vuhongtien/sn68 · Datasets at Hugging Face

"6A4C62355217EA6C_D39599117C2C621E_6031_UN"

"6A4C62355217EA6C"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC=C(C=C3)C[N]4C=NC5=C4C=CC=C5"

"C23H17N3O3S"

415.4656

7

0

6

98.39

0.087

586.0406

0.4296

0.4

2 0

6

30

"0 0 0 0 0 0"

4

5

0

"InChI=1S/C23H17N3O3S/c27-23(21-22(29-15-25-21)20-6-3-11-30-20)28-13-17-9-7-16(8-10-17)12-26-14-24-18-4-1-2-5-19(18)26/h1-11,14-15H,12-13H2"

"InChIKey=XLXYWVJGBISYOP-UHFFFAOYSA-N"

"6A4C62355217EA6C"

0

null

0

""

"0 0 0 0 0 0"

4.109

null

118

"plus 50 ester 35 unfavorable_heavy_atom_count 33.3333"

"0E1ABAF7B0076D8D"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH2:20]([C:21]3=[CH:22][CH:23]=[C:24]([CH:25]=[CH:26]3)[CH2:27][N:28]4[CH:29]=[N:30][C:31]5=[C:32]4[CH:33]=[CH:34][CH:35]=[CH:36]5)O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:20][C:21]3=[CH:22][CH:23]=[C:24]([CH:25]=[CH:26]3)[CH2:27][N:28]4[CH:29]=[N:30][C:31]5=[C:32]4[CH:33]=[CH:34][CH:35]=[CH:36]5"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C15H14N2O/c18-10-13-7-5-12(6-8-13)9-17-11-16-14-3-1-2-4-15(14)17/h1-8,11,18H,9-10H2!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C23H17N3O3S/c27-23(21-22(29-15-25-21)20-6-3-11-30-20)28-13-17-9-7-16(8-10-17)12-26-14-24-18-4-1-2-5-19(18)26/h1-11,14-15H,12-13H2/d+"

"Long-RInChIKey=SA-FUHFF-BZZVEQIHURWLCW-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--XLXYWVJGBISYOP-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-CWSWYFZCUD-XLXYWVJGBI-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=TZDQDONVDVLXKACCJ-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"09577F3B56B32317"

"OCC1=CC=C(C=C1)C[N]2C=NC3=C2C=CC=C3"

ENAMINE2019Q4

"EN300-6501357"

"InChI=1S/C15H14N2O/c18-10-13-7-5-12(6-8-13)9-17-11-16-14-3-1-2-4-15(14)17/h1-8,11,18H,9-10H2"

"InChIKey=BZZVEQIHURWLCW-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-6501357"

304

plus

22,902

"72C28A4035E1B5CA_31DFF82E86E1AEF6_6031_UN"

"72C28A4035E1B5CA"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC(=CC=C3)C4=CC=C(C=C4)F"

"C21H14FNO3S"

379.4049

6

0

6

80.57

0.0476

499.8184

0.4992

0.5

1 0

6

27

"0 0 0 0 0 0"

4

0

"InChI=1S/C21H14FNO3S/c22-17-8-6-15(7-9-17)16-4-1-3-14(11-16)12-25-21(24)19-20(26-13-23-19)18-5-2-10-27-18/h1-11,13H,12H2"

"InChIKey=ZYFBSOUXSCNXIT-UHFFFAOYSA-N"

"72C28A4035E1B5CA"

0

null

0

""

"0 0 0 0 0 0"

4.901

null

48

"ester 35 unfavorable_heavy_atom_count 13.3333"

"A8B5D95DDA458AC7"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH2:20]([C:21]3=[CH:22][C:23](=[CH:24][CH:25]=[CH:26]3)[C:27]4=[CH:28][CH:29]=[C:30]([CH:31]=[CH:32]4)[F:33])O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:20][C:21]3=[CH:22][C:23](=[CH:24][CH:25]=[CH:26]3)[C:27]4=[CH:28][CH:29]=[C:30]([CH:31]=[CH:32]4)[F:33]"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C13H11FO/c14-13-6-4-11(5-7-13)12-3-1-2-10(8-12)9-15/h1-8,15H,9H2!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C21H14FNO3S/c22-17-8-6-15(7-9-17)16-4-1-3-14(11-16)12-25-21(24)19-20(26-13-23-19)18-5-2-10-27-18/h1-11,13H,12H2/d+"

"Long-RInChIKey=SA-FUHFF-JJAPITJSVHLHNH-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--ZYFBSOUXSCNXIT-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-YAECLDFBAL-ZYFBSOUXSC-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=NQHYHBJERLPUOCMSZ-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"EB1D1E04AC7EEFFF"

"OCC1=CC(=CC=C1)C2=CC=C(C=C2)F"

ENAMINE2019Q4

"EN300-6245403"

"InChI=1S/C13H11FO/c14-13-6-4-11(5-7-13)12-3-1-2-10(8-12)9-15/h1-8,15H,9H2"

"InChIKey=JJAPITJSVHLHNH-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-6245403"

304

plus

22,908

"B676094A32B73667_2C7E96D85A83E658_6031_UN"

"B676094A32B73667"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC(=CC=C3)C#CC4=CC=CC=C4"

"C23H15NO3S"

385.4364

7

0

5

80.57

0.0435

591.1451

0.3281

0.5

1 0

5

28

"0 0 0 0 0 0"

4

0

"InChI=1S/C23H15NO3S/c25-23(21-22(27-16-24-21)20-10-5-13-28-20)26-15-19-9-4-8-18(14-19)12-11-17-6-2-1-3-7-17/h1-10,13-14,16H,15H2"

"InChIKey=QPMPTLHGGNCHEW-UHFFFAOYSA-N"

"B676094A32B73667"

1

null

0

""

"0 0 0 0 0 0"

5.4

null

105

"acetylene 50 ester 35 unfavorable_heavy_atom_count 20"

"812508987FDB152C"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH2:20]([C:21]3=[CH:22][C:23](=[CH:24][CH:25]=[CH:26]3)[C:27]#[C:28][C:29]4=[CH:30][CH:31]=[CH:32][CH:33]=[CH:34]4)O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:20][C:21]3=[CH:22][C:23](=[CH:24][CH:25]=[CH:26]3)[C:27]#[C:28][C:29]4=[CH:30][CH:31]=[CH:32][CH:33]=[CH:34]4"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C15H12O/c16-12-15-8-4-7-14(11-15)10-9-13-5-2-1-3-6-13/h1-8,11,16H,12H2!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C23H15NO3S/c25-23(21-22(27-16-24-21)20-10-5-13-28-20)26-15-19-9-4-8-18(14-19)12-11-17-6-2-1-3-7-17/h1-10,13-14,16H,15H2/d+"

"Long-RInChIKey=SA-FUHFF-YOLPZRFRLKMOOQ-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--QPMPTLHGGNCHEW-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-FYXGYJFAJO-QPMPTLHGGN-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=HJHLIDMKDNJVKWJFR-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"F6BC70F2701CA751"

"OCC1=CC(=CC=C1)C#CC2=CC=CC=C2"

ENAMINE2019Q4

"EN300-6503734"

"InChI=1S/C15H12O/c16-12-15-8-4-7-14(11-15)10-9-13-5-2-1-3-6-13/h1-8,11,16H,12H2"

"InChIKey=YOLPZRFRLKMOOQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-6503734"

304

plus

22,911

"3EE58EBE776215C1_11182A66738B2703_6031_UN"

"3EE58EBE776215C1"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4=NC3=C(C=CC=C3)[N]4C5CCNC5"

"C20H18N4O3S"

394.4472

6

1

7

110.42

0.25

567.5689

0.5599

0.25

3 0

7

28

"1 0 1 0 0 0"

4

5

4

1

"InChI=1S/C20H18N4O3S/c25-20(18-19(27-12-22-18)16-6-3-9-28-16)26-11-17-23-14-4-1-2-5-15(14)24(17)13-7-8-21-10-13/h1-6,9,12-13,21H,7-8,10-11H2"

"InChIKey=HEAZHMHEKCKMBZ-UHFFFAOYSA-N"

"3EE58EBE776215C1"

0

null

0

""

"0 0 0 0 0 0"

2.208

null

155

"plus 100 ester 35 unfavorable_heavy_atom_count 20"

"D9A66E353A9E1900"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH2:20]([C:21]4=[N:22][C:23]3=[C:24]([CH:25]=[CH:26][CH:27]=[CH:28]3)[N:29]4[CH:30]5[CH2:31][CH2:32][NH:33][CH2:34]5)O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:20][C:21]4=[N:22][C:23]3=[C:24]([CH:25]=[CH:26][CH:27]=[CH:28]3)[N:29]4[CH:30]5[CH2:31][CH2:32][NH:33][CH2:34]5"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C12H15N3O/c16-8-12-14-10-3-1-2-4-11(10)15(12)9-5-6-13-7-9/h1-4,9,13,16H,5-8H2!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C20H18N4O3S/c25-20(18-19(27-12-22-18)16-6-3-9-28-16)26-11-17-23-14-4-1-2-5-15(14)24(17)13-7-8-21-10-13/h1-6,9,12-13,21H,7-8,10-11H2/d+"

"Long-RInChIKey=SA-FUHFF-BIADZUFWLPCKIW-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--HEAZHMHEKCKMBZ-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-NMFDKFHRWM-HEAZHMHEKC-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=KYSYGUMTEFDWFODRG-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"CBDACC4C5914660A"

"OCC2=NC1=C(C=CC=C1)[N]2C3CCNC3"

ENAMINE2019Q4

"EN300-6498210"

"InChI=1S/C12H15N3O/c16-8-12-14-10-3-1-2-4-11(10)15(12)9-5-6-13-7-9/h1-4,9,13,16H,5-8H2"

"InChIKey=BIADZUFWLPCKIW-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-6498210"

304

plus

22,913

"638F22078A9D29E0_ED9AB2798B82DF98_6031_UN"

"638F22078A9D29E0"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCOC(C(SC(OCC)=S)(C)C)=O"

"C17H19NO6S3"

429.5202

12

0

10

173.49

0.4118

544.7618

0.3366

0

1 0

10

27

"0 0 0 0 0 0"

2

0

"InChI=1S/C17H19NO6S3/c1-4-21-16(25)27-17(2,3)15(20)23-8-7-22-14(19)12-13(24-10-18-12)11-6-5-9-26-11/h5-6,9-10H,4,7-8H2,1-3H3"

"InChIKey=CUQJCVAKHICFBK-UHFFFAOYSA-N"

"638F22078A9D29E0"

0

null

0

""

"0 0 0 0 0 0"

2.243

null

483

"ester_thione 100 ester 70 unfavorable_heavy_atom_count 13.3333 thio_ester_thione_acyclic 100 vinyl_ether_thioate_isoamide 100 thiocarbonyl_diester 100"

