Molecule: HOL-KAN-bccba850-1

HOL-KAN-bccba850-1 View Submission

CC12C=CC(=O)C=C1CCC1(N)C2CCC2(C)C1CCC2(O)C(=O)CO

Check Availability on Manifold

Molecular Properties
SMILES:	`CC12C=CC(=O)C=C1CCC1(N)C2CCC2(C)C1CCC2(O)C(=O)CO`
MW:	359.466
Fraction sp3:	0.71
HBA:	5
HBD:	3
Rotatable Bonds:	2
TPSA:	100.62
cLogP:	1.6681
Covalent Warhead:	✗
Covalent Fragment:	✗

Activated double bonds (2)

Ketones

Filter44_michael_acceptor2

aliphatic ketone not ring and not di-carbonyl

Ketone

vinyl michael acceptor1

AAR-POS-d2a4d1df-12

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AAR-POS-d2a4d1df-9

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AAR-POS-d2a4d1df-11

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CC12C=CC(=O)C=C1CCC1(N)C2C(O)CC2(C)C1CCC2(O)C(=O)CO

HOL-KAN-bccba850-2
0.593

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C[C@@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@](O)(C(=O)CO)[C@]3(C)C[C@H](O)[C@H]12

MAR-TRE-fffca54f-29
0.293

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C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO

MAK-UNK-2f4e0e87-1
0.282

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CC(C)C(=O)OCC(=O)[C@@]12O[C@H](C3CCCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C

PRA-UNK-b610212c-1
0.256

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O=C1CCC(N2Cc3cc(CC(=O)Nc4cccnc4)ccc3C2=O)C(=O)N1

MAR-TRE-2fd8122f-3
0.198

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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
0.187

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CCN1C(=O)N[C@](C)(n2[nH]cc2CN2C(=O)[C@](NC(C)=O)(C3=C(C(C)=O)CC=C3)C3=C2C(C)C(C)=C3)C1=O

JAR-IMP-b007c7c2-14
0.179

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CC1CC(C)CN(C(=O)c2ccccc2NC(=O)NCc2ccoc2)C1

BAR-COM-4e090d3a-44
0.176

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MAR-TRE-0fda4e82-92
0.174

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COc1cc2c(cc1OC)CN1C(=O)N(CCCC(=O)N3CCC(C(N)=O)CC3)C(=O)[C@@H]1C2

MAR-TRE-e86a56b5-12
0.172

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CCOC(=O)/C=C/C(CC1CCNC1=O)OCC(CC(=O)CC(CN)NCc1coc(C)c1)c1c[nH]cn1

MAD-FNM-699002a3-1
0.167

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C[C@@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(CC(=O)NC2CCCC2)C1=O

MAR-TRE-e86a56b5-72
0.165

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O=C1CCC(N2Cc3ccc(CNC(=O)c4cncnc4)cc3C2=O)C(=O)N1

MAR-TRE-a9136c7b-4
0.165

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COc1cc2c(cc1OC)CN1C(=O)N(CCC(=O)N3CCC(C(N)=O)CC3)C(=O)[C@@H]1C2

MAR-TRE-e86a56b5-8
0.165

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C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=C(O)C(=O)C=C(OC)C1=O

MAR-UNI-c84db004-8
0.165

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CC(C)C1=C(O)C(=O)C2=C(CC[C@H]3C(C)(C)CCC[C@]23C)C1=O

MAR-UNI-c84db004-11
0.165

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

MAR-TRE-87acfbcc-25
0.165

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Cc1cc(CN(C(=O)NC2CC2)C(=O)C(C)c2cccc(Cl)c2)no1

TRY-UNI-9f475305-8
0.164

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COc1cc2c(cc1OC)CN1C(=O)N(CCCC(=O)O)C(=O)[C@@H]1C2

MAR-TRE-e86a56b5-89
0.163

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$C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)(C)O$

TIM-UNK-e02812d1-1
0.162

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CC(C)C(C)C1OC1C(C)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C

ZHA-UNK-6154d07a-4
0.162

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O=C1CCC(N2Cc3cc(CNC(=O)c4cncnc4)ccc3C2=O)C(=O)N1

MAR-TRE-a9136c7b-14
0.162

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C=C1C(C(C)CC/C=C(/C)C(=O)O)CCC2(C)C3=C(CC12)C1(C)CCC(=O)C(C)(C)C1CC3

ZHA-UNK-6154d07a-5
0.162

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$C=C1CCC(O)C/C1=C/C=C1\CCCC2(C)C1CCC2C(C)CCCC(C)(C)O$

