Molecule Details

ALI-UNA-2b043f64-1 View Submission
CC1CC(CN(C)C(=O)NC2CC2C(C)C2NC3CN(CCN3C3CCC(S(C)(=O)=O)CC3)N2)NO1
Molecular Properties
SMILES:
CC1CC(CN(C)C(=O)NC2CC2C(C)C2NC3CN(CCN3C3CCC(S(C)(=O)=O)CC3)N2)NO1
MW: 527.33
Fraction sp3: 0.96
HBA: 9
HBD: 4
Rotatable Bonds: 7
TPSA: 118.28
cLogP: 0.07
Covalent Warhead: ✗
Covalent Fragment: ✗

gte_4_basic_N

hydrazine

Methylendiamines (2)

Methylendiamines (3)

Filter20_hydrazine

CC1CC(CNC(=O)CN2CCCC(Cl)C2)NO1

ALE-WAB-91866d3a-2
0.223

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CC1CC(CNC(=O)CN2CCCC(F)C2)NO1

ALE-WAB-91866d3a-1
0.211

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CC1CC(CNC(=O)CN2CCCC(Br)C2)NO1

ALE-WAB-91866d3a-3
0.211

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CC(O)NCCC1=C2C=C(F)C(C(CBr)CCNC(OOS(C)(O)c3ccc(N4CCNCC4)cc3)C(Cc3ccc(O)cc3)NC(C)O)=CC2N=C1

JES-UNI-b85e50eb-1
0.177

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CC1C(O)CCCN1C(c1ccccc1)c1cc(CN(C)C(=O)NC2CC2)no1

IFT-SAT-023cfffe-4
0.172

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Cn1ncc2c(=O)[nH]c(CN3CCCC(C(=O)c4ccccn4)C3)nc21

MAR-TRE-c8530538-95
0.172

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CO[C@@H]1COC[C@H]1NC(=O)N1CCC[C@@H]1CN

RAF-POL-f691468c-2
0.169

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CC(C1=CCN(C(=O)CCl)C=C1)C1CNC(S(C)(=O)=O)C(C#N)C1

ABI-SAT-96764fe8-1
0.168

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CNC1C=C(C(C2CCPC2)C2CNC(S(N)(=O)=O)C(C#N)C2)C=CN1C(=O)CCl

YOI-UNK-144e4c15-4
0.168

View
Cc1ccncc1N1C(=O)C(c2cccc(C#N)c2)CCN1C(=O)CCl

MIC-UNK-e8a42ca9-1
0.167

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Cc1cc(CN(C)C(=O)NC2CC2N)no1

RAF-SAT-b3ff87a1-1
0.167

View
Cc1cc(CN(CCS(=O)(=O)C2CCCCC2)C(=O)N[C@H]2C[C@@H]2CCCCl)no1

ALI-DIA-59c2fdb0-1
0.166

View
CS(=O)(=O)C1CCC(CF)C(C#N)C1

ABI-SAT-ddc50085-3
0.162

View
CN(CC1COc2ccccc2O1)C(=O)c1cc(=O)[nH]c2ccc(F)cc12

MAT-POS-590ac91e-33
0.162

View
CCC(C(=O)NC1C2CCCCN(C(=O)C3CCOC3C)C21)C(C)C

UNK-CYC-68f84b31-16
0.162

View
Cc1ccccc1N(C)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-59
0.161

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O=C(Nn1nnc2ccccc21)N(Cc1ccoc1)c1ccc(N2CCCCC2)cc1

ALP-POS-bad7201a-2
0.161

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CN(CC1COc2ccccc2O1)C(=O)c1cc(=O)[nH]c2cc(F)ccc12

MAT-POS-590ac91e-34
0.161

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CN(C)C(=O)c1nn(C2CCOCC2)cc1CNC(=O)c1cncnc1

MAR-TRE-c317dd82-67
0.161

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CC(N)C1CCCN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)C1

MAR-TRE-3159af1a-62
0.161

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CC(C)Cn1cc(NC(=O)Nc2ccc(N3CCC(C)CC3)cc2)c2ccccc2c1=O

MAT-POS-2492181e-8
0.160

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CNCC1CCCN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)C1

MAR-TRE-3159af1a-63
0.159

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Cn1ccc(CN(C(=O)Nn2nnc3ccccc32)c2ccc(N3CCCCC3)cc2)c1

ALP-POS-bad7201a-12
0.159

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

MAR-TRE-dab8f6ea-8
0.159

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C=CCN[C@H]1C[C@@H]1NC(=O)N(CNS(=O)(=O)C1CCCCC1)Cc1cc(C)on1