"5509ECED3D7118B0"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH3:19][CH2:20][O:21][C:22](=[S:23])[S:24][C:25]([CH3:26])([CH3:27])[C:28](=[O:29])[O:30][CH2:31][CH2:32]O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:32][CH2:31][O:30][C:28]([C:25]([S:24][C:22]([O:21][CH2:20][CH3:19])=[S:23])([CH3:26])[CH3:27])=[O:29]"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C17H19NO6S3/c1-4-21-16(25)27-17(2,3)15(20)23-8-7-22-14(19)12-13(24-10-18-12)11-6-5-9-26-11/h5-6,9-10H,4,7-8H2,1-3H3<>C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)!C9H16O4S2/c1-4-12-8(14)15-9(2,3)7(11)13-6-5-10/h10H,4-6H2,1-3H3/d-"

"Long-RInChIKey=SA-BUHFF-CUQJCVAKHICFBK-UHFFFAOYSA-N--HGWVMBOMOHQWDO-UHFFFAOYSA-N-OUVBHFVZXYGZAK-UHFFFAOYSA-N"

"Short-RInChIKey=SA-BUHFF-CUQJCVAKHI-AJSWNDMYZX-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=UVFNGBJPTSDREUDVE-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"37585453A11D9E91"

"CCOC(=S)SC(C)(C)C(=O)OCCO"

ENAMINE2019Q4

"EN300-6492170"

"InChI=1S/C9H16O4S2/c1-4-12-8(14)15-9(2,3)7(11)13-6-5-10/h10H,4-6H2,1-3H3"

"InChIKey=OUVBHFVZXYGZAK-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-6492170"

304

plus

22,914

"62574CF46E39407D_6928F8ACA0884EAB_6031_UN"

"62574CF46E39407D"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CCN(CC3)C4=CC=C(C=C4)C(F)(F)F"

"C21H19F3N2O3S"

436.4479

6

0

9

83.81

0.3333

578.3341

0.5377

0.3333

2 0

9

30

"0 0 0 0 0 0"

4

3

1

"InChI=1S/C21H19F3N2O3S/c22-21(23,24)15-3-5-16(6-4-15)26-9-7-14(8-10-26)12-28-20(27)18-19(29-13-25-18)17-2-1-11-30-17/h1-6,11,13-14H,7-10,12H2"

"InChIKey=SRZXAZZPMFZGQK-UHFFFAOYSA-N"

"62574CF46E39407D"

0

null

0

""

"0 0 0 0 0 0"

4.774

null

143

"plus 50 aniline_no_h_newd 25 ester 35 unfavorable_heavy_atom_count 33.3333"

"5B0CC288F9F59CA3"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH2:20]([CH:21]3[CH2:22][CH2:23][N:24]([CH2:25][CH2:26]3)[C:27]4=[CH:28][CH:29]=[C:30]([CH:31]=[CH:32]4)[C:33]([F:34])([F:35])[F:36])O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:20][CH:21]3[CH2:22][CH2:23][N:24]([CH2:25][CH2:26]3)[C:27]4=[CH:28][CH:29]=[C:30]([CH:31]=[CH:32]4)[C:33]([F:34])([F:35])[F:36]"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C13H16F3NO/c14-13(15,16)11-1-3-12(4-2-11)17-7-5-10(9-18)6-8-17/h1-4,10,18H,5-9H2!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C21H19F3N2O3S/c22-21(23,24)15-3-5-16(6-4-15)26-9-7-14(8-10-26)12-28-20(27)18-19(29-13-25-18)17-2-1-11-30-17/h1-6,11,13-14H,7-10,12H2/d+"

"Long-RInChIKey=SA-FUHFF-QUGCRHCFCXZCRY-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--SRZXAZZPMFZGQK-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-IEZHMANOTH-SRZXAZZPMF-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=ULFNACXIAOKJLRYIR-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"B3EA1E868A170FA2"

"OCC1CCN(CC1)C2=CC=C(C=C2)C(F)(F)F"

ENAMINE2019Q4

"EN300-6504625"

"InChI=1S/C13H16F3NO/c14-13(15,16)11-1-3-12(4-2-11)17-7-5-10(9-18)6-8-17/h1-4,10,18H,5-9H2"

"InChIKey=QUGCRHCFCXZCRY-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-6504625"

304

plus

22,917

"2D5A162B068742F3_CAAB894BE96E0A3E_6031_UN"

"2D5A162B068742F3"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4=NC=C(C3=C(OC)C=CC=C3)O4"

"C19H14N2O5S"

382.39

7

0

8

115.83

0.1053

510.4917

0.5032

0.25

2 0

8

27

"0 0 0 0 0 0"

4

0

"InChI=1S/C19H14N2O5S/c1-23-13-6-3-2-5-12(13)14-9-20-16(26-14)10-24-19(22)17-18(25-11-21-17)15-7-4-8-27-15/h2-9,11H,10H2,1H3"

"InChIKey=ITFMNHLVUULGGB-UHFFFAOYSA-N"

"2D5A162B068742F3"

0

null

0

""

"0 0 0 0 0 0"

2.508

null

98

"plus 50 ester 35 unfavorable_heavy_atom_count 13.3333"

"203F4A3BC8C11FB1"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH3:19][O:20][C:21]3=[C:22]([CH:23]=[CH:24][CH:25]=[CH:26]3)[C:27]4=[CH:28][N:29]=[C:30]([CH2:31]O)[O:33]4>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:31][C:30]4=[N:29][CH:28]=[C:27]([C:22]3=[C:21]([O:20][CH3:19])[CH:26]=[CH:25][CH:24]=[CH:23]3)[O:33]4"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C11H11NO3/c1-14-9-5-3-2-4-8(9)10-6-12-11(7-13)15-10/h2-6,13H,7H2,1H3!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C19H14N2O5S/c1-23-13-6-3-2-5-12(13)14-9-20-16(26-14)10-24-19(22)17-18(25-11-21-17)15-7-4-8-27-15/h2-9,11H,10H2,1H3/d+"

"Long-RInChIKey=SA-FUHFF-BARAPEJTMZWJOG-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--ITFMNHLVUULGGB-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-IKNAERLIUS-ITFMNHLVUU-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=UOTBNLIWXJATRLGKL-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"10696F61C3F14B37"

"COC1=C(C=CC=C1)C2=CN=C(CO)O2"

ENAMINE2019Q4

"EN300-6745395"

"InChI=1S/C11H11NO3/c1-14-9-5-3-2-4-8(9)10-6-12-11(7-13)15-10/h2-6,13H,7H2,1H3"

"InChIKey=BARAPEJTMZWJOG-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-6745395"

304

plus

22,932

"9E3B8AC029DAC12E_4AE90D1CF1E7E1E8_6031_UN"

"9E3B8AC029DAC12E"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4CN(C3=CC=CC(=C3)C)C(O4)=O"

"C19H16N2O5S"

384.4058

6

0

7

110.11

0.2105

562.2181

0.619

0.3333

1 0

7

27

"1 0 1 0 0 0"

4

3

1

"InChI=1S/C19H16N2O5S/c1-12-4-2-5-13(8-12)21-9-14(26-19(21)23)10-24-18(22)16-17(25-11-20-16)15-6-3-7-27-15/h2-8,11,14H,9-10H2,1H3"

"InChIKey=XZQZHFINXYWFHO-UHFFFAOYSA-N"

"9E3B8AC029DAC12E"

0

null

0

""

"0 0 0 0 0 0"

2.733

null

48

"ester 35 unfavorable_heavy_atom_count 13.3333"

"ED3C313944A4C76A"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH3:19][C:20]3=[CH:21][C:22](=[CH:23][CH:24]=[CH:25]3)[N:26]4[CH2:27][CH:28]([CH2:29]O)[O:31][C:32]4=[O:33]>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:29][CH:28]4[CH2:27][N:26]([C:22]3=[CH:23][CH:24]=[CH:25][C:20](=[CH:21]3)[CH3:19])[C:32]([O:31]4)=[O:33]"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C11H13NO3/c1-8-3-2-4-9(5-8)12-6-10(7-13)15-11(12)14/h2-5,10,13H,6-7H2,1H3!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C19H16N2O5S/c1-12-4-2-5-13(8-12)21-9-14(26-19(21)23)10-24-18(22)16-17(25-11-20-16)15-6-3-7-27-15/h2-8,11,14H,9-10H2,1H3/d+"

"Long-RInChIKey=SA-FUHFF-MXUNKHLAEDCYJL-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--XZQZHFINXYWFHO-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-IASCESGTMV-XZQZHFINXY-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=JXLVEMGGQNQMIBAHA-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"902BEB36DB78A0E1"

"CC1=CC(=CC=C1)N2CC(CO)OC2=O"

ENAMINE2019Q4

"EN300-6745454"

"InChI=1S/C11H13NO3/c1-8-3-2-4-9(5-8)12-6-10(7-13)15-11(12)14/h2-5,10,13H,6-7H2,1H3"

"InChIKey=MXUNKHLAEDCYJL-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-6745454"

304

plus

22,938

"447E9FB9BA9243CD_5F83268CA2DBAF70_6031_UN"

"447E9FB9BA9243CD"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC(=C(C=C3)F)C4=C(C(=CC=C4)F)F"

"C21H12F3NO3S"

415.3859

6

0

8

80.57

0.0476

571.2894

0.4575

0.5

1 0

8

29

"0 0 0 0 0 0"

4

0

"InChI=1S/C21H12F3NO3S/c22-15-7-6-12(9-14(15)13-3-1-4-16(23)18(13)24)10-27-21(26)19-20(28-11-25-19)17-5-2-8-29-17/h1-9,11H,10H2"

"InChIKey=MBKDOPBXGPSKSX-UHFFFAOYSA-N"

"447E9FB9BA9243CD"

1

null

0

""

"0 0 0 0 0 0"

5.223

null

62

"ester 35 unfavorable_heavy_atom_count 26.6667"

"AEFC33FFAFFE51D5"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH2:20]([C:21]3=[CH:22][C:23](=[C:24]([CH:25]=[CH:26]3)[F:27])[C:28]4=[C:29]([C:30](=[CH:31][CH:32]=[CH:33]4)[F:34])[F:35])O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:20][C:21]3=[CH:22][C:23](=[C:24]([CH:25]=[CH:26]3)[F:27])[C:28]4=[C:29]([C:30](=[CH:31][CH:32]=[CH:33]4)[F:34])[F:35]"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C13H9F3O/c14-11-5-4-8(7-17)6-10(11)9-2-1-3-12(15)13(9)16/h1-6,17H,7H2!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C21H12F3NO3S/c22-15-7-6-12(9-14(15)13-3-1-4-16(23)18(13)24)10-27-21(26)19-20(28-11-25-19)17-5-2-8-29-17/h1-9,11H,10H2/d+"

"Long-RInChIKey=SA-FUHFF-JFASRIQQHVDJEP-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--MBKDOPBXGPSKSX-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-XHHCKPITLH-MBKDOPBXGP-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=GQSILLCLWUEFRIHSJ-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"8541C0A68844EE79"

"OCC1=CC(=C(C=C1)F)C2=C(C(=CC=C2)F)F"

ENAMINE2019Q4

"EN300-6504334"

"InChI=1S/C13H9F3O/c14-11-5-4-8(7-17)6-10(11)9-2-1-3-12(15)13(9)16/h1-6,17H,7H2"

"InChIKey=JFASRIQQHVDJEP-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-6504334"

304

plus

22,943

"CCCC909662329D8A_E94BD50D52E2D874_6031_UN"

