cnc2c1ncn2[C@@H]1CC[C@H](CO)O1

MAR-TRE-fffca54f-48
0.172

View
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C[C@H]1O

SAM-NON-00e80a91-1
0.172

View
O=c1[nH]cnc2c1ncn2C1CCC(CO)O1

MAR-TRE-ebcc4ad6-13
0.172

View
O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12

SAL-UNI-60119594-9
0.171

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NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1-n1ccnc1

AAR-UNI-c25c2f1e-10
0.170

View
OCC1OC(O)CC(O)C1O

MAR-TRE-ebcc4ad6-31
0.169

View
Nc1ccc(NC(=O)CCCN2C(=O)CNC2=O)cn1

MAR-TRE-7f7bb9f0-45
0.169

View
C[C@]12CCC(=O)N1[C@@H](C(=O)Nc1ccc(N)nc1)CS2

MAR-TRE-67513f76-31
0.168

View
N#C[C@H]1[C@H](O)[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O[C@@H]1n1ccc2cc(-c3ccccc3)ccc21

ASH-IND-65ab4b99-7
0.168

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Discussion:

Contributor: manuel milla, UBA - Thu, 18 Jun 2020 20:42:33 +0000