TIM-UNK-da3ada48-1
0.162

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COc1cc2c(cc1OC)CN1C(=O)N(CCCC(=O)N3CCCC3)C(=O)[C@@H]1C2

MAR-TRE-e86a56b5-48
0.162

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CC1=NC2(CCN(C(=O)CN(C)Cc3ccncc3)CC2)C(=O)N1

MAR-TRE-c8530538-25
0.162

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NC(=O)[C@H]1CC[C@@H](CN(Cc2ccoc2)C2CC2)C1

LIZ-THE-8e85e675-1
0.162

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O=C1NC(=O)C(CCCC(O)C2CNC(Cc3cc(O)cc(O)c3)CC2CC2CCNC2)N1

VIT-UNK-525497ca-8
0.161

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Nc1ccc2c(c1)C(=O)N([C@H]1CCC(=O)N(CC(=O)N3CC[C@H]4COC[C@H]4C3)C1=O)C2

MEL-NAT-8c3652c8-7
0.161

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GIA-UNK-5ec6c2b8-3
0.161

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O=C1CCC(N2CC3C(NCCCCCC(=O)Nc4cncc(NC(=O)Cc5cccc(Cl)c5)c4)=CC=CC3C2=O)C(=O)N1

DAR-DIA-9e4459de-3
0.161

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COc1cc2c(cc1OC)CN1C(=O)N(CCCC(=O)NC3CC3)C(=O)[C@@H]1C2

MAR-TRE-e86a56b5-14
0.161

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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-UNK-444762e5-1
0.160

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KEN-BAY-d8ca960f-1
0.160

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CC(=O)N1CCN(Cc2cc(Cl)c3c(c2)CC(S(N)(=O)=O)CC3)CC1

HEI-REL-0c990a45-5
0.160

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COc1cc2c(cc1OC)CN1C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]1C2

MAR-TRE-e86a56b5-59
0.160

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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
0.159

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DAR-DIA-5a24bef0-8
0.159

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

MAR-TRE-67513f76-31
0.159

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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
0.159

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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
0.158

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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
0.158

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NC(=O)c1nc(F)cn(CC(=O)N2CCC(C(=O)N3CCCCC3)CC2)c1=O

JON-CHE-41f76505-1
0.157

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C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-98
0.156

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MAR-TRE-4b834d9a-62
0.155

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CC(C)C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCc1ccoc1

NJA-MAN-b8640440-4
0.155

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MAR-TRE-85681e92-23
0.155

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N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(NC(=O)C2CC2)nc1

MAR-TRE-f6f5f473-80
0.155

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CCC1CCC2(CC1)NC(=O)N(CC(=O)Nc1ccc(N)nc1)C2=O

MAR-TRE-04c86cea-44
0.155

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COc1cc2c(cc1OC)CN1C(=O)N(CCC(=O)N3CCCC3)C(=O)[C@@H]1C2

MAR-TRE-e86a56b5-10
0.155

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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
0.154

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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
0.154

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NC(=O)C(=O)N1CCCC(N(CC2CCCCC2)C2CCC(O)CC2)C1

WAR-XCH-72a8c209-12
0.154

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COc1cc2c(cc1OC)CN1C(=O)N(CCC(=O)NCc3ccncc3)C(=O)[C@@H]1C2

MAR-TRE-e86a56b5-17
0.154

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O=C1CCC(N2C(=O)C3C=CC=C(NCCCCCC(=O)Nc4cncc(NC(=O)Cc5cccc(Cl)c5)c4)C3C2=O)C(=O)N1

DAR-DIA-9e4459de-8
0.154

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Cc1ccc(CCC(=O)N2CCC3C(CCC(=O)N3C3CC3)C2)o1

NJA-MAN-b8640440-1
0.153

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NJA-MAN-b9fb953f-10
0.153

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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(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)Nc1cccnc1Cl)C2=O

MAR-TRE-f6f5f473-30
0.152

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CC1=CC(C(F)(F)F)=NC2C1C(N)=NN2C(=O)Cc1cccc(Cl)c1

ALP-POS-6495d03e-3
0.152

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CC(C)Cn1cc(NC(=O)N2CCC3(CC2)OCCO3)c2ccccc2c1=O

MAT-POS-b5746674-104
0.152

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ANT-OPE-997bdc93-1
0.152

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JON-UNI-bb9dc649-19
0.152

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WIL-LEE-1f71e281-2
0.152

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MAK-UNK-919546f0-6
0.152

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O=C1CCC(N2CC3C(NCCOCOCCC(=O)Nc4cncc(NC(=O)Cc5cccc(Cl)c5)c4)=CC=CC3C2=O)C(=O)N1