"CCCC909662329D8A"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4=CC3=C(C=CC(=C3)C(OC)=O)C=C4"

"C21H15NO5S"

393.4132

7

0

7

106.87

0.0952

572.9992

0.4886

0.5

1 0

7

28

"0 0 0 0 0 0"

3

4

0

"InChI=1S/C21H15NO5S/c1-25-20(23)15-7-6-14-5-4-13(9-16(14)10-15)11-26-21(24)18-19(27-12-22-18)17-3-2-8-28-17/h2-10,12H,11H2,1H3"

"InChIKey=SQPKBBYPXCXXSD-UHFFFAOYSA-N"

"CCCC909662329D8A"

0

null

0

""

"0 0 0 0 0 0"

4.002

null

90

"ester 70 unfavorable_heavy_atom_count 20"

"E1A5E8432D0FC6C0"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH3:19][O:20][C:21](=[O:22])[C:23]3=[CH:24][C:25]4=[C:26]([CH:27]=[CH:28]3)[CH:29]=[CH:30][C:31](=[CH:32]4)[CH2:33]O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:33][C:31]4=[CH:32][C:25]3=[C:26]([CH:27]=[CH:28][C:23](=[CH:24]3)[C:21]([O:20][CH3:19])=[O:22])[CH:29]=[CH:30]4"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C13H12O3/c1-16-13(15)11-5-4-10-3-2-9(8-14)6-12(10)7-11/h2-7,14H,8H2,1H3!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C21H15NO5S/c1-25-20(23)15-7-6-14-5-4-13(9-16(14)10-15)11-26-21(24)18-19(27-12-22-18)17-3-2-8-28-17/h2-10,12H,11H2,1H3/d+"

"Long-RInChIKey=SA-FUHFF-RJPDNALCGZSUGO-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--SQPKBBYPXCXXSD-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-NVGIHGXYMS-SQPKBBYPXC-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=DNAMCWJVVQADQEKOF-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"33893327787D997D"

"COC(=O)C1=CC2=C(C=C1)C=CC(=C2)CO"

ENAMINE2019Q4

"EN300-6732564"

"InChI=1S/C13H12O3/c1-16-13(15)11-5-4-10-3-2-9(8-14)6-12(10)7-11/h2-7,14H,8H2,1H3"

"InChIKey=RJPDNALCGZSUGO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-6732564"

304

plus

22,944

"E37B6971656B2B8B_AF2DCE0024F45864_6031_UN"

"E37B6971656B2B8B"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC(=CC=C3)C4=CC=C(C=C4)Cl"

"C21H14ClNO3S"

395.8595

6

0

5

80.57

0.0476

499.8184

0.4676

0.5

1 0

5

27

"0 0 0 0 0 0"

4

0

"InChI=1S/C21H14ClNO3S/c22-17-8-6-15(7-9-17)16-4-1-3-14(11-16)12-25-21(24)19-20(26-13-23-19)18-5-2-10-27-18/h1-11,13H,12H2"

"InChIKey=AQYRVEHWJXYLSI-UHFFFAOYSA-N"

"E37B6971656B2B8B"

1

null

0

""

"0 0 0 0 0 0"

5.362

null

48

"ester 35 unfavorable_heavy_atom_count 13.3333"

"D3B639C5DC441EE6"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH2:20]([C:21]3=[CH:22][C:23](=[CH:24][CH:25]=[CH:26]3)[C:27]4=[CH:28][CH:29]=[C:30]([CH:31]=[CH:32]4)[Cl:33])O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:20][C:21]3=[CH:22][C:23](=[CH:24][CH:25]=[CH:26]3)[C:27]4=[CH:28][CH:29]=[C:30]([CH:31]=[CH:32]4)[Cl:33]"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C13H11ClO/c14-13-6-4-11(5-7-13)12-3-1-2-10(8-12)9-15/h1-8,15H,9H2!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C21H14ClNO3S/c22-17-8-6-15(7-9-17)16-4-1-3-14(11-16)12-25-21(24)19-20(26-13-23-19)18-5-2-10-27-18/h1-11,13H,12H2/d+"

"Long-RInChIKey=SA-FUHFF-WBRGFIOYXJHTHH-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--AQYRVEHWJXYLSI-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-AIODYGCZSN-AQYRVEHWJX-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=OMBKLHYEDQPPRRROF-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"75EF282A0E6B196D"

"OCC1=CC(=CC=C1)C2=CC=C(C=C2)Cl"

ENAMINE2019Q4

"EN300-6245402"

"InChI=1S/C13H11ClO/c14-13-6-4-11(5-7-13)12-3-1-2-10(8-12)9-15/h1-8,15H,9H2"

"InChIKey=WBRGFIOYXJHTHH-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-6245402"

304

plus

22,947

"8414B52945073B32_8BE24EA78A011AE1_6031_UN"

"8414B52945073B32"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)C3=C(N(CCCCCC)C=CC3=O)C"

"C20H22N2O4S"

386.4648

9

0

7

100.88

0.35

619.103

0.5831

0

2 0

7

27

"0 0 0 0 0 0"

3

2

1

"InChI=1S/C20H22N2O4S/c1-3-4-5-6-10-22-11-9-15(23)18(14(22)2)26-20(24)17-19(25-13-21-17)16-8-7-12-27-16/h7-9,11-13H,3-6,10H2,1-2H3"

"InChIKey=ZJEIEOWPBLBIDO-UHFFFAOYSA-N"

"8414B52945073B32"

0

null

0

""

"0 0 0 0 0 0"

4.3

null

213

"plus 50 phenolic_ester_or_carbamate 100 unfavorable_heavy_atom_count 13.3333 C6 49.9999"

"079649EA001ED90B"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH3:19][CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][N:25]3[CH:26]=[CH:27][C:28](=[O:29])[C:30](=[C:31]3[CH3:32])O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[C:30]3=[C:31]([N:25]([CH2:24][CH2:23][CH2:22][CH2:21][CH2:20][CH3:19])[CH:26]=[CH:27][C:28]3=[O:29])[CH3:32]"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C12H19NO2/c1-3-4-5-6-8-13-9-7-11(14)12(15)10(13)2/h7,9,15H,3-6,8H2,1-2H3!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C20H22N2O4S/c1-3-4-5-6-10-22-11-9-15(23)18(14(22)2)26-20(24)17-19(25-13-21-17)16-8-7-12-27-16/h7-9,11-13H,3-6,10H2,1-2H3/d+"

"Long-RInChIKey=SA-FUHFF-UJMBXXIGVFMNDN-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--ZJEIEOWPBLBIDO-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-QGRIIFDOQZ-ZJEIEOWPBL-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=QNJDNIFYWIXQHRXRY-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"5120A88DA09E5BE8"

"CCCCCCN1C=CC(=O)C(=C1C)O"

ENAMINE2019Q4

"EN300-6740916"

"InChI=1S/C12H19NO2/c1-3-4-5-6-8-13-9-7-11(14)12(15)10(13)2/h7,9,15H,3-6,8H2,1-2H3"

"InChIKey=UJMBXXIGVFMNDN-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-6740916"

304

plus

22,950

"9B9CCA2BCD4457A0_4136EA3E3BAA013C_6031_UN"

"9B9CCA2BCD4457A0"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CC(F)(F)CN3C(=O)OCC4=CC=CC=C4"

"C21H18F2N2O5S"

448.4404

8

0

9

110.11

0.2857

649.2596

0.4996

0.3333

1 0

9

31

"1 0 1 0 0 0"

4

3

1

"InChI=1S/C21H18F2N2O5S/c22-21(23)9-15(25(12-21)20(27)29-10-14-5-2-1-3-6-14)11-28-19(26)17-18(30-13-24-17)16-7-4-8-31-16/h1-8,13,15H,9-12H2"

"InChIKey=VILYGQHFJSWQKO-UHFFFAOYSA-N"

"9B9CCA2BCD4457A0"

0

null

0

""

"0 0 0 0 0 0"

3.679

null

75

"ester 35 unfavorable_heavy_atom_count 40"

"EC1EFCD342455CF8"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH2:20]([CH:21]3[CH2:22][C:23]([F:24])([F:25])[CH2:26][N:27]3[C:28](=[O:29])[O:30][CH2:31][C:32]4=[CH:33][CH:34]=[CH:35][CH:36]=[CH:37]4)O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:20][CH:21]3[CH2:22][C:23]([F:24])([F:25])[CH2:26][N:27]3[C:28](=[O:29])[O:30][CH2:31][C:32]4=[CH:33][CH:34]=[CH:35][CH:36]=[CH:37]4"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C13H15F2NO3/c14-13(15)6-11(7-17)16(9-13)12(18)19-8-10-4-2-1-3-5-10/h1-5,11,17H,6-9H2!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C21H18F2N2O5S/c22-21(23)9-15(25(12-21)20(27)29-10-14-5-2-1-3-6-14)11-28-19(26)17-18(30-13-24-17)16-7-4-8-31-16/h1-8,13,15H,9-12H2/d+"

"Long-RInChIKey=SA-FUHFF-YQMBOEZEGTXNTQ-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--VILYGQHFJSWQKO-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-PXVLTPNCAZ-VILYGQHFJS-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=ODGSOMYHAPMGQHWZF-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"9BF40C1411354035"

"OCC1CC(F)(F)CN1C(=O)OCC2=CC=CC=C2"

ENAMINE2019Q4

"EN300-6732398"

"InChI=1S/C13H15F2NO3/c14-13(15)6-11(7-17)16(9-13)12(18)19-8-10-4-2-1-3-5-10/h1-5,11,17H,6-9H2"

"InChIKey=YQMBOEZEGTXNTQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-6732398"

304

plus

22,952

"5BB8627B9C65411F_3E78EB71C237F6EC_6031_UN"

"5BB8627B9C65411F"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(C=CC(=C3)C4=CN=CC=C4)F"

"C20H13FN2O3S"

380.3927

6

0

7

93.46

0.05

511.6185

0.5242

0.25

2 0

7

27

"0 0 0 0 0 0"

4

0

"InChI=1S/C20H13FN2O3S/c21-16-6-5-13(14-3-1-7-22-10-14)9-15(16)11-25-20(24)18-19(26-12-23-18)17-4-2-8-27-17/h1-10,12H,11H2"

"InChIKey=BDSAVFMBIQQYHZ-UHFFFAOYSA-N"

"5BB8627B9C65411F"

0

null

0

""

"0 0 0 0 0 0"

3.649

null

98

"plus 50 ester 35 unfavorable_heavy_atom_count 13.3333"

"12105F0DF5FAE9A4"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH2:20]([C:21]3=[C:22]([CH:23]=[CH:24][C:25](=[CH:26]3)[C:27]4=[CH:28][N:29]=[CH:30][CH:31]=[CH:32]4)[F:33])O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:20][C:21]3=[C:22]([CH:23]=[CH:24][C:25](=[CH:26]3)[C:27]4=[CH:28][N:29]=[CH:30][CH:31]=[CH:32]4)[F:33]"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C12H10FNO/c13-12-4-3-9(6-11(12)8-15)10-2-1-5-14-7-10/h1-7,15H,8H2!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C20H13FN2O3S/c21-16-6-5-13(14-3-1-7-22-10-14)9-15(16)11-25-20(24)18-19(26-12-23-18)17-4-2-8-27-17/h1-10,12H,11H2/d+"

"Long-RInChIKey=SA-FUHFF-XRDOTYAOHWZBES-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--BDSAVFMBIQQYHZ-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-WMEWXVVCIO-BDSAVFMBIQ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=WFPXBRYRYKNKECWYA-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"E4BA0D5BE8A8B7E5"

"OCC1=C(C=CC(=C1)C2=CN=CC=C2)F"

ENAMINE2019Q4

"EN300-6505164"

"InChI=1S/C12H10FNO/c13-12-4-3-9(6-11(12)8-15)10-2-1-5-14-7-10/h1-7,15H,8H2"

"InChIKey=XRDOTYAOHWZBES-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-6505164"

304

plus

22,969

"DBDB22A8201A8B5E_08932740F70090CF_6031_UN"

"DBDB22A8201A8B5E"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC=CC(=C3)C4=NC=C(C)C=C4"

"C21H16N2O3S"

376.429

6

0

6

93.46

0.0952

505.8184

0.5259

0.25

2 0

6

27

"0 0 0 0 0 0"

4

0

"InChI=1S/C21H16N2O3S/c1-14-7-8-17(22-11-14)16-5-2-4-15(10-16)12-25-21(24)19-20(26-13-23-19)18-6-3-9-27-18/h2-11,13H,12H2,1H3"

"InChIKey=PKHMKCKPKYPJSU-UHFFFAOYSA-N"

"DBDB22A8201A8B5E"

0

null

0

""

"0 0 0 0 0 0"

3.803

null

98

"plus 50 ester 35 unfavorable_heavy_atom_count 13.3333"

"7E4AC4216E6B0CE5"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH3:19][C:20]3=[CH:21][N:22]=[C:23]([CH:24]=[CH:25]3)[C:26]4=[CH:27][C:28](=[CH:29][CH:30]=[CH:31]4)[CH2:32]O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:32][C:28]3=[CH:29][CH:30]=[CH:31][C:26](=[CH:27]3)[C:23]4=[N:22][CH:21]=[C:20]([CH3:19])[CH:25]=[CH:24]4"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C13H13NO/c1-10-5-6-13(14-8-10)12-4-2-3-11(7-12)9-15/h2-8,15H,9H2,1H3!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C21H16N2O3S/c1-14-7-8-17(22-11-14)16-5-2-4-15(10-16)12-25-21(24)19-20(26-13-23-19)18-6-3-9-27-18/h2-11,13H,12H2,1H3/d+"

"Long-RInChIKey=SA-FUHFF-ZJBWWRCBAGZIMY-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--PKHMKCKPKYPJSU-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-GAJXNNVKRR-PKHMKCKPKY-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=FEMLHXHFJDTCQFCTL-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"D251C16ADD9FD1C6"

"CC1=CN=C(C=C1)C2=CC(=CC=C2)CO"

ENAMINE2019Q4

"EN300-6734519"

"InChI=1S/C13H13NO/c1-10-5-6-13(14-8-10)12-4-2-3-11(7-12)9-15/h2-8,15H,9H2,1H3"

"InChIKey=ZJBWWRCBAGZIMY-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-6734519"

304

plus

22,974

"0CAA5747FCFB0860_03E06909FDED6F6C_6031_UN"

"0CAA5747FCFB0860"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(COCC3=CC=CC=C3)OCC4=CC=CC=C4"

"C25H23NO5S"

449.5204

12

0

7

99.03

0.2

552.4504

0.3349

0.5

1 0

7

32

"1 0 1 0 0 0"

4

0

"InChI=1S/C25H23NO5S/c27-25(23-24(31-18-26-23)22-12-7-13-32-22)30-17-21(29-15-20-10-5-2-6-11-20)16-28-14-19-8-3-1-4-9-19/h1-13,18,21H,14-17H2"

"InChIKey=RVCZLJJTNPVLEI-UHFFFAOYSA-N"

"0CAA5747FCFB0860"

0

null

0

""

"0 0 0 0 0 0"

4.167

null

82

"ester 35 unfavorable_heavy_atom_count 46.6667"

"35698F0C0836FF59"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH2:20]([CH:21]([CH2:22][O:23][CH2:24][C:25]3=[CH:26][CH:27]=[CH:28][CH:29]=[CH:30]3)[O:31][CH2:32][C:33]4=[CH:34][CH:35]=[CH:36][CH:37]=[CH:38]4)O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:20][CH:21]([CH2:22][O:23][CH2:24][C:25]3=[CH:26][CH:27]=[CH:28][CH:29]=[CH:30]3)[O:31][CH2:32][C:33]4=[CH:34][CH:35]=[CH:36][CH:37]=[CH:38]4"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C17H20O3/c18-11-17(20-13-16-9-5-2-6-10-16)14-19-12-15-7-3-1-4-8-15/h1-10,17-18H,11-14H2!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C25H23NO5S/c27-25(23-24(31-18-26-23)22-12-7-13-32-22)30-17-21(29-15-20-10-5-2-6-11-20)16-28-14-19-8-3-1-4-9-19/h1-13,18,21H,14-17H2/d+"

"Long-RInChIKey=SA-FUHFF-FBDGHDWQYGJZQU-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--RVCZLJJTNPVLEI-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-QVOIEGFBBW-RVCZLJJTNP-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=PDQMKTVPRLLDQAYYN-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"D9228F23D7722E65"

"OCC(COCC1=CC=CC=C1)OCC2=CC=CC=C2"

ENAMINE2019Q4

"EN300-6739578"

"InChI=1S/C17H20O3/c18-11-17(20-13-16-9-5-2-6-10-16)14-19-12-15-7-3-1-4-8-15/h1-10,17-18H,11-14H2"

"InChIKey=FBDGHDWQYGJZQU-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-6739578"

304

plus

22,991

"55603CECBCE480BC_63D893DCE9145E40_6031_UN"

"55603CECBCE480BC"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(CC(F)(F)C3)C4=CC=C(C=C4)Cl"

"C19H14ClF2NO3S"

409.8343

6

0

7

80.57

0.2632

551.0729

0.5713

0.3333

1 0

7

27

"0 0 0 0 0 0"

4

3

1

"InChI=1S/C19H14ClF2NO3S/c20-13-5-3-12(4-6-13)18(8-19(21,22)9-18)10-25-17(24)15-16(26-11-23-15)14-2-1-7-27-14/h1-7,11H,8-10H2"

"InChIKey=FIJCRLZIJRVCIC-UHFFFAOYSA-N"

"55603CECBCE480BC"

0

null

0

""

"0 0 0 0 0 0"

4.615

null

48

"ester 35 unfavorable_heavy_atom_count 13.3333"

"9231D40B21BABE70"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH2:20]([C:21]3([CH2:22][C:23]([F:24])([F:25])[CH2:26]3)[C:27]4=[CH:28][CH:29]=[C:30]([CH:31]=[CH:32]4)[Cl:33])O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:20][C:21]3([CH2:22][C:23]([F:24])([F:25])[CH2:26]3)[C:27]4=[CH:28][CH:29]=[C:30]([CH:31]=[CH:32]4)[Cl:33]"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C11H11ClF2O/c12-9-3-1-8(2-4-9)10(7-15)5-11(13,14)6-10/h1-4,15H,5-7H2!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C19H14ClF2NO3S/c20-13-5-3-12(4-6-13)18(8-19(21,22)9-18)10-25-17(24)15-16(26-11-23-15)14-2-1-7-27-14/h1-7,11H,8-10H2/d+"

"Long-RInChIKey=SA-FUHFF-JTRNRSUECFCCME-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--FIJCRLZIJRVCIC-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-DKAJIHIHEG-FIJCRLZIJR-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=PWFXGUGQRUPCLSALT-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"B91A75F6C38B1F49"

"OCC1(CC(F)(F)C1)C2=CC=C(C=C2)Cl"

ENAMINE2019Q4

"EN300-6744064"

"InChI=1S/C11H11ClF2O/c12-9-3-1-8(2-4-9)10(7-15)5-11(13,14)6-10/h1-4,15H,5-7H2"

"InChIKey=JTRNRSUECFCCME-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-6744064"

304

plus

23,011

"98826354B2F94F17_5A7034C4E38CB863_6031_UN"

"98826354B2F94F17"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC=C(C=C3)OCC[N]4C=CN=C4"

"C20H17N3O4S"

395.432

9

0

7

107.62

0.15

503.8425

0.4462

0.25

2 0

7

28

"0 0 0 0 0 0"

4

0

"InChI=1S/C20H17N3O4S/c24-20(18-19(27-14-22-18)17-2-1-11-28-17)26-12-15-3-5-16(6-4-15)25-10-9-23-8-7-21-13-23/h1-8,11,13-14H,9-10,12H2"

"InChIKey=CZEBNOVHTOJXBJ-UHFFFAOYSA-N"

"98826354B2F94F17"

0

null

0

""

"0 0 0 0 0 0"

2.771

null

105

"plus 50 ester 35 unfavorable_heavy_atom_count 20"

"D6E9E4DB0CFC4C98"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH2:20]([C:21]3=[CH:22][CH:23]=[C:24]([CH:25]=[CH:26]3)[O:27][CH2:28][CH2:29][N:30]4[CH:31]=[CH:32][N:33]=[CH:34]4)O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:20][C:21]3=[CH:22][CH:23]=[C:24]([CH:25]=[CH:26]3)[O:27][CH2:28][CH2:29][N:30]4[CH:31]=[CH:32][N:33]=[CH:34]4"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C12H14N2O2/c15-9-11-1-3-12(4-2-11)16-8-7-14-6-5-13-10-14/h1-6,10,15H,7-9H2!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C20H17N3O4S/c24-20(18-19(27-14-22-18)17-2-1-11-28-17)26-12-15-3-5-16(6-4-15)25-10-9-23-8-7-21-13-23/h1-8,11,13-14H,9-10,12H2/d+"

"Long-RInChIKey=SA-FUHFF-GDNYXDJGFLTMJN-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--CZEBNOVHTOJXBJ-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-ROKVQYJCYS-CZEBNOVHTO-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=BSFZFWMGKJJLRRHBT-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"80B2D2EEC913F96A"

"OCC1=CC=C(C=C1)OCC[N]2C=CN=C2"

ENAMINE2019Q4

"EN300-6731231"

"InChI=1S/C12H14N2O2/c15-9-11-1-3-12(4-2-11)16-8-7-14-6-5-13-10-14/h1-6,10,15H,7-9H2"

"InChIKey=GDNYXDJGFLTMJN-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-6731231"

304

plus

23,013

"67B1653EA04F4E0C_5668F537AD82D118_6031_UN"

"67B1653EA04F4E0C"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC=CC(=C3)C4=CC=C(C(C)=O)S4"

"C21H15NO4S2"

409.4738

7

0

7

125.88

0.0952

574.6088

0.4806

0.25

1 0

7

28

"0 0 0 0 0 0"

4

0

"InChI=1S/C21H15NO4S2/c1-13(23)16-7-8-17(28-16)15-5-2-4-14(10-15)11-25-21(24)19-20(26-12-22-19)18-6-3-9-27-18/h2-10,12H,11H2,1H3"

