Molecule Details

MAK-UNK-4b073b5c-11 View Submission
CN1C(=O)NC1=O
Molecular Properties
SMILES:
CN1C(=O)NC1=O
MW: 100.03
Fraction sp3: 0.33
HBA: 2
HBD: 1
Rotatable Bonds: 0
TPSA: 49.41
cLogP: -0.24
Covalent Warhead: ✗
Covalent Fragment: ✔️

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

LON-WEI-8f408cad-3

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

MAK-UNK-4b073b5c-10
0.438

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O=C1NC(=O)N1

MAK-UNK-4b073b5c-3
0.333

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O=C1NCN1

MAK-UNK-4b073b5c-4
0.222

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

MAR-TRE-85681e92-82
0.200

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O=C1NCO1

ASH-UNK-e28bb067-4
0.200

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CC1N=CNC1=O

MAK-UNK-4b073b5c-12
0.192

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O=c1nn1

MAK-UNK-4b073b5c-5
0.188

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

MAR-TRE-85681e92-72
0.184

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C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1

MAR-TRE-fffca54f-40
0.179

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

MAR-TRE-6c5ef77a-6
0.179

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CC1CC(=O)C(C)(CCC#N)CN1C

MAR-TRE-0fda4e82-51
0.178

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

MAR-TRE-85681e92-43
0.175

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CCC1N=CNC1=O

MAK-UNK-4b073b5c-13
0.172

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N#CC1CNC(=O)C1

SAD-SAT-edc8a235-2
0.167

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O=c1cn1

MAK-UNK-4b073b5c-1
0.167

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CC1(C)OC(=O)N(c2c[nH]nc2CCl)C1=O

MAR-TRE-423310b6-48
0.167

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

MAR-TRE-85681e92-87
0.167

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CN1CCN(C(=O)CCN2CCNCC2)CC1

MAK-UNK-b1917cc8-2
0.163

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O=C1CN=CN1

MAK-UNK-4b073b5c-8
0.160

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Cc1nc(CN2C(=O)NC3(CCCC3)C2=O)co1

RAF-POL-b61b4b25-5
0.157

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CC(O)C1N=CNC1=O

ASH-UNK-e28bb067-10
0.156

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Cn1cc2c(n1)C(=O)N(C[C@@H]1CCCO1)CN2

PAU-UNI-6d15a9f5-2
0.155

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CC1(C)NC(=O)N(CCCCOc2ccccc2C#N)C1=O

MAR-TRE-a3327163-59
0.155

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O=C1Nc2ccccc2NC(=O)c2ccccc21

JEF-THE-add32b9a-1
0.152

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CN1C(=O)C(=O)N(CCCNC(=O)c2cncnc2)C1=O

MAR-TRE-e82e6c98-26
0.151

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Cc1ccncc1Cn1ccccc1=O

JAN-GHE-d851b096-6
0.149

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Cn1cc(C#N)s1

ABI-SAT-95eab675-1
0.148

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COCCn1ccc(Br)cc1=O

MAT-POS-162a9720-13
0.146

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CC(=O)NCCn1ccn(CCNC(C)=O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-52
0.146

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

MAR-TRE-7f7bb9f0-100
0.145

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Cn1c(=O)c2c(nc(SCC#N)n2C)n(C)c1=O

MAR-TRE-6c5ef77a-30
0.143

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CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@@]1(C)Cc1ccc(Br)cc1

HAO-BIO-c9aafde3-10
0.143

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CC1(C)CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2

LOR-NEU-c8f11034-8
0.143

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COc1ccc2c(c1F)C(=O)C(=O)N2

LOR-NOR-30067bb9-14
0.143

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COc1ccc2c(c1F)NC(=O)C2=O

LOR-NOR-f9b26152-1
0.140

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CN1CCN(C(=O)CN2CCNCC2)CC1

MAK-UNK-b1917cc8-3
0.140

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O=C(CCl)N1C=CCC1=O

MAK-UNK-4b073b5c-14
0.139

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C[C@@]1(c2ccc(Cl)cc2Cl)NC(=O)N(CC(=O)Nc2cccnc2Cl)C1=O

