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1 | OSTB ID | Other ID | PubChem CID | OSTB Series | SMILES | InChI | InChIKey | MOD | IC50 H37Rv (uM) | MOD | MIC H37Rv (µM) | MOD | NR IC90 (µM) 7 days | ANIMAL_SPECIES | MICROSOMES | MOD | Cytotox(pIC50) | URLs | ||||||||
2 | OSTBS1 | 1 | [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 | OSTBS2 | 1 | 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-N | 5 | ||||||||||||||||||||
4 | OSTBS3 | 1 | 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 | OSTBS4 | OSM-S-210 | 1 | 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-N | 1.25 | 2 | ||||||||||||||||||
6 | OSTBS5 | 1 | 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-N | 10 | ||||||||||||||||||||
7 | OSTBS6 | 1 | 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 | OSTBS7 | 1 | 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-N | 1.25 | ||||||||||||||||||||
9 | OSTBS8 | OSM-S-214 | 1 | 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-N | 1.25 | 7 | ||||||||||||||||||
10 | OSTBS9 | 1 | 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 | OSTBS10 | 1 | 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 | OSTBS11 | 1 | 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 | OSTBS12 | 1 | 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 | OSTBS13 | 1 | 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 | OSTBS14 | 1 | 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 | OSTBS15 | OSM-S-194 | 1 | 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-N | 125 | |||||||||||||||||||
17 | OSTBS16 | OSM-S-199 | 1 | 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-N | 93 | |||||||||||||||||||
18 | OSTBS17 | OSM-S-197 | 1 | 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 | OSTBS18 | OSM-S-200 | 1 | 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-N | 93 | |||||||||||||||||||
20 | OSTBS19 | OSM-S-195 | 1 | 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-N | 125 | |||||||||||||||||||
21 | OSTBS20 | OSM-S-196 | 1 | 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 | OSTBS21 | JBG5-1 | 1 | 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-N | 3 | |||||||||||||||||||
23 | OSTBS22 | JBG12-1 | 1 | 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-N | 14 | |||||||||||||||||||
24 | OSTBS23 | JBG14-2 | 1 | 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-N | 3 | |||||||||||||||||||
25 | OSTBS24 | JBG15-3 | 1 | 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-N | 14 | |||||||||||||||||||
26 | OSTBS25 | JBG16-1 | 1 | 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 | OSTBS26 | JBG20-1 | 1 | 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-N | 32 | |||||||||||||||||||
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 | OSTBS32 | JBG48-1-1 | 2 | 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 | OSTBS33 | JBG52-1-1 | 2 | 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 | OSTBS34 | JBG53-1-1 | 2 | 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 | OSTBS35 | JBG56-1-1 | 2 | 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 | OSTBS36 | JBG46-1-1 | 2 | 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 | OSTBS37 | JBG49-1-1 | 2 | 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 | OSTBS38 | JBG52-1-1 | 2 | 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 | OSTBS39 | JBG51-1-1 | 2 | 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 | OSTBS40 | JBG51-1-2 | 2 | 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 | OSTBS43 | JBG58-1-1 | 2 | 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 | OSTBS45 | JBG61-1-1 | 2 | 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 | OSTBS46 | JBG54-1-1 | 2 | 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 | OSTBS47 | JBG60-1-1 | 2 | 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 | OSTBS48 | JBG62-1-1 | 2 | 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 | OSTBS49 | JBG64-2-1 | 2 | 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 | OSTBS52 | JBG63-1-1 | 2 | BrC(C=C[5]C)=CN[3]C(@6)=NC(C(OCC)=O)=C@4 | ULSKXXDRTOINIA-UHFFFAOYSA-N | |||||||||||||||||||||
54 | OSTBS53 | JBG65-1-1 | 2 | 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 | OSTBS54 | JBG68-1-2 | 2 | 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 | OSTBS56 | JBG70-1-1 | 2 | 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 | OSTBS57 | JBG73-1-1 | 2 | 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 | OSTBS58 | JBG74-1-1 | 2 | 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 | OSTBS60 | JBG78-1-3 | 2 | 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 | OSTBS61 | JBG81-2-1 | 2 | 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 | OSTBS62 | JBG82-1-1 | 2 | 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 | OSTBS63 | JBG83-1-1 | 2 | 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 | OSTBS64 | JBG84-1-2 | 2 | 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 | OSTBS65 | JBG85-1-1 | 2 | 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 | OSTBS66 | JBG87-1-4 | 2 | 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 | OSTBS67 | JBG88-1-1 | 2 | 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 | OSTBS68 | JBG89-1-1 | 2 | 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 | OSTBS69 | JBG90-1-1 | 2 | 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 | OSTBS70 | JBG91-1-2 | 2 | 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 | OSTBS71 | JBG92-1-2 | 2 | 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 | OSTBS73 | JBG95-1-1 | 2 | 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 | OSTBS74 | JBG96-1-2 | 2 | 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 | OSTBS75 | JBG97-1-1 | 2 | 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 | OSTBS76 | JBG98-1-2 | 2 | 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 | OSTBS77 | JBG99-1-1 | 2 | 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 | OSTBS78 | JBG100-1-1 | 2 | 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 | OSTBS79 | 1 | 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 | OSTBS82 | JBG27-1-1 | 3 | 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 | OSTBS83 | JBG29-3-4/ JBG29-4-1/ JBG29-4-2/FI10-2 Prep | 3 | OC(C(Cl)=C1)=C(NC(CN2CCOCC2)=O)C(Cl)=C1Cl | InChI=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 | > | 125 | 2.01 | MOUSE | 0.48 | < | 4 | |||||||||||||
85 | HUMAN | 0.397 | ||||||||||||||||||||||||
86 | OSTBS84 | JBG31-1-1 | 3 | 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 | OSTBS85 | JBG32-1-1 | 3 | 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 | OSTBS86 | JBG34-1-1 | 3 | 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 | OSTBS87 | JBG36-1-1 | 3 | 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 | OSTBS88 | JBG37-1-1 | 3 | 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 | > | 125 | 27.81 | = | 4 | |||||||||||||||
91 | OSTBS89 | JBG38-1-2 | 3 | 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 | OSTBS90 | JBG39-1-1 | 3 | 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 | > | 125 | 2.58 | < | 4 | |||||||||||||||
93 | OSTBS91 | JBG40-1-1 | 3 | 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-N | 20.84 | |||||||||||||||||||
94 | OSTBS92 | JBG41-1-1 | 3 | CC(C(NC(CN1CCOCC1)=O)=CC=C2)=C2C | 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) | PPTFUQPLPCCALB-UHFFFAOYSA-N | > | 125 | > | 100 | MOUSE | 1.0752 | < | 4 | ||||||||||||
95 | HUMAN | 0.4327 | ||||||||||||||||||||||||
96 | OSTBS93 | JBG44-1-1 | 3 | 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 | OSTBS94 | 3 | 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-N | 1.69 | ||||||||||||||||||||
98 | OSTBS95 | 3 | 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-N | 2.65 | ||||||||||||||||||||
99 | OSTBS96 | 3 | 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-N | 2.67 | ||||||||||||||||||||
100 | OSTBS97 | 3 | 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-N | 3.01 |