"InChIKey=FGHSSAZIYZFJMY-UHFFFAOYSA-N"

"67B1653EA04F4E0C"

0

null

0

""

"0 0 0 0 0 0"

3.193

null

55

"ester 35 unfavorable_heavy_atom_count 20"

"32147E95DA389A01"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH3:19][C:20](=[O:21])[C:22]3=[CH:23][CH:24]=[C:25]([S:26]3)[C:27]4=[CH:28][C:29](=[CH:30][CH:31]=[CH:32]4)[CH2:33]O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:33][C:29]3=[CH:30][CH:31]=[CH:32][C:27](=[CH:28]3)[C:25]4=[CH:24][CH:23]=[C:22]([C:20]([CH3:19])=[O:21])[S:26]4"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C13H12O2S/c1-9(15)12-5-6-13(16-12)11-4-2-3-10(7-11)8-14/h2-7,14H,8H2,1H3!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C21H15NO4S2/c1-13(23)16-7-8-17(28-16)15-5-2-4-14(10-15)11-25-21(24)19-20(26-12-22-19)18-6-3-9-27-18/h2-10,12H,11H2,1H3/d+"

"Long-RInChIKey=SA-FUHFF-GGBHMVVIFXYYAY-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--FGHSSAZIYZFJMY-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-CFOHRBLYXK-FGHSSAZIYZ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=JKROPNLQVLLMTOCPV-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"8CAA131D871D9011"

"CC(=O)C1=CC=C(S1)C2=CC(=CC=C2)CO"

ENAMINE2019Q4

"EN300-6731282"

"InChI=1S/C13H12O2S/c1-9(15)12-5-6-13(16-12)11-4-2-3-10(7-11)8-14/h2-7,14H,8H2,1H3"

"InChIKey=GGBHMVVIFXYYAY-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-6731282"

304

plus

23,014

"E7FCDD804C7578CA_13B2A2AD61431E65_6031_UN"

"E7FCDD804C7578CA"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCOCN4C=C(CC3=CC=CC=C3)C(=O)NC4=O"

"C22H19N3O6S"

453.4686

10

1

8

139.21

0.1818

726.4547

0.4841

0.3333

1 0

9

32

"0 0 0 0 0 0"

4

3

1

"InChI=1S/C22H19N3O6S/c26-20-16(11-15-5-2-1-3-6-15)12-25(22(28)24-20)14-29-8-9-30-21(27)18-19(31-13-23-18)17-7-4-10-32-17/h1-7,10,12-13H,8-9,11,14H2,(H,24,26,28)"

"InChIKey=ZWQDCKDRAHIPOR-UHFFFAOYSA-N"

"E7FCDD804C7578CA"

0

null

0

""

"0 0 0 0 0 0"

1.767

null

182

"ester 35 aminal_acyclic 100 unfavorable_heavy_atom_count 46.6667"

"B896335BF353DFE3"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH2:20]([CH2:21][O:22][CH2:23][N:24]4[CH:25]=[C:26]([CH2:27][C:28]3=[CH:29][CH:30]=[CH:31][CH:32]=[CH:33]3)[C:34](=[O:35])[NH:36][C:37]4=[O:38])O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:20][CH2:21][O:22][CH2:23][N:24]4[CH:25]=[C:26]([CH2:27][C:28]3=[CH:29][CH:30]=[CH:31][CH:32]=[CH:33]3)[C:34](=[O:35])[NH:36][C:37]4=[O:38]"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C14H16N2O4/c17-6-7-20-10-16-9-12(13(18)15-14(16)19)8-11-4-2-1-3-5-11/h1-5,9,17H,6-8,10H2,(H,15,18,19)!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C22H19N3O6S/c26-20-16(11-15-5-2-1-3-6-15)12-25(22(28)24-20)14-29-8-9-30-21(27)18-19(31-13-23-18)17-7-4-10-32-17/h1-7,10,12-13H,8-9,11,14H2,(H,24,26,28)/d+"

"Long-RInChIKey=SA-FUHFF-SPJAGILXQBHHSZ-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--ZWQDCKDRAHIPOR-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-KUPNUYXMTP-ZWQDCKDRAH-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=FPISPBFVXVPLDTPRE-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"C97044874BDC5F6C"

"OCCOCN2C=C(CC1=CC=CC=C1)C(=O)NC2=O"

ENAMINE2019Q4

"EN300-6739960"

"InChI=1S/C14H16N2O4/c17-6-7-20-10-16-9-12(13(18)15-14(16)19)8-11-4-2-1-3-5-11/h1-5,9,17H,6-8,10H2,(H,15,18,19)"

"InChIKey=SPJAGILXQBHHSZ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-6739960"

304

plus

23,022

"ED81A46D6CB7C013_E8A68FCE2683AC1B_6031_UN"

"ED81A46D6CB7C013"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCC(CN)C3=CC=C(C=C3)C(F)(F)F"

"C19H17F3N2O3S"

410.4101

8

1

9

106.59

0.2632

515.1425

0.5879

0.3333

2 0

9

28

"1 0 1 0 0 0"

3

0

"InChI=1S/C19H17F3N2O3S/c20-19(21,22)14-5-3-12(4-6-14)13(10-23)7-8-26-18(25)16-17(27-11-24-16)15-2-1-9-28-15/h1-6,9,11,13H,7-8,10,23H2"

"InChIKey=SPLZLYAYQXKZPW-UHFFFAOYSA-N"

"ED81A46D6CB7C013"

0

null

0

""

"0 0 0 0 0 0"

3.335

null

105

"plus 50 ester 35 unfavorable_heavy_atom_count 20"

"674B8E29FFD85878"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[NH2:19][CH2:20][CH:21]([CH2:22][CH2:23]O)[C:25]3=[CH:26][CH:27]=[C:28]([CH:29]=[CH:30]3)[C:31]([F:32])([F:33])[F:34]>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:23][CH2:22][CH:21]([CH2:20][NH2:19])[C:25]3=[CH:26][CH:27]=[C:28]([CH:29]=[CH:30]3)[C:31]([F:32])([F:33])[F:34]"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C11H14F3NO/c12-11(13,14)10-3-1-8(2-4-10)9(7-15)5-6-16/h1-4,9,16H,5-7,15H2!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C19H17F3N2O3S/c20-19(21,22)14-5-3-12(4-6-14)13(10-23)7-8-26-18(25)16-17(27-11-24-16)15-2-1-9-28-15/h1-6,9,11,13H,7-8,10,23H2/d+"

"Long-RInChIKey=SA-FUHFF-PETOTKQNMZNSBN-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--SPLZLYAYQXKZPW-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-LDCVDZGYDC-SPLZLYAYQX-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=UZSHVBQKKPSQDYVIM-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"326469E40C1CED12"

"NCC(CCO)C1=CC=C(C=C1)C(F)(F)F"

ENAMINE2019Q4

"EN300-6740024"

"InChI=1S/C11H14F3NO/c12-11(13,14)10-3-1-8(2-4-10)9(7-15)5-6-16/h1-4,9,16H,5-7,15H2"

"InChIKey=PETOTKQNMZNSBN-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-6740024"

304

plus

23,023

"070DC29C07B13B2E_0FCC5E23E767AD36_6031_UN"

"070DC29C07B13B2E"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC(=C(C(=C3)F)F)OCC(C)C"

"C19H17F2NO4S"

393.4044

8

0

8

89.8

0.2632

498.3301

0.5487

0.3333

1 0

8

27

"0 0 0 0 0 0"

3

0

"InChI=1S/C19H17F2NO4S/c1-11(2)8-24-14-7-12(6-13(20)16(14)21)9-25-19(23)17-18(26-10-22-17)15-4-3-5-27-15/h3-7,10-11H,8-9H2,1-2H3"

"InChIKey=KRCQBCABNKQLIA-UHFFFAOYSA-N"

"070DC29C07B13B2E"

0

null

0

""

"0 0 0 0 0 0"

4.115

null

48

"ester 35 unfavorable_heavy_atom_count 13.3333"

"03AFB637D00BB6D7"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH3:19][CH:20]([CH3:21])[CH2:22][O:23][C:24]3=[C:25]([C:26](=[CH:27][C:28](=[CH:29]3)[CH2:30]O)[F:32])[F:33]>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:30][C:28]3=[CH:29][C:24](=[C:25]([C:26](=[CH:27]3)[F:32])[F:33])[O:23][CH2:22][CH:20]([CH3:19])[CH3:21]"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C11H14F2O2/c1-7(2)6-15-10-4-8(5-14)3-9(12)11(10)13/h3-4,7,14H,5-6H2,1-2H3!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C19H17F2NO4S/c1-11(2)8-24-14-7-12(6-13(20)16(14)21)9-25-19(23)17-18(26-10-22-17)15-4-3-5-27-15/h3-7,10-11H,8-9H2,1-2H3/d+"

"Long-RInChIKey=SA-FUHFF-SMBVQAKGNBFKPW-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--KRCQBCABNKQLIA-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-PDWBGHSVOC-KRCQBCABNK-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=GMEZDOGPRXXOMSTUR-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"D50EB809CDF8EC3F"

"CC(C)COC1=C(C(=CC(=C1)CO)F)F"

ENAMINE2019Q4

"EN300-4369359"

"InChI=1S/C11H14F2O2/c1-7(2)6-15-10-4-8(5-14)3-9(12)11(10)13/h3-4,7,14H,5-6H2,1-2H3"

"InChIKey=SMBVQAKGNBFKPW-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-4369359"

304

plus

23,036

"D9A39E8FE5EF68E1_D99EF167FD3518B1_6031_UN"

"D9A39E8FE5EF68E1"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC=C(C(OCC)OCC)C=C3"

"C20H21NO5S"

387.4496

10

0

7

99.03

0.3

451.653

0.3648

0.3333

1 0

7

27

"0 0 0 0 0 0"

3

0

"InChI=1S/C20H21NO5S/c1-3-23-20(24-4-2)15-9-7-14(8-10-15)12-25-19(22)17-18(26-13-21-17)16-6-5-11-27-16/h5-11,13,20H,3-4,12H2,1-2H3"

"InChIKey=KMQYLBZADDTCMR-UHFFFAOYSA-N"

"D9A39E8FE5EF68E1"

0

null

0

""

"0 0 0 0 0 0"

3.404

null

148

"ester 35 acetal_acyclic 100 unfavorable_heavy_atom_count 13.3333"

"D5B398F06DD792E4"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH3:19][CH2:20][O:21][CH:22]([O:23][CH2:24][CH3:25])[C:26]3=[CH:27][CH:28]=[C:29]([CH:30]=[CH:31]3)[CH2:32]O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:32][C:29]3=[CH:28][CH:27]=[C:26]([CH:22]([O:21][CH2:20][CH3:19])[O:23][CH2:24][CH3:25])[CH:31]=[CH:30]3"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C12H18O3/c1-3-14-12(15-4-2)11-7-5-10(9-13)6-8-11/h5-8,12-13H,3-4,9H2,1-2H3!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C20H21NO5S/c1-3-23-20(24-4-2)15-9-7-14(8-10-15)12-25-19(22)17-18(26-13-21-17)16-6-5-11-27-16/h5-11,13,20H,3-4,12H2,1-2H3/d+"

"Long-RInChIKey=SA-FUHFF-NJIFFRZXYZKPFQ-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--KMQYLBZADDTCMR-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-DPWYSUHOYC-KMQYLBZADD-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=SSZCIRBVAGGVHVMRG-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"035C174DD7AA59B8"

"CCOC(OCC)C1=CC=C(C=C1)CO"

ENAMINE2019Q4

"EN300-6732466"

"InChI=1S/C12H18O3/c1-3-14-12(15-4-2)11-7-5-10(9-13)6-8-11/h5-8,12-13H,3-4,9H2,1-2H3"

"InChIKey=NJIFFRZXYZKPFQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-6732466"

304

plus

23,039

"AB729B6C78A935DA_B4D66EF1FB5DF94D_6031_UN"

"AB729B6C78A935DA"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC(=CC=C3)C4=CC=C(C#N)S4"

"C20H12N2O3S2"

392.4464

6

0

7

132.6

0.05

580.8192

0.5168

0.25

1 0

7

27

"0 0 0 0 0 0"

4

0

"InChI=1S/C20H12N2O3S2/c21-10-15-6-7-16(27-15)14-4-1-3-13(9-14)11-24-20(23)18-19(25-12-22-18)17-5-2-8-26-17/h1-9,12H,11H2"

"InChIKey=NBXVRTAQYJEYPA-UHFFFAOYSA-N"

"AB729B6C78A935DA"

0

null

0

""

"0 0 0 0 0 0"

3.076

null

48

"ester 35 unfavorable_heavy_atom_count 13.3333"

"C466B052141F25F2"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH2:20]([C:21]3=[CH:22][C:23](=[CH:24][CH:25]=[CH:26]3)[C:27]4=[CH:28][CH:29]=[C:30]([C:31]#[N:32])[S:33]4)O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:20][C:21]3=[CH:22][C:23](=[CH:24][CH:25]=[CH:26]3)[C:27]4=[CH:28][CH:29]=[C:30]([C:31]#[N:32])[S:33]4"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C12H9NOS/c13-7-11-4-5-12(15-11)10-3-1-2-9(6-10)8-14/h1-6,14H,8H2!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C20H12N2O3S2/c21-10-15-6-7-16(27-15)14-4-1-3-13(9-14)11-24-20(23)18-19(25-12-22-18)17-5-2-8-26-17/h1-9,12H,11H2/d+"

"Long-RInChIKey=SA-FUHFF-DKABHGUKEGNMPP-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--NBXVRTAQYJEYPA-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-IYMXCZTZVF-NBXVRTAQYJ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=VXEZCJYKEXIIIFGYG-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"6E1488DBD1C2B844"

"OCC1=CC(=CC=C1)C2=CC=C(C#N)S2"

ENAMINE2019Q4

"EN300-6201770"

"InChI=1S/C12H9NOS/c13-7-11-4-5-12(15-11)10-3-1-2-9(6-10)8-14/h1-6,14H,8H2"

"InChIKey=DKABHGUKEGNMPP-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-6201770"

304

plus

23,042

"64EF0C64A504AADB_F6DDF38287A17565_6031_UN"

"64EF0C64A504AADB"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC(=CC=C3)C5=NC4=C(C=CC=C4)O5"

"C22H14N2O4S"

402.4236

6

0

7

106.6

0.0455

579.0155

0.4611

0.4

2 0

7

29

"0 0 0 0 0 0"

4

5

0

"InChI=1S/C22H14N2O4S/c25-22(19-20(27-13-23-19)18-9-4-10-29-18)26-12-14-5-3-6-15(11-14)21-24-16-7-1-2-8-17(16)28-21/h1-11,13H,12H2"

"InChIKey=MLZYWHRDOWPIJU-UHFFFAOYSA-N"

"64EF0C64A504AADB"

0

null

0

""

"0 0 0 0 0 0"

3.938

null

112

"plus 50 ester 35 unfavorable_heavy_atom_count 26.6667"

"7E07D6979B5041A6"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH2:20]([C:21]3=[CH:22][C:23](=[CH:24][CH:25]=[CH:26]3)[C:27]5=[N:28][C:29]4=[C:30]([CH:31]=[CH:32][CH:33]=[CH:34]4)[O:35]5)O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:20][C:21]3=[CH:22][C:23](=[CH:24][CH:25]=[CH:26]3)[C:27]5=[N:28][C:29]4=[C:30]([CH:31]=[CH:32][CH:33]=[CH:34]4)[O:35]5"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C14H11NO2/c16-9-10-4-3-5-11(8-10)14-15-12-6-1-2-7-13(12)17-14/h1-8,16H,9H2!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C22H14N2O4S/c25-22(19-20(27-13-23-19)18-9-4-10-29-18)26-12-14-5-3-6-15(11-14)21-24-16-7-1-2-8-17(16)28-21/h1-11,13H,12H2/d+"

"Long-RInChIKey=SA-FUHFF-ISXYEFBBGCZMAE-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--MLZYWHRDOWPIJU-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-COGHUCSQFJ-MLZYWHRDOW-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=JHJUKXPDSDFMDWFUE-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"2C1F15A8AD3E346C"

"OCC1=CC(=CC=C1)C3=NC2=C(C=CC=C2)O3"

ENAMINE2019Q4

"EN300-6729381"

"InChI=1S/C14H11NO2/c16-9-10-4-3-5-11(8-10)14-15-12-6-1-2-7-13(12)17-14/h1-8,16H,9H2"

"InChIKey=ISXYEFBBGCZMAE-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-6729381"

304

plus

23,046

"13ACF778746083F4_5B09F3FF051F0E1E_6031_UN"

"13ACF778746083F4"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCN4C(=O)CC3=C(C=CC=C3)C4=O"

"C19H14N2O5S"

382.39

6

0

7

117.95

0.1579

600.6491

0.4461

0.3333

1 0

7

27

"0 0 0 0 0 0"

3

4

3

1

"InChI=1S/C19H14N2O5S/c22-15-10-12-4-1-2-5-13(12)18(23)21(15)7-8-25-19(24)16-17(26-11-20-16)14-6-3-9-27-14/h1-6,9,11H,7-8,10H2"

"InChIKey=WQUYDCIQSAOKJT-UHFFFAOYSA-N"

"13ACF778746083F4"

0

null

0

""

"0 0 0 0 0 0"

1.826

null

48

"ester 35 unfavorable_heavy_atom_count 13.3333"

"F8A03A1FDBBC13EC"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH2:20]([CH2:21][N:22]4[C:23](=[O:24])[CH2:25][C:26]3=[C:27]([CH:28]=[CH:29][CH:30]=[CH:31]3)[C:32]4=[O:33])O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:20][CH2:21][N:22]4[C:23](=[O:24])[CH2:25][C:26]3=[C:27]([CH:28]=[CH:29][CH:30]=[CH:31]3)[C:32]4=[O:33]"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C11H11NO3/c13-6-5-12-10(14)7-8-3-1-2-4-9(8)11(12)15/h1-4,13H,5-7H2!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C19H14N2O5S/c22-15-10-12-4-1-2-5-13(12)18(23)21(15)7-8-25-19(24)16-17(26-11-20-16)14-6-3-9-27-14/h1-6,9,11H,7-8,10H2/d+"

"Long-RInChIKey=SA-FUHFF-ZCGSPLOVAPHOOQ-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--WQUYDCIQSAOKJT-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-YSGITHROCR-WQUYDCIQSA-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=HHXRGNPCBVDNHIHQG-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"81CB15D52F804F17"

"OCCN2C(=O)CC1=C(C=CC=C1)C2=O"

ENAMINE2019Q4

"EN300-6766479"

"InChI=1S/C11H11NO3/c13-6-5-12-10(14)7-8-3-1-2-4-9(8)11(12)15/h1-4,13H,5-7H2"

"InChIKey=ZCGSPLOVAPHOOQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-6766479"

304

plus

23,065

"64F52A0033F1FFAA_5D4305CF69536517_6031_UN"

"64F52A0033F1FFAA"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCNC3CCCC4=C3[NH]C5=C4C=C(C=C5)C6=CC=CC=C6"

"C28H25N3O3S"

483.5838

8

2

6

108.39

0.2143

719.5611

0.3546

0.4

2 0

7

35

"1 0 1 0 0 0"

4

6

5

1

"InChI=1S/C28H25N3O3S/c32-28(26-27(34-17-30-26)24-10-5-15-35-24)33-14-13-29-23-9-4-8-20-21-16-19(18-6-2-1-3-7-18)11-12-22(21)31-25(20)23/h1-3,5-7,10-12,15-17,23,29,31H,4,8-9,13-14H2"

"InChIKey=KJPKDLONLVPHNM-UHFFFAOYSA-N"

"64F52A0033F1FFAA"

1

null

1

"indol_3yl_alk(461)"

"0 0 0 0 0 0"

5.1

null

152

"plus 50 ester 35 unfavorable_heavy_atom_count 66.6667"

"2952A39E1D613484"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH2:20]([CH2:21][NH:22][CH:23]3[CH2:24][CH2:25][CH2:26][C:27]4=[C:28]3[NH:29][C:31]5=[C:32]4[CH:33]=[C:34]([CH:35]=[CH:36]5)[C:37]6=[CH:38][CH:39]=[CH:40][CH:41]=[CH:42]6)O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:20][CH2:21][NH:22][CH:23]3[CH2:24][CH2:25][CH2:26][C:27]4=[C:28]3[NH:29][C:31]5=[C:32]4[CH:33]=[C:34]([CH:35]=[CH:36]5)[C:37]6=[CH:38][CH:39]=[CH:40][CH:41]=[CH:42]6"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C20H22N2O/c23-12-11-21-19-8-4-7-16-17-13-15(14-5-2-1-3-6-14)9-10-18(17)22-20(16)19/h1-3,5-6,9-10,13,19,21-23H,4,7-8,11-12H2!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C28H25N3O3S/c32-28(26-27(34-17-30-26)24-10-5-15-35-24)33-14-13-29-23-9-4-8-20-21-16-19(18-6-2-1-3-7-18)11-12-22(21)31-25(20)23/h1-3,5-7,10-12,15-17,23,29,31H,4,8-9,13-14H2/d+"

"Long-RInChIKey=SA-FUHFF-RXIUMAOXORBRCY-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--KJPKDLONLVPHNM-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-PCEMHYHDZZ-KJPKDLONLV-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=DABABDSXSWCRGCCBE-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"8781E3E543CC241E"

"OCCNC1CCCC2=C1[NH]C3=C2C=C(C=C3)C4=CC=CC=C4"

ENAMINE2019Q4

"EN300-7395011"

"InChI=1S/C20H22N2O/c23-12-11-21-19-8-4-7-16-17-13-15(14-5-2-1-3-6-14)9-10-18(17)22-20(16)19/h1-3,5-6,9-10,13,19,21-23H,4,7-8,11-12H2"

"InChIKey=RXIUMAOXORBRCY-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-7395011"

304

plus

23,076

"065DFADBD06E6727_D4C14421A1D84CE0_6031_UN"

