Molecule Details

FOR-UNK-8ea22098-2 View Submission
**
Molecular Properties
SMILES:
**
MW: 859.48
Fraction sp3: 0.81
HBA: 14
HBD: 3
Rotatable Bonds: 8
TPSA: 170.06
cLogP: 5.16
Covalent Warhead: ✗
Covalent Fragment: ✗

Any atoms except organogens, halogens, P, S, K, Na, Mg, Ca

Filter9_metal

unacceptable atoms

**

FOR-UNK-8ea22098-2
1.000

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***

FOR-UNK-9a6ccf51-3
0.200

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***

FOR-UNK-8ea22098-3
0.200

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NC1CC1C(F)(F)F

ABI-SAT-2adc218e-2
0.067

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N#Cc1ncc(F)cn1

AAR-RCN-ec065b93-1
0.043

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

MAK-UNK-f983951f-3
0.032

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c1ccc(CN2CCCCCC2)cc1

JOH-IMS-7e73aedd-4
0.032

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Oc1cc(O)cc(CC2CC(CC3CCNC3)C(C(O)CF)CN2)c1

VIT-UNK-6e6e7b8a-1
0.032

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O=C(CCl)N1C=CC=NC1

SAD-SAT-edc8a235-8
0.031

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Oc1cc(O)cc(CC2CC(CC3CCNC3)C(C(O)CCl)CN2)c1

VIT-UNK-525497ca-1
0.031

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C=C(CO)c1nc(O)oc1CCl

MAR-TRE-8a25d817-95
0.030

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C=C(C)C(CC=C(C)C)COC(C)=O

BET-COM-8a5969bb-2
0.030

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O=S1(=O)C=NC(c2ccccc2)C1

MAK-UNK-942dcb71-14
0.030

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C#CCN1CCN(S(=O)(=O)C=C)CC1

TOB-UNK-c2aba166-3
0.030

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N#Cc1ccccc1NC(=O)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O

LON-WEI-b2874fec-23
0.030

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Cc1coc2c1CCC(C)C2

MAK-UNK-0cb6a3ad-8
0.028

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CS(=O)(=O)C1CCC(CF)C(C#N)C1

ABI-SAT-ddc50085-3
0.027

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NC(=O)C1CCCN(C(=O)CCl)C1

SAD-SAT-65574d3f-6
0.027

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O=C(O)C1CCC(n2ccn(C3CCC(C(=O)O)CC3)c2=[Au+]Cl)CC1

MAR-TRE-d3c2bf0e-4
0.027

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C=C(CCO)c1nc(O)oc1CCl

MAR-TRE-8a25d817-21
0.027

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N[C@H](Cc1ccc(O)c(F)c1F)C(=O)O

MAR-TRE-e86a56b5-70
0.026

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COCC(=O)c1nc(O)oc1CCl

MAR-TRE-8a25d817-94
0.026

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NC(=O)/C=C/CCC(O)C1CNC(Cc2cc(O)cc(O)c2)CC1CC1CCNC1

VIT-UNK-525497ca-7
0.025

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O=c1cc(C(F)(F)F)oc2cc(F)ccc12

LYN-UNI-7bb260d6-13
0.025

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CS(=O)(=O)NCCc1ccccc1CC(=N)N

MAK-UNK-27459e11-7
0.025

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COC(=O)CC(=O)c1nc(O)oc1CCl

MAR-TRE-8a25d817-5
0.025

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N#CC(c1ccccc1)N(O)c1cncnc1

MAR-TRE-85681e92-75
0.025

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O=C(O)C1CCC(Cn2ccn(CC3CCC(C(=O)O)CC3)c2=[Au+]Cl)CC1

MAR-TRE-d3c2bf0e-42
0.025

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O=C(CCl)N1CCN(C2CCS(=O)(=O)C2)CC1

SAD-SAT-5b1897b2-6
0.025

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CC(=O)N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)O

MAR-TRE-e86a56b5-90
0.025

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CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1

LON-WEI-1908424e-10
0.024

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CNC(=O)NC1=C([C@H](C)C(=O)NC)CC(O)C1

