Open Source Tuberculosis Consortium Compounds
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ABCDEFGHIJKLMNOPQRSTUVWXYZ
1
OSTB IDOther ID
PubChem CID
OSTB SeriesSMILESInChIInChIKeyMODIC50 H37Rv (uM)MOD
MIC H37Rv (µM)
MOD
NR IC90 (µM) 7 days
ANIMAL_SPECIESMICROSOMESMOD
Cytotox(pIC50)
URLs
2
OSTBS11
[H]N(CC1)CCC21C3=C(SC=C3)CCO2
InChI=1S/C11H15NOS/c1-7-13-11(3-5-12-6-4-11)9-2-8-14-10(1)9/h2,8,12H,1,3-7H2
KARGZLCFESUWBW-UHFFFAOYSA-N>100
http://journals.plos.org/plosone/article?id=10.1371/journal.pone.0111782
3
OSTBS21
C1(SC=C2)=C2C3(CCN(CC4=CC=CC=C4)CC3)OCC1
InChI=1S/C18H21NOS/c1-2-4-15(5-3-1)14-19-10-8-18(9-11-19)16-7-13-21-17(16)6-12-20-18/h1-5,7,13H,6,8-12,14H2
WRPOPKKINJVHKF-UHFFFAOYSA-N5
4
OSTBS31
O=C(OCCCl)N(CC1)CCC21C3=C(SC=C3)CCO2
InChI=1S/C14H18ClNO3S/c15-5-9-18-13(17)16-6-3-14(4-7-16)11-2-10-20-12(11)1-8-19-14/h2,10H,1,3-9H2
RXXGDCXYAFFODV-UHFFFAOYSA-N>100
5
OSTBS4OSM-S-2101
C1(SC=C2)=C2C3(CCN(CC4=CC(OCCO5)=C5C=C4)CC3)OCC1
InChI=1S/C20H23NO3S/c1-2-17-18(23-11-10-22-17)13-15(1)14-21-7-5-20(6-8-21)16-4-12-25-19(16)3-9-24-20/h1-2,4,12-13H,3,5-11,14H2
NCRPMBWORFWNGT-UHFFFAOYSA-N1.252
6
OSTBS51
N(CC1)(CC2=CC(OCO3)=C3C=C2)CCC41C5=C(SC=C5)CCO4
InChI=1S/C19H21NO3S/c1-2-16-17(22-13-21-16)11-14(1)12-20-7-5-19(6-8-20)15-4-10-24-18(15)3-9-23-19/h1-2,4,10-11H,3,5-9,12-13H2
ACOYQJHGMQYDJB-UHFFFAOYSA-N10
7
OSTBS61
OC(C=C1)=C(OC)C=C1CN(CC2)CCC32C4=C(SC=C4)CCO3
InChI=1S/C19H23NO3S/c1-22-17-12-14(2-3-16(17)21)13-20-8-6-19(7-9-20)15-5-11-24-18(15)4-10-23-19/h2-3,5,11-12,21H,4,6-10,13H2,1H3
KBNYOKOGHUQGHP-UHFFFAOYSA-N>100
8
OSTBS71
ClC(C=C1)=CC=C1CN(CC2)CCC32C4=C(SC=C4)CCO3
InChI=1S/C18H20ClNOS/c19-15-3-1-14(2-4-15)13-20-9-7-18(8-10-20)16-6-12-22-17(16)5-11-21-18/h1-4,6,12H,5,7-11,13H2
IKDZLARXTXDYSV-UHFFFAOYSA-N1.25
9
OSTBS8OSM-S-2141
CC1=C(C=C(C)N1C2=CC=C(F)C=C2)CN(CC3)CCC43C5=C(SC=C5)CCO4.Cl
InChI=1S/C24H27FN2OS.ClH/c1-17-15-19(18(2)27(17)21-5-3-20(25)4-6-21)16-26-11-9-24(10-12-26)22-8-14-29-23(22)7-13-28-24;/h3-6,8,14-15H,7,9-13,16H2,1-2H3;1H
MHQORCJLAHARKG-UHFFFAOYSA-N1.257
10
OSTBS91
CC1=C(C=C(C)N1C2=CC=C(F)C=C2)CN(CC3)CCC43C5=C(SC=C5)CCO4
InChI=1S/C24H27FN2OS/c1-17-15-19(18(2)27(17)21-5-3-20(25)4-6-21)16-26-11-9-24(10-12-26)22-8-14-29-23(22)7-13-28-24/h3-6,8,14-15H,7,9-13,16H2,1-2H3
JOUHIYBEDRSIMN-UHFFFAOYSA-N
11
OSTBS101
N(CC1)(C2CCCCC2)CCC31C4=C(SC=C4)CCO3
N(CC[14])(C[15]CCCCC@15)CCC[5]@14C[4]=C(SC=C@5)CCO@6
XLYPXGDSQIIAGC-UHFFFAOYSA-N>100
12
OSTBS111
O=C(C1=CC=CC=C1)N(CC2)CCC32C4=C(SC=C4)CCO3
