Molecule: ZHA-UNK-6154d07a-7

ZHA-UNK-6154d07a-7 View Submission

CC(=O)OC1CCC2(C)C(CCC3(C)C2CCC2C(C4(C)CCC(O)C(C)(C)O4)CCC23C)C1(C)C

Check Availability on Manifold

Molecular Properties
SMILES:	`CC(=O)OC1CCC2(C)C(CCC3(C)C2CCC2C(C4(C)CCC(O)C(C)(C)O4)CCC23C)C1(C)C`
MW:	502.4
Fraction sp3:	0.97
HBA:	4
HBD:	1
Rotatable Bonds:	2
TPSA:	55.76
cLogP:	7.31
Covalent Warhead:	✗
Covalent Fragment:	✗

Carboxylic acid esters

Ester

ZHA-UNK-d0478d18-1

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CC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(C)CCC23C)C1(C)C

ZHA-UNK-6154d07a-8
0.349

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CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C

SAL-UNI-60119594-4
0.240

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COC(=O)C12CCC3(C)C4CC(C)(CC3C1=CC(=O)C1C3(C)CCC(O)C(C)(C)C3CCC12C)C(=O)O4

ZHA-UNK-6154d07a-11
0.220

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CC(C)=CCCC(C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C

SHA-THE-408e7524-11
0.206

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CC(C)C(C)/C=C/C(C)C1CCC2C1(C)CCC1C23C=CC2(CC(O)CCC12C)OO3

ZHA-UNK-6154d07a-2
0.202

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CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1

ZHA-UNK-6154d07a-1
0.198

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CC1(C)CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1

ZHA-UNK-6154d07a-6
0.195

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CC(=O)O[C@@H]1OC[C@H]2C=C(C3(C)CCCCC3)CC[C@H]21

KEN-BAY-1e910e25-1
0.181

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CC(=O)O[C@@H]1O[C@H](OC(C)=O)[C@H]2C=C([C@]3(C)CCCC(C)(C)C3)CC[C@@H]12

KEN-BAY-d8ca960f-1
0.180

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KEN-UNK-444762e5-1
0.180

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CC(=O)O[C@H]1OC[C@@H]2C=C([C@@]3(C)CCCC(C)(C)C3)CC[C@@H]21

KEN-BAY-a5d2a46d-1
0.173

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C/C=C(/C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@@]2(CO)[C@@H](CC1(C)C)C1=CC[C@@H]3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O

PRA-UNK-5c19590f-1
0.173

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C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@]5(C)[C@H]6CC[C@]7(C)[C@@H](C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O

TAL-GIT-145584f9-1
0.171

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C[C@@H]1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)C(=O)NC3=O

BRU-UNI-248b30bc-33
0.171

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$C/C=C1\C(C2(C)CCCC(C)(C)C2)=CCC2C1[C@@H](OC(C)=O)O[C@H]2OC(C)=O$

MAR-UNI-c84db004-10
0.165

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$C[C@H]1C[C@]2(OC(=O)/C=C/c3ccccc3)C(=O)/C(CO)=C\[C@@H]3[C@H](CC[C@@]4(C)O[C@@H]4[C@H]2[C@H]1O)C3(C)C$

BRU-UNI-248b30bc-32
0.163

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CC12CCC(O)CC1(O)CCC1C2CCC2(C)C(c3ccc(=O)oc3)CCC12O

ZHA-UNK-6154d07a-13
0.160

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CC(=O)O[C@@H]1OC2OC(=O)[C@H](C)C3=C([C@@]4(C)CCCC(C)(C)C4)CCC1C32

MAR-UNI-c84db004-1
0.158

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COc1cc(Cl)cc2c1OCC(C)(C)[C@@]2(C)C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-27
0.157

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CC(C)=CCCC1(C)CCC2(C)C3CCC4(C)C(C)C(=O)CCC4C3(C)CCC2(C)C1

ZHA-UNK-6154d07a-15
0.157

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CC1=C2CC[C@H]3[C@@](C)(CC[C@@]4(C)[C@@H]5C[C@@H](C)C(=O)[C@@H](O)[C@]5(C)CC[C@]34C)[C@@H]2C[C@H](O)C1=O

BRU-UNI-248b30bc-42
0.157

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C[C@]1(C(=O)Nc2cncc3ccccc23)CCNc2cc(Cl)c(Cl)cc21

MAT-POS-c74bc7b3-2
0.156

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MAT-POS-c74bc7b3-1
0.156

View

O=C(Nc1cncc2ccccc12)[C@@]1(OCC2CCS(=O)(=O)C2)CCOc2ccc(Cl)cc21

MIC-UNK-d58dbb53-3
0.155

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CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O

ZHA-UNK-6154d07a-9
0.153

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KEN-BAY-d83a0d65-1
0.153

View

KEN-BAY-2a84be4b-1
0.153

View

CC(=O)N(C)CCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

PET-UNK-0cc03aae-2
0.152

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C[C@H]1C(=O)CC[C@H]2[C@]3(C)CC[C@@]4(C)[C@@H]5CC(C)(C)CC[C@]5(C)CC[C@]4(C)[C@H]3CC[C@@]21C

