Molecule Details

MAK-UNK-0cb6a3ad-2 View Submission
CCCCCCCOP(=S)(S)OCCCCCCC
Molecular Properties
SMILES:
CCCCCCCOP(=S)(S)OCCCCCCC
MW: 326.508
Fraction sp3: 1.0
HBA: 3
HBD: 1
Rotatable Bonds: 14
TPSA: 18.46
cLogP: 6.11470000000001
Covalent Warhead: ✗
Covalent Fragment: ✔️
Source
MolPort: MolPort-002-551-412

phosphorus_sulfur_bond

Aliphatic long chain

phosphor

Double P=S and P=C bonds

Aliphatic chain

Filter13_PS_double_bond

Filter61_phosphor_halide_and_P_S_bond

Filter74_thiol

28

thiols

long aliphatic chain, 6+

thiol

long chain hydrocarbon

Long aliphatic chain

Unbranched chain

Active_Phosphate

thioles_(not_aromatic)

O=C(CCl)N1CCCC(c2nc3ccccc3s2)C1

AAR-POS-d2a4d1df-30

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CCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1

MAR-TRE-ebcc4ad6-32
0.278

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CCCCCCCCCCCC(=O)OCC(O)CO

GIA-UNK-4c151a93-1
0.208

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CCCCC1C(CCCC)C(CCCC)C1CCCC

THE-UNK-833274f3-2
0.200

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CCCCC1C(CCCC)C(CCCC)C(CCCC)C(CCCC)C(CCCC)C(CCCC)C1CCCC

THE-UNK-833274f3-6
0.200

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CCCCC1C(CCCC)C1CCCC

THE-UNK-833274f3-1
0.200

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CCCCC1C(CCCC)C(CCCC)C(CCCC)C(CCCC)C(CCCC)C1CCCC

THE-UNK-833274f3-5
0.200

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CCCCC1C(CCCC)C(CCCC)C(CCCC)C(CCCC)C1CCCC

THE-UNK-833274f3-4
0.200

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CCCCC1C(CCCC)C(CCCC)C(CCCC)C1CCCC

THE-UNK-833274f3-3
0.200

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CCCCC1C(CCC)C(CCC)C(CCCC)C(CCCC)C(CCCC)C(CCCC)C(CCCC)C(CCCC)C1CCCC

THE-UNK-833274f3-8
0.179

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CCCCC1C(CCC)C(CCCC)C(CCCC)C(CCCC)C(CCCC)C(CCCC)C(CCCC)C1CCCC

THE-UNK-833274f3-7
0.179

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CCCCCCC(C(=O)O)c1nc(O)oc1CCl

MAR-TRE-8a25d817-61
0.177

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CCCCCC(C)NC(=O)COc1ccccc1

ALE-UNK-fca05062-7
0.177

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CCCCCCCCCCCOC(=O)C(C)NP(=O)(OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(O)C1O)Oc1ccccc1

LUK-UNK-3fbaf2c5-1
0.157

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CCCCCCC(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-22
0.154

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CCCCC(C(=O)O)c1nc(O)oc1CCl

MAR-TRE-8a25d817-58
0.148

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CCCCSc1nc(C)c(C(C)=O)cc1C#N

MAR-TRE-14ce9fd6-86
0.138

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CCCCCCCCCCCCCCCC(=O)Oc1c(O)ccc(C2Oc3cc(O)cc(O)c3CC2OC(=O)c2cc(O)c(O)c(O)c2)c1O

KTA-UNK-96ef4e68-3
0.137

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

MAR-TRE-36bf7dba-67
0.134

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CCCC(C)NC(=O)COc1ccccc1

ALE-UNK-fca05062-8
0.133

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CCCCOC(=O)CCC(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-95
0.129

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CC(=O)OCCCCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-36
0.121

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CCCCc1nc(-c2nccn2Cc2ccncc2)c[nH]1

MAT-POS-ea426761-72
0.118

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CCNc1ncc(C#N)cc1Oc1ccccc1

LIZ-THE-7023c732-2
0.118

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CCCCSc1nc2c(cc1C#N)CCC2

MAR-TRE-14ce9fd6-80
0.116

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CCCCOC(=O)N1CCCC(c2nn(C)c(=O)n2CC)C1

MAT-POS-ea426761-32
0.115

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CCCCc1nc(-c2nccn2Cc2ccoc2)c[nH]1

MAT-POS-ea426761-53
0.115

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CCCC(C(=O)O)c1nc(O)oc1CCl

MAR-TRE-8a25d817-87
0.115

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CCCCOC(=O)CCC(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-44
0.114

