Molecule Details

MAK-UNK-4b073b5c-5 View Submission
O=c1nn1
Molecular Properties
SMILES:
O=c1nn1
MW: 56.0
Fraction sp3: 0.0
HBA: 3
HBD: 0
Rotatable Bonds: 0
TPSA: 42.85
cLogP: -1.29
Covalent Warhead: ✗
Covalent Fragment: ✔️

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

LON-WEI-8f408cad-3

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O=c1cn1

MAK-UNK-4b073b5c-1
0.333

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O=C1NC(=O)N1

MAK-UNK-4b073b5c-3
0.250

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N#Cc1nc1=O

MAK-UNK-4b073b5c-6
0.235

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O=C1NCN1

MAK-UNK-4b073b5c-4
0.214

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O=C1CN=CN1

MAK-UNK-4b073b5c-8
0.200

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CN1C(=O)N(C)C1=O

MAK-UNK-4b073b5c-10
0.200

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NC(=O)c1nc(F)c[nH]c1=O

DOM-UNK-a98196c8-1
0.194

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O=C1NCO1

ASH-UNK-e28bb067-4
0.188

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CN1C(=O)NC1=O

MAK-UNK-4b073b5c-11
0.188

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CC1N=CNC1=O

MAK-UNK-4b073b5c-12
0.182

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CCC1N=CNC1=O

MAK-UNK-4b073b5c-13
0.160

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N#Cc1c(Cl)c1=O

ABI-SAT-f7794817-3
0.158

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O=C1NC(=O)N(c2cncnc2)C1=O

MAR-TRE-85681e92-87
0.156

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

MAR-TRE-d3c2bf0e-78
0.154

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NC1C(=O)C1CO

ABI-SAT-2adc218e-6
0.150

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NC(=O)Cc1cncnc1

JOH-IMS-4b4cc7e6-3
0.143

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CN1CC(=O)N(c2cncnc2)C1=O

MAR-TRE-85681e92-72
0.143

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CC(O)C1N=CNC1=O

ASH-UNK-e28bb067-10
0.143

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N#CC1=C(C=S)N=NC1=O

ABI-SAT-897caeb8-1
0.133

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CC(C)=C1CCC(C)CC1=O

MAK-UNK-0cb6a3ad-9
0.129

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CC(C)=C1CC[C@@H](C)CC1=O

AAR-POS-fca48359-17
0.129

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O=c1n(-c2ccccc2)ccn1-c1cccnc1

DAR-DIA-fc970077-3
0.125

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O=C1NC(=O)N(c2c[nH]nc2CCl)C1=O

MAR-TRE-423310b6-35
0.122

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NC(=O)c1nc(Cl)cnc1O

JAS-UND-c13ee042-1
0.121

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NC(=O)c1nc(Br)cnc1O

JAS-UND-c13ee042-2
0.121

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NC(=O)CN1C[C@H](O)CC1=O

MAR-TRE-fffca54f-94
0.121

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N#CCCn1c(=O)n(CCC#N)c(=O)n(CCC#N)c1=O

MAR-TRE-6c5ef77a-6
0.120

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N#Cc1nncs1

MAK-UNK-987948f6-14
0.120

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Cc1nnc(C#N)s1

ABI-SAT-aa268ad7-11
0.120

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O=C1Cc2cc(-c3nnco3)sc2-c2ccccc21

DOU-UNK-b5326f8f-12
0.113

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NC(=O)c1nc(F)c(C=O)nc1O

JAS-UND-c13ee042-4
0.111

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N#CC1CNC(=O)C1

SAD-SAT-edc8a235-2
0.111

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CC(=O)Nc1nnc(S(N)(=O)=O)s1

MAR-TRE-fffca54f-98
0.111

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CS(=O)(=O)C1=NC=C(c2ccc(C(N)=O)cc2)CN1

ABI-SAT-27442b71-3
0.109

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Cc1ccc(NC(=O)Nc2cccnc2)s1

DAR-DIA-842b4336-3
0.109

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NC(=O)c1cc2c(s1)-c1ccccc1C(=O)C2

DOU-UNK-b5326f8f-11
0.109

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NC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-59
0.108

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CC(=O)CC(=O)c1nnc(C#N)s1

ABI-SAT-897caeb8-4
0.108

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CC(C)(C)c1nc(O)c(C(N)=O)nc1F

JAS-UND-c13ee042-3
0.108

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NCc1ccc(C(N)=O)cc1

KEN-ILL-f8fa3277-1
0.107

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O=c1[nH]c2cccnc2n2cnnc12

MAR-TRE-67513f76-59
0.106

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Nc1ncn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(=O)n1

MAR-TRE-fffca54f-24
0.106

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CC1(C)OC(=O)N(c2cncnc2)C1=O

MAR-TRE-85681e92-43
0.105

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O=C1C2CC=CCC2C(=O)N1c1cncnc1

MAR-TRE-85681e92-62
0.105

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Nc1ncn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)n1

MAR-TRE-fffca54f-58
0.104

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NCCNc1ccc(NCCN)c2c1C(=O)c1ccncc1C2=O

MAR-TRE-fffca54f-7
0.104

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O=C(CCl)NCc1cn(F)nn1

SAD-SAT-1b030f84-2
0.103

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CC(CC(=O)O)(CC(=O)O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-87
0.103

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NC(=O)CC(Nc1cncnc1)C(=O)O

MAR-TRE-85681e92-73
0.103

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

MAR-TRE-85681e92-82
0.103

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CC(C(N)=O)c1ccc(C#N)nc1

MAK-UNK-9955b1f3-10
0.103

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COC(=O)c1ccc(C(N)=O)cc1

SAN-PRS-c955de36-1
0.100

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NC(=O)CCc1nc(O)oc1CCl

MAR-TRE-8a25d817-69
0.100

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N#CCC(N)=O

MAK-UNK-4b073b5c-24
0.100

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NC1=CS(=O)(=O)C1

ABI-SAT-4a04da85-1
0.100

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N#CC1=NCC1

ABI-SAT-95eab675-4
0.100

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Nc1cncnc1

AAR-POS-d2a4d1df-18
0.100

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C=C1CCN(c2ccc(C(F)(F)F)cc2)C1=O

MAR-UNK-2ebea07b-1
0.100

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O=C1Nc2ccccc2NC(=O)c2ccccc21

JEF-THE-add32b9a-1
0.100

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Cn1cnnc1CNC(=O)Nc1cc(C(F)(F)F)c[nH]c1=O

JAG-UCB-ef2c0e8e-7
0.098

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O=C(O)CC1SC(NC(=O)c2cncnc2)=NC1=O

MAR-TRE-be9ff7d2-20
0.098

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N#Cc1cncc(Nc2c(Nc3cccnc3)c(=O)c2=O)c1

JAN-UNI-2e92c4b1-1
0.098

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Cc1ccc(C#N)c(SCC(N)=O)n1

MAR-TRE-a3327163-37
0.098

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NC(=O)NCC(Nc1cncnc1)C(=O)O

MAR-TRE-85681e92-88
0.098

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CC(=O)Nn1cnc(=O)c(C#N)c1

MAR-TRE-3724962b-26
0.098

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Cn1c(=O)c2c(ncn2CCO)n(C)c1=O

MAR-TRE-fffca54f-83
0.098

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

MAR-TRE-423310b6-51
0.098

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NC(=O)CCC(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-77
0.098

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CC1CCC(C(C)C)C(=O)C1

MAK-UNK-0cb6a3ad-7
0.097

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CSc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-7
0.097

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O=C1c2cccc(O)c2C(=O)c2c(O)cccc21

MAR-TRE-ebcc4ad6-46
0.097

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O=C(O)CN(CC(=O)O)c1cncnc1

MAR-TRE-85681e92-81
0.097

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Cc1cc2c(=O)n(C)c(SCC#N)nc2s1

MAR-TRE-0fda4e82-35
0.096

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Cn1c(=O)c2cc(NC(=O)CN)cnc2n(C)c1=O

MAR-TRE-7f7bb9f0-43
0.096

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O=C1c2ccncc2C(=O)N1c1cncnc1

MAR-TRE-85681e92-27
0.095

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NC(=O)c1nc(O)c2ccc(F)n2n1

MAN-SYN-45e45961-5
0.095

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NC(=O)c1nc(O)c2ccc(Cl)n2n1

MAN-SYN-45e45961-10
0.095

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CC1=N/C(=C\c2sccc2C)C(=O)O1

MAT-POS-ea426761-8
0.095

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Cn1nnnc1NC(=O)Cc1csc(C(C)(C)C)n1

JAG-UCB-a3ef7265-11
0.094

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Cc1ccncc1N1C(=O)CCN(CC(=N)N)C1=O

KIM-UNI-60f168f5-3
0.094

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Cc1ccncc1N1C(=O)CCN(CC(N)=O)C1=O

KIM-UNI-60f168f5-4
0.094

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N#CC1CCC(O)CC1=O

ABI-SAT-2adc218e-3
0.094

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NC(=O)c1nc(F)cn(CC(=O)N2CCC(C(=O)N3CCCCC3)CC2)c1=O

JON-CHE-41f76505-1
0.094

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O=c1ccc2c3ccc(=O)c4c(O)ccc(c5ccc(O)c1c52)c43

MAR-UNI-c84db004-6
0.094

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Cc1nc(SCC(N)=O)c(C#N)c(C)c1C

MAR-TRE-0fda4e82-22
0.093

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Cc1ccncc1N1C(=O)CCNC1=O

KIM-UNI-60f168f5-2
0.093

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C=CC(=O)NC(C(N)=O)c1cccnc1

NIM-UNI-bb9030bf-16
0.093

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O=C1N(c2ccccc2)CCN1c1cccnc1

DAR-DIA-fc970077-1
0.093

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O=c1ccn(-c2cccc(Cl)c2)c(=O)n1-c1cccnc1

PET-UNK-4dc48bbe-5
0.093

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N=C(N)NCCCCC(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-53
0.093

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Cc1ccncc1NC(=O)CN1CCCC1=O

BEN-DND-22e6b372-4
0.093

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Cn1nc(-c2ccc(C(F)(F)F)cc2)nc2c(=O)n(C)c(=O)nc1-2

MAT-POS-1e0c1c67-1
0.093

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Cc1cccn2c(=O)c(-c3nn[nH]n3)cnc12

TIM-UNK-4ca1325a-1
0.093

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Cc1ccncc1N1C(=O)CCN(CCC(N)=O)C1=O

KIM-UNI-60f168f5-6
0.093

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Cc1ccncc1N1C(=O)CCN(CCC(=N)N)C1=O

KIM-UNI-60f168f5-5
0.093

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O=C(CN1CCNCC1=O)NC(=O)c1cncnc1

MAR-TRE-be9ff7d2-44
0.093

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NC[C@H](N)[C@H]1OC(=O)C(N)=C1N

VIT-BIO-07fc9ad0-1
0.091

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NC(=O)NC(NC(=O)Nc1cncnc1)C(=O)O

MAR-TRE-85681e92-71
0.091

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

ASH-UNK-e28bb067-2
0.091

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Cc1[nH]ncc1N1CCC(c2ccc(Cl)c(Cl)c2)C1=O

JUL-TUD-06b2044f-15
0.091

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Discussion:

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