MIC-FED-19b1f86d-1
0.152

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

ED_-GRI-5b13fbe2-52
0.151

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CN(CCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)CC(F)(F)C(N)=O

ED_-GRI-5b13fbe2-34
0.151

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O=C(Nc1cncc2ccccc12)[C@]1(OCC2CC2)CCOc2ccc(Cl)cc21

MIC-UNK-5d22d78d-1
0.150

View

CO[C@@]1(C(=O)Nc2cncc3c2CC[C@@H]3O)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-27
0.150

View

C[C@@]1(C(=O)N2CCCc3c(N)cncc32)CCOc2ccc(Cl)cc21

DAR-DIA-5a24bef0-3
0.150

View

CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@H]1CC(=O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@H](C3=C[C@@H](O)OC3=O)OC(=O)[C@H]3O[C@]321

BRU-UNI-248b30bc-3
0.149

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CC1(C)CC[C@]2(C(=O)O)CC=C3[C@@](C)(CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](OC(=O)c5ccc(O)cc5)C[C@@H](O)[C@@]34C)[C@@H]2C1

PRA-UNK-2c426785-1
0.148

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O=C(Nc1cncc2ccccc12)C1(OCCC(F)(F)F)CCOc2ccc(Cl)cc21

MIC-UNK-ddc6ad53-3
0.148

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O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CC[C@@H](O)[C@H](CO)C1

EDJ-MED-d203f206-40
0.148

View

C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C)C(C)C

MIC-FED-19b1f86d-2
0.148

View

COC1(C(=O)Nc2cnc(N)cc2C)CCOc2ccc(Cl)cc21

ALP-POS-5de921e7-5
0.148

View

CC(C)=CCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MIC-UNK-5d22d78d-2
0.147

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O=C(Nc1cncc2ccccc12)[C@]1(OCC2COC2)CCOc2ccc(Cl)cc21

PET-UNK-d9de6a0b-1
0.147

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CC(=O)NCCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

PET-UNK-0cc03aae-1
0.147

View

CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

DAR-DIA-6a508060-10
0.146

View

CC1(C)COc2ccc(Cl)cc2[C@]1(C)C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-30
0.146

View

EDJ-MED-e4b030d8-13
0.146

View

BEN-DND-a7517465-4
0.146

View

MAT-POS-8e4737f4-1
0.146

View

CC1(C)OC(=O)C=CC2(C)C1CC(=O)C1(C)C2CCC2(C)C(c3ccoc3)OC(=O)C3OC321

ZHA-UNK-6154d07a-17
0.146

View

O=C(Nc1cncc2ccccc12)[C@]1(OCC2CCCC2)CCOc2ccc(Cl)cc21

MIC-UNK-5d22d78d-4
0.146

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Cc1c(CN)nnn1CC(F)(F)CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

ED_-GRI-5b13fbe2-44
0.146

View

$CC(C)(CNC1CCC2(CC1)OOC1(/C=C\C=C/C=C\C1)O2)NC(=O)O$

LH_-UNK-b5bf7f01-1
0.145

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CC(C)=CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C

MIC-FED-19b1f86d-3
0.145

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CO[C@@]1(C(=O)Nc2c(C(F)F)ncc3ccccc23)CCOc2ccc(Cl)cc21

JOH-UNI-99d163e5-8
0.145

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O=C(Nc1cncc2ccccc12)[C@]1(OCC2CS(=O)(=O)C2)CCOc2ccc(Cl)cc21

PET-UNK-d9de6a0b-2
0.145

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CN(CCN)CCOCCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

ED_-GRI-5b13fbe2-15
0.145

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O=C(Nc1cncc2ccccc12)C1(OCC(F)(F)F)CCOc2ccc(Cl)cc21

MIC-UNK-ddc6ad53-1
0.144

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O=C(Nc1cncc2ccccc12)[C@]1(OCCOC2CC2)CCOc2ccc(Cl)cc21

PET-UNK-3bb57da2-4
0.144

View

O=C(O)C1CCN(C(=O)CO[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1

EDG-MED-4c68219f-18
0.144

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COC1CC(OC2C(O)CC(OC3C(C)OC(OC4CCC5(C)C(=CC(O)C6C(=O)OC7COC8(C)OC=C(CCC65)C78)C4)CC3OC)OC2C)OC(C)C1O

ZHA-UNK-6154d07a-19
0.144

View

COC1(C(=O)Nc2cncc3ccccc23)CCNc2cc(Cl)c(Cl)cc21

EDJ-MED-4f704dc9-1
0.143

View

O=C(Nc1cncc2ccccc12)[C@@]1(OC2CCS(=O)(=O)C2)CCOc2ccc(Cl)cc21

MIC-UNK-d58dbb53-2
0.143

View

CO[C@@]1(C(=O)Nc2[nH]nc3c2CCCC3)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-37
0.143

View

$CC1=C[C@@H]2O[C@H]3C[C@@H]4OC(=O)/C=C\CC[C@@]5([C@H](C)O)OCC[C@@]6(O[C@@H]6C(=O)OC[C@]2(CC1)[C@@]4(C)[C@]31CO1)[C@H]5O$

BRU-UNI-248b30bc-21
0.143

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MIC-UNK-ea4eb352-7
0.143

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C[C@@]1(C(=O)N2CCCc3c(N)cncc32)COc2ccc(Cl)cc21

DAR-DIA-5a24bef0-6
0.143

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DAR-DIA-5a24bef0-9
0.143

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

CHO-MSK-5891c1ff-8
0.143

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COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](c4ccoc4)C[C@H]3O[C@@H]2[C@@H]2OC[C@]3(C)[C@H](O)C[C@H](OC(=O)/C=C/c4ccccc4)[C@@]1(C)[C@@H]23

BRU-UNI-248b30bc-39
0.142

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CN(C1CCN(C(=O)C[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1)S(C)(=O)=O

ALP-UNI-76695c4f-8
0.142

View

ALP-UNI-3496895b-9
0.142

View

KAD-UNI-8a629cb0-17
0.142

View

KAD-UNI-80f122c8-5
0.142

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ALP-UNI-8e43a71e-9
0.142

View

O=C(Nc1cncc2ccccc12)[C@@]1(OCC2CCCS2(=O)=O)CCOc2ccc(Cl)cc21

MIC-UNK-d58dbb53-1
0.142

View

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

PET-UNK-3bb57da2-1
0.142

View

COC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-0e5afe9d-3
0.142

View

PET-UNK-29afea89-2
0.142

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EDJ-MED-d08626de-2
0.142

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C[C@@H]1COc2ccc(Cl)cc2[C@]1(C)C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-29
0.142

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DAR-DIA-0d514e7d-28
0.142

View

EDJ-MED-d08626de-1
0.142

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CO[C@@]1(C(=O)NC2=CS(=O)(=O)c3cc(N)ccc32)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-42
0.142

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CN(CCO)C1CCN(C(=O)CC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1

EDG-MED-ba1ac7b9-28
0.141

View

CC1(C(=O)Nc2cncc3ccccc23)CN(CC2CCS(=O)(=O)CC2)S(=O)(=O)c2ccc(Cl)cc21

MAT-POS-c88128cb-10
0.141

View

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

EDG-MED-4c68219f-7
0.141

View

O=C(Nc1cncc2ccccc12)[C@]1(OCc2ncc[nH]2)CCOc2ccc(Cl)cc21

EDG-MED-4c68219f-17
0.141

View

CC(C)(O)CC[C@H]1OC(C)(C)O[C@]1(C)[C@@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@H]5OC(C)(C)O[C@H]5C[C@]4(C)[C@H]3CC[C@]12C

BRU-UNI-248b30bc-53
0.141

View

CO[C@@]1(C(=O)Nc2[nH]nc3c2CCCCC3)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-33
0.141

View

C[C@@H]1[C@@]2(CC[C@@H](C)CO2)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]21O

ASA-WEI-839d033f-1
0.141

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C[C@@]1(C(=O)N2CCCc3c(N)cncc32)CCNc2ccc(Cl)cc21

DAR-DIA-5a24bef0-4
0.141

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C[C@]1(C(=O)Nc2nncn2C2CC2)CCOc2ccc(Cl)cc21

EDG-MED-fe7487f8-6
0.140

View

BRU-THA-a358fbdd-4
0.140

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MIK-NEW-9ae4bfeb-1
0.140

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CC1OC(OC2C(CO)OC(OCC3OC(OC4CCC5(C)C(CCC6(C)C5C=CC57OCC8(CCC(C)(C)CC85)C(O)CC67C)C4(C)CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O

ZHA-UNK-6154d07a-18
0.140

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CS(=O)(=O)CC1CCN(C(=O)CC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1

ALP-POS-67d5babe-4
0.140

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CN(CCC#N)CC(F)(F)C(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-90036822-92
0.140

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O=C(CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)[C@H]1COCCO1

CHO-MSK-5891c1ff-2
0.140

View

O=C(Nc1cncc2ccccc12)[C@]1(OC2CCOCC2)CCOc2ccc(Cl)cc21

EDJ-MED-28ec730d-3
0.140

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CO[C@@]1(C(=O)Nc2[nH]nc3c2[C@H](C)CC3)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-39
0.140

View

Discussion:

Contributor: zhangxin - Fri, 19 Mar 2021 08:25:13 +0000

Molecule Details

ZHA-UNK-6154d07a-7 View Submission

Alerts 2

Inspired By 1

Inspiration For 0

Similar Molecules: Submitted by Others 100

Discussion: