Molecule Details

FUN-UNK-4860b43a-4 View Submission
I
Molecular Properties
SMILES:
I
MW: 127.91
Fraction sp3: 0.0
HBA: 0
HBD: 0
Rotatable Bonds: 0
TPSA: 0.0
cLogP: 0.62
Covalent Warhead: ✗
Covalent Fragment: ✗

iodine

unacceptable atoms

N#CC1C2CC12

MAK-UNK-9b4e5ff2-3
0.077

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NC1C(=O)C1CO

ABI-SAT-2adc218e-6
0.062

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CC(=O)C(C)c1cccnc1

MAK-UNK-2c1752f0-2
0.032

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CC1CCCCN1C(=O)CCl

MAK-UNK-f983951f-27
0.031

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

MAR-TRE-8a25d817-65
0.028

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CC(=O)Nc1ccc(Oc2ncccn2)cc1

AAR-POS-0daf6b7e-33
0.028

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CC1C(=O)N(c2cncnc2)C(=O)C1(C)C

MAR-TRE-85681e92-82
0.028

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OCC1OC2[S-][Au+]OC2C(O)C1O

KEI-TRE-7b5df8db-1
0.028

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O=C1C2C=CC=CC2[Se]N1CCO

AMI-CSI-2ea5bed6-5
0.026

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CS(=O)(=O)NC(Cc1ccccc1)C(=N)N

MAK-UNK-27459e11-12
0.026

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Cc1c(CS(N)(=O)=O)ccc(F)c1C(F)F

JOH-IMS-54aa76a2-1
0.026

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CC(=O)C1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-17
0.025

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COc1ccc2cc([C@H](C)C(=O)O)ccc2c1

EVA-UNK-a6bd3264-1
0.025

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O=C1OCC(c2nc(O)oc2CCl)O1

MAR-TRE-8a25d817-73
0.024

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O=S(=O)(NCCc1ccccc1)c1ccoc1

MIH-UNI-6b9ca91a-6
0.023

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O=S1(=O)C=NC(Nc2cccc(Cl)c2)C1

MAK-UNK-942dcb71-6
0.023

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N#Cc1cccnc1NCc1ccncc1

MAR-TRE-a3327163-73
0.023

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O=C(Nc1cccnc1)Nc1csc(Cl)c1

MAK-UNK-d1e89583-7
0.022

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N=C(Nc1cccnc1)Nc1csc(Cl)c1

ISA-SCH-8e98219b-4
0.022

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

MAR-TRE-fffca54f-22
0.022

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O=S(=O)(NCCc1ccncc1)c1ccccc1F

IND-SYN-8bc6954a-2
0.022

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Cc1cccc2nc(-c3ccc(O)cc3O)[nH]c12

CAS-DEP-751a2458-1
0.022

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O=C1C=CC2Cc3cc4c(cc3CN12)OCO4

JOH-UNI-e19b918c-14
0.021

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O=C(CCl)N1CCN(C2(c3ccccc3)CCCCC2)CC1

WAR-XCH-79d12f6e-7
0.021

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C=CC(=O)N1CCOC(c2cccs2)C1

SAD-SAT-f0a2747f-10
0.021

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O=C(CNC(=O)c1cncnc1)NCc1ccncc1

MAR-TRE-e82e6c98-54
0.021

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C[C@H](C(=O)O)c1ccc2c(c1)Cc1ccc(Cl)cc1-2

MAK-UNK-0d6072ac-2
0.021

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

JAR-KUA-41bd5a3d-12
0.021

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C[C@H](C(=O)O)c1ccc2c3cc(Cl)ccc3n(C)c2c1

MAK-UNK-0d6072ac-19
0.020

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CC(C(=O)O)c1ccc2c3cc(Cl)ccc3n(C)c2c1

AAR-POS-fca48359-18
0.020

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C[C@H](C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12

MAK-UNK-0d6072ac-3
0.020

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COc1ccc(CN2CCN(C(=O)CCl)CC2)cc1F

SAD-SAT-5b1897b2-5
0.020

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CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12

MAK-UNK-0d6072ac-4
0.020

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CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12

AAR-POS-fca48359-20
0.020

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CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12

AAR-POS-fca48359-19
0.020

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N=c1ccn2c(n1)OC1C(O)C(CO)OC12

MAR-TRE-ebcc4ad6-10
0.020

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CC(=O)N1CCN(CNC(=N)Nc2csc(Cl)c2)CC1

ISA-SCH-8e98219b-3
0.020

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CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12

