Molecule Details

ZAG-JUL-38438afa-1 View Submission
C1OCC23C14C15COCC16C17COCC18C19COCC1%10C1%11COCC1%12C1%13COCC21C31C45C67C89C%11%10C%13%121
Molecular Properties
SMILES:
C1OCC23C14C15COCC16C17COCC18C19COCC1%10C1%11COCC1%12C1%13COCC21C31C45C67C89C%11%10C%13%121
MW: 480.16
Fraction sp3: 1.0
HBA: 6
HBD: 0
Rotatable Bonds: 0
TPSA: 55.38
cLogP: 0.1
Covalent Warhead: ✗
Covalent Fragment: ✗

C1CC23C4(C1)C15CCCC16C17CCCC18C19CCCC1%10C1%11CCCC1%12C1%13CCCC21C31C45C67C89C%11%10C%13%121

JUL-NON-ff38eb21-1

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C1CC23C4(C1)C15CCCC16C17CCCC18C19CCCC1%10C1%11CCCC1%12C1%13CCCC21C31C45C67C89C%11%10C%13%121

JUL-NON-ff38eb21-1
0.208

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N#CCC1(O)CCOCC1

MAK-UNK-be3f299e-9
0.108

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c1cncc(N2CCC3(CCOC3)C2)c1

SAN-PRI-c9355cc8-2
0.107

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C[C@H]1c2c(F)cc([S@@](C)(=N)=O)cc2N(C2CCOCC2)CC1(F)F

DAV-AUT-fa25ac7f-5
0.103

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N#CN1CCN(C2(N3CCCOCC3)CC2)CC1

JOH-UNI-27ac80fd-15
0.098

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N#CC12CC3CC(CC(C3)C1)C2

MAK-UNK-be3f299e-8
0.097

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N#CN1CCN(C2(N3CCCOCC3)CCO2)CC1

JOH-UNI-27ac80fd-18
0.096

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CC1CCC(c2ccsc2)CC1

MAK-UNK-acefcb18-10
0.095

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O=C(CCl)N1COC1

MAK-UNK-95198336-7
0.094

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CC(C)CC[C@]1(c2ccc3c(c2)OCO3)CCCOC1

JOH-IMS-0f19a540-9
0.092

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C[C@H]1c2ccc([S@@](C)(=N)=O)cc2N(C2CCOCC2)CC1(F)F

DAV-AUT-fa25ac7f-4
0.091

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CC12CCC(CC1)C(C)(C)O2

BET-COM-8a5969bb-1
0.091

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c1ccc(N2CCC3(CCOC3)C2)nc1

SAN-PRI-c9355cc8-1
0.091

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CC1(C)c2ccc([S@@](C)(=N)=O)cc2N(C2CCOCC2)CC1(F)F

DAV-AUT-fa25ac7f-3
0.091

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CS(=O)(=O)c1ccc(C2(NC(=O)c3cncnc3)CCOC2)cc1

MAR-TRE-66ac689e-5
0.091

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CC12CCC(CC1)C(C)(C)O2

MAK-UNK-0cb6a3ad-3
0.091

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C[C@H]1c2cnc([S@@](C)(=N)=O)cc2N(C2CCOCC2)CC1(F)F

DAV-AUT-fa25ac7f-1
0.090

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c1cnc(N2CCC3(CCOC3)C2)cn1

AAR-POS-0daf6b7e-27
0.089

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Cc1cc(C)cc(CS(=O)(=O)N[C@@]23COC[C@@H]2C3)c1

JAG-UCB-a3ef7265-6
0.086

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C[C@H]1c2c(cc([S@@](C)(=N)=O)nc2F)N(C2CCOCC2)CC1(F)F

DAV-AUT-fa25ac7f-2
0.086

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CCCNCN1CCCOCC1

MAK-UNK-9955b1f3-2
0.085

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CC1(N(C(=O)CSc2ccccn2)C2CCS(=O)(=O)C2)COC1

NJA-MAN-b8640440-19
0.085

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O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)C1(O)COC1

NJA-MAN-b8640440-29
0.085

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COC(=O)CC1(NC(=O)c2cncnc2)CCOC1

MAR-TRE-e82e6c98-55
0.083

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Cc1ccncc1NC(=O)[C@@]12COC[C@@H]1C2

MAT-POS-590ac91e-3
0.083

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N#CC1(O)CC2CCC1C2

MAK-UNK-be3f299e-11
0.083

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O=C(Nc1cncc2ccccc12)C1(c2cccc(Cl)c2)COC1

NAU-LAT-2fed8305-7
0.083

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CC1CCC2(CC1)OCC2C

MAK-UNK-0cb6a3ad-4
0.083

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O=C(NC1(c2ccccc2)CCOC1)c1cncnc1