DAR-DIA-9e4459de-4
0.151

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Cn1cc(Nc2nnc(C3CCC(=O)N3)n2CCN2CCCC(C)(C)C2)cn1

KUS-THE-322b9b63-8
0.151

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N[C@H]1C[C@@H]1c1cnc2c(CN3CCN(C(=O)CCl)C4(CC4)C3)cccc2c1

BOG-INS-15b226b5-1
0.151

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(CC2CCC3(CCC3)N2)c1

DAR-DIA-23e5a6a0-21
0.151

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VLA-UNK-97b36d61-1
0.151

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

ZHA-UNK-6154d07a-13
0.150

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JAN-GHE-f4ca5a00-18
0.150

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CC1(C)Oc2ccc(Cl)cc2[C@@H](C(=O)Nc2nncn2C2CC2)O1

EDG-MED-fe7487f8-11
0.150

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JON-UNI-bb9dc649-2
0.150

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C[C@@]1(c2cccc(C(=O)N3CCC[C@H](c4n[nH]c(-c5ccccc5)n4)C3)c2)NC(=O)NC1=O

VLA-UNK-c3e99b7a-8
0.150

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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
0.149

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C[C@@H]1CC(=O)N([C@H](Cc2ccc(O)cc2)C(=O)O)C1=O

MAR-TRE-e86a56b5-21
0.149

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GIA-UNK-595fac82-5
0.149

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O=C(O)[C@H](Cc1ccc(O)cc1)N1C(=O)[C@H]2CCCC[C@H]2C1=O

MAR-TRE-e86a56b5-15
0.149

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CC(C)CC(C(=O)NCc1ccc(CN2CCOCC2)o1)N1Cc2ccccc2C1=O

MAT-POS-ea426761-62
0.149

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MIC-UNK-a28eba03-4
0.149

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MAK-UNK-7c9d1431-18
0.149

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O=C1NC(=O)C(CCCCC(O)c2ccc(/C=C/c3cc(O)cc(O)c3)cc2)N1

VIT-UNK-026187e6-2
0.148

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O=C1CCC(N2CC3C(NCCOCCC(=O)Nc4cncc(NC(=O)Cc5cccc(Cl)c5)c4)=CC=CC3C2=O)C(=O)N1

DAR-DIA-9e4459de-5
0.148

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CC(=O)N1CCC2CCc3cc(S(N)(=O)=O)[nH]c3N2C1

HAN-UNI-e165996f-1
0.147

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C[C@H](NC(=O)CS(N)(=O)=O)c1cc(P)cc(-c2ccc(P)cc2)c1

JON-UIO-82a15e73-1
0.147

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MAR-TRE-4f781e27-76
0.147

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MAK-UNK-5d2caa6f-12
0.147

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MAR-TRE-0fda4e82-6
0.147

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MAR-TRE-6a44bbf2-6
0.147

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JUL-TUD-06b2044f-134
0.147

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COc1ccc(S(=O)(=O)NCC2CCCO2)cc1C(=O)NC(C)C

MAR-TRE-fd17a9b8-8
0.147

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O=C(Nc1nncn1C1CC1)C1(c2cccc(Cl)c2)CCOCC1

NAU-LAT-e1818702-5
0.147

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O=C(Nc1nncn1C1CC1)[C@@]1(CO)CCOc2ccc(Cl)cc21

EDG-MED-fe7487f8-7
0.147

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CC1(O)CCc2cncc(NC(=O)[C@@H]3CCNc4ccc(Cl)cc43)c2C1

BEN-DND-d1eb1f41-2
0.146

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CC1(C)C=Cc2c(ccc3c2N=C2C(C)(C)[C@@H]4C[C@]56CCCN5C(=O)[C@@]4(C[C@]23O)NC6=O)O1

BRU-UNI-248b30bc-52
0.146

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RUB-POS-1325a9ea-24
0.146

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MAR-TRE-be9ff7d2-75
0.145

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Cc1ccc(OCC(=O)N2CCN([C@H](C)CSC3CCCC3)CC2)cc1

JOH-IMS-cc7b4c67-6
0.145

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DAR-DIA-5a24bef0-14
0.145

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Discussion:

Contributor: Ho Leung Ng, Kansas State University - Thu, 02 Apr 2020 04:59:03 +0000

Molecule Details

HOL-KAN-bccba850-1 View Submission

Alerts 6

Inspired By 3

Inspiration For 0

Similar Molecules: Submitted by Others 100

Discussion: