Molecule Details

MAK-UNK-4b073b5c-2 View Submission
N#S1=NC=CN1
Molecular Properties
SMILES:
N#S1=NC=CN1
MW: 101.0
Fraction sp3: 0.0
HBA: 3
HBD: 1
Rotatable Bonds: 0
TPSA: 48.18
cLogP: 0.26
Covalent Warhead: ✗
Covalent Fragment: ✔️

O=C(CCl)N1CCN(S(=O)(=O)c2cccs2)CC1

LON-WEI-8f408cad-3

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CNc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-9
0.158

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Cc1ccncc1NC(=O)CC#N

ASH-SAT-43770c7d-9
0.140

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N#Cc1cs[nH]1

ABI-SAT-f7794817-1
0.138

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N#Cc1ncc[nH]1

AAR-POS-f650c5f2-2
0.118

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N#Cc1nncs1

MAK-UNK-987948f6-14
0.118

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N#Cc1ncc(F)s1

ABI-SAT-aa268ad7-10
0.114

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N#Cc1ncc(Oc2cncnc2)cn1

MAK-UNK-ed378e62-40
0.114

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N#Cc1c[nH]nc1Cc1cccnc1

STE-UNK-dfade101-1
0.111

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N#Cc1nc(O)c[nH]1

MAK-UNK-7732b35b-3
0.111

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Cc1cnc(C#N)[nH]1

MAK-UNK-7732b35b-1
0.111

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ON(Cc1ccncc1)c1cncnc1

MAR-TRE-85681e92-79
0.106

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CN(c1nccnc1C#N)S(C)(=O)=O

DRV-UNK-7620afc8-1
0.106

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CNc1cnc(C#N)nc1

MAK-UNK-ed378e62-10
0.105

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O=C(Oc1cncc(Cl)c1)c1cccc2[nH]nnc12

JON-UIO-25071d63-1
0.104

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N#Cc1ncc(-c2cccs2)[nH]1

MAK-UNK-7732b35b-14
0.104

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Nc1cncnc1

AAR-POS-d2a4d1df-18
0.103

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Nc1[nH]cc2c(C(=O)Oc3cncc(Cl)c3)cccc12

JON-UIO-314afe9d-3
0.103

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Cc1ccnc(C#N)n1

MAK-UNK-ed378e62-1
0.103

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N#Cc1nccc(-c2ccncn2)n1

MAK-UNK-ed378e62-11
0.102

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N#CC1C=NN=S1C(F)(F)F

ABI-SAT-2adc218e-1
0.100

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O=C1CN(c2c[nH]nc2CCl)C(=O)N1

MAR-TRE-423310b6-51
0.100

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N#CC1C=NC1

MAK-UNK-9b4e5ff2-7
0.100

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NC1=S(CO)C(O)=S(CO)c2[nH]cnc21

BUT-SEX-9e782cc8-2
0.100

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CSc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-7
0.100

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N#Cc1ccc2c(n1)C(C(F)(F)F)N2

ABI-SAT-aa268ad7-6
0.100

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COc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-5
0.100

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O=C(O)C(CCl)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-42
0.098

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CC(NC(=O)c1cncnc1)c1ccc(S(=O)(=O)N(C)C)cc1

MAR-TRE-66ac689e-3
0.097

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N#Cc1cncc(-c2ccc3c(c2)C(=O)C(=O)N3)c1

NAU-LAT-b0463c38-7
0.097

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Sc1ncc[nH]1

JOH-UNI-163e1b3e-2
0.097

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O=C1CN=CN1

MAK-UNK-4b073b5c-8
0.097

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COC(=O)C(Nc1c[nH]nc1CCl)C(=O)OC

MAR-TRE-423310b6-26
0.096

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N#Cc1ncc(-c2cncnc2)cn1

MAK-UNK-ed378e62-38
0.095

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N#Cc1ccncc1NC(=O)CCl

MAK-UNK-6ca90168-29
0.094

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N#CC1=NC=CC1CNC(=O)CCl

YOI-UNK-4c10088f-2
0.094

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O=C(Nc1ccccc1)Nc1c(F)ncc2[nH]cnc12

SID-ELM-b654bfa2-19
0.094

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O=C(Nc1ccccc1)Nc1c(Cl)ncc2[nH]cnc12

SID-ELM-8b394441-13
0.094

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N#Cc1ncccn1

AAR-POS-f650c5f2-3
0.094

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Cc1[nH]sc1C#N

ABI-SAT-27442b71-1
0.094

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Oc1ccccn1

AAR-POS-0daf6b7e-37
0.094

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CCNCc1cn(C)nn1

AAR-POS-0daf6b7e-34
0.093

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CS(=O)(=O)C1=NC=CC(O)N1

ABI-SAT-27442b71-2
0.093

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NS(=O)(=O)c1ccc(-c2ccncc2)cc1

WAR-XCH-b72a1bbc-2
0.093

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CNc1ccnc(C#N)n1

MAK-UNK-ed378e62-9
0.093

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CC1(C)CCC(NC(=O)c2cncnc2)(C(=O)O)CC1

MAR-TRE-9d18ae8c-96
0.093

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CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1

MAR-TRE-fffca54f-32
0.093

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O=C(Oc1cncc(Cl)c1)c1ccco1

OLE-CAR-5b17bec5-1
0.093

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NCc1cncnc1

JOH-IMS-4b4cc7e6-1
0.091

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OCc1cncnc1

JOH-IMS-4b4cc7e6-2
0.091

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N#Cc1ncc(NC(=O)CCl)c(NC(=O)CCl)n1

MAK-UNK-72659d64-9
0.091

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Cc1ccncc1NC(=O)CCCBr

ALE-HEI-f28a35b5-12
0.091

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N#CC1=NNC1O

ABI-SAT-95eab675-2
0.091

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CC1N=CNC1=O

MAK-UNK-4b073b5c-12
0.091

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Cc1ccncc1NC(=O)CC1(c2cccc(S(N)(=O)=O)c2)CCC1

CHR-SOS-e960e883-6
0.091

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CSc1ccnc(C#N)n1

MAK-UNK-ed378e62-7
0.091

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O=C(Oc1cncc(Cl)c1)c1cccc2c[nH]cc12

JON-UIO-314afe9d-1
0.090

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COC(=O)Nc1sc(C)nc1-c1ccccc1

AAR-POS-0daf6b7e-35
0.089

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Cc1ccc2[nH]c(SCC#N)nc2c1

MAR-TRE-1c920f6f-52
0.089

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Cc1ccc(NC(=O)Nc2cn[nH]c2)cc1C

CAS-DEP-751a2458-5
0.089

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OCc1ccncc1-c1nc[nH]c1CCl

MUS-SCH-c2f96c06-14
0.089

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N#CCS(=O)(=O)C1CN=CN1

ABI-SAT-37d087dc-1
0.089

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N#Cc1ncc(Sc2cncnc2)cn1

MAK-UNK-ed378e62-41
0.089

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NCC(=O)CNc1cncnc1

MAR-TRE-85681e92-93
0.089

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Cc1ccncc1NC(=O)CC1(c2cccc(S(N)(=O)=O)c2)CCCC1

CHR-SOS-e960e883-5
0.089

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O=C(Oc1cncc(Cl)c1)c1cccc2[nH]cnc12

NAU-LAT-356bd3c2-11
0.088

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O=C(Oc1cncc(Cl)c1)c1cccc2[nH]cnc12

JOH-UNI-f0df842c-2
0.088

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N#CCSc1nc2cc(Cl)ccc2[nH]1

MAR-TRE-6c5ef77a-54
0.088

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CC(C(C#N)C(N)=O)C(C#N)C(=O)Nc1cncnc1

MAR-TRE-85681e92-52
0.088

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O=C(O)C(CS(=O)(=O)O)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-82
0.088

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O=C(Oc1cncc(Br)c1)c1ccccn1

MAR-LAB-ca4662a6-10
0.088

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CCCNC1=NCC(C#N)C=C1CC1C(C)NC2=NC=CCC21