"065DFADBD06E6727"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCN3C(=O)NC(=O)C4=C3NC(NC4=O)=O"

"C16H11N5O7S"

417.3522

6

3

9

188.18

0.125

815.4803

0.3845

0

1 0

12

29

"0 0 0 0 0 0"

3

4

2

"InChI=1S/C16H11N5O7S/c22-12-8-11(18-15(25)19-12)21(16(26)20-13(8)23)3-4-27-14(24)9-10(28-6-17-9)7-2-1-5-29-7/h1-2,5-6H,3-4H2,(H,20,23,26)(H2,18,19,22,25)"

"InChIKey=OJWJYDRQZPJKBN-UHFFFAOYSA-N"

"6E688265F7286006"

0

null

0

""

"0 0 0 0 1 0"

-0.984

null

62

"ester 35 unfavorable_heavy_atom_count 26.6667"

"B0F5632C0209055D"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH2:20]([CH2:21][N:22]3[C:23](=[O:24])[NH:25][C:26](=[O:27])[C:28]4=[C:29]3[NH:30][C:31]([NH:32][C:33]4=[O:34])=[O:35])O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:20][CH2:21][N:22]3[C:23](=[O:24])[NH:25][C:26](=[O:27])[C:28]4=[C:29]3[NH:30][C:31]([NH:32][C:33]4=[O:34])=[O:35]"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C16H11N5O7S/c22-12-8-11(18-15(25)19-12)21(16(26)20-13(8)23)3-4-27-14(24)9-10(28-6-17-9)7-2-1-5-29-7/h1-2,5-6H,3-4H2,(H,20,23,26)(H2,18,19,22,25)<>C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)!C8H8N4O5/c13-2-1-12-4-3(6(15)11-8(12)17)5(14)10-7(16)9-4/h13H,1-2H2,(H,11,15,17)(H2,9,10,14,16)/d-"

"Long-RInChIKey=SA-BUHFF-OJWJYDRQZPJKBN-UHFFFAOYSA-N--HGWVMBOMOHQWDO-UHFFFAOYSA-N-KDTUXPJCBIINJP-UHFFFAOYSA-N"

"Short-RInChIKey=SA-BUHFF-OJWJYDRQZP-SCPOGSZOYP-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=NAFKENVJDNDDKEYSV-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"0E03A20B8B470DE9"

"OCCN1C(=O)NC(=O)C2=C1NC(NC2=O)=O"

ENAMINE2019Q4

"EN300-7425707"

"InChI=1S/C8H8N4O5/c13-2-1-12-4-3(6(15)11-8(12)17)5(14)10-7(16)9-4/h13H,1-2H2,(H,11,15,17)(H2,9,10,14,16)"

"InChIKey=KDTUXPJCBIINJP-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-7425707"

304

plus

23,088

"3B635B67EA29AC82_F76668E443E82E2B_6031_UN"

"3B635B67EA29AC82"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCN5CC3=C(C=CC=C3)C4(CC4)C5"

"C21H20N2O3S"

380.4606

6

0

6

83.81

0.3333

555.5448

0.6226

0.3333

2 0

6

27

"0 0 0 0 0 0"

3

5

3

2

"InChI=1S/C21H20N2O3S/c24-20(18-19(26-14-22-18)17-6-3-11-27-17)25-10-9-23-12-15-4-1-2-5-16(15)21(13-23)7-8-21/h1-6,11,14H,7-10,12-13H2"

"InChIKey=LIYSANDCVIGJES-UHFFFAOYSA-N"

"3B635B67EA29AC82"

0

null

0

""

"0 0 0 0 0 0"

2.653

null

98

"plus 50 ester 35 unfavorable_heavy_atom_count 13.3333"

"0341BC572F76EE5E"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH2:20]([CH2:21][N:22]5[CH2:23][C:24]3=[C:25]([CH:26]=[CH:27][CH:28]=[CH:29]3)[C:30]4([CH2:31][CH2:32]4)[CH2:33]5)O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:20][CH2:21][N:22]5[CH2:23][C:24]3=[C:25]([CH:26]=[CH:27][CH:28]=[CH:29]3)[C:30]4([CH2:31][CH2:32]4)[CH2:33]5"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C13H17NO/c15-8-7-14-9-11-3-1-2-4-12(11)13(10-14)5-6-13/h1-4,15H,5-10H2!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C21H20N2O3S/c24-20(18-19(26-14-22-18)17-6-3-11-27-17)25-10-9-23-12-15-4-1-2-5-16(15)21(13-23)7-8-21/h1-6,11,14H,7-10,12-13H2/d+"

"Long-RInChIKey=SA-FUHFF-CZIKHRQZVTTWHM-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--LIYSANDCVIGJES-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-VVYIVWCVHL-LIYSANDCVI-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=PHHVHZMUKYSNQQKAR-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"2DA48ECE69776F22"

"OCCN3CC1=C(C=CC=C1)C2(CC2)C3"

ENAMINE2019Q4

"EN300-6763779"

"InChI=1S/C13H17NO/c15-8-7-14-9-11-3-1-2-4-12(11)13(10-14)5-6-13/h1-4,15H,5-10H2"

"InChIKey=CZIKHRQZVTTWHM-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-6763779"

304

plus

23,094

"39DBAF5C61F49708_EE974E3198AC7078_6031_UN"

"39DBAF5C61F49708"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(C=CC=C3)NC4=CC=CC=C4"

"C21H16N2O3S"

376.429

7

1

6

92.6

0.0476

486.0472

0.5462

0.5

2 0

6

27

"0 0 0 0 0 0"

4

0

"InChI=1S/C21H16N2O3S/c24-21(19-20(26-14-22-19)18-11-6-12-27-18)25-13-15-7-4-5-10-17(15)23-16-8-2-1-3-9-16/h1-12,14,23H,13H2"

"InChIKey=DMYKZCYAEYHEQN-UHFFFAOYSA-N"

"39DBAF5C61F49708"

0

null

0

""

"0 0 0 0 0 0"

4.012

null

148

"plus 50 aniline_h_newd 50 ester 35 unfavorable_heavy_atom_count 13.3333"

"3A402112B68ABCD2"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH2:20]([C:21]3=[C:22]([CH:23]=[CH:24][CH:25]=[CH:26]3)[NH:27][C:28]4=[CH:29][CH:30]=[CH:31][CH:32]=[CH:33]4)O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:20][C:21]3=[C:22]([CH:23]=[CH:24][CH:25]=[CH:26]3)[NH:27][C:28]4=[CH:29][CH:30]=[CH:31][CH:32]=[CH:33]4"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C13H13NO/c15-10-11-6-4-5-9-13(11)14-12-7-2-1-3-8-12/h1-9,14-15H,10H2!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C21H16N2O3S/c24-21(19-20(26-14-22-19)18-11-6-12-27-18)25-13-15-7-4-5-10-17(15)23-16-8-2-1-3-9-16/h1-12,14,23H,13H2/d+"

"Long-RInChIKey=SA-FUHFF-ULYQVUSFLDDMAB-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--DMYKZCYAEYHEQN-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-UAZCXQAWEY-DMYKZCYAEY-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=HHRZJNVNZLIQNUSKL-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"3455A81BB2333171"

"OCC1=C(C=CC=C1)NC2=CC=CC=C2"

ENAMINE2019Q4

"EN300-7352826"

"InChI=1S/C13H13NO/c15-10-11-6-4-5-9-13(11)14-12-7-2-1-3-8-12/h1-9,14-15H,10H2"

"InChIKey=ULYQVUSFLDDMAB-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-7352826"

304

plus

23,100

"D6DA7F89230C520A_F6D502F2D71E816E_6031_UN"

"D6DA7F89230C520A"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCCCCNC(=O)N3CCOCC3"

"C18H23N3O5S"

393.4568

9

1

7

122.14

0.5

489.6176

0.629

0

1 0

8

27

"0 0 0 0 0 0"

3

2

1

"InChI=1S/C18H23N3O5S/c22-17(15-16(26-13-20-15)14-5-4-12-27-14)25-9-3-1-2-6-19-18(23)21-7-10-24-11-8-21/h4-5,12-13H,1-3,6-11H2,(H,19,23)"

"InChIKey=VJPSCOYJTQIPCM-UHFFFAOYSA-N"

"D6DA7F89230C520A"

0

null

0

""

"0 0 0 0 0 0"

1.046

null

73

"ester 35 unfavorable_heavy_atom_count 13.3333 C5 25"

"B6C3FBC1220C4AF4"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH2:20]([CH2:21][CH2:22][CH2:23][CH2:24][NH:25][C:26](=[O:27])[N:28]3[CH2:29][CH2:30][O:31][CH2:32][CH2:33]3)O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][NH:25][C:26](=[O:27])[N:28]3[CH2:29][CH2:30][O:31][CH2:32][CH2:33]3"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C10H20N2O3/c13-7-3-1-2-4-11-10(14)12-5-8-15-9-6-12/h13H,1-9H2,(H,11,14)!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C18H23N3O5S/c22-17(15-16(26-13-20-15)14-5-4-12-27-14)25-9-3-1-2-6-19-18(23)21-7-10-24-11-8-21/h4-5,12-13H,1-3,6-11H2,(H,19,23)/d+"

"Long-RInChIKey=SA-FUHFF-VFWSQBQIIIZFBD-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--VJPSCOYJTQIPCM-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-JVEVPUSTNB-VJPSCOYJTQ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=YPGVEZBMBVLOPDJQR-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"2C17E4D8FD81C067"

"OCCCCCNC(=O)N1CCOCC1"

ENAMINE2019Q4

"EN300-7434432"

"InChI=1S/C10H20N2O3/c13-7-3-1-2-4-11-10(14)12-5-8-15-9-6-12/h13H,1-9H2,(H,11,14)"

"InChIKey=VFWSQBQIIIZFBD-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-7434432"

304

plus

23,110

"90D667549BF77373_968E7380D6453B23_6031_UN"

"90D667549BF77373"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC=C(C(C)(C)C(F)(F)F)C=C3"

"C19H16F3NO3S"

395.3955

6

0

8

80.57

0.2632

520.8195

0.5802

0.3333

1 0

8

27

"0 0 0 0 0 0"

3

0

"InChI=1S/C19H16F3NO3S/c1-18(2,19(20,21)22)13-7-5-12(6-8-13)10-25-17(24)15-16(26-11-23-15)14-4-3-9-27-14/h3-9,11H,10H2,1-2H3"

"InChIKey=KFBOODWQKBFJNR-UHFFFAOYSA-N"

"90D667549BF77373"

0

null

0

""

"0 0 0 0 0 0"

4.775

null

48

"ester 35 unfavorable_heavy_atom_count 13.3333"

"6E457A53C357BB8A"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH3:19][C:20]([CH3:21])([C:22]3=[CH:23][CH:24]=[C:25]([CH:26]=[CH:27]3)[CH2:28]O)[C:30]([F:31])([F:32])[F:33]>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:28][C:25]3=[CH:24][CH:23]=[C:22]([C:20]([CH3:19])([CH3:21])[C:30]([F:31])([F:32])[F:33])[CH:27]=[CH:26]3"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C11H13F3O/c1-10(2,11(12,13)14)9-5-3-8(7-15)4-6-9/h3-6,15H,7H2,1-2H3!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C19H16F3NO3S/c1-18(2,19(20,21)22)13-7-5-12(6-8-13)10-25-17(24)15-16(26-11-23-15)14-4-3-9-27-14/h3-9,11H,10H2,1-2H3/d+"

