Molecule: SHA-THE-408e7524-20

SHA-THE-408e7524-20 View Submission

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

Check Availability on Manifold

Molecular Properties
SMILES:	`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`
MW:	783.11
Fraction sp3:	0.67
HBA:	19
HBD:	10
Rotatable Bonds:	19
TPSA:	366.79
cLogP:	-1.39
Covalent Warhead:	✗
Covalent Fragment:	✗

gte_2_free_phos

Aliphatic long chain

phosphor

sulfur oxygen single bond

Acid anhydrides and analogues

Phosphoric anhydrides

aniline

alkyl esters of S or P

S/PO3 groups

di/triphosphate

Long aliphatic chain

Phosphoric acid

Phosphoric ester

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
0.860

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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)CCC(=O)O

SHA-THE-408e7524-21
0.846

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
0.839

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
0.832

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
0.806

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SAM-NON-00e80a91-1
0.317

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

LUK-UNK-02ef1050-1
0.299

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

MAR-TRE-fffca54f-46
0.296

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MAR-TRE-85681e92-44
0.254

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CC(C(=O)Nc1cccc2nccnc12)n1cnc2c(N)ncnc21

WIL-UNI-2a57d06c-48
0.236

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

MAR-TRE-fffca54f-15
0.231

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

MAR-TRE-fffca54f-23
0.222

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

MAR-TRE-4f39ef4a-85
0.221

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MAR-TRE-36bf7dba-11
0.221

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MAR-TRE-2fd8122f-61
0.217

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CC(NP(=O)(O)OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(O)C1O)C(=O)OCC(c1ccccc1)c1ccccc1

LUK-THE-533040b5-1
0.212

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

MAR-TRE-fffca54f-11
0.211

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MAR-TRE-ebcc4ad6-4
0.211

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MAR-TRE-85681e92-1
0.208

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

MAR-UCB-195bc32d-51
0.207

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O=C(O)c1cccc(C(=O)CC[C@H]2O[C@@H](n3cnc4c(=O)[nH]cnc43)[C@H](O)[C@@H]2O)c1

JUR-SOU-0920801e-3
0.206

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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
0.203

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MAR-TRE-36bf7dba-39
0.196

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MAR-TRE-85681e92-54
0.194

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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](C2=CC(=O)NC2=O)[C@H]1c1n[nH]c(Cc2coc(-c3ccccc3)n2)n1

ASH-IND-65ab4b99-13
0.193

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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
0.193

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CCC(CC)COC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1

MAT-POS-932d1078-6
0.192

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CCC(CC)COC(=O)C(C)NP(=O)(OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(O)C1O)Oc1ccccc1

VIK-UNK-2b2cc3cc-1
0.192

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Cn1ccn(-c2ncnc3c2ncn3C2CC(O)C(CO)O2)c1=[Au+]Cl

MAR-TRE-4f39ef4a-4
0.192

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

MAK-UNK-9955b1f3-7
0.192

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CC1OC(CN2CCN(C(=O)CCl)CC2)C(O)C1OCCCNc1ccc(C#N)cn1

MAK-UNK-af83ef51-25
0.186

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MAR-TRE-e82e6c98-92
0.186

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O=C(COC(C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1)NC1CC1

MAT-POS-de59a476-6
0.186

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

MAR-TRE-fffca54f-41
0.186

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

MAR-TRE-4f39ef4a-77
0.185

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

MAR-TRE-85681e92-31
0.185

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CCn1ncc2c(NC3CCOCC3)c(CNC(=O)c3cncnc3)c(C)nc21

MAR-TRE-e82e6c98-42
0.185

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

MAR-TRE-fffca54f-26
0.182

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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)[C@H]1C#N

ASH-IND-65ab4b99-8
0.181

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CN1CCN(CCC(=O)Nc2cccnc2CNC(=O)NC2CC2)CC1

SIM-DEM-2843056b-3
0.181

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

MAK-UNK-194150d3-9
0.181

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O=C(CCCN1C(=O)CSc2ncccc21)NCc1cccc(Cl)c1

MAR-TRE-4b834d9a-66
0.181

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C[C@@]1(F)/C(=C2/CC(c3nn[nH]n3)=NC2=O)O[C@@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@H]1C#N

ASH-IND-65ab4b99-4
0.180

View

Cc1cc([C@H]2O[C@@](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)(c3cc4c5c(ccc4o3)CNCC5)[C@@H](O)[C@]2(F)C#N)cc2ccccc12

ASH-IND-65ab4b99-12
0.180

View

CC(C)CC(COC[C@H]1CC[C@@H](CNC(=O)c2ccn(C)n2)O1)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)O)[C@@H](C)O

PAU-UNI-6d15a9f5-7
0.180

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CS(=O)(=O)N1CC(C(=O)Nc2cncc3ccccc23)C2C3CCC(O3)C2C1

ALP-POS-347519b5-3
0.179

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MAR-TRE-85681e92-32
0.179

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CC(C)CC(COC[C@H]1CC[C@@H](CNC(=O)c2ccn(C)n2)O1)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(N)=O)C(=O)O)[C@@H](C)O

PAU-UNI-6d15a9f5-6
0.179

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JAN-GHE-fd8d85a5-11
0.179

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

MAR-TRE-4f39ef4a-64
0.178

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MAR-TRE-7f7bb9f0-82
0.178

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SIM-DEM-2843056b-1
0.178

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

MAR-TRE-4f39ef4a-42
0.177

View

O=C(CCNC(=O)C(F)(F)F)COc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12

KAD-UNI-877d7bed-14
0.177

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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
0.177

View

CC(=O)OCC(COC(C)=O)COC(=O)C(C)NP(=O)(OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(O)C1O)Oc1ccccc1

LUK-UNK-e7d6e252-1
0.176

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

MAR-TRE-fffca54f-22
0.176

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

MAR-TRE-fffca54f-24
0.176

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CC(C)(C)OC(=O)N1CCC(NC(=O)C(c2cccnc2)N(C(=O)c2cocn2)c2ccc(C(C)(C)C)cc2)C1

ALP-POS-88a7a97e-25
0.175

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CO[C@@]1(C(=O)Nc2cnc(N)c3ncsc23)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-3
0.175

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CCCCCCCCCCCOC(=O)C(C)NP(=O)(OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(O)C1O)Oc1ccccc1

LUK-UNK-3fbaf2c5-1
0.175

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MAR-TRE-85681e92-14
0.175

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O=C(Nc1cncc2ccccc12)[C@]1(OCCOCCn2cc(NC3CC3)cn2)CCOc2ccc(Cl)cc21

ED_-GRI-5b13fbe2-75
0.173

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MAR-TRE-e82e6c98-67
0.172

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Cc1ccn(-c2cc(NCCNC(=O)Cc3ccc(F)cc3)ncn2)n1

MAR-TRE-f5c2d31c-24
0.172

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MAR-TRE-c317dd82-32
0.172

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CNCCO[C@H](C(=O)N[C@@H]1CCCNC1)c1cc(F)ccc1NC

JOH-IMS-0780e8d1-3
0.171

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CN1CCN(C(=O)COCSCC2OC(c3ccsc3)C(O)C2O)CC1

MAK-UNK-acefcb18-14
0.171

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C#Cc1ncnc2c1nc(C1CCCN(C(=O)CCl)C1)n2CC(=O)CN1C=C(N)C=NC1

SEL-UNI-49ab05bd-7
0.171

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CC(C)(C)NC(=O)CN1CCC(CNC(=O)c2cncnc2)CC1

MAR-TRE-c317dd82-6
0.170

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MAR-TRE-3e4e6814-58
0.170

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AAR-UNI-c25c2f1e-76
0.170

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MAR-TRE-fd17a9b8-96
0.170

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CN1CCN(CCC(=O)Nc2cccnc2CNC(=O)NC2CCCC2)CC1

