Molecule Details

VOQ-UNK-fb1418e3-1 View Submission
[14c]1[14c][14c][14c][14c][14c]1
Molecular Properties
SMILES:
[14c]1[14c][14c][14c][14c][14c]1
MW: 84.02
Fraction sp3: 0.0
HBA: 0
HBD: 0
Rotatable Bonds: 0
TPSA: 0.0
cLogP: 0.49
Covalent Warhead: ✗
Covalent Fragment: ✗

C, N, O, P and S atoms in unusual valence states

Isotopes

CC(C)CCNC(=O)C(CC(C)C)NC(=O)C1OC1C(=O)O

AAR-POS-ac4b8cb8-1
0.042

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C#CCSc1nc2c(cc1C#N)CCC2

MAR-TRE-14ce9fd6-92
0.041

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CNN[C@H](C)c1cc(N)cc(-c2ccc(S(N)(=O)=O)cc2)c1

JON-UIO-82a15e73-2
0.040

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C#CCSc1nc2c(cc1C#N)CCCC2

MAR-TRE-14ce9fd6-96
0.040

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O=C(c1cccc(F)c1)C1CCN(C(=O)CCl)CC1

BEN-DND-76ad4ac9-4
0.040

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Cc1ccncc1CN1C(=O)C(=O)c2ccccc21

DAR-DIA-53551c05-4
0.038

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CCOC(=O)c1nc(N(C)C)c2ccc(F)n2n1

MAN-SYN-45e45961-7
0.038

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O=C(c1ccc2c(c1)OCO2)[C@@H]1CCCNC1

JOH-IMS-0f19a540-13
0.038

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CC(CCO)(C1=C(O)COC(O)=C1)[C@H]1CC[C@@H](CO)O1

JON-UIO-cc955e79-5
0.037

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N[C@@H](C1CC1)N1CCCCCC1

JOH-IMS-0f19a540-5
0.037

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CC(C)[C@H](C(=O)Nc1ccc(N)nc1)S(=O)(=O)C1CCCCC1

MAR-TRE-f6f5f473-28
0.037

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CCOC(=O)c1nc(NC(C)=O)c2ccc(Br)n2n1

MAN-SYN-45e45961-3
0.036

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

MAN-SYN-45e45961-8
0.036

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C=C(C(=O)Nc1cncc(C#N)c1)c1cccnc1

BEN-DND-61647d40-10
0.036

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C[C@H]1CC[C@@H](CCC(=O)Nc2ccc(N)nc2)O1

MAR-TRE-67513f76-14
0.036

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COc1ccc(Cc2cnnn2-c2cc(OC)c(OC)c(OC)c2)cc1

TAN-UNK-0373ceaf-1
0.036

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O=C(CCl)N1c2ccccc2N(C(=O)CCl)c2ccccc21

AAA-OOO-6ef70637-1
0.036

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O=C(/C=C1\C(=O)N(C(=O)CCl)c2ccccc21)c1ccccc1

CHR-GRO-516f90f3-1
0.036

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O=C(Nc1cncc(Cl)c1)c1cccc2[nH]ccc12

NAU-LAT-356bd3c2-2
0.036

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CSc1cnc(C#N)nc1

MAK-UNK-ed378e62-8
0.036

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NC[C@H]1CC[C@@H](C(=O)Nc2cc(Br)cnc2O)O1

MAR-TRE-9c797165-88
0.036

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CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C

AAR-POS-90191df4-1
0.036

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CCCC(C(=O)c1ccc2c(c1)OCO2)N1CCCC1

CHR-UNL-7577488f-1
0.035

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COc1ncc(Cl)cc1C(=O)[C@@H]1O[C@H](C)C[C@H]1C=O

CLI-TLC-e8bfb023-1
0.034

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Nc1ccc(NC(=O)CN2C(=O)[C@@H]3[C@@H]4CC[C@H](O4)[C@@H]3C2=O)cn1

MAR-TRE-67513f76-3
0.034

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C=CC(=O)N(C)[C@@H](C)c1ccccc1N1CCCS1(=O)=O

DAV-IMP-59dd6621-18
0.034

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NCCc1ccc(O)c(O)c1

KEI-TRE-bda2794f-1
0.033

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O=c1c(Br)cn(C2OC(CO)C(O)C2O)c(=O)n1-c1cncnc1

MAR-TRE-85681e92-2
0.033

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

ABI-SAT-897caeb8-1
0.033

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C[C@H](C(=O)Nc1ccc(N)nc1)N1C(=O)[C@@H]2[C@@H]3CC[C@H](O3)[C@@H]2C1=O

MAR-TRE-7f7bb9f0-11
0.033

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O=C(CCl)N1C=CCO1

MAK-UNK-4b073b5c-21
0.033

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CCCCCCCOP(=S)(S)OCCCCCCC

MAK-UNK-0cb6a3ad-2
0.033

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OCC1OC(O)CC(O)C1O

MAR-TRE-ebcc4ad6-31
0.033

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CC(C)C(=O)Nc1nc(CC(=O)Nc2ccc(N)nc2)cs1

MAR-TRE-7f7bb9f0-63
0.033

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Nc1ccc(NC(=O)CCN2C(=O)[C@@H]3[C@@H]4CC[C@H](O4)[C@@H]3C2=O)cn1

MAR-TRE-7f7bb9f0-14
0.033

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C1=C2CCN3Cc4cc5c(cc4C(C4OC14)C23)OCO5

JOH-UNI-e19b918c-7
0.033

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O=c1c(Cl)cn(C2CC(O)C(CO)O2)c(=O)n1-c1cncnc1

MAR-TRE-85681e92-5
0.033

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OC[C@H]1O[C@H](S[Au])[C@H](O)[C@@H](O)[C@@H]1O

JOH-UNI-44664832-3
0.032

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CC(C)(C)C(=O)Nc1nc(CC(=O)Nc2ccc(N)nc2)cs1

MAR-TRE-9c797165-33
0.032

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

JON-UIO-314afe9d-9
0.032

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O=C(Nc1ncnn1C1CC1)c1cccc2[nH]ccc12

NAU-LAT-356bd3c2-8
0.032

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CC1CN(C(=O)CCl)C(C)O1

SAD-SAT-d8079f6f-1
0.031

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O=C1OC2C(O)C(O)OC2C1O

MAR-TRE-ebcc4ad6-40
0.031

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O=C(c1cncc2ccccc12)C1CCN(c2cccc(Cl)c2)CC1

MIC-UNK-c5a20098-1
0.031

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CCc1n[nH]c(C2CCC(CNC(=O)c3cncnc3)O2)n1

MAR-TRE-c317dd82-50
0.031

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

LUK-UNK-17c446f9-1
0.031

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Cc1sc2ncnc(N3CCc4c(ncn4C4CC4)C3)c2c1C

RED-RED-10c9212c-3
0.030

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C(=N/CCCC/N=C/c1ccc[nH]1)\c1ccc[nH]1

MAR-TRE-fd17a9b8-99
0.030

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CC(Cl)C(=O)NC(=O)NC1CC1

MAK-UNK-f983951f-19
0.030

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Cc1ccc(CN2C(=O)CC[C@@H]2C(=O)Nc2ccc(N)nc2)cc1

MAR-TRE-74c6519b-29
0.030

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CCn1c(=O)c(=O)n(CC(=O)NCc2ccccc2C)c2cccnc21

MAR-TRE-74c6519b-78
0.030

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O=C(c1cc(=O)[nH]c2ccccc12)C1CCN(c2cccc(Cl)c2)CC1

NAU-LAT-56d5284e-1
0.030

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Nc1ccc(NC(=O)[C@@H]2CCCN2C(=O)Cc2ccccc2)cn1

MAR-TRE-74c6519b-24
0.030

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Cc1cnc(-c2ccsc2)nc1

MAK-UNK-5e88aa6a-13
0.029

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O=c1c(Br)cn(C2OC(CO)C(O)C2O)c(=O)n1-c1c[nH]nc1CCl

MAR-TRE-423310b6-5
0.029

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CN1C(=O)/C(=N\NC(=O)c2ccc3c(c2)OCO3)c2ccccc21

ROD-LAS-d5538ff9-6
0.029

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N=C(N)Cc1ncncc1N

SUG-SAT-424020ef-2
0.029

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Cc1ccccc1-n1c(=O)n(-c2cccnc2)c(=O)c2cc(F)c(Cl)cc21

MAK-UNK-9e4a73aa-32
0.029

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CC1CC2OC2/C=C\C=C/C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1

MAR-UCB-195bc32d-34
0.029

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O=S1(=O)C=NC(c2ccccc2)C1

MAK-UNK-942dcb71-14
0.029

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N#CC1=NN=C(C(=O)C(=O)F)C1O

ABI-SAT-897caeb8-6
0.029

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CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5
0.029

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N#Cc1ncc(Sc2cncnc2)cn1

MAK-UNK-ed378e62-41
0.029

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Cn1cc2c(n1)C(=O)N(C[C@@H]1CCCO1)CN2CCc1ccccc1

PAU-UNI-6d15a9f5-3
0.029

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CN1CCc2nc(NC(=O)c3ccc4c(c3)OCCO4)sc2C1

MAT-POS-b5746674-24
0.028

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O=C1N(Cc2cn(Cc3ccccc3)nn2)c2ccccc2C12Oc1ccccc1O2

NAU-LAT-ec9c7557-7
0.028

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Cc1ccc(-n2c(=O)n(CC(=O)NCc3cccnc3)c3cccnc32)cc1

MAR-TRE-04c86cea-80
0.028

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Cc1nn(CC(=O)N2CCCC2CN2CC(C)OC(C)C2)c(=O)c2ccccc12

NJA-MAN-b8640440-2
0.028

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O=C(CCCCC1SCC2NC(=O)NC21)NCc1cccnc1

MAR-TRE-fd17a9b8-79
0.028

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

JOH-IMS-4b4cc7e6-4
0.028

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Cc1ccc(N(Cc2ccco2)C(=O)Cn2nnc3ccccc3c2=O)cc1

UNK-UNK-2ede4078-72
0.027

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C=C1N2C(NCS(N)(=O)=O)=C(C)CCC2CCN1[C@H]1CC[C@@H](C(=O)NC)O1

JON-UIO-f971c856-4
0.027

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O=C(CCl)N1CCN(Cc2ccc(-c3ccc4ccccc4c3CBr)s2)CC1

MAK-UNK-c74072e5-2
0.027

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CC(=O)NCC(=O)n1ccn(C(=O)CNC(C)=O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-15
0.027

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N#CC1C=CN(C(=O)CCl)O1

MAK-UNK-6c8f5f75-4
0.027

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COc1ccc([C@H]2[C@@H](C(=O)c3ccccc3)N3C=Cc4ccccc4[C@@H]3C2(C#N)C#N)cc1

MAR-TRE-e86a56b5-82
0.027

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O=c1[nH]c(=O)n(C2CC(O)C(COc3csc(CCl)n3)O2)cc1Cl

MAR-TRE-36bf7dba-77
0.027

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

MAT-POS-590ac91e-33
0.027

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CC(=O)N[C@H](C(=O)CC[N+](=O)[O-])[C@@H](C)O

ANT-OPE-8e6e7f4d-1
0.027

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Nc1ccc(NC(=O)[C@@H]2CCCN2c2ncnc3sccc23)cn1

MAR-TRE-d0525fbf-50
0.027

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Cc1ccc(-n2c(=O)n(CC(=O)NCc3ccccc3C)c3cccnc32)cc1

MAR-TRE-f6f5f473-68
0.027

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CCNc1ccc(C2OC(O)C(NCN3CCN(C(=O)CCl)CC3)C(O)C2O)cn1

MAK-UNK-af83ef51-30
0.027

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O=C(NCc1nc2ccccc2c(=O)[nH]1)C(c1cccnc1)N1CCCC1

MAR-TRE-c8530538-71
0.027

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

MAT-POS-590ac91e-34
0.027

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Cc1ccccc1CNC(=O)Cn1c(=O)n(-c2ccc(F)cc2)c2ncccc21

MAR-TRE-74c6519b-86
0.026

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Cc1cc(C)cc(C(=O)NC(Cc2ccccc2)C(O)C(=O)N2CS(=O)(=O)c3ccccc32)c1

ARI-TAT-5792557e-5
0.026

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N#Cc1cn(C2N=CC(F)=C2F)s1

YOI-UNK-50175d1a-1
0.026

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C[C@H]1O[C@H]2OC(=O)[C@]3(C)C[C@@H]4[C@](C)(C(=O)C=C5C(=CC(=O)OC5(C)C)[C@@]45CO5)[C@H](C1=O)[C@H]23

BRU-UNI-248b30bc-20
0.026

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O=C(Nc1cnc2ccccc2c1)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1

MAR-TRE-f6f5f473-33
0.026

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N#Cc1ncc(Sc2ccsc2)cn1

MAK-UNK-ed378e62-33
0.026

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C[C@@H](C[C@@H](C)Nc1ccccc1)c1ccccc1

LEI-UNA-45e2e23e-1
0.026

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O=C(CCl)N1CCC(C(=O)N2CCN(Cc3ccc(-c4ccccc4[N+](=O)[O-])s3)CC2)CC1

SAD-SAT-9a6c5cf3-3
0.026

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CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1

MAR-UCB-195bc32d-30
0.026

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O=C(O)C(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-84
0.026

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N#Cc1cn(C2C=C(F)C=N2)s1

YOI-UNK-4c10088f-3
0.026

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C[C@H](CSC1CCCC1)N1CCCCCC1

JOH-IMS-7e73aedd-3
0.026

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OCC1OC2[S-][Au+]OC2C(O)C1O

KEI-TRE-7b5df8db-1
0.026

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O=C(NCCc1nc2ccccc2c(=O)[nH]1)C(c1cccnc1)N1CCCC1

MAR-TRE-c8530538-10
0.025

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NCC1OC(C2CCC3CC(C=O)N(CCO)CC3C2)Cc2c1ccc(O)c2O

MAK-UNK-c7aa8293-4
0.025

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CC[C@H](c1cccc(Cl)c1)[C@H](O)N(C)C

JOH-IMS-1436231f-3
0.025

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Discussion:

Contributor: Voq X. - Wed, 12 Jan 2022 09:27:37 +0000