InChI=1S/C18H19NO2S/c20-17(14-4-2-1-3-5-14)19-10-8-18(9-11-19)15-7-13-22-16(15)6-12-21-18/h1-5,7,13H,6,8-12H2
DJCDYAUIXOORLS-UHFFFAOYSA-N>100
13
OSTBS121
O=C(C1=CC=C(Br)C=C1)N(CC2)CCC32C4=C(SC=C4)CCO3
InChI=1S/C18H18BrNO2S/c19-14-3-1-13(2-4-14)17(21)20-9-7-18(8-10-20)15-6-12-23-16(15)5-11-22-18/h1-4,6,12H,5,7-11H2
NZVHUZGXLTUEBD-UHFFFAOYSA-N>100
14
OSTBS131
O=C(C1=CC=CC=C1Br)N(CC2)CCC32C4=C(SC=C4)CCO3
InChI=1S/C18H18BrNO2S/c19-15-4-2-1-3-13(15)17(21)20-9-7-18(8-10-20)14-6-12-23-16(14)5-11-22-18/h1-4,6,12H,5,7-11H2
LHLPZMBZHPYLMM-UHFFFAOYSA-N>100
15
OSTBS141
C1(C=CS2)=C2C3(CCN(CC4=CC=CC=C4)CC3)OCC1
InChI=1S/C18H21NOS/c1-2-4-15(5-3-1)14-19-10-8-18(9-11-19)17-16(6-12-20-18)7-13-21-17/h1-5,7,13H,6,8-12,14H2
ZZQIGFUYNABBCP-UHFFFAOYSA-N>125
16
OSTBS15OSM-S-1941
C1(C(C=CC=C2)=C2N3)=C3C4(CCN(CC5=CC=CC=C5)CC4)OCC1
InChI=1S/C22H24N2O/c1-2-6-17(7-3-1)16-24-13-11-22(12-14-24)21-19(10-15-25-22)18-8-4-5-9-20(18)23-21/h1-9,23H,10-16H2
ZZRXZXUKZZBHSK-UHFFFAOYSA-N125
17
OSTBS16OSM-S-1991
C1(C(C=CC=C2)=C2N3)=C3C4(CCN(CC5=CC(OCCO6)=C6C=C5)CC4)OCC1
InChI=1S/C24H26N2O3/c1-2-4-20-18(3-1)19-7-12-29-24(23(19)25-20)8-10-26(11-9-24)16-17-5-6-21-22(15-17)28-14-13-27-21/h1-6,15,25H,7-14,16H2
VOUYSWHZMJVQFH-UHFFFAOYSA-N93
18
OSTBS17OSM-S-1971
C1(C(C=CC=C2)=C2N3)=C3C4(CCNCC4)OCC1
InChI=1S/C15H18N2O/c1-2-4-13-11(3-1)12-5-10-18-15(14(12)17-13)6-8-16-9-7-15/h1-4,16-17H,5-10H2
ADIFMQFOYVKYJG-UHFFFAOYSA-N>125
19
OSTBS18OSM-S-2001
C1(C(C=CC=C2)=C2S3)=C3C4(CCN(CC5=CC=CC=C5)CC4)OCC1
InChI=1S/C22H23NOS/c1-2-6-17(7-3-1)16-23-13-11-22(12-14-23)21-19(10-15-24-22)18-8-4-5-9-20(18)25-21/h1-9H,10-16H2
BXTAXLWLFOLFKL-UHFFFAOYSA-N93
20
OSTBS19OSM-S-1951
ClC1=CC=CC2=C1CCOC23CCN(CC4=CC=CC=C4)CC3
InChI=1S/C20H22ClNO/c21-19-8-4-7-18-17(19)9-14-23-20(18)10-12-22(13-11-20)15-16-5-2-1-3-6-16/h1-8H,9-15H2
MMFIRWPCCHXYHI-UHFFFAOYSA-N125
21
OSTBS20OSM-S-1961
COC(C(OC)=C1)=CC2=C1C3(CCN(CC4=CC=CC=C4)CC3)OCC2
InChI=1S/C22H27NO3/c1-24-20-14-18-8-13-26-22(19(18)15-21(20)25-2)9-11-23(12-10-22)16-17-6-4-3-5-7-17/h3-7,14-15H,8-13,16H2,1-2H3
ADXUPDCQQACVPU-UHFFFAOYSA-N>125
22
OSTBS21JBG5-11
CC1=CC(CN(CC2)CCC32C4=C(SC=C4)CCO3)=C(C)N1C5=CC=C(OC)C=C5
InChI=1S/C25H30N2O2S/c1-18-16-20(19(2)27(18)21-4-6-22(28-3)7-5-21)17-26-12-10-25(11-13-26)23-9-15-30-24(23)8-14-29-25/h4-7,9,15-16H,8,10-14,17H2,1-3H3
SKYPEZIEIFQUKV-UHFFFAOYSA-N3
23
OSTBS22JBG12-11
CC1=CC(CN(CC2)CCC32C4=C(SC=C4)CCO3)=C(C)N1C5=CC=CC=N5
InChI=1S/C23H27N3OS/c1-17-15-19(18(2)26(17)22-5-3-4-10-24-22)16-25-11-8-23(9-12-25)20-7-14-28-21(20)6-13-27-23/h3-5,7,10,14-15H,6,8-9,11-13,16H2,1-2H3