JON-UIO-cc955e79-7
0.024

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C=CC(=O)Nc1cnccc1C#N

MAK-UNK-6ca90168-28
0.024

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

VIT-UNK-525497ca-8
0.024

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CC(=O)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-14
0.024

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CCOC(=O)C(=O)c1nc(O)oc1CCl

MAR-TRE-8a25d817-88
0.024

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CC(=O)OCC(=O)c1nc(O)oc1CCl

MAR-TRE-8a25d817-44
0.024

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NC(=O)C1=NCC(C2=CS(=O)(=O)CN2)=N1

ABI-SAT-27442b71-4
0.024

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C=CCOC(=O)c1nc(O)oc1CCl

MAR-TRE-8a25d817-97
0.024

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N#Cc1ccncc1NC(=O)CCl

MAK-UNK-6ca90168-29
0.024

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CS(=O)(=O)C1CCc2c(Cl)cccc2C1N

JON-UNI-4b544d07-3
0.024

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N#CN1CCN(C2(c3ccc(Br)s3)CC2)CC1

JOH-UNI-27ac80fd-37
0.024

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CC(=O)CCc1ccccc1CC(=O)c1ccccc1

ERI-WAB-212bafa6-1
0.024

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N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1

MAK-UNK-0cb6a3ad-10
0.024

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CCC(=O)NC[C@@H]1C[C@H]1c1ccccc1

ANT-OPE-6a16a9ad-1
0.023

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O=C(CCl)N1CCN(c2ccccn2)CC1

SAD-SAT-5b1897b2-3
0.023

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COC(=O)CCC(=O)c1nc(O)oc1CCl

MAR-TRE-8a25d817-57
0.023

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O=C(Cl)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-20
0.023

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O=C(O)C1CC(C(=O)O)CC(C(=O)c2nc(O)sc2CCl)C1

MAR-TRE-aca67d11-13
0.023

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Cc1ccc(NC(=O)Nc2cccnc2)s1

DAR-DIA-842b4336-3
0.022

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O=C(Nc1cccnc1)Nc1ccc(Cl)s1

DAR-DIA-842b4336-4
0.022

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O=c1[nH]c2[nH]cnc2c(=O)n1-c1cncnc1

MAR-TRE-85681e92-30
0.022

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CC(C)(C)CC(=O)C(C#N)C(=O)Nc1ccccc1

JOH-UNI-c7afdb96-12
0.022

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O=C(O)CNC(=O)C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1=O

MAR-TRE-fffca54f-45
0.022

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CCNc1ccc(-c2cccc(=O)[nH]2)cn1

ANN-UNI-26382800-1
0.022

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COC(=O)CN(C=O)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-68
0.022

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CC(=O)[C@@H]1CN(C(=O)CCl)C[C@H](CC(N)=O)N1C(C)=O

DAN-PUR-3907f623-2
0.022

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O=C(O)COCC(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-99
0.022

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CC(C(O)c1ccc(O)c(O)c1)n1ccn(C(C)C(O)c2ccc(O)c(O)c2)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-6
0.022

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NC1CN(C(N)c2ccsc2)CCC1O

RAF-SAT-b3ff87a1-3
0.022

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CCOC(=O)CC(=O)c1nc(O)oc1CCl

MAR-TRE-8a25d817-6
0.022

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CC(=O)S(=O)(=O)CCC(=O)NC(=O)C(=O)c1ccccc1

WIL-LEE-364b6ea8-16
0.022

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O=C(CO)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-33
0.022

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CCC(=O)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-19
0.022

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COC(=O)CCCC(=O)c1nc(O)oc1CCl

MAR-TRE-8a25d817-45
0.022

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Cn1c(=O)c2c(ncn2C)n(-c2cncnc2)c1=O

MAR-TRE-85681e92-96
0.021

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O=C(CCl)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-13
0.021

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CCOC(=O)CCC(=O)c1nc(O)oc1CCl

MAR-TRE-8a25d817-39
0.021

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CC(C)(O)C1COC(Nc2cc(O)cc(O)c2)C(F)C1

VIT-UNK-b910b07f-1
0.021

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O=C(Cc1cc(F)c(Cl)cc1Cl)Nn1cnnc1