MAR-TRE-d0525fbf-83
0.139

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O=C1CN(C(=O)CCl)CN1

SAD-SAT-edc8a235-10
0.139

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CC(=O)N1CCC(Oc2ccsc2)NC1

MAK-UNK-212f693e-3
0.137

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Cn1c(=O)c2c(ncn2C)n(-c2cncnc2)c1=O

MAR-TRE-85681e92-96
0.137

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

MAR-TRE-fffca54f-83
0.136

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

MAR-TRE-423310b6-51
0.136

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O=C1CC[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1

MAR-TRE-fffca54f-28
0.136

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CN1C(=O)c2ccc(S(=O)(=O)NC(=O)c3cncnc3)cc2C1=O

MAR-TRE-66ac689e-6
0.136

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O=C(NCCCN1C(=O)NC2(CCCC2)C1=O)c1cncnc1

MAR-TRE-8190bb11-33
0.136

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Cn1c2ccccc2c(=O)n2c(=O)c3ccccc3cc12

MAT-POS-b5746674-44
0.135

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CC(=O)N1CCN(Oc2ccsc2)CC1

MAK-UNK-212f693e-1
0.133

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

MAR-TRE-423310b6-35
0.133

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N#CCNC(=O)CCn1c(=O)[nH]c2ccccc2c1=O

MAR-TRE-a3327163-3
0.133

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O=C1c2ccncc2C(=O)N1c1cncnc1

MAR-TRE-85681e92-27
0.133

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CN1CCN(C(=O)C2(c3c[nH]c4ncccc34)CC2)CC1

NIC-BIO-174c9b04-2
0.133

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CC1(C)C(=O)NC(=O)N1CC(=O)NC(=O)c1cncnc1

MAR-TRE-e82e6c98-7
0.132

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Cc1c[nH]cc(C(=O)N2CCN[C@@H](C)C2)c1=O

RAF-POL-950dada1-2
0.132

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O=C1Nc2c(Br)cccc2C1=O

LOR-NEU-c8f11034-1
0.132

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N#CCCn1c(=O)n(CCC#N)c2ccccc21

MAR-TRE-a3327163-52
0.132

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O=C(NCCCN1C(=O)NC2(CCCCC2)C1=O)c1cncnc1

MAR-TRE-4f781e27-7
0.131

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Cc1ccncc1N1C(=O)CCNC1=O

KIM-UNI-60f168f5-2
0.130

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O=C1Nc2cc(N3CCCC3)ccc2C1=O

LOR-NOR-30067bb9-1
0.130

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N#Cc1nc1=O

MAK-UNK-4b073b5c-6
0.130

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Cc1nc(CCn2c(C3CCC(=O)N3)nnc2N2CCOC(C)(C)C2)n[nH]1

KUS-THE-322b9b63-5
0.130

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Nc1ccc(NC(=O)CCN2C(=O)CCC2=O)cn1

MAR-TRE-67513f76-99
0.130

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CC1(F)C(O)C(CO)OC1n1ccc(=O)[nH]c1=O

MAR-TRE-ebcc4ad6-5
0.130

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CCc1nc(SCC(=O)OC)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-23
0.130

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N#CCNC(=O)C1CC(=O)N(CCc2ccc(F)cc2)C1

MAR-TRE-0fda4e82-16
0.129

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Cn1cc(NC(=O)Cc2cc3cccnc3[nH]2)cn1

DAR-DIA-842b4336-23
0.129

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Cn1nc(C(C)(C)C)c2c1NC(=O)CC2c1ccc(S(C)(=O)=O)cc1

MAT-POS-ea426761-106
0.129

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CC1(C)CC(=O)C(CCC#N)C(=O)C1

MAR-TRE-14ce9fd6-98
0.128

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COC(=O)Cn1ccn(CC(=O)OC)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-65
0.128

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CCN(C(=O)CCl)c1ccccc1

SAD-SAT-d8079f6f-7
0.128

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

MAR-TRE-85681e92-77
0.128

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Cn1ccn(-c2cc(C(=O)O)cc(C(=O)O)c2)c1=[Au+]Cl

MAR-TRE-4f39ef4a-53
0.128

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Cc1cc(Br)cc2c1N(CCBr)C(=O)C2=O

LOR-NEU-c8f11034-7
0.128

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CCC(=O)N1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-7
0.128

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C[C@H](O)Cn1cnc2c1c(=O)n(C)c(=O)n2C

MAR-TRE-fffca54f-62
0.128

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Cn1c(=O)c(-c2cc[nH]c(=O)c2)cc2ccccc21

STE-DES-31efaedb-1
0.127

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CCC1(c2ccc(C)cc2)C(=O)NC(=O)N(c2cncnc2)C1=O

MAR-TRE-85681e92-94
0.127

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Cn1c(=O)c2cc(C#N)c(N)nc2n(C)c1=O

MAR-TRE-6c5ef77a-72
0.125

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CC12C3(C)C4(C)C1(C)C1(C)C2(C)C3(C)C41C

BUT-UNK-efbf8c2c-2
0.125

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CC1(NC(=O)Cc2cccc(Cl)c2)CCNC1=O

MAT-POS-0bc33984-2
0.125

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O=C1Nc2ccc(Br)cc2C1=O

LOR-NEU-c8f11034-3
0.125

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N#Cc1c(Cl)c1=O

ABI-SAT-f7794817-3
0.125

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Cn1c2c(cc(-c3cc[nH]c(=O)c3)c1=O)CCCC2

STE-DES-31efaedb-2
0.125

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CN1C(=O)Cc2cc(S(=O)(=O)NC(=O)c3cncnc3)ccc21

MAR-TRE-4f781e27-97
0.125

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O=C1Nc2cc(Br)ccc2C1=O

LOR-NEU-c8f11034-4
0.125

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CC1(C)NC(=O)N(Cc2ccc(CNC(=O)C(=O)NCc3cc4ccccc4[nH]3)cc2)C1=O

BEN-BAS-eabb9599-1
0.125

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C[C@@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(CCN2C(=O)c3ccccc3C2=O)C1=O

MAR-TRE-e86a56b5-4
0.125

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

JAG-UCB-ef2c0e8e-7
0.125

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CC1(C)C(=O)NC(=O)N1CC(=O)Nc1ccc(N)nc1

MAR-TRE-7f7bb9f0-20
0.125

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C[C@H](N)C(=O)Nc1ccc(N2CCCC2=O)cn1

MAR-TRE-67513f76-4
0.125

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COC(=O)c1cc(Br)cc2c1NC(=O)C2=O

LOR-NOR-30067bb9-15
0.125

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

MAR-TRE-d3c2bf0e-26
0.125

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CCC1(c2ccc(O)cc2)C(=O)NC(=O)N(c2cncnc2)C1=O

MAR-TRE-85681e92-99
0.125

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O=C1Cc2ccc(Br)cc2N1

MAT-POS-162a9720-3
0.125

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O=C(NCCn1c(=O)[nH]c2ccccc2c1=O)c1cncnc1

MAR-TRE-66ac689e-91
0.123

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CN(C)CCN1C(=O)c2cccc3cc(N)cc(c23)C1=O

MAR-TRE-fffca54f-17
0.123

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Cn1cc(S(=O)(=O)NC(=O)c2cncnc2)c(=O)n(C)c1=O

MAR-TRE-be9ff7d2-13
0.123

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O=C(NCCN1CC(C(=O)O)CC1=O)c1cncnc1

MAR-TRE-e82e6c98-22
0.123

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Cn1c(O)c(ONC(N)=S)c2ccccc21

SAN-PRS-3c4a6997-6
0.122

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Cn1c(O)c(CCC(N)=O)c2ccccc21

SAN-PRS-3c4a6997-12
0.122

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Discussion:

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