PRUZKNSDUCOGQL-UHFFFAOYSA-N14
24
OSTBS23JBG14-21
CC1=CC(CN(CC2)CCC32C4=C(SC=C4)CCO3)=C(C)N1C5=CC=CC=C5
InChI=1S/C24H28N2OS/c1-18-16-20(19(2)26(18)21-6-4-3-5-7-21)17-25-12-10-24(11-13-25)22-9-15-28-23(22)8-14-27-24/h3-7,9,15-16H,8,10-14,17H2,1-2H3
MPUPSSIARGDOOI-UHFFFAOYSA-N3
25
OSTBS24JBG15-31
CC1=CC(CN(CC2)CCC32C4=C(SC=C4)CCO3)=C(C)N1C5=CC=CN=C5
InChI=1S/C23H27N3OS/c1-17-14-19(18(2)26(17)20-4-3-9-24-15-20)16-25-10-7-23(8-11-25)21-6-13-28-22(21)5-12-27-23/h3-4,6,9,13-15H,5,7-8,10-12,16H2,1-2H3
QFOULAQETKMYPI-UHFFFAOYSA-N14
26
OSTBS25JBG16-11
FC(C=C1)=CC=C1N2C(C)=CC(C(N(CC3)CCC43C5=C(SC=C5)CCO4)=O)=C2C
InChI=1S/C24H25FN2O2S/c1-16-15-20(17(2)27(16)19-5-3-18(25)4-6-19)23(28)26-11-9-24(10-12-26)21-8-14-30-22(21)7-13-29-24/h3-6,8,14-15H,7,9-13H2,1-2H3
AGMHHROBLIOLOY-UHFFFAOYSA-N>125
27
OSTBS26JBG20-11
CC1=CC(CN(CC2)CCC32C4=C(C(C=CC=C5)=C5N4)CCO3)=C(C)N1C6=CC=C(F)C=C6
InChI=1S/C28H30FN3O/c1-19-17-21(20(2)32(19)23-9-7-22(29)8-10-23)18-31-14-12-28(13-15-31)27-25(11-16-33-28)24-5-3-4-6-26(24)30-27/h3-10,17,30H,11-16,18H2,1-2H3
FPOLKZMYVPDQIT-UHFFFAOYSA-N32
28
OSTBS27
JBG50-1-1, TCMDC143693
2
O=C(NCC1=CC=CS1)C2=C(Cl)N(C=C(C#N)C=C3C(F)(F)F)C3=N2
InChI=1S/C15H8ClF3N4OS/c16-12-11(14(24)21-6-9-2-1-3-25-9)22-13-10(15(17,18)19)4-8(5-20)7-23(12)13/h1-4,7H,6H2,(H,21,24)
LWIBMEYBVJUXDE-UHFFFAOYSA-N
29
OSTBS28
JBG28-1-1/JBG28-2-1
2
NC1=C(C(F)(F)F)C=C(Br)C=N1
InChI=1S/C6H4BrF3N2/c7-3-1-4(6(8,9)10)5(11)12-2-3/h1-2H,(H2,11,12)
QUYZBNHTYCLZLW-UHFFFAOYSA-N
30
OSTBS29
JBG43-1-1/JBG43-2-1
2
BrC(C=C1C(F)(F)F)=CN2C1=NC(C(OCC)=O)=C2
InChI=1S/C11H8BrF3N2O2/c1-2-19-10(18)8-5-17-4-6(12)3-7(9(17)16-8)11(13,14)15/h3-5H,2H2,1H3
BMKLQGPQEMMMBB-UHFFFAOYSA-N
31
OSTBS30
JBG45-1-1/JBG45-2-1
2
BrC(C=C1C(F)(F)F)=CN2C1=NC(C(OCC)=O)=C2Cl
InChI=1S/C11H7BrClF3N2O2/c1-2-20-10(19)7-8(13)18-4-5(12)3-6(9(18)17-7)11(14,15)16/h3-4H,2H2,1H3
KULXFAFNFUVLCX-UHFFFAOYSA-N
32
OSTBS31
JBG47-1-1/JBG47-2-1
2
BrC(C=C1C(F)(F)F)=CN2C1=NC(C(O)=O)=C2Cl
InChI=1S/C9H3BrClF3N2O2/c10-3-1-4(9(12,13)14)7-15-5(8(17)18)6(11)16(7)2-3/h1-2H,(H,17,18)
MQKCIXIKMRYCIE-UHFFFAOYSA-N
33
OSTBS32JBG48-1-12
BrC(C=C1C(F)(F)F)=CN2C1=NC(C(NCC3=CC=CS3)=O)=C2Cl
InChI=1S/C14H8BrClF3N3OS/c15-7-4-9(14(17,18)19)12-21-10(11(16)22(12)6-7)13(23)20-5-8-2-1-3-24-8/h1-4,6H,5H2,(H,20,23)
JUKPOLNDPDFEEC-UHFFFAOYSA-N
34
OSTBS33JBG52-1-12
BrC(C=C1C(F)(F)F)=CN2C1=NC(C(O)=O)=C2
InChI=1S/C9H4BrF3N2O2/c10-4-1-5(9(11,12)13)7-14-6(8(16)17)3-15(7)2-4/h1-3H,(H,16,17)
JDFYQROKYZZMOU-UHFFFAOYSA-N
35
OSTBS34JBG53-1-12
BrC(C=C1C(F)(F)F)=CN2C1=NC(C(NCC3=CC=CS3)=O)=C2
InChI=1S/C14H9BrF3N3OS/c15-8-4-10(14(16,17)18)12-20-11(7-21(12)6-8)13(22)19-5-9-2-1-3-23-9/h1-4,6-7H,5H2,(H,19,22)
SQRYKJCRNRZPAL-UHFFFAOYSA-N
36
OSTBS35JBG56-1-12
O=C(NCC1=CC=CS1)C2=CN(C=C(C#N)C=C3C(F)(F)F)C3=N2
InChI=1S/C15H9F3N4OS/c16-15(17,18)11-4-9(5-19)7-22-8-12(21-13(11)22)14(23)20-6-10-2-1-3-24-10/h1-4,7-8H,6H2,(H,20,23)
OLQRBDVSDOZFQZ-UHFFFAOYSA-N
37
OSTBS36JBG46-1-12
O=C(OCC)C1=CN2C=C(C#N)C=CC2=N1
InChI=1S/C11H9N3O2/c1-2-16-11(15)9-7-14-6-8(5-12)3-4-10(14)13-9/h3-4,6-7H,2H2,1H3
IZFWEISJHSMCDD-UHFFFAOYSA-N
38
OSTBS37JBG49-1-12
O=C(O)C1=CN2C=C(C#N)C=CC2=N1
InChI=1S/C9H5N3O2/c10-3-6-1-2-8-11-7(9(13)14)5-12(8)4-6/h1-2,4-5H,(H,13,14)
CVFNVXPJVITGNO-UHFFFAOYSA-N
39
OSTBS38JBG52-1-12
O=C(O)C1=CN2C=C(C(N)=O)C=CC2=N1
InChI=1S/C9H7N3O3/c10-8(13)5-1-2-7-11-6(9(14)15)4-12(7)3-5/h1-4H,(H2,10,13)(H,14,15)
SITNULOSHLJWKM-UHFFFAOYSA-N
40
OSTBS39JBG51-1-12
O=C(NCC1=CC=CS1)C2=CN3C=C(C#N)C=CC3=N2
InChI=1S/C14H10N4OS/c15-6-10-3-4-13-17-12(9-18(13)8-10)14(19)16-7-11-2-1-5-20-11/h1-5,8-9H,7H2,(H,16,19)
FULQYVHYHAXYIH-UHFFFAOYSA-N
41
OSTBS40JBG51-1-22
O=C(NCC1=CC=CS1)C2=CN3C=C(C(NCC4=CC=CS4)=O)C=CC3=N2
InChI=1S/C19H16N4O2S2/c24-18(20-9-14-3-1-7-26-14)13-5-6-17-22-16(12-23(17)11-13)19(25)21-10-15-4-2-8-27-15/h1-8,11-12H,9-10H2,(H,20,24)(H,21,25)
InChI=1S/C19H16N4O2S2/c24-18(20-9-14-3-1-7-26-14)13-5-6-17-22-16(12-23(17)11-13)19(25)21-10-15-4-2-8-27-15/h1-8,11-12H,9-10H2,(H,20,24)(H,21,25)
42
OSTBS41
JBG55-1-1/JBG55-2-1
2
NC1=C(Br)C=C(C#N)C=N1
InChI=1S/C6H4BrN3/c7-5-1-4(2-8)3-10-6(5)9/h1,3H,(H2,9,10)
CKUQTHSGTPGGFK-UHFFFAOYSA-N
43
OSTBS42
JBG57-1-1/JBG57-2-1
2
O=C(OCC)C1=CN2C=C(C#N)C=C(Br)C2=N1
InChI=1S/C11H8BrN3O2/c1-2-17-11(16)9-6-15-5-7(4-13)3-8(12)10(15)14-9/h3,5-6H,2H2,1H3
SNCIALVDIGTYPU-UHFFFAOYSA-N
44
OSTBS43JBG58-1-12
O=C(OCC)C1=C(Cl)N2C=C(C#N)C=C(Br)C2=N1
InChI=1S/C11H7BrClN3O2/c1-2-18-11(17)8-9(13)16-5-6(4-14)3-7(12)10(16)15-8/h3,5H,2H2,1H3
FPYRJWRTWXMFJO-UHFFFAOYSA-N
45
OSTBS44
JBG59-3-1/JBG59-4-1/JBG59-5-1
2
O=C(O)C1=CN2C=C(C#N)C=C(Br)C2=N1
InChI=1S/C9H4BrN3O2/c10-6-1-5(2-11)3-13-4-7(9(14)15)12-8(6)13/h1,3-4H,(H,14,15)
HQMUBVPJUOLLBU-UHFFFAOYSA-N
46
OSTBS45JBG61-1-12
O=C(NCC1=CC=CS1)C2=CN3C=C(C#N)C=C(Br)C3=N2
InChI=1S/C14H9BrN4OS/c15-11-4-9(5-16)7-19-8-12(18-13(11)19)14(20)17-6-10-2-1-3-21-10/h1-4,7-8H,6H2,(H,17,20)
MTKDGNZUIFVCTG-UHFFFAOYSA-N
47
OSTBS46JBG54-1-12
InChI=1S/C12H11N3O2/c1-3-17-12(16)10-7-15-8(2)9(6-13)4-5-11(15)14-10/h4-5,7H,3H2,1-2H3
GTGRFVIPEISHPK-UHFFFAOYSA-N
48
OSTBS47JBG60-1-12
InChI=1S/C10H7N3O2/c1-6-7(4-11)2-3-9-12-8(10(14)15)5-13(6)9/h2-3,5H,1H3,(H,14,15)
ABDVPTJLWAXTJJ-UHFFFAOYSA-N
49
OSTBS48JBG62-1-12
InChI=1S/C15H12N4OS/c1-10-11(7-16)4-5-14-18-13(9-19(10)14)15(20)17-8-12-3-2-6-21-12/h2-6,9H,8H2,1H3,(H,17,20)
BIAULWNQQPGHSL-UHFFFAOYSA-N
50
OSTBS49JBG64-2-12
InChI=1S/C12H7ClF3N3O2/c1-2-21-11(20)8-9(13)19-5-6(4-17)3-7(10(19)18-8)12(14,15)16/h3,5H,2H2,1H3
HPTHOKOWDIBQHZ-UHFFFAOYSA-N
51
OSTBS50
JBG71-1-1/JBG71-1-2
2
InChI=1S/C9H3BrClN3O2/c10-5-1-4(2-12)3-14-7(11)6(9(15)16)13-8(5)14/h1,3H,(H,15,16)
GDZSSNLMZHAYHQ-UHFFFAOYSA-N
52
OSTBS51
JBG72-1-1/JBG72-2-1
2
InChI=1S/C14H8BrClN4OS/c15-10-4-8(5-17)7-20-12(16)11(19-13(10)20)14(21)18-6-9-2-1-3-22-9/h1-4,7H,6H2,(H,18,21)
UTRVNDQXKPSIRJ-UHFFFAOYSA-N
53
OSTBS52JBG63-1-12
BrC(C=C[5]C)=CN[3]C(@6)=NC(C(OCC)=O)=C@4
ULSKXXDRTOINIA-UHFFFAOYSA-N
54
OSTBS53JBG65-1-12
InChI=1S/C11H10BrClN2O2/c1-3-17-11(16)8-9(13)15-5-7(12)4-6(2)10(15)14-8/h4-5H,3H2,1-2H3
OZWRICROJNKUHN-UHFFFAOYSA-N
55
OSTBS54JBG68-1-22
InChI=1S/C11H10BrClN2O2/c1-3-17-11(16)8-9(13)15-5-7(12)4-6(2)10(15)14-8/h4-5H,3H2,1-2H3
OZWRICROJNKUHN-UHFFFAOYSA-N
56
OSTBS55
JBG69-1-1/JBG69-1-2
2
InChI=1S/C9H6BrClN2O2/c1-4-2-5(10)3-13-7(11)6(9(14)15)12-8(4)13/h2-3H,1H3,(H,14,15)
ZCOHJNFKAMWDRH-UHFFFAOYSA-N
57
OSTBS56JBG70-1-12
BrC(C=C1C)=CN2C1=NC(C(NCC3=CC=CS3)=O)=C2Cl
InChI=1S/C14H11BrClN3OS/c1-8-5-9(15)7-19-12(16)11(18-13(8)19)14(20)17-6-10-3-2-4-21-10/h2-5,7H,6H2,1H3,(H,17,20)
RDYZADJXLXUXPD-UHFFFAOYSA-N
58
OSTBS57JBG73-1-12
O=C(NCC1=CC=CS1)C2=C(Cl)N3C=C(C#N)C=C(C)C3=N2
O=C(NCC[16]=CC=CS@16)C[7]=C(Cl)N[3]C=C(C#N)C=C(C)C(@4)=N@8
DEXNAECITPTBHS-UHFFFAOYSA-N
59
OSTBS58JBG74-1-12
O=C(NCC1=CC=C(C)C=C1)C2=C(Cl)N3C=C(C#N)C=C(C(F)(F)F)C3=N2
InChI=1S/C18H12ClF3N4O/c1-10-2-4-11(5-3-10)8-24-17(27)14-15(19)26-9-12(7-23)6-13(16(26)25-14)18(20,21)22/h2-6,9H,8H2,1H3,(H,24,27)
GUNQCVGHDINXHT-UHFFFAOYSA-N
60
OSTBS59
JBG75-1-2/JBG78-1-4
2
BrC(C=C1C(F)(F)F)=CN2C1=NC(C(NCCS(=O)(C)=O)=O)=C2Cl
InChI=1S/C12H10BrClF3N3O3S/c1-24(22,23)3-2-18-11(21)8-9(14)20-5-6(13)4-7(10(20)19-8)12(15,16)17/h4-5H,2-3H2,1H3,(H,18,21)
SDRPXQGMLZYORH-UHFFFAOYSA-N
61
OSTBS60JBG78-1-32
O=C(NCCS(C)(=O)=O)C1=C(Cl)N2C=C(C#N)C=C(C(F)(F)F)C2=N1
O=C(NCCS(C)(=O)=O)C[7]=C(Cl)N[3]C=C(C#N)C=C(C(F)(F)F)C(@4)=N@8
QMLIEQUNMQLXQC-UHFFFAOYSA-N
62
OSTBS61JBG81-2-12
O=C(OCC)C1=CN2C=C(C#N)C=C(C#C[Si](C)(C)C)C2=N1
InChI=1S/C16H17N3O2Si/c1-5-21-16(20)14-11-19-10-12(9-17)8-13(15(19)18-14)6-7-22(2,3)4/h8,10-11H,5H2,1-4H3
UADPMEREWCQGBT-UHFFFAOYSA-N
63
OSTBS62JBG82-1-12
O=C(OCC)C1=CN2C=C(C#N)C=C(C3=CCOCC3)C2=N1
InChI=1S/C16H15N3O3/c1-2-22-16(20)14-10-19-9-11(8-17)7-13(15(19)18-14)12-3-5-21-6-4-12/h3,7,9-10H,2,4-6H2,1H3
LFTJYYIVBLZVGH-UHFFFAOYSA-N
64
OSTBS63JBG83-1-12
O=C(O)C1=CN2C=C(C(O)=O)C=C(C3=CCOCC3)C2=N1
InChI=1S/C14H12N2O5/c17-13(18)9-5-10(8-1-3-21-4-2-8)12-15-11(14(19)20)7-16(12)6-9/h1,5-7H,2-4H2,(H,17,18)(H,19,20)
GHHYDSVOTQHUCZ-UHFFFAOYSA-N
65
OSTBS64JBG84-1-22
O=C(O)C1=C(Cl)N2C=C(C(O)=O)C=C(C3=CCOCC3)C2=N1
InChI=1S/C14H11ClN2O5/c15-11-10(14(20)21)16-12-9(7-1-3-22-4-2-7)5-8(13(18)19)6-17(11)12/h1,5-6H,2-4H2,(H,18,19)(H,20,21)
WFTCKOCPLVLEEY-UHFFFAOYSA-N
66
OSTBS65JBG85-1-12
O=C(O)C1=CN2C=C(C(N)=O)C=C(C#C)C2=N1
InChI=1S/C11H7N3O3/c1-2-6-3-7(9(12)15)4-14-5-8(11(16)17)13-10(6)14/h1,3-5H,(H2,12,15)(H,16,17)
FRBJKCJFIVTXPD-UHFFFAOYSA-N
67
OSTBS66JBG87-1-42
O=C(OCC)C1=CN2C=C(C#N)C=C(C#CCCO)C2=N1
O=C(OCC)C[7]=CN[3]C=C(C#N)C=C(C#CCCO)C(@4)=N@8
DNUZWCIUPDIOCO-UHFFFAOYSA-N
68
OSTBS67JBG88-1-12
O=C(NCCSCC)C1=C(Cl)N2C=C(Br)C=C(C(F)(F)F)C2=N1
InChI=1S/C13H12BrClF3N3OS/c1-2-23-4-3-19-12(22)9-10(15)21-6-7(14)5-8(11(21)20-9)13(16,17)18/h5-6H,2-4H2,1H3,(H,19,22)
IQRBYPALQGISJN-UHFFFAOYSA-N
69
OSTBS68JBG89-1-12
O=C(C1=C(Cl)N2C=C(Br)C=C(C(F)(F)F)C2=N1)NCC3(C)COC3
InChI=1S/C14H12BrClF3N3O2/c1-13(5-24-6-13)4-20-12(23)9-10(16)22-3-7(15)2-8(11(22)21-9)14(17,18)19/h2-3H,4-6H2,1H3,(H,20,23)
RPBZEXWODXJVPQ-UHFFFAOYSA-N
70
OSTBS69JBG90-1-12
O=C(C1=C(Cl)N2C=C(Br)C=C(C(F)(F)F)C2=N1)NCCC3=CC=CS3
InChI=1S/C15H10BrClF3N3OS/c16-8-6-10(15(18,19)20)13-22-11(12(17)23(13)7-8)14(24)21-4-3-9-2-1-5-25-9/h1-2,5-7H,3-4H2,(H,21,24)
DECNBLCLVJVDLG-UHFFFAOYSA-N
71
OSTBS70JBG91-1-22
O=C(C1=C(Cl)N2C=C(Br)C=C(C(F)(F)F)C2=N1)NCC3=CC=NC=C3
InChI=1S/C15H9BrClF3N4O/c16-9-5-10(15(18,19)20)13-23-11(12(17)24(13)7-9)14(25)22-6-8-1-3-21-4-2-8/h1-5,7H,6H2,(H,22,25)
LLOMWUPRIQQPQS-UHFFFAOYSA-N
72
OSTBS71JBG92-1-22
O=C(NCCSCC)C1=C(Cl)N2C=C(C#N)C=C(C(F)(F)F)C2=N1
InChI=1S/C14H12ClF3N4OS/c1-2-24-4-3-20-13(23)10-11(15)22-7-8(6-19)5-9(12(22)21-10)14(16,17)18/h5,7H,2-4H2,1H3,(H,20,23)
WCWZAXHLODQHLX-UHFFFAOYSA-N
73
OSTBS72
JBG94-1-1/ JBG98-1-1
2
O=C(C1=C(Cl)N2C=C(Br)C=C(C(F)(F)F)C2=N1)NCC3=CC=CO3
InChI=1S/C14H8BrClF3N3O2/c15-7-4-9(14(17,18)19)12-21-10(11(16)22(12)6-7)13(23)20-5-8-2-1-3-24-8/h1-4,6H,5H2,(H,20,23)
LILXHIILABJUMR-UHFFFAOYSA-N
74
OSTBS73JBG95-1-12
O=C(C1=C(Cl)N2C=C(Br)C=C(C(F)(F)F)C2=N1)NCC3=CSC=C3
InChI=1S/C14H8BrClF3N3OS/c15-8-3-9(14(17,18)19)12-21-10(11(16)22(12)5-8)13(23)20-4-7-1-2-24-6-7/h1-3,5-6H,4H2,(H,20,23)