SIM-DEM-2843056b-6
0.170

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CC(N)(CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1cn(CC2CC2)nn1

ED_-GRI-5b13fbe2-52
0.169

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MAR-TRE-74c6519b-98
0.169

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O=C(Cn1c(=O)n(C2CCCC2)c2ncccc21)NCc1ccco1

MAR-TRE-3e4e6814-33
0.169

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O=C(Cn1c(=O)c2cc(C3CC3)nn2c2ncccc21)NCc1cccs1

MAR-TRE-b77b7921-26
0.169

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CC1OC(n2c(NC3CCCCC3)ccnc2=O)C(Nc2cncnc2)C1O

MAK-UNK-f2409524-12
0.168

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CCNc1ccc(C2OC(O)C(NCN3CCN(C(=O)CCl)CC3)C(O)C2O)cn1

MAK-UNK-af83ef51-30
0.168

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NC(CCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1cn(CC2CC2)nn1

ED_-GRI-5b13fbe2-36
0.168

View

MAK-UNK-f2409524-14
0.167

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CCOC(=O)COc1cccc2c(=O)n(Cc3ccc(C(=O)OC)cc3)cnc12

MAR-LAB-ff9967db-34
0.167

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

MAR-TRE-7f7bb9f0-14
0.167

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MAR-TRE-3e4e6814-97
0.167

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CC(=O)N1CCN(C(=O)COc2cc(Cl)cc3c2OCCC3C(=O)Nc2cncc3ccccc23)CC1

KAD-UNI-877d7bed-8
0.167

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CS(=O)(=O)N1CCCC(NCc2ccc(Cl)cc2CC(=O)Nc2cncc3ccccc23)C1

MIC-UNK-06e5f114-3
0.166

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Cc1cc(NC(=O)c2cc3n(n2)C(C(F)(F)F)CC(c2ccco2)N3)no1

DAV-UNK-07f953a2-6
0.166

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CN1CCN(CCC(=O)Nc2ccncc2CNC(=O)NC2CC2)CC1

SIM-DEM-2843056b-4
0.166

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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
0.166

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MAR-TRE-3724962b-11
0.166

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COc1ccccc1CNC(=O)Cn1c(=O)c2cc(C3CC3)nn2c2ncccc21

MAR-TRE-b77b7921-19
0.165

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MAR-TRE-9c797165-64
0.165

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COCCn1c(=O)n([C@H]2CCCN(C(=O)NC(C)(C)C)C2)c2ncccc21

MAR-TRE-9c797165-97
0.165

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MAR-TRE-3e4e6814-84
0.164

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CC(C)(O)C1CCN(C(=O)COc2cc(Cl)cc3c2OCCC3C(=O)Nc2cncc3ccccc23)C1

KAD-UNI-877d7bed-11
0.164

View

N#CC1(NC(=O)COc2cc(Cl)cc3c2OCCC3C(=O)Nc2cncc3ccccc23)CCC1

KAD-UNI-877d7bed-17
0.164

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C=CC(=O)NC(=O)[C@H]1CCC[C@H]1c1cscc1Nc1cc(NCCOC)ncc1C#N

BEN-VAN-d2b455e2-10
0.164

View

O=C(CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)NC1CC1

CHO-MSK-5891c1ff-8
0.164

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CC(=O)OC[C@@H]1O[C@@H](n2nc(N3C(=O)c4ccccc4C3=O)c3ccccc32)[C@@H](OC(C)=O)[C@H]1OC(C)=O

TER-UNK-b9d4d16f-7
0.164

View

Discussion:

Contributor: Shayma Elatawneh, The Hebrew University of Jerusalem - Sun, 03 Oct 2021 21:43:49 +0000

Molecule Details

SHA-THE-408e7524-20 View Submission

Alerts 13

Inspired By 0

Inspiration For 0

Similar Molecules: Submitted by Others 100

Discussion: