Molecule Details

AAR-POS-5507155c-4 View Submission
N=C(S)c1ncc[nH]1
Molecular Properties
SMILES:
N=C(S)c1ncc[nH]1
MW: 127.172
Fraction sp3: 0.0
HBA: 2
HBD: 3
Rotatable Bonds: 1
TPSA: 52.53
cLogP: 0.66487
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Enamine BB: EN300-378593
Mcule: MCULE-3264893606
MolPort: MolPort-022-291-286

imine

imine

Thiols

Filter74_thiol

thiols

acyclic C=N-H

thiol

Imine 3

imine 1

thioles_(not_aromatic)

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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Sc1ncc[nH]1

JOH-UNI-163e1b3e-2
0.379

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N=C(S)c1ncccn1

AAR-POS-5507155c-3
0.344

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N#Cc1ncc[nH]1

AAR-POS-f650c5f2-2
0.294

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CCC(C)SSc1ncc[nH]1

JOH-UNI-163e1b3e-1
0.244

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O=C(NC(Cc1ncc[nH]1)c1ccccc1)c1cncnc1

MAR-TRE-8190bb11-6
0.212

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c1ccc(CCSSc2ncc[nH]2)cc1

ANT-OPE-7b1b1664-1
0.212

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NC(=O)Cc1cncnc1

JOH-IMS-4b4cc7e6-3
0.200

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OCc1cncnc1

JOH-IMS-4b4cc7e6-2
0.200

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OCC(CO)Nc1cncnc1

MAR-TRE-85681e92-83
0.190

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

MAR-TRE-85681e92-81
0.190

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O=C(NCc1ccccc1)C(c1cccnc1)N(Cc1c(O)ccc2c1CCCC2)C(=O)c1ncc[nH]1

ALP-POS-780445ae-7
0.189

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O=C(CSc1ccccn1)N(c1ncc[nH]1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-11
0.189

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O=C(NC(c1ccc(F)cc1)c1ncc[nH]1)c1cncnc1

MAR-TRE-66ac689e-42
0.188

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O=C(Cc1cncnc1)Nc1cccnc1

SAD-SAT-24589cd1-4
0.182

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(-c2ncc[nH]2)c1

RAL-THA-6b94ceba-9
0.178

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

DOM-UNK-a98196c8-1
0.178

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CC(C)(C)c1ccc(N(C(=O)c2ncc[nH]2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-02c6a514-46
0.176

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N=C(N)Cc1ncncc1N

SUG-SAT-424020ef-2
0.174

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

BUT-SEX-9e782cc8-2
0.173

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O=C(Cc1cncnc1)NCN1CCNCC1

MAK-UNK-748f8b7a-5
0.172

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Oc1ccccn1

AAR-POS-0daf6b7e-37
0.171

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CC(=O)N(CC(=O)O)c1cncnc1

MAR-TRE-85681e92-77
0.170

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OC1CCC(Cc2csc3c(CCc4ncc[nH]4)c[nH]c23)CC1

SAL-INS-3161d1be-4
0.169

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Cc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)c1ncc[nH]1)c1ccc(C(C)(C)C)cc1

ALF-EVA-719172df-5
0.168

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O=C(Cc1cncnc1)CN1CCOCC1

MAK-UNK-748f8b7a-11
0.167

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NCc1cncnc1

JOH-IMS-4b4cc7e6-1
0.167

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CC[C@H](c1cncnc1)[C@H](O)N(C)C

JOH-IMS-4b4cc7e6-4
0.167

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

MAT-POS-ea426761-51
0.164

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CC(=O)N(CC(N)=O)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-92
0.164

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N=C(Nc1ccc(F)cc1)Nc1cccnc1

ISA-SCH-8e98219b-1
0.164

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O=C(Cc1cncnc1)CN1CCNCC1

MAK-UNK-748f8b7a-1
0.164

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O=C(CSc1ccccn1)N(c1ncc[nH]c1=O)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-65
0.163

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O=C(Cc1cc(Cl)cc(-c2ncc[nH]2)c1)Nc1cncc2ccccc12

RAL-THA-1d44ff04-7
0.163

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COc1cc(CNC(=O)Cc2ncc[nH]2)c2ccccc2n1

BAR-COM-4e090d3a-22
0.162

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O=C(O)CN(Cc1cc(C(=O)O)ccc1O)c1cncnc1

MAR-TRE-85681e92-98
0.161

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

MAR-TRE-e82e6c98-72
0.161

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O=C(CC(=O)Nc1ccncc1)Nc1ccccc1

GIA-UNK-3f36037a-7
0.160

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ON(Cc1ccncc1)c1cncnc1

MAR-TRE-85681e92-79
0.160

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O=C(O)c1ccnc(S(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-be9ff7d2-58
0.159

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CNC(=O)c1ccc(CS(=O)(=O)NC(=O)c2cncnc2)cc1

MAR-TRE-4f781e27-25
0.159

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O=C(Cc1cncnc1)N1CCc2ccccc21

SAD-SAT-24589cd1-7
0.159

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O=C(CC1CCCCC1)Nc1c(F)ncc2[nH]ccc12

SID-ELM-b654bfa2-11
0.157

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O=C(CC1CCCCC1)Nc1c(Cl)ncc2[nH]ccc12

SID-ELM-8b394441-21
0.157

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COC(=O)Cn1c(=O)[nH]c2cccnc2c1=O

MAR-TRE-7f7bb9f0-100
0.156

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OCc1ccncc1-c1nc[nH]c1CCl

MUS-SCH-c2f96c06-14
0.155

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O=C(CCc1nc2ncccc2[nH]1)Nc1cccnc1

MAR-TRE-9c797165-12
0.155

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O=C(O)CNC(=O)CNc1cncnc1

MAR-TRE-85681e92-61
0.154

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N#Cc1cc(O)nc2[nH]ccc12

MAR-TRE-3159af1a-83
0.154

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N#Cc1ncc(O)cn1

MAK-UNK-ed378e62-4
0.154

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OCC(O)C(O)C(O)C(O)CNc1cncnc1

MAR-TRE-85681e92-97
0.154

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O=C(Cc1cc2[nH]cc(CCc3ncc[nH]3)c2s1)Nc1c[nH]cn1

SAL-INS-cba98abe-6
0.154

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O=C(Cc1c[nH]cn1)Nc1cc2[nH]cc(CCc3ncc[nH]3)c2s1

SAL-INS-cba98abe-7
0.154

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Cc1nn2cc(Br)cnc2c1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-c317dd82-84
0.153

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O=C(Cc1cncnc1)NC1CCCNC1

MAK-UNK-748f8b7a-7
0.153

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O=C(Nc1ccccc1)C(c1cccnc1)N(C(=O)c1ncc[nH]1)c1ccc(-c2n[nH]c3c2COCC3)cc1

ALP-POS-780445ae-8
0.152

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CC/C(N)=N\c1cncnc1

SUG-SAT-424020ef-1
0.152

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

ABI-SAT-27442b71-2
0.152

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O=C(Nc1c[nH]cn1)Nc1cc2[nH]cc(CCc3ncc[nH]3)c2s1

SAL-INS-cba98abe-2
0.152

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OCc1ccncc1-c1nc[nH]c1C[C@H](O)CCl

MUS-SCH-c2f96c06-6
0.152

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Clc1cncc(OCc2cccc3[nH]ccc23)c1

GIA-UNK-b9c616ea-2
0.152

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CS(=O)(=O)c1cc(CNC(=O)c2cncnc2)ccn1

MAR-TRE-be9ff7d2-17
0.152

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Nc1cncnc1

AAR-POS-d2a4d1df-18
0.152

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Clc1cncc(OCc2cccc3[nH]ccc23)c1

RYA-MOD-343ecd80-1
0.152

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ON(Cc1cccnc1)c1cncnc1

MAR-TRE-85681e92-95
0.151

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COC(=O)C(Nc1cnc(CCl)[nH]1)C(=O)OC

MAR-TRE-87acfbcc-12
0.151

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O=C(O)CN(CC(=O)O)CC(=O)Nc1cncnc1