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CCCCSc1nc2c(cc1C#N)CCCC2

MAR-TRE-14ce9fd6-81
0.114

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COCCC(=O)CCNS(C)(=O)=O

WIL-LEE-364b6ea8-20
0.113

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OCCCCCCCCOc1csc(CCl)n1

MAR-TRE-36bf7dba-86
0.113

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CCCNC(=O)CCOc1ccc(C)cc1

MAK-UNK-5e88aa6a-1
0.113

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CCCCOc1ccc(Cl)cc1CC(=O)Nc1cnccc1C

EDG-MED-0da5ad92-7
0.111

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CCCOC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-11
0.111

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C/C=C(\C)C(=O)OC1C(C)=C2C(C1OC(=O)CCCCCCC)C(C)(OC(C)=O)CC(OC(=O)CCC)C1(O)C2OC(=O)C1(C)O

PRA-UNK-58b85da7-1
0.110

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CO[C@@H]1C[C@@H](COc2cccnc2)N(c2ncccn2)C1

AUS-ARG-7cfdce8f-1
0.110

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CCCCSc1nc(N)cc(N2CCCC(C(=O)N3CCOCC3)C2)n1

MAR-TRE-dab8f6ea-8
0.109

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CCCCC1CC(C(=O)O)[C@H](n2cnc3c(N)ncnc32)O1

LUK-UNK-02ef1050-1
0.108

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CCCCc1nc(-c2nccn2CCN(C)C)c[nH]1

MAT-POS-ea426761-51
0.108

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CCCCC(C(=O)O)C(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-54
0.108

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CCCCC(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-21
0.108

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CCCCCOc1cccc(C(=O)Nc2nc3c(s2)CN(C)CC3)c1

MAT-POS-b5746674-23
0.108

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CCCCn1c(=O)[nH]c(O)c(C2=NN(C(C)=O)C(c3ccccc3OC)C2)c1=O

MAT-POS-b5746674-93
0.108

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CCCCSC(C)C(=O)Nc1ccc(C(N)=O)cc1-n1ccnc1

TAT-ENA-80bfd3e5-38
0.107

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CNc1nccc(N2CC(NC(=O)c3cncnc3)C(OC)C2)n1

MAR-TRE-c317dd82-65
0.107

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CCOC(=O)C(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O

GER-UNI-9e096ee1-1
0.106

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CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O

SHA-THE-408e7524-13
0.105

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CCC(C)C(NC(=O)c1cncnc1)c1cccc(C(=O)O)c1

MAR-TRE-9d18ae8c-80
0.105

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CCCCC(C(=O)Nn1cncc1C1CC1)c1cccc(Cl)c1

JAN-GHE-f4ca5a00-18
0.105

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CCCOc1cccc2c(N3CCC4(C3)C(=O)Nc3ccccc34)ccnc12

UNK-UNK-2ede4078-102
0.104

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CCCCC(C(=O)Nc1cnccc1C)c1cc(Cl)cc(OC2CC(=O)N2)c1

JAN-GHE-f4ca5a00-15
0.103

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CCCCOc1ccc(NC(=O)Nc2ncc([N+](=O)[O-])s2)cc1

GAB-FAC-da17721d-1
0.103

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CCCC1CCC(Oc2ccc(C)cc2)CC1

MAK-UNK-5e88aa6a-2
0.102

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CC(=O)OCCc1c[nH]c2ccc(F)cc12

SAN-PRS-3c4a6997-4
0.101

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CCCOC(=O)CNC(=O)c1conc1CCl

MAR-TRE-a78003aa-97
0.101

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CCCCCCn1c(CN2CCN(c3ccccc3OC)CC2)nc2c1c(=O)[nH]c(=O)n2C

MAR-LAB-ff9967db-15
0.101

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CCNc1ncc(C#N)cc1Nc1ccc2[nH]ccc2c1

GAB-REV-df64cf17-13
0.100

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CCO

JAM-UNK-fcc74568-1
0.100

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CCCOC(=O)CSc1nc(C)c(C)c(C)c1C#N

MAR-TRE-a3327163-10
0.100

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CCCCC(=O)N1CSC[C@H]1C(=O)Nc1ccc(N)nc1

MAR-TRE-74c6519b-50
0.100

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CCCCOC(=O)C1CCC(=O)N1c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-84
0.099

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CCOC(=O)C(NC(=O)c1cncnc1)c1c[nH]c2ccccc12

MAR-TRE-66ac689e-52
0.099

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CCCCc1nc(-c2nccn2CCc2c(C)n[nH]c2C)c[nH]1

MAT-POS-ea426761-55
0.099

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N#Cc1ccccc1OCCCCn1cncn1

MAR-TRE-a3327163-69
0.099

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CCOC(=O)C(CCSC)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-21
0.099

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CCOC(=O)C(CCSC)Nc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-97
0.099

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CCOC(=O)C(c1csc(N)n1)N(O)c1cncnc1

MAR-TRE-85681e92-84
0.099

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CCC(C)C1OC2CCC(C)C2C1OC

JON-UNK-8b39a781-1
0.098

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

MAR-TRE-8a25d817-88
0.098

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CCNc1ccc(-c2cnco2)cn1

ANN-UNI-26382800-2
0.098

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CCCC(=O)NC(CC)Cc1ccccc1

ALE-UNK-fca05062-6
0.098

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CCCC(O)N1CCC(O)CC1

MAK-UNK-5e88aa6a-11
0.098

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CCNc1ncc(C#N)cc1OCc1ccc2[nH]ncc2c1

GAB-REV-df64cf17-3
0.098

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CCOC(=O)C(C#N)N(O)c1cncnc1

MAR-TRE-85681e92-35
0.097

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CCC(C)NC(=O)COc1c(C)cccc1C

ALE-UNK-fca05062-5
0.097

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CCNc1ncc(C#N)cc1OCc1ccc2[nH]ccc2c1

GAB-REV-df64cf17-12
0.096

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CCNc1ncc(C#N)cc1NCc1ccc2[nH]ncc2c1

GAB-REV-df64cf17-2
0.096

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COCCN(C)CCN1CC(NC(=O)c2cncnc2)CC1=O

MAR-TRE-e82e6c98-96
0.096

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CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@H](C)O)[C@H]2O[C@H](SC)[C@@H](O)[C@H](O)[C@H]2O)N(C)C1

MAR-TRE-fffca54f-70
0.096

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CC/C(N)=N\c1cncnc1

SUG-SAT-424020ef-1
0.096

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CCCCc1nc(-c2nccn2CC(F)(F)F)c[nH]1

MAT-POS-ea426761-49
0.096

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CCCC(NC(=O)C(C)N)C(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-56
0.096

View
COC1OC(CNC(=O)N(CCCl)N=O)C(O)C(O)C1O

MAR-UCB-195bc32d-2
0.096

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CCCN1C(=O)[C@@H](CC(=O)O)Sc2ncccc21

MAR-TRE-7f7bb9f0-60
0.096

View
CCNc1ncc(C#N)cc1Oc1nc(-c2ccc(F)cc2)cs1

GAB-REV-df64cf17-8
0.095

View
CCCCc1c(F)ccc(CS(N)(=O)=O)c1C

JOH-IMS-54aa76a2-2
0.095

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CCOCCCNc1oc(COc2ccc(F)cc2)nc1C#N

MAR-TRE-6c5ef77a-75
0.095

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CS(=O)(=O)c1cc(Cl)c2c(N)cncc2c1

EDJ-MED-32ea7ca7-1
0.095

View
CCOC(=O)C1CCCN(CC(=O)Nc2cccnc2)C1

MAR-TRE-2fd8122f-30
0.095

View
CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C

AAR-POS-90191df4-1
0.095

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CCCCc1cccc(CC(=O)Nc2cccnc2)c1O

MAK-UNK-c749d764-14
0.095

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CCCCS(=N)(=O)CCC(C(=O)O)n1ccn(C)c1=[Au+]Cl

MAR-TRE-4f39ef4a-29
0.095

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CCCC1CC(C(=O)NC(C(C)Cl)C2OC(SC)C(O)C(O)C2O)N(C)C1

MAR-UCB-195bc32d-31
0.094

View
CC(=O)OCCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-68
0.094

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

MAR-TRE-8a25d817-34
0.094

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COCCN1C(=O)[C@@H]2C(Cc3c[nH]c4ccccc34)NC3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O

AAR-POS-fca48359-10
0.093

View
COCCN1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O

FAR-UNI-736b943a-8
0.093

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CCCC(C(=O)c1ccc2c(c1)OCO2)N1CCCC1

CHR-UNL-7577488f-1
0.093

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O[Si](O)(Cc1cncc(Cl)c1)c1cccc2[nH]ccc12

JOH-UNI-0304dea8-4
0.093

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CNCCOC(C(=O)Nc1cccnc1)c1ccccc1

ADA-UNI-f8e79267-4
0.093

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Discussion:

Contributor: Maksym Voznyy - Fri, 03 Apr 2020 06:35:39 +0000