MAR-TRE-4f781e27-33
0.082

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O=C(NC1(c2ncccn2)CCOC1)c1cncnc1

MAR-TRE-e82e6c98-83
0.082

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CC(=O)N1CCN(Nc2ccsc2)CC1

MAK-UNK-212f693e-5
0.082

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CC(=O)Nc1cnccc1Cc1cccc(CN2CCOCC2)c1

SAD-SAT-7d5528d9-2
0.081

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Cc1ccncc1NC(=O)C1(C#N)CCOC1

MAT-POS-590ac91e-27
0.081

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O=C(NC1(c2nnn[nH]2)CCOC1)c1cncnc1

MAR-TRE-be9ff7d2-76
0.081

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NCC1(C(=O)Nc2cc(Br)cnc2O)CCOCC1

MAR-TRE-7f7bb9f0-94
0.081

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O=C1NCO1

ASH-UNK-e28bb067-4
0.080

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N#CC12CC1C2

MAK-UNK-95198336-2
0.080

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c1ccc(SCCN2CCOCC2)cc1

AAR-POS-0daf6b7e-28
0.080

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Cc1ccncc1NC(=O)C12CCC(CO1)C2

MAT-POS-590ac91e-29
0.079

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Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCl

AHN-SAT-de2502ba-9
0.079

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COC(=O)CC1(NC(=O)c2cncnc2)CCCOC1

MAR-TRE-e82e6c98-1
0.079

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N#C[C@@H](N)C1CCOCC1

MAK-UNK-be3f299e-3
0.079

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O=C(CCl)N1CCOCC1

MAK-UNK-f983951f-21
0.079

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CC(C)(C#N)N1CCOCC1

MAK-UNK-be3f299e-7
0.079

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O=C(CCl)Nc1cc2c(cc1Br)OCCO2

MAR-TRE-6a44bbf2-51
0.078

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Cc1cc(F)ccc1COC1(C)CNC1

JOH-IMS-54aa76a2-7
0.078

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Oc1cc2c(cc1O)[C@@H]1c3ccc(O)c(O)c3OC[C@@]1(O)C2

MAR-TRE-fffca54f-35
0.078

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c1cc(CN2CC3(CCOC3)C2)c2cccnc2c1

JAR-KUA-672ec752-4
0.078

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Cc1cc2c(=O)n(CC(=O)NC3CCCC3)c3cccnc3n2n1

MAR-TRE-74c6519b-3
0.078

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CO[C@]1(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)CCOc2cc(F)c(Cl)cc21

EDJ-MED-93390d0c-3
0.078

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CCOC(=O)C1(C)COCC1NC(=O)c1cncnc1

MAR-TRE-c317dd82-34
0.077

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O=C(N1CCOCC1)N1C[C@@H]2C[C@]2(C(=O)O)C1

RAF-POL-b61b4b25-1
0.077

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CSc1ccc(C2(NC(=O)c3cncnc3)CCOC2)cc1

MAR-TRE-92684b97-19
0.077

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O=C(NCC1CCC2(CCOC2)O1)c1cncnc1

MAR-TRE-c317dd82-40
0.077

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NC1(CN2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)COC1

MAT-UNK-35705829-1
0.077

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N#CC(N)C1CCOC1

MAK-UNK-be3f299e-10
0.077

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C1CCCN(C2CCOCC2)CC1

JOH-IMS-0f19a540-4
0.077

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O=C(CCl)N1CCOC1

SAD-SAT-6b5a89f0-2
0.077

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C1CCC2(CC1)CCCCC2

SUL-UNI-1ed2f1ed-1
0.077

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C1CCCC2(CCC1)CCCCCCC21CCCCCCC1

DYE-UNK-7d027605-1
0.077

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C1CCCN(C2CCOCC2)CC1

JOH-IMS-7e73aedd-10
0.077

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COC1(C(=O)Nc2cncc3cc(NS(C)(=O)=O)ccc23)CCOc2ccc(Cl)cc21

EDG-MED-10fcb19e-2
0.076

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CO[C@@]1(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)CN(C)S(=O)(=O)c2ccc(Cl)cc21

PET-UNK-6e612674-7
0.076

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COC1(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)CN(C)S(=O)(=O)c2ccc(Cl)cc21

PET-UNK-6e612674-15
0.076

View
Cc1ccncc1N(CC1(C#N)COC1)C(=O)Cc1cccc(Cl)c1

BAR-COM-ebf5acce-13
0.076

View
COC1(C(=O)Nc2cncc(N)c2C)CCOc2ccc(Cl)cc21

ALP-POS-5de921e7-1
0.076

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Cc1ccnc(CN2CCCC3(CCOC3)C2)c1

JAR-KUA-672ec752-10
0.076

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(CC2CC3(COC3)N2)c1

DAR-DIA-23e5a6a0-25
0.075

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CC(Cl)C(=O)N1CCOCC1

MAK-UNK-f983951f-6
0.075

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O=C(NCC1CCC2(CCCOC2)O1)c1cncnc1

