Molecule Details

JUR-SOU-0920801e-3 View Submission
O=C(O)c1cccc(C(=O)CC[C@H]2O[C@@H](n3cnc4c(=O)[nH]cnc43)[C@H](O)[C@@H]2O)c1
Molecular Properties
SMILES:
O=C(O)c1cccc(C(=O)CC[C@H]2O[C@@H](n3cnc4c(=O)[nH]cnc43)[C@H](O)[C@@H]2O)c1
MW: 414.12
Fraction sp3: 0.32
HBA: 9
HBD: 4
Rotatable Bonds: 6
TPSA: 167.63
cLogP: 0.1
Covalent Warhead: ✗
Covalent Fragment: ✗

Ketone

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

MAR-TRE-ebcc4ad6-4
0.548

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

MAR-TRE-fffca54f-11
0.548

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

MAR-TRE-fffca54f-48
0.337

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O=c1[nH]cnc2c1ncn2C1CCC(CO)O1

MAR-TRE-ebcc4ad6-13
0.337

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OC1C(CI)OC(n2cnc3c(Nc4cncnc4)ncnc32)C1O

MAR-TRE-85681e92-44
0.279

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O=c1[nH]c(C2CCCCC2)nc2c1ncn2C1OC(CNCCc2ccccc2)C(O)C1F

MAK-UNK-194150d3-9
0.269

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Cn1ccn(-c2ncnc3c2ncn3C2OC(CO)C(O)C2O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-85
0.259

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Cc1ccc2c(c1)ncn2C1OC(COP(=O)(O)O)C(O)C1O

MAR-UCB-195bc32d-51
0.255

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

MAR-TRE-fffca54f-41
0.250

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Cn1ccn(-c2nc(Cl)nc3c2ncn3C2OC(CO)C(O)C2O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-77
0.244

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

MAR-TRE-fffca54f-22
0.242

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

MAR-TRE-fffca54f-24
0.242

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

MAR-TRE-fffca54f-15
0.241

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CCCCC1CC(C(=O)O)[C@H](n2cnc3c(N)ncnc32)O1

LUK-UNK-02ef1050-1
0.233

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

MAR-TRE-fffca54f-36
0.230

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

MAR-TRE-423310b6-2
0.222

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

MAR-TRE-423310b6-5
0.220

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O=C(O)c1cccc(C(=O)c2nc(O)sc2CCl)c1

MAR-TRE-aca67d11-34
0.214

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

MAR-TRE-85681e92-31
0.213

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CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)O

SHA-THE-408e7524-18
0.212

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

MAR-TRE-85681e92-14
0.212

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

MAR-TRE-4f39ef4a-42
0.211

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

MAR-TRE-423310b6-1
0.210

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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
0.210

View
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC(=O)O

SHA-THE-408e7524-21
0.210

View
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@](C)(O)CC(=O)O

SHA-THE-408e7524-1
0.210

View
C[C@H](C(=O)O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O

SHA-THE-408e7524-19
0.209

View
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSO

SHA-THE-408e7524-20
0.206

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

MAR-TRE-85681e92-17
0.205

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

MAR-TRE-85681e92-2
0.204

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

MAR-TRE-85681e92-8
0.204

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

MAR-TRE-423310b6-3
0.203

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

SAM-NON-00e80a91-1
0.202

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

MAR-TRE-423310b6-4
0.202

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

KEI-TRE-fa9ada3e-17
0.200

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

MAR-TRE-ebcc4ad6-11
0.200

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

MAR-TRE-fffca54f-44
0.200

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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
0.200

View
O=C(O)Cn1cnc2c(=O)[nH]c(NC(=O)c3cncnc3)nc21

MAR-TRE-be9ff7d2-85
0.198

View
O=C(O)c1cccc(N(C(=O)Nc2cccnc2)c2ccccc2)c1

EMI-TUK-a58865cc-3
0.198

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

MAR-TRE-4f39ef4a-7
0.197

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

MAR-TRE-85681e92-32
0.197

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

MAR-TRE-85681e92-6
0.195

View
Cn1ccn(-c2ncnc3c2ncn3C2OC(CO)C3OC(C)(C)OC32)c1=[Au+]Cl

MAR-TRE-4f39ef4a-64
0.194

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

MAR-TRE-85681e92-21
0.193

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

MAR-TRE-85681e92-3
0.193

View
CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O

SHA-THE-408e7524-13
0.193

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

MAR-TRE-fffca54f-46
0.191

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

MAR-TRE-4f39ef4a-3
0.188

View
O=C(O)c1cccc(C(NC(=O)c2cncnc2)C(=O)O)c1

MAR-TRE-8190bb11-28
0.187

View
CCCN(C(C)=O)N(CC)C(=O)[C@H]1O[C@@H](N2C=CNc3c2nc[nH]c3=O)[C@H](C)[C@@H]1C(C)C

JAR-IMP-b007c7c2-15
0.187

View
O=C(O)c1cccc(NC(=O)[C@@H]2[C@H]3C[C@H]4OC(=O)[C@@H]2[C@H]4C3)c1

WEI-UNI-64684f14-4
0.186

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NC[C@H]1CC[C@@H](C(=O)Nc2cccnc2-n2cccn2)O1

MAR-TRE-67513f76-37
0.186

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2cc(C(=O)O)ccc12

MAT-POS-90fd5f68-38
0.186

View
O=C(CCCc1nc(O)oc1CCl)c1ccccc1

MAR-TRE-8a25d817-52
0.185

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

MAR-TRE-ebcc4ad6-28
0.185

View
Nc1ncnc2c1ncn2CC1CCC(C(=O)Nc2cccnc2)O1

MAR-TRE-2fd8122f-61
0.185

View
O=C(O)c1cc(Cl)c(=O)n(-c2c[nH]nc2CCl)c1

MAR-TRE-423310b6-66
0.183

View
O=C(O)c1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)O)c1

WEI-UNI-64684f14-1
0.183

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

MAR-TRE-85681e92-16
0.183

View
N#Cc1ccc(C2C(CC(=N)N)OC(n3cnc4cncnc43)C2O)cn1

MAK-UNK-9955b1f3-7
0.183

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

MAR-TRE-36bf7dba-61
0.183

View
CC(=O)N1CCc2c1[nH]c1ccc(OC3OC(C(=O)O)C(O)C(O)C3O)cc21

JOH-MEM-5e386bbd-5
0.181

View
O=C(Cc1cccc(Cl)c1)Nc1cn[nH]c(=O)c1C1CC1

MIC-UNK-d935700b-2
0.181

View
O=C(O)Cn1c(=O)c(=O)[nH]c2ncccc21

MAR-TRE-67513f76-26
0.181

View
O=C(Nc1cc2cc(C(=O)O)cnc2[nH]1)Nc1cc(O)ccc1C1CN(C(=O)CCl)Cc2ccc(O)cc21

JAN-LUN-04aedcc0-5
0.181

View
CN(C(=O)c1ccc2c(c1)CN(C(=O)CCl)CC2c1c[nH]cn1)c1c[nH]cn1

SAL-INS-1c7a5a55-4
0.180

View
O=C(Nc1cc2cc(C(=O)O)cnc2[nH]1)Nc1cc(O)ccc1C1CN(C(=O)CCl)Cc2ccccc21

JAN-LUN-04aedcc0-6
0.179

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

MAR-TRE-ebcc4ad6-16
0.179

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

MAR-TRE-fffca54f-57
0.179

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

MAK-UNK-5e88aa6a-3
0.179

View
CC(=O)CC1CCN(c2cccnc2)C(=O)N1c1cccnc1

EMI-TUK-b780fc43-1
0.179

View
CC(=O)CC1CCN(c2cccnc2)C(=O)N1c1cccnc1

EMI-TUK-6c6b371f-1
0.179

View
O=C(Nc1cncc2ccccc12)C1c2cc(Cl)ccc2CCN1Cc1ncn[nH]1

EDJ-MED-487c5e9f-1
0.179

View
CC(NC(=O)c1cc2n(n1)CCO2)(C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1

MAT-POS-e9e99895-5
0.179

View
CC(=O)N1CCN(CC(=O)c2cccc(CS(N)(=O)=O)c2)CC1

JAN-GHE-1d98ec1c-6
0.179

View
CC(=O)N1CCN(Cc2ccccc2)C2NC(=O)N(c3cccnc3)C21

NIM-UNI-36e12f95-2
0.177

View
C[C@H]1C[C@H](C(=O)Nc2ccc(N3CCCC3=O)cn2)CCN1

MAR-TRE-7f7bb9f0-31
0.176

View
O=C(Cc1cccc(Cl)c1)Nn1cn[nH]c1=O

JAN-GHE-5a013bed-4
0.176

View
O=C(Nc1cccc(O)c1)c1ccc2ncn(CCCN3C(=O)c4ccccc4C3=O)c2c1

MIZ-UNK-e844285e-1
0.176

View
CN(C(=O)c1ccc2c(c1)CN(C(=O)CCl)CC2c1ccccc1)c1c[nH]cn1

SAL-INS-1c7a5a55-2
0.176

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

MAR-TRE-fffca54f-23
0.175

View
O=C(O)c1ccc(Cn2c(=O)c(=O)[nH]c3cccnc32)cc1

MAR-TRE-74c6519b-23
0.175

View
O=C(CN1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12)NC1CC1

EDJ-MED-036ae2e9-6
0.175

View
O=C(NCc1cccc(C(=O)N2CCOCC2)c1)c1cnc2c(c1)c(=O)[nH]c(=O)n2Cc1ccccc1

IAN-BAS-647c7407-1
0.175

View
O=C(CCN1CCOCC1)Nc1cccnc1CNC(=O)NC1CC1

SIM-DEM-2843056b-1
0.175

View
O=C(O)CCC1=CC=NC2NC=C(NC(=O)Nc3cccc(O)c3)C12

JAN-LUN-8953ce76-5
0.175

View
O=C(O)CCC1=CC=NC2NC=C(NC(=O)Nc3cccc(O)c3)C12

JAN-LUN-3e0f9c09-7
0.175

View
O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)NC2CCC2)Cc2ccc(Cl)cc21

MAT-POS-5cd9ea36-3
0.174

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

MAR-TRE-ebcc4ad6-1
0.174

View
O=C(NC(Cc1ncc[nH]1)c1ccccc1)c1cncnc1

MAR-TRE-8190bb11-6
0.174

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

MAR-TRE-fffca54f-3
0.174

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

MAR-TRE-fffca54f-39
0.174

View
O=C1Nc2cnccc2C12CCN1Cc3cccc(c3)C2C1

SAD-SAT-7d5528d9-39
0.174

View
CC(C)N(C)C(=O)c1ccc2c(c1)CN(C(=O)CCl)CC2c1c[nH]cn1

SAL-INS-1c7a5a55-3
0.173

View
N#CCN1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

EDJ-MED-2791eece-1
0.173

View
CNC1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1

NIC-BIO-25446079-4
0.172

View
O=C(NCCN1CCc2c(Cl)cccc2C1=O)c1cncnc1

MAR-TRE-8190bb11-64
0.172

View
OCC1OC(n2cnc3c(Nc4cncnc4)ncnc32)CC1O

MAR-TRE-85681e92-1
0.172

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O=C1C(c2cccc(Cl)c2)N(CC2CCCCC2)CCN1c1cccnc1

ERI-UCB-ce40166b-22
0.172

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Discussion:

Contributor: Jurica Novak, South Ural State University - Wed, 25 Nov 2020 05:37:26 +0000