GER-UNI-ec786817-1
0.020

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CCC(=O)N1CCN(Cc2ccccc2CN2CCN(C(=O)C(O)F)CC2)CC1

JON-UIO-066ce08b-11
0.020

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O=C(c1ccc(-c2cncnc2)o1)N1CCOCC1

MAR-TRE-dab8f6ea-29
0.020

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O=c1ccn2c(n1)OC1C(O)C(CO)OC12

MAR-TRE-ebcc4ad6-28
0.020

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Cc1ccc2ncnc(NC(CO)C(=O)O)c2c1

MAR-TRE-f5c2d31c-88
0.020

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C[C@H](C(=O)O)c1ccc2c(c1)[nH]c1ccc(F)cc12

MAK-UNK-0d6072ac-1
0.020

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Cc1cc2[nH]c3cc([C@H](C)C(=O)O)ccc3c2cc1Cl

MAK-UNK-0d6072ac-16
0.020

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Cc1c(Cl)ccc2[nH]c3cc([C@H](C)C(=O)O)ccc3c12

MAK-UNK-0d6072ac-18
0.020

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Cc1cc2c(cc1[C@H](C)C(=O)O)[nH]c1ccc(Cl)cc12

MAK-UNK-0d6072ac-22
0.020

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CCNC(NC(=O)N1C=COC=C1)c1ccc(N)cc1

JOR-WAB-5f511e4e-2
0.020

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CS(=O)(=O)Nc1ccc(Oc2ncccc2C#N)cc1

IND-SYN-6c8299e8-11
0.020

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CC(=O)N1CCN(C/C=C/c2cnccc2C)CC1

BEN-DND-6de5dfa0-25
0.020

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NS(=O)(=O)c1ccc(Br)c(S(=O)(=O)NCCc2ccccc2)c1

MAK-UNK-07311286-2
0.020

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CS(=O)(=O)Nc1ccc(Oc2ncccc2C#N)cc1

IND-SYN-64980207-1
0.020

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NS(=O)(=O)c1ccc(Br)cc1S(=O)(=O)NCCc1ccccc1

MAK-UNK-07311286-1
0.020

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Cc1c([C@H](C)C(=O)O)ccc2c1[nH]c1ccc(Cl)cc12

MAK-UNK-0d6072ac-20
0.020

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O=C(Nc1ccccc1)Nc1cncc2[nH]ccc12

SID-ELM-2583a2cd-8
0.019

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CS(=O)(=O)Nc1cccc(NC(=O)C(=O)Nc2ccccc2F)c1

WIL-UNI-1faa9b10-2
0.019

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CN1CCN(C(=O)Cc2c[nH]c3nccnc23)CC1

SID-ELM-1f105489-2
0.019

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CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1

AAR-UNI-c25c2f1e-40
0.019

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CSc1cccc(/C(F)=C(/C)C2CCN(C(C)=O)CC2)c1

JON-UNI-bb9dc649-15
0.019

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O=C(Nc1ccccc1)N(c1cccnc1)c1ccccn1

DAR-DIA-fc970077-14
0.019

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C[C@H](C(=O)O)c1ccc2c(c1)[nH]c1nnc(Cl)cc12

MAK-UNK-0d6072ac-27
0.019

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C[C@H](C(=O)O)c1cc2[nH]c3ccc(Cl)cc3c2cn1

MAK-UNK-0d6072ac-11
0.019

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C[C@H](C(=O)O)c1ccc2c(c1)[nH]c1cnc(Cl)cc12

MAK-UNK-0d6072ac-7
0.019

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C[C@H](C(=O)O)c1ccc2c(c1)[nH]c1ncc(Cl)cc12

MAK-UNK-0d6072ac-8
0.019

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C[C@H](C(=O)O)c1ccc2c(n1)[nH]c1ccc(Cl)cc12

MAK-UNK-0d6072ac-10
0.019

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Cc1cc(Cl)cc2c1[nH]c1cc([C@H](C)C(=O)O)ccc12

MAK-UNK-0d6072ac-17
0.019

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Cc1cc([C@H](C)C(=O)O)cc2[nH]c3ccc(Cl)cc3c12

MAK-UNK-0d6072ac-21
0.019

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C[C@H](C(=O)O)c1cc2[nH]c3ccc(Cl)cc3c2nn1

MAK-UNK-0d6072ac-33
0.019

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C[C@H](C(=O)O)c1nnc2c(n1)[nH]c1ccc(Cl)cc12

MAK-UNK-0d6072ac-34
0.019

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C[C@H](C(=O)O)c1ccc2c(n1)[nH]c1ccc(Cl)nc12

MAK-UNK-0d6072ac-37
0.019

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CC(C(=O)O)c1ccccc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-9d18ae8c-25
0.019

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Cc1cc([C@@H](C)C(=O)O)cc2[nH]c3ccc(Cl)cc3c12

ALP-POS-4f3627cc-1
0.019

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C[C@H](C(=O)O)c1ccc2c3cc(Cl)ccc3n(C#N)c2c1

MAK-UNK-10dfa458-34
0.019

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CC(NC1CCS(=O)(=O)C1)c1cc(Cl)cc(C#N)c1

ABI-SAT-4d06482b-3
0.019

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C[C@H](C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)nc12

MAK-UNK-0d6072ac-9
0.019

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NS(=O)(=O)CCc1ccccc1CN1CCN(C(=O)CCl)CC1

MIH-UNI-e573136b-5
0.019

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C[C@H](C(=O)O)c1cnc2c(c1)[nH]c1ccc(Cl)nc12

MAK-UNK-0d6072ac-35
0.019

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C[C@H](C(=O)O)c1cnc2c(c1)[nH]c1ncc(Cl)cc12

MAK-UNK-0d6072ac-38
0.019

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C[C@H](C(=O)O)c1ccc2c(c1)[nH]c1nnc(Cl)nc12

MAK-UNK-0d6072ac-30
0.019

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O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1

DAR-DIA-0f7b7cd9-1
0.019

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O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1

HAO-BIO-c9aafde3-2
0.019

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O=C(CCl)NCc1ccccc1CS(=O)(=O)N1CCOCC1

MAR-TRE-6a44bbf2-34
0.019

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C[C@H](C(=O)O)c1ccc2c(n1)[nH]c1ncc(Cl)cc12

MAK-UNK-0d6072ac-36
0.019

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COc1ccc(C(NC(=O)c2cncnc2)C(=O)O)cc1F

MAR-TRE-799db12b-79
0.019

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O=C(NCc1ccccc1Cn1cncn1)c1cncnc1

MAR-TRE-8190bb11-82
0.019

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O=C(NS(=O)(=O)c1cnn(C2CCCC2)c1)c1cncnc1

MAR-TRE-4f781e27-90
0.019

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COc1cc[n+](-c2nc3ccccc3[nH]2)c(CS)c1C

MAR-TRE-143fb005-25
0.019

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O=C(NCc1ccccc1Cn1cccn1)c1cncnc1

MAR-TRE-8190bb11-81
0.019

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C[C@H](C(=O)O)c1cnc2c(c1)[nH]c1ccc(Cl)cc12

MAK-UNK-0d6072ac-12
0.019

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COC(=O)CCc1ccccc1CNC(=O)c1cncnc1

MAR-TRE-92684b97-54
0.019

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C[C@H](C(=O)O)c1ncc2c(n1)[nH]c1ccc(Cl)cc12

MAK-UNK-0d6072ac-32
0.018

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O=C(NCCn1cc(C(=O)O)c(=O)[nH]c1=O)c1cncnc1

MAR-TRE-be9ff7d2-32
0.018

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O=C(NC1(C(=O)O)CCN(Cc2ccccc2)CC1)c1cncnc1

MAR-TRE-66ac689e-83
0.018

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C[C@H](C(=O)O)c1ccc2c3cc(Cl)ccc3n(C(=O)CCl)c2c1

MAK-UNK-10dfa458-33
0.018

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O=S(=O)(Cc1noc(C2CC2)n1)Nc1cccnc1

NAU-LAT-445f63e5-3
0.018

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O=C(CCl)N1CC2CC1CN2C1(c2ccccc2)CCCCC1

MAK-UNK-5d2caa6f-12
0.018

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C[C@H](C(=O)O)c1ccc2c(c1)[nH]c1cnc(Cl)nc12

MAK-UNK-0d6072ac-28
0.018

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O=C(O)CCn1cc(S(=O)(=O)NC(=O)c2cncnc2)cn1

MAR-TRE-c317dd82-36
0.018

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c1cc2cc(c1)C1(CCC(c3ccc4cc3NC4)C1)C2

SAD-SAT-7d5528d9-29
0.018

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C=CC(=O)n1c2ccc(Cl)cc2c2ccc([C@H](C)C(=O)O)cc21

MAK-UNK-10dfa458-37
0.018

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C[C@H](C(=O)O)c1ccc2c(c1)[nH]c1ncc(Cl)nc12

MAK-UNK-0d6072ac-29
0.018

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Discussion:

Contributor: Funt Vagg - Thu, 13 Jan 2022 08:32:02 +0000