ALI-DIA-59c2fdb0-4
0.159

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CC1CCCC(C2CN(C(=O)CS)CCN2C2CCCCC2N2CCOCC2)C1

KAT-FAI-9b65c29e-3
0.158

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CC(=O)N1CCN(C(=O)CC[C@@H]2CCC[C@H]2C[C@@H]2CCC[C@H]2[C@H](C)C2CCOCC2)CC1

JON-UNI-2a110085-1
0.158

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CC1CN(CC2CCCN2C(=O)c2cccc(-n3ncc(C#N)c3N)c2)CC(C)O1

UNK-CYC-68f84b31-27
0.158

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CN(Cc1csc(S(N)(=O)=O)n1)C(=O)NCN1CCC(O)CC1

MAK-UNK-1cb0e944-10
0.158

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CN(C)C(=O)c1ccc2cncc(NC(=O)C3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)c2c1

EDJ-MED-378a25ea-8
0.158

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CC(CF)C(=O)NC1C2CCCCN(C(=O)c3ccc(C#N)[nH]3)C21

UNK-CYC-68f84b31-69
0.157

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COc1ccc(N2CCN(C(=O)CN(C)S(=O)(=O)c3ccc4c(c3)NC(=O)C(C)S4)CC2)cc1

MAR-LAB-ff9967db-32
0.157

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CCNc1ncc(C#N)cc1N(CN1CCNCC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-13
0.156

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Cc1ccc(S(=O)(=O)N2CCC(NC(=O)N(C)Cc3cc(C)on3)CC2)cc1

SIM-SYN-3099a863-1
0.156

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CN(Cc1cc(CC2C(O)CCCN2Cc2ccccc2)on1)C(=O)NC1CC1

IFT-SAT-023cfffe-1
0.155

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CC(=O)S(=O)(=O)NCCC1CN(CNC(C)Oc2ccc(C)cc2)CC2(CCC=N2)N1C(=O)CC1(NC(=O)NC2CC2)CN=C2N=CC=CC21

JON-FRA-14bedea0-1
0.155

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CCNc1ncc(C#N)cc1N(CN1CCC(O)CC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-6
0.154

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CCCC(CC)C(=O)NC1C2CCCCN(C(=O)c3ccc(C#N)[nH]3)C21

UNK-CYC-68f84b31-56
0.154

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CCOCC1CN1CC(=O)N(CNS(=O)(=O)C1CCCCC1)Cc1cc(C)on1

ALI-DIA-59c2fdb0-3
0.154

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CC(=O)N(C[C@H]1C[C@@H](C(=O)N(C)C(C)C)CCN1C(=O)CCl)c1cccnc1

THO-SYG-f9b2970d-7
0.154

View
CC(=O)S(=O)(=O)NCCC1CN(CNC(C)Oc2ccc(C)cc2)CC2(CC(CCNS(N)(=O)=O)C=N2)N1C(=O)CC1(NC(=O)NC2CC2)CN=C2N=CC=CC21

JON-FRA-f64f0c2d-1
0.154

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CCC(C)N1CCN(c2ccc(C3NC(=O)c4ccccc43)cc2S(N)(=O)=O)CC1

DRV-UNK-dd7f8c68-8
0.154

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CCC(C)N1CCN(c2ccc(C3NC(=O)c4ccccc43)cc2S(N)(=O)=O)CC1

DRV-UNK-64047f27-7
0.154

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CN(C)c1ccc2cncc(NC(=O)[C@@H]3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)c2c1

PET-UNK-19e211a9-10
0.153

View
CS(=O)(=O)Nc1ccc2cncc(NC(=O)C3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)c2c1

EDJ-MED-378a25ea-26
0.153

View
CS(=O)(=O)Nc1ccc2cncc(NC(=O)C3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)c2c1

MAT-POS-e36d57d9-1
0.153

View
CS(=O)(=O)Nc1ccc2cncc(NC(=O)C3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)c2c1

MAT-POS-2e8b2191-9
0.153

View
CN(C)c1ccc2cncc(NC(=O)C3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)c2c1

MAT-POS-78ab8081-6
0.153

View
COc1cc(N(C(=O)C2CCN(C(=O)CCl)CC2)c2ccc3cc(S(=O)(=O)N4CCCCC4C)ccc3n2)cc(OC)c1OC

SAD-SAT-29425be4-17
0.153

View
CCNc1ncc(C#N)cc1N(CN1CCC(C)CC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-23
0.153

View
COc1ccc(N2CCN(C(=O)CCS(=O)(=O)c3ccc4c(c3)NC(=O)C(C)S4)CC2)cc1

MAR-LAB-ff9967db-16
0.153

View
C=CC(=O)N(C)CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1

SAD-SAT-f0a2747f-7
0.153

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CN(c1ccc(F)cc1)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-57
0.153

View
CN1CCN(C(=O)CC2(NC(=O)NC3CC3)CN=C3N=CC=CC32)C(CCNS(C)(=O)=O)C1

JON-FRA-b98848c1-1
0.153

View
Cc1c(C(=O)CCl)cc(CC2CCOc3ccc(Cl)cc32)n1NC(=O)c1ccc(=O)[nH]n1

DAR-DIA-bd041b9b-15
0.153

View
CCC(C)CC(=O)N1CCCC(NC(=O)Cn2c(C)cc(C)nc2=O)CC1

BAR-COM-0f94fc3d-5
0.153

View
O=C(NCC1COc2ccccc2O1)c1cc(=O)[nH]c2ccc(F)cc12

MAT-POS-590ac91e-30
0.153

View
CN(c1ccc2c(NC(=O)C3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)cncc2c1)S(C)(=O)=O

MAT-POS-22373164-1
0.152

View
Cc1ccc(C(=O)O[C@H](CN2N=CC(O)C2=O)C2=CNOC2)s1

JAR-IMP-dd656357-5
0.152

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CNc1ccnc(N2CCC(N3CCCC(C(=O)N4CCOCC4)C3)CC2)n1

MAR-TRE-dab8f6ea-12
0.152

View
CNc1nc(C)cc(N2CCC(N3CCCC(C(=O)N4CCOCC4)C3)CC2)n1

MAR-TRE-dab8f6ea-11
0.152

View
O=C(NCc1c(F)cc(F)cc1F)[C@H]1CN2C[C@H]3O[C@@H]4CC[C@@H](C4)N3C(=O)[C@H]2[C@H](O)C1=O

MAD-UNK-bd007bb4-1
0.151

View
O=C(NCc1c(F)cc(F)cc1F)[C@H]1CN2C[C@H]3O[C@@H]4CC[C@@H](C4)N3C(=O)[C@H]2[C@H](O)C1=O

MAD-UNK-d7ec037c-2
0.151

View
O=C(Nn1nnc2ccccc21)C(Cc1ccoc1)c1ccc(N2CCCCC2=O)cc1

ALP-POS-8ed8d9ec-8
0.151

View
CC(C)N(C)C(=O)c1ccc2c(c1)CN(C(=O)CCl)CC2c1ccccc1

SAL-INS-1c7a5a55-1
0.151

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CC(C1=CCN(C(=O)CCl)C=C1)C1CNC(S(N)(=O)=O)C(C#N)C1

ABI-UNK-6fa18b51-1
0.151

View
CS(=O)(=O)N1CCCC(NC(=O)c2cncnc2)C1

MAR-TRE-be9ff7d2-42
0.151

View
CSCC(=O)N1CC[C@H](NC(=O)Nc2ccc(F)cc2F)[C@H]1C(=O)N(C)CC(N)=O

FAR-UNI-9a76d7b5-2
0.151

View
CSCC(=O)N1CC[C@H](NC(=O)Nc2ccc(F)cc2F)[C@H]1C(=O)N(C)CC(N)=O

FAR-UNI-736b943a-11
0.151

View
Cc1cc(CN(C)C(=O)N(C2CC2)C2CC(c3ccccc3)CN(S(C)(=O)=O)C2)no1

PET-SGC-2aaf6909-1
0.151

View
C=COCC1CN1CC(=O)N(CNS(=O)(=O)C1CCCCC1)Cc1cc(C)on1

ALI-DIA-59c2fdb0-2
0.151

View
CS(=O)(=O)Nc1ccc2cncc(NC(=O)C3CN(CC(=O)NC4COC4)C(=O)c4ccc(Cl)cc43)c2c1

EDJ-MED-c4e42105-1
0.151

View
CCCC(C(=O)NC1C2CCCCN(C(=O)C3CC3F)C21)C(C)C

UNK-CYC-68f84b31-77
0.150

View
COc1n[nH]cc1N1CC=CN(C2OC(Nc3cn[nH]c3)C(O)C2C(=O)O)C1=O

ANU-FNM-5e3ebc82-1
0.150

View
CS(=O)(=O)N(C[C@H]1CCN2c3cc(S(N)(=O)=O)ccc3CC[C@@H]2C1)C1=CCC([C@H](O)N2CCSCC2)=C1NC(=O)CCl

STE-NAN-bafe64f0-3
0.150

View
CCC(C)C(C)C(=O)NC[C@@H]1C[C@H](F)CN1C(=O)c1ccc(C#N)[nH]1

UNK-CYC-68f84b31-20
0.150

View
CC(C)N(C)C(=O)C1CC2CC1CN2C(=O)CCl

MAK-UNK-3f402c2b-28
0.150

View
O=C(NC1CCCN(S(=O)(=O)C2CC2)C1)c1cncnc1

MAR-TRE-799db12b-29
0.150

View
CS(=O)(=O)N1CC[C@@H](COCC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)C1

KAD-UNI-8a629cb0-1
0.149

View
C[C@@H]([C@H](NC(=O)c1cc(Cl)cc(Cl)c1CO)C(O)S(=O)(=O)O)[C@H]1C[C@H]1O

CLI-SEL-e6be0654-1
0.149

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CCC(C#N)C(=O)N1C[C@@H](F)C[C@H]1CNC(=O)CC(C)C1CCCO1

UNK-CYC-68f84b31-89
0.149

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CC(C)N(C)CC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b72a1bbc-48
0.149

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O=C(CCl)N1CC2CC1CN2Cc1cc(Cl)ccc1CNS(=O)(=O)N1CCOCC1

MAK-UNK-10799360-10
0.149

View
O=C(CCl)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1O

MAC-MCD-4707377b-1
0.148

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CNC(=O)CN1CC(C(=O)Nc2cncc3ccc(N(C)S(C)(=O)=O)cc23)c2cc(Cl)ccc2C1=O

MAT-POS-37ffad05-1
0.148

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O=C(NC1CN2CCC1CC2)C1CCOc2ccc(Cl)cc21

MIC-UNK-13557a72-2
0.148

View
CCN1CCc2nc(NC(=O)c3cccc(S(C)(=O)=O)c3)sc2C1

MAT-POS-b5746674-22
0.148

View
N#Cc1ccc(C(=O)N2C[C@@H](F)C[C@H]2CNC(=O)c2cnco2)[nH]1

UNK-CYC-68f84b31-23
0.148

View
O=C(NCCc1ccc(-n2cccn2)cc1)NC[C@H]1CN2CCC[C@@H]2CO1

AAR-UNI-c25c2f1e-81
0.148

View
CC1NC(=O)c2ccc(Cl)cc2C1C(=O)Nc1cncc2ccc(S(C)(=O)=O)cc12

MAT-POS-edabd372-1
0.148

View
CC(OC1C=C(C(=O)O)CCC1Nc1cscc1CN1CCC(O)CC1)S(N)(=O)=O

MAK-UNK-5e88aa6a-7
0.148

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CC(OC1C=C(C(=O)O)CCC1Nc1cscc1CN1CCC(O)CC1)S(N)(=O)=O

MAK-UNK-1cb0e944-4
0.148

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Cc1cc2c(cc1S(=O)(=O)N1CCC(C(=O)NCCC3=CCCCC3)CC1)OC(C)C(=O)N2

MAT-POS-b5746674-54
0.147

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CN(CC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1)c1ccc(F)cc1

WAR-XCH-b6889685-5
0.147

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COC(=O)NCC(=O)N1CCC(N(C)C(=O)CN(C)C(C)=O)C1

WIL-UNI-1faa9b10-40
0.147

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CN(C(=O)[C@@H]1CC[C@H](C(=O)N2CCOCC2)O1)[C@@H](C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

PET-UNK-1320d94d-23
0.147

View
Cc1cc(S(C)(=O)=O)cc2cncc(NC(=O)C3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)c12

MAT-POS-13080fc6-3
0.147

View
CN(C(=O)[C@@H]1CC[C@H](C(=O)N2CCOCC2)O1)[C@H](C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

PET-UNK-1320d94d-24
0.147

View
CC(C)N(C)C(=O)C1CCN(C(=O)CCl)C(NCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)C1

MAK-UNK-8fdbca50-36
0.147

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CC(=O)N(C[C@@H]1CN(C(=O)CCl)CC[C@@H]1C(=O)N(C)C(C)C)c1cccnc1

THO-SYG-f9b2970d-8
0.147

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Discussion:

Contributor: Aline Daniela Escamilla Betanzos, UNAM, Facultad de Ciencias - Wed, 08 Dec 2021 21:06:48 +0000