JUL-TUD-06b2044f-97
0.021

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O=c1c2cc(F)c(Cl)cc2n(-c2ccccc2)c(=O)n1-c1ccccc1

MAK-UNK-9e4a73aa-1
0.021

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CCc1cc2c(SCC#N)ncnc2s1

MAR-TRE-1c920f6f-54
0.021

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O=C(c1cccnc1)c1nc(O)oc1CCl

MAR-TRE-8a25d817-48
0.021

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CCNC(=O)c1ccc(CNc2ccc(C(=O)NC)cc2)cc1

JON-UNI-4b544d07-6
0.021

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NC(=O)c1cc(S(=O)(=O)N2CCC(C(=O)O)CC2)cs1

MAR-TRE-fd17a9b8-15
0.021

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Cc1ccncc1N(C)C(=O)[C@@H]1C[C@H]1CF

ERI-UCB-5b47150d-5
0.021

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O=S1(=O)c2ccccc2CN1CCN1CCCCC1

JAR-KUA-672ec752-5
0.021

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N#Cc1ccc(NC(=O)Nc2cccnc2)s1

DAR-DIA-842b4336-5
0.021

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COc1cc(OC)cc(C(=O)c2nc(O)oc2CCl)c1

MAR-TRE-8a25d817-74
0.021

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COC(=O)c1cc(C(=O)OC)cc(-n2c(C)cc(C(=O)CCl)c2C)c1

TAT-ENA-80bfd3e5-24
0.021

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Cc1c(C)n(-c2ccccc2)c(=O)n(-c2cccnc2)c1=O

RAI-NOV-c18e0037-7
0.021

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NS(=O)(=O)c1ccc(N2CCC(CN3CCCCCC3)CC2)cc1

WAR-XCH-b72a1bbc-20
0.021

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N=C(N)CC[C@H]1CC[C@H](C(N)=O)[C@@H]1c1ccsc1

LIZ-THE-60ec5b32-1
0.021

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Cc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2)c(C)c1

WAR-XCH-b0339bbe-12
0.021

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C[C@H]1c2ccccc2CCN1c1nnnn1C

RAF-POL-653f0897-1
0.021

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CCCC1Cc2c(ccc(O)c2O)C(CN)O1

MAK-UNK-c7aa8293-6
0.021

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O=S1(=O)CCC(N2CCN(S(=O)(=O)c3ccccc3)CC2)CC1

GIA-UNK-eaadd1d4-2
0.021

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Cc1ccncc1NC(=O)[C@@H]1C[C@H]1CF

ERI-UCB-5b47150d-6
0.021

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Cc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2)c(C)c1

WAR-XCH-79d12f6e-1
0.021

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O=C(C[C@H]1CCCC[C@H]1O)Nc1cccnc1

MED-UNK-e6e8ef8a-5
0.021

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Cc1cc(CN(C)C(=O)NC2CC2N)no1

RAF-SAT-b3ff87a1-1
0.021

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C#CCN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1

TOB-UNK-c2aba166-4
0.021

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Cc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)/C=C/CN1CCCCC1)c1ccc(C(C)(C)C)cc1

DAR-DIA-48c639f7-13
0.021

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N#Cc1ccccc1NC(=O)Cc1cccnc1

ANT-DIA-3c79be55-2
0.020

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COC(=O)CCCCCCC(=O)c1nc(O)oc1CCl

MAR-TRE-8a25d817-14
0.020

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CS(=O)(=O)NCC1CCC(C(N)=O)C1c1ccccc1

SCO-VAN-260d9628-2
0.020

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NS(=O)(=O)c1ccc(N2CCC(CN3CCCCC3)CC2)cc1

WAR-XCH-b72a1bbc-19
0.020

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COCc1ccccc1CNS(=O)(=O)c1c(C)sc(C)c1C

JAR-KUA-41bd5a3d-12
0.020

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C=C(CC(C)(C)C(=O)OC)c1nc(O)oc1CCl

MAR-TRE-8a25d817-70
0.020

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O=C(O)C1CCCC(C(=O)c2nc(O)sc2CCl)C1

MAR-TRE-aca67d11-91
0.020

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Discussion:

Contributor: For you - Fri, 18 Mar 2022 07:11:32 +0000