MAR-TRE-c317dd82-4
0.075

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O=C(Nc1cncc2sc(Cl)cc12)C1CCOc2ccc(Cl)cc21

MAT-POS-14f31916-5
0.074

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N#CC1OCO1

MAK-UNK-9b4e5ff2-11
0.074

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COC1(C(=O)Nc2cncc3cc(NS(C)(=O)=O)ccc23)CN(C)S(=O)(=O)c2ccc(Cl)cc21

PET-UNK-6e612674-16
0.074

View
CO[C@@]1(C(=O)Nc2cncc3cc(NS(C)(=O)=O)ccc23)CN(C)S(=O)(=O)c2ccc(Cl)cc21

PET-UNK-6e612674-8
0.074

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Fc1cccc(C(NCc2ccco2)C2CC3(CCOC3)CN2c2cnccn2)c1

RAF-UNK-26121f85-5
0.074

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CO[C@@]1(C(=O)Nc2cncc(C3CC3)c2Cl)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-21
0.073

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OC2CC3(COC3)N2)c1

DAR-DIA-23e5a6a0-26
0.073

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N=C(N=C(N)N)N1CCOCC1

KEI-TRE-fa9ada3e-9
0.073

View
COC1(C(=O)Nc2cnccc2C(F)(F)F)CCOc2c(F)cc(F)cc21

EDJ-MED-ee742daa-3
0.073

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O=C(CCl)NC12CC3CC(CC(C3)C1)C2

MAK-UNK-f983951f-1
0.073

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O=C(CCl)N1C=NOC1

ASH-UNK-e28bb067-5
0.073

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Cc1cc2c(=O)n(CC(=O)NCc3cccs3)c3cccnc3n2n1

MAR-TRE-4b834d9a-47
0.073

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N#CC(=O)N1CCN(Cc2cccs2)CC1

MAK-UNK-10dfa458-21
0.073

View
C[C@H]1C[C@@](c2ccc3c(c2)OCO3)(N(C)C)C[C@@H](C)O1

JOH-IMS-0f19a540-2
0.073

View
C[C@H]1C[C@@](c2ccc3c(c2)OCO3)(N(C)C)C[C@@H](C)O1

JOH-IMS-7e73aedd-8
0.073

View
CCc1cnc(C2(C3CC(F)=CN(CCNC)C3)CC2)s1

DAR-DIA-a80d16a0-8
0.072

View
COc1cc(Cl)c(NC(=O)[C@@H]2C[C@]23CCOc2ccccc23)cc1C

UNK-UNK-2ede4078-47
0.072

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O=C[C@@]1(c2ccccc2)COCC(c2cc(Cl)ccc2O)=N1

CLI-TLC-72af080c-1
0.071

View
O=C(NCCC1CCC2(CCOCC2)CO1)c1cncnc1

MAR-TRE-8190bb11-39
0.071

View
CC1(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)CN(CC2COC2)S(=O)(=O)c2ccc(Cl)cc21

EDG-MED-b8f93667-8
0.071

View
O=C1c2ccc3c(c2)N1c1cccc(c1)CC31CCOC1

SAD-SAT-7d5528d9-55
0.071

View
CC(Cl)C(=O)NC12CC3CC(CC(C3)C1)C2

MAK-UNK-f983951f-3
0.071

View
CO[C@@]1(C(=O)Nc2cncc3c2COC3)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-22
0.071

View
O=C(CCl)N1CCN(S(=O)(=O)c2c(F)cccc2F)C2(CCOC2)C1

JOE-SYG-2c9a1216-3
0.071

View
N#CC1CNO1

MAK-UNK-9b4e5ff2-9
0.071

View
CO[C@@]1(C(=O)Nc2cncc3cc(Cl)ccc23)CN(C)S(=O)(=O)c2ccc(Cl)cc21

PET-UNK-6e612674-6
0.071

View
COC1(C(=O)Nc2cncc3cc(Cl)ccc23)CN(C)S(=O)(=O)c2ccc(Cl)cc21

PET-UNK-6e612674-14
0.071

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O=C(Nc1cncc2ccccc12)[C@H]1c2cc(Cl)ccc2[C@@H]2OC[C@H]1O2

RAL-THA-c9f97604-2
0.071

View
CO[C@@]1(C(=O)Nc2cnc(C)c3c2COC3)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-1
0.071

View
COC1(C(=O)Nc2cncc3ccccc23)CCOc2c(F)cc(F)cc21

EDJ-MED-37aac4bd-4
0.071

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Discussion:

Contributor: Zago Xi, JUL-NON-ff38eb21-1 - Thu, 24 Mar 2022 07:38:10 +0000