ISDAFDDROFLCIW-UHFFFAOYSA-N
75
OSTBS74JBG96-1-22
vO=C(C1=C(Cl)N2C=C(C#N)C=C(C(F)(F)F)C2=N1)NCCC3=CC=CS3
InChI=1S/C16H10ClF3N4OS/c17-13-12(15(25)22-4-3-10-2-1-5-26-10)23-14-11(16(18,19)20)6-9(7-21)8-24(13)14/h1-2,5-6,8H,3-4H2,(H,22,25)
XNSAMDRYQJRSBV-UHFFFAOYSA-N
76
OSTBS75JBG97-1-12
O=C(C1=C(Cl)N2C=C(C#N)C=C(C(F)(F)F)C2=N1)NCC3=CC=NC=C3
InChI=1S/C16H9ClF3N5O/c17-13-12(15(26)23-7-9-1-3-22-4-2-9)24-14-11(16(18,19)20)5-10(6-21)8-25(13)14/h1-5,8H,7H2,(H,23,26)
QBDCUXBWUYLGSC-UHFFFAOYSA-N
77
OSTBS76JBG98-1-22
O=C(C1=C(Cl)N2C=C(C#N)C=C(C(F)(F)F)C2=N1)NCC3=CC=CO3
InChI=1S/C15H8ClF3N4O2/c16-12-11(14(24)21-6-9-2-1-3-25-9)22-13-10(15(17,18)19)4-8(5-20)7-23(12)13/h1-4,7H,6H2,(H,21,24)
CCQQXSOKXOTVSA-UHFFFAOYSA-N
78
OSTBS77JBG99-1-12
O=C(C1=C(Cl)N2C=C(Br)C=C(C(F)(F)F)C2=N1)NCC3CCOCC3
InChI=1S/C15H14BrClF3N3O2/c16-9-5-10(15(18,19)20)13-22-11(12(17)23(13)7-9)14(24)21-6-8-1-3-25-4-2-8/h5,7-8H,1-4,6H2,(H,21,24)
LGRZDYVDMIHQFC-UHFFFAOYSA-N
79
OSTBS78JBG100-1-12
O=C(C1=C(Cl)N2C=C(C#N)C=C(C(F)(F)F)C2=N1)NCC3=CSC=C3
InChI=1S/C15H8ClF3N4OS/c16-12-11(14(24)21-5-8-1-2-25-7-8)22-13-10(15(17,18)19)3-9(4-20)6-23(12)13/h1-3,6-7H,5H2,(H,21,24)
IKZKNBZAEZNLLD-UHFFFAOYSA-N
80
OSTBS791
C1(C=CS2)=C2C3(CCN(CC4=CC(OCCO5)=C5C=C4)CC3)OCC1
InChI=1S/C20H23NO3S/c1-2-17-18(23-11-10-22-17)13-15(1)14-21-7-5-20(6-8-21)19-16(3-9-24-20)4-12-25-19/h1-2,4,12-13H,3,5-11,14H2
NBXKRKKRGWIJSF-UHFFFAOYSA-N
Javier Osende Thesis Compound 62E
81
OSTBS80
JBG25-1-1 / JBG25-2-1
3
COC(C(OC)=C1)=CC2=C1C3(CCN(CC4=CC(OCCO5)=C5C=C4)CC3)OCC2
InChI=1S/C24H29NO5/c1-26-21-14-18-5-10-30-24(19(18)15-22(21)27-2)6-8-25(9-7-24)16-17-3-4-20-23(13-17)29-12-11-28-20/h3-4,13-15H,5-12,16H2,1-2H3
FKSZPBKYQLPKHD-UHFFFAOYSA-N
Javier Osende Thesis Compound 62B
82
OSTBS81
JBG26-1-1/ JBG26-2-1
3
NC1=C(Cl)C(Cl)=CC(Cl)=C1O
InChI=1S/C6H4Cl3NO/c7-2-1-3(8)6(11)5(10)4(2)9/h1,11H,10H2
QQDKXJSYZGJGKJ-UHFFFAOYSA-N
83
OSTBS82JBG27-1-13
OC(C[N+]1([H])CCOCC1)=O.[Cl-]
InChI=1S/C6H11NO3.ClH/c8-6(9)5-7-1-3-10-4-2-7;/h1-5H2,(H,8,9);1H
ICGYBJNONRDZOP-UHFFFAOYSA-N
84
OSTBS83JBG29-3-4/ JBG29-4-1/ JBG29-4-2/FI10-2 Prep3OC(C(Cl)=C1)=C(NC(CN2CCOCC2)=O)C(Cl)=C1ClInChI=1S/C12H13Cl3N2O3/c13-7-5-8(14)12(19)11(10(7)15)16-9(18)6-17-1-3-20-4-2-17/h5,19H,1-4,6H2,(H,16,18)QEDWHPUOGUHTIQ-UHFFFAOYSA-N>1252.01MOUSE0.48<4
85
HUMAN0.397
86
OSTBS84JBG31-1-13
OC1=C([N+]([O-])=O)C=C(Cl)C(Cl)=C1
InChI=1S/C6H3Cl2NO3/c7-3-1-5(9(11)12)6(10)2-4(3)8/h1-2,10H
CEFFUJIHZMPDID-UHFFFAOYSA-N
87
OSTBS85JBG32-1-13
OC1=C(N)C=C(Cl)C(Cl)=C1