JON-UIO-cc955e79-3
0.087

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N#Cc1ncc(Cc2cncnc2)cn1

MAK-UNK-ed378e62-39
0.087

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N#Cc1ncc(Nc2cncnc2)cn1

MAK-UNK-ed378e62-42
0.087

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N#Cc1ncc(-c2cnc[nH]2)[nH]1

MAK-UNK-7732b35b-13
0.087

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COC(=O)C(C(=O)Nc1cnccc1C)c1cccc(Cl)c1

MAT-POS-1e5f28a7-1
0.087

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O=C(NC(C(=O)Nc1cn[nH]c1)c1ccccc1)c1cncnc1

MAR-TRE-8190bb11-14
0.087

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Cc1ccncc1NC(=O)c1ccncc1NC(=O)Nc1ccccc1

MAK-UNK-129dcd6f-15
0.087

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N#Cc1ncc(-c2cccs2)cn1

MAK-UNK-ed378e62-26
0.087

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Nc1cnc2c(c1C(=O)NC(=O)Oc1cncc(Cl)c1)C=CNC2

FAW-UNI-22767737-4
0.086

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Cc1ccncc1NC(=O)CC1(c2cccc(S(N)(=O)=O)c2)CCCCC1

CHR-SOS-e960e883-4
0.086

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Cc1nc(CN2CCN(C(=O)CCl)CC2)cs1

SAD-SAT-5b1897b2-2
0.086

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CN(C)C(NC(=O)Cc1cncnc1)C1CCC1

MAK-UNK-748f8b7a-3
0.086

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Cc1ccncc1NC(=O)CCCCC(=N)N

PET-SGC-6e7c5dc0-1
0.086

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N#CCCSCc1nc2ccccc2[nH]1

MAR-TRE-14ce9fd6-30
0.086

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O=C(Nc1cccc(S(=O)(=O)Nc2cn[nH]c2)c1)c1cncnc1

MAR-TRE-66ac689e-25
0.086

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O=C(Oc1cncc(Cl)c1)c1cccc2c(C(=O)O)[nH]cc12

JON-UIO-314afe9d-6
0.086

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Cc1ccncc1NC(=O)Cc1ccccc1Cc1ccccn1

THO-SYG-cc9e9a11-1
0.086

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O=C(Cc1ccccc1Cc1ccccn1)Nc1cnccc1CO

THO-SYG-cc9e9a11-5
0.086

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Cc1nnc(C#N)s1

ABI-SAT-aa268ad7-11
0.086

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O=C(Oc1cncc(Cl)c1)c1cccc2[nH]c(=O)ccc12

GIA-UNK-3883fa4f-3
0.086

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N#Cc1ccc2c(n1)S(=O)(=O)N2

ABI-SAT-aa268ad7-5
0.085

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COc1cc(OC)[n+](C)c(C#N)n1

AAR-RCN-390aeb1f-1
0.085

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CN(c1cncnc1)c1cnc(C#N)nc1

MAK-UNK-ed378e62-43
0.085

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O=C(NC(c1ccncc1)c1ccc(F)cc1)c1cncnc1

MAR-TRE-66ac689e-58
0.085

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CC(NC(=O)c1cncnc1)c1ccc(S(C)(=O)=O)cc1

MAR-TRE-8190bb11-5
0.085

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N#CC(NC(=O)c1cncnc1)c1ccc(Br)cc1

MAR-TRE-92684b97-63
0.085

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CC1(C)CCCC(NC(=O)c2cncnc2)(C(=O)O)C1

MAR-TRE-9d18ae8c-95
0.085

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Cc1cccc([C@H](C)C(=O)Nc2ccn[nH]2)c1

JAG-UCB-cedd89ab-5
0.085

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O=C1Nc2c(cc(-c3ccncc3)cc2C(F)(F)F)C1=O

NAU-LAT-ec9c7557-2
0.085

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N#CC(NC(=O)c1cncnc1)c1ccc(Cl)cc1

MAR-TRE-4f781e27-70
0.085

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Discussion:

Contributor: Maksym Voznyy - Fri, 22 May 2020 06:26:43 +0000