MAR-TRE-85681e92-22
0.151

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O=C(Cc1cncnc1)NC(=O)C1CC1

MAK-UNK-748f8b7a-14
0.151

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N#Cc1nc(O)c[nH]1

MAK-UNK-7732b35b-3
0.150

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COCc1ncc(C(=O)O)c(NC(=O)c2cncnc2)n1

MAR-TRE-be9ff7d2-15
0.149

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O=C(NC(Cc1ccnc(Br)c1)C(=O)O)c1cncnc1

MAR-TRE-66ac689e-81
0.149

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CN(Cc1ccccn1)C(=O)N1CCCCNS(=O)(=O)CC1

RIC-ARG-a8e88843-1
0.149

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CN1CCN(C(=O)Cc2cnc3[nH]cccc2-3)CC1(C)C

TIM-INF-fd8b8e92-1
0.149

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O=C(S)C1CCN(Cc2ccccc2)CC1

GIA-UNK-5ec6c2b8-3
0.148

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O=C1c2ccncc2C(=O)N1c1cncnc1

MAR-TRE-85681e92-27
0.148

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CCOC(=O)CN(C(C)=O)c1cncnc1

MAR-TRE-85681e92-55
0.148

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

MAR-TRE-87acfbcc-57
0.148

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O=C(NC(=S)CN1C(=O)CNC1=O)c1cncnc1

MAR-TRE-be9ff7d2-94
0.148

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NC(Cc1c[nH]c2ncccc12)C(=O)O

MAR-UCB-195bc32d-13
0.148

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O=C(Nc1ccccc1)Nc1c(Cl)ncc2[nH]ccc12

SID-ELM-8b394441-10
0.147

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N#Cc1cs[nH]1

ABI-SAT-f7794817-1
0.147

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O=C(Cc1c[nH]c2ncccc12)NCc1ccc(Cl)cc1

TRY-UNI-1fd04853-7
0.147

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O=C(NC(Cc1c[nH]c2cccnc12)C(=O)O)c1cncnc1

MAR-TRE-be9ff7d2-9
0.147

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2ncc[nH]2)c1

RAL-THA-6b94ceba-1
0.146

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CCc1cc(Cl)nc(Cl)c1C1=CN(CN2CCCC2=O)[C@H](c2ncc[nH]2)C=C1

BEN-VAN-5787f7d3-2
0.146

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NCC(=O)CNc1cncnc1

MAR-TRE-85681e92-93
0.146

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O=C(CC(=O)Nc1cccnc1)Nc1cccnc1

MAR-TRE-67513f76-81
0.146

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

MAR-TRE-423310b6-72
0.145

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CC(=O)N(CC(=O)O)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-69
0.145

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O=C(NCCN1CCS(=O)(=O)CC1)c1cncnc1

MAR-TRE-e82e6c98-47
0.145

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O=C(O)c1ccc(Cn2c(=O)c(=O)[nH]c3cccnc32)cc1

MAR-TRE-74c6519b-23
0.145

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O=C(CC1CCCCC1)Nc1cncc2[nH]ccc12

SID-ELM-2583a2cd-1
0.145

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O=C(NS(=O)(=O)c1[nH]cc2c1CCS2(=O)=O)c1cncnc1

MAR-TRE-66ac689e-17
0.145

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N=C(N)CCCN(C(=O)Nc1cccnc1)c1ccccc1

EMI-TUK-a58865cc-7
0.145

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OC1C(CI)OC(n2cnc3c(Nc4cncnc4)ncnc32)C1O

MAR-TRE-85681e92-44
0.145

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CC(=O)N1CCc2c(nc(-c3ccncc3)nc2NC(C)c2ncc[nH]2)C1

MAT-POS-ea426761-83
0.145

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O=C(Nc1ccncn1)Nc1cc2[nH]cc(CCc3ncc[nH]3)c2s1

SAL-INS-3161d1be-2
0.145

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CC(=O)N1CCN(CNC(=O)c2cnccc2C)CC1

BEN-DND-6de5dfa0-26
0.143

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

MAK-UNK-7732b35b-13
0.143

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NC(=O)C(CO)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-73
0.143

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O=C(CSc1ccccn1)N(c1ccc[nH]1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-2
0.143

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Discussion:

Contributor: Aaron Morris, PostEra - Thu, 07 May 2020 04:00:59 +0000