InChI=1S/C6H5Cl2NO/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H,9H2
UVIBWGFLURLRHR-UHFFFAOYSA-N
88
OSTBS86JBG34-1-13
ClC1=CC(Cl)=C(O)C([N+]([O-])=O)=C1
InChI=1S/C6H3Cl2NO3/c7-3-1-4(8)6(10)5(2-3)9(11)12/h1-2,10H
ZYRUVWYFRXWFDY-UHFFFAOYSA-N
89
OSTBS87JBG36-1-13
NC1=CC(Cl)=CC(Cl)=C1O
InChI=1S/C6H5Cl2NO/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H,9H2
WASQBNCGNUTVNI-UHFFFAOYSA-N
90
OSTBS88JBG37-1-13
OC(C=C1Cl)=C(NC(CN2CCOCC2)=O)C=C1Cl
InChI=1S/C12H14Cl2N2O3/c13-8-5-10(11(17)6-9(8)14)15-12(18)7-16-1-3-19-4-2-16/h5-6,17H,1-4,7H2,(H,15,18)
FPRUXLLKFRROCA-UHFFFAOYSA-N>12527.81=4
91
OSTBS89JBG38-1-23
CC1=CC(NC(CN2CCOCC2)=O)=CC(C)=C1
InChI=1S/C14H20N2O2/c1-11-7-12(2)9-13(8-11)15-14(17)10-16-3-5-18-6-4-16/h7-9H,3-6,10H2,1-2H3,(H,15,17)
NSTIWQNOUZNNKZ-UHFFFAOYSA-N>125>100<4
92
OSTBS90JBG39-1-13
OC(C(Cl)=C1)=C(NC(CN2CCSCC2)=O)C(Cl)=C1Cl
InChI=1S/C12H13Cl3N2O2S/c13-7-5-8(14)12(19)11(10(7)15)16-9(18)6-17-1-3-20-4-2-17/h5,19H,1-4,6H2,(H,16,18)
VYNBPKJIWCVXFP-UHFFFAOYSA-N>1252.58<4
93
OSTBS91JBG40-1-13
OC(C(Cl)=C1)=C(NC(CN2CCOCC2)=O)C([H])=C1Cl
InChI=1S/C14H20N2O2/c1-11-4-3-5-13(12(11)2)15-14(17)10-16-6-8-18-9-7-16/h3-5H,6-10H2,1-2H3,(H,15,17)
FDWCKYSRCPWPTO-UHFFFAOYSA-N20.84
94
OSTBS92JBG41-1-13CC(C(NC(CN1CCOCC1)=O)=CC=C2)=C2CInChI=1S/C14H20N2O2/c1-11-4-3-5-13(12(11)2)15-14(17)10-16-6-8-18-9-7-16/h3-5H,6-10H2,1-2H3,(H,15,17)PPTFUQPLPCCALB-UHFFFAOYSA-N>125>100MOUSE1.0752<4
95
HUMAN0.4327
96
OSTBS93JBG44-1-13
O=C(CN1CCOCC1)NC2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2
InChI=1S/C14H14F6N2O2/c15-13(16,17)9-5-10(14(18,19)20)7-11(6-9)21-12(23)8-22-1-3-24-4-2-22/h5-7H,1-4,8H2,(H,21,23)
ZOIAWWPMYGNMJA-UHFFFAOYSA-N>125>100<4
97
OSTBS943
OC(C(Cl)=C1)=C(NC(CN(C)C)=O)C(Cl)=C1Cl
InChI=1S/C10H11Cl3N2O2/c1-15(2)4-7(16)14-9-8(13)5(11)3-6(12)10(9)17/h3,17H,4H2,1-2H3,(H,14,16)
LKPJKFRGNQQAEI-UHFFFAOYSA-N1.69
98
OSTBS953
OC(C(Cl)=C1)=C(NC(CN2CCCC2)=O)C(Cl)=C1Cl
InChI=1S/C12H13Cl3N2O2/c13-7-5-8(14)12(19)11(10(7)15)16-9(18)6-17-3-1-2-4-17/h5,19H,1-4,6H2,(H,16,18)
WJZKZIGPRKVIBP-UHFFFAOYSA-N2.65
99
OSTBS963
OC(C(Cl)=C1)=C(NC(CN2CCCCC2)=O)C(Cl)=C1Cl
InChI=1S/C13H15Cl3N2O2/c14-8-6-9(15)13(20)12(11(8)16)17-10(19)7-18-4-2-1-3-5-18/h6,20H,1-5,7H2,(H,17,19)
JSAQWFABXMOLEF-UHFFFAOYSA-N2.67
100
OSTBS973
OC(C(Cl)=C1)=C(NC(CN(CC)CC)=O)C(Cl)=C1Cl
InChI=1S/C12H15Cl3N2O2/c1-3-17(4-2)6-9(18)16-11-10(15)7(13)5-8(14)12(11)19/h5,19H,3-4,6H2,1-2H3,(H,16,18)
USDMRGLCXBKDFO-UHFFFAOYSA-N3.01
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