"Long-RInChIKey=SA-FUHFF-JSCHONHLDDABSX-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--KFBOODWQKBFJNR-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-KLJGGDVUMW-KFBOODWQKB-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=YCZOAXBRNLKFFQQOE-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"4C4C95AAFCDA7A2A"

"CC(C)(C1=CC=C(C=C1)CO)C(F)(F)F"

ENAMINE2019Q4

"EN300-7355377"

"InChI=1S/C11H13F3O/c1-10(2,11(12,13)14)9-5-3-8(7-15)4-6-9/h3-6,15H,7H2,1-2H3"

"InChIKey=JSCHONHLDDABSX-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-7355377"

304

plus

23,117

"9EA53D060979FBF3_C138E27E8892540C_6031_UN"

"9EA53D060979FBF3"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C[N](C=N3)C(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6"

"C31H23N3O3S"

517.601

9

0

6

98.39

0.0645

719.9198

0.1834

0.5

2 0

6

38

"0 0 0 0 0 0"

6

0

"InChI=1S/C31H23N3O3S/c35-30(28-29(37-22-33-28)27-17-10-18-38-27)36-20-26-19-34(21-32-26)31(23-11-4-1-5-12-23,24-13-6-2-7-14-24)25-15-8-3-9-16-25/h1-19,21-22H,20H2"

"InChIKey=DIGVHGNFLIBVJI-UHFFFAOYSA-N"

"9EA53D060979FBF3"

2

null

0

""

"0 0 0 0 0 0"

6.62

null

222

"plus 50 triphenylmethyl 50 ester 35 unfavorable_heavy_atom_count 86.6667"

"F8E530E534C347D5"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH2:20]([C:21]3=[CH:22][N:23]([CH:24]=[N:25]3)[C:26]([C:27]4=[CH:28][CH:29]=[CH:30][CH:31]=[CH:32]4)([C:33]5=[CH:34][CH:35]=[CH:36][CH:37]=[CH:38]5)[C:39]6=[CH:40][CH:41]=[CH:42][CH:43]=[CH:44]6)O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:20][C:21]3=[CH:22][N:23]([CH:24]=[N:25]3)[C:26]([C:27]4=[CH:28][CH:29]=[CH:30][CH:31]=[CH:32]4)([C:33]5=[CH:34][CH:35]=[CH:36][CH:37]=[CH:38]5)[C:39]6=[CH:40][CH:41]=[CH:42][CH:43]=[CH:44]6"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C23H20N2O/c26-17-22-16-25(18-24-22)23(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-16,18,26H,17H2!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C31H23N3O3S/c35-30(28-29(37-22-33-28)27-17-10-18-38-27)36-20-26-19-34(21-32-26)31(23-11-4-1-5-12-23,24-13-6-2-7-14-24)25-15-8-3-9-16-25/h1-19,21-22H,20H2/d+"

"Long-RInChIKey=SA-FUHFF-DVQYFYUODSFBFS-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--DIGVHGNFLIBVJI-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-TYUVIOBMBQ-DIGVHGNFLI-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=OXKBFOYBRAHAFHWVM-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"1BFA0454A20D1505"

"OCC1=C[N](C=N1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4"

ENAMINE2019Q4

"EN300-1267391"

"InChI=1S/C23H20N2O/c26-17-22-16-25(18-24-22)23(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-16,18,26H,17H2"

"InChIKey=DVQYFYUODSFBFS-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1267391"

304

plus

23,130

"F76A4CFCB57AAD54_C8AE52D3C9D30706_6031_UN"

"F76A4CFCB57AAD54"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCOCCOCCOCC3=CC=CC=C3"

"C21H23NO6S"

417.4758

14

0

8

108.26

0.3333

462.4523

0.3807

0.3333

1 0

8

29

"0 0 0 0 0 0"

3

0

"InChI=1S/C21H23NO6S/c23-21(19-20(28-16-22-19)18-7-4-14-29-18)27-13-12-25-9-8-24-10-11-26-15-17-5-2-1-3-6-17/h1-7,14,16H,8-13,15H2"

"InChIKey=IFSKZXVRIDFOKM-UHFFFAOYSA-N"

"F76A4CFCB57AAD54"

0

null

0

""

"0 0 0 0 0 0"

2.23

null

162

"ester 35 unfavorable_heavy_atom_count 26.6667 crown_2_2 100"

"4CF59655464CBB5F"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH2:20]([CH2:21][O:22][CH2:23][CH2:24][O:25][CH2:26][CH2:27][O:28][CH2:29][C:30]3=[CH:31][CH:32]=[CH:33][CH:34]=[CH:35]3)O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:20][CH2:21][O:22][CH2:23][CH2:24][O:25][CH2:26][CH2:27][O:28][CH2:29][C:30]3=[CH:31][CH:32]=[CH:33][CH:34]=[CH:35]3"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C13H20O4/c14-6-7-15-8-9-16-10-11-17-12-13-4-2-1-3-5-13/h1-5,14H,6-12H2!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C21H23NO6S/c23-21(19-20(28-16-22-19)18-7-4-14-29-18)27-13-12-25-9-8-24-10-11-26-15-17-5-2-1-3-6-17/h1-7,14,16H,8-13,15H2/d+"

"Long-RInChIKey=SA-FUHFF-KVPHZILZNXDCNH-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--IFSKZXVRIDFOKM-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-RFVLXOOWBY-IFSKZXVRID-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=NGBBVLZBQJXNBDCJO-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"126CB4F9E34C460F"

"OCCOCCOCCOCC1=CC=CC=C1"

ENAMINE2019Q4

"EN300-317133"

"InChI=1S/C13H20O4/c14-6-7-15-8-9-16-10-11-17-12-13-4-2-1-3-5-13/h1-5,14H,6-12H2"

"InChIKey=KVPHZILZNXDCNH-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-317133"

304

plus

23,142

"6AED47195C8D6CA7_3248AAC74AEFF572_6031_UN"

"6AED47195C8D6CA7"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NOC(=C3)C4=CC=CC(=C4)OC"

"C19H14N2O5S"

382.39

7

0

8

115.83

0.1053

510.4917

0.5026

0.25

2 0

8

27

"0 0 0 0 0 0"

4

0

"InChI=1S/C19H14N2O5S/c1-23-14-5-2-4-12(8-14)15-9-13(21-26-15)10-24-19(22)17-18(25-11-20-17)16-6-3-7-27-16/h2-9,11H,10H2,1H3"

"InChIKey=HIBZWFXDSMHFKC-UHFFFAOYSA-N"

"6AED47195C8D6CA7"

0

null

0

""

"0 0 0 0 0 0"

3.308

null

98

"plus 50 ester 35 unfavorable_heavy_atom_count 13.3333"

"CF2449EBE7EA5879"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH3:19][O:20][C:21]3=[CH:22][C:23](=[CH:24][CH:25]=[CH:26]3)[C:27]4=[CH:28][C:29](=[N:30][O:31]4)[CH2:32]O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:32][C:29]3=[N:30][O:31][C:27](=[CH:28]3)[C:23]4=[CH:24][CH:25]=[CH:26][C:21](=[CH:22]4)[O:20][CH3:19]"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C11H11NO3/c1-14-10-4-2-3-8(5-10)11-6-9(7-13)12-15-11/h2-6,13H,7H2,1H3!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C19H14N2O5S/c1-23-14-5-2-4-12(8-14)15-9-13(21-26-15)10-24-19(22)17-18(25-11-20-17)16-6-3-7-27-16/h2-9,11H,10H2,1H3/d+"

"Long-RInChIKey=SA-FUHFF-LAVUQMHQMVQVBB-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--HIBZWFXDSMHFKC-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-MRKNUQNPHQ-HIBZWFXDSM-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=DNIKZZIIVLOCMPKBD-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"E88A4CED6070B47B"

"COC1=CC(=CC=C1)C2=CC(=NO2)CO"

ENAMINE2019Q4

"EN300-1265320"

"InChI=1S/C11H11NO3/c1-14-10-4-2-3-8(5-10)11-6-9(7-13)12-15-11/h2-6,13H,7H2,1H3"

"InChIKey=LAVUQMHQMVQVBB-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1265320"

304

plus

23,143

"E97AB03183F35062_5754300C56E4359B_6031_UN"

"E97AB03183F35062"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC(=CC=C3)C4=NC=C(C=C4)Cl"

"C20H13ClN2O3S"

396.8473

6

0

6

93.46

0.05

511.6185

0.5039

0.25

2 0

6

27

"0 0 0 0 0 0"

4

0

"InChI=1S/C20H13ClN2O3S/c21-15-6-7-16(22-10-15)14-4-1-3-13(9-14)11-25-20(24)18-19(26-12-23-18)17-5-2-8-27-17/h1-10,12H,11H2"

"InChIKey=FIROGMRDKCQTEF-UHFFFAOYSA-N"

"E97AB03183F35062"

0

null

0

""

"0 0 0 0 0 0"

4.199

null

98

"plus 50 ester 35 unfavorable_heavy_atom_count 13.3333"

"0B42A0DEA2052ABE"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH2:20]([C:21]3=[CH:22][C:23](=[CH:24][CH:25]=[CH:26]3)[C:27]4=[N:28][CH:29]=[C:30]([CH:31]=[CH:32]4)[Cl:33])O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:20][C:21]3=[CH:22][C:23](=[CH:24][CH:25]=[CH:26]3)[C:27]4=[N:28][CH:29]=[C:30]([CH:31]=[CH:32]4)[Cl:33]"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C12H10ClNO/c13-11-4-5-12(14-7-11)10-3-1-2-9(6-10)8-15/h1-7,15H,8H2!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C20H13ClN2O3S/c21-15-6-7-16(22-10-15)14-4-1-3-13(9-14)11-25-20(24)18-19(26-12-23-18)17-5-2-8-27-17/h1-10,12H,11H2/d+"

"Long-RInChIKey=SA-FUHFF-DAQFEURCKSCJBE-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--FIROGMRDKCQTEF-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-KWCUPFOQGV-FIROGMRDKC-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=XXSSLCVKIMZVIUYRM-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"8D96D6267C7B7492"

"OCC1=CC(=CC=C1)C2=NC=C(C=C2)Cl"

ENAMINE2019Q4

"EN300-4417913"

"InChI=1S/C12H10ClNO/c13-11-4-5-12(14-7-11)10-3-1-2-9(6-10)8-15/h1-7,15H,8H2"

"InChIKey=DAQFEURCKSCJBE-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-4417913"

304

plus

23,157

"6D309DC54FA12CAC_5B810B0C7DE94933_6031_UN"

"6D309DC54FA12CAC"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=COC(=N3)C4=C(C=CC=C4)C(F)(F)F"

"C19H11F3N2O4S"

420.3621

6

0

10

106.6

0.1053

582.1477

0.4878

0.25

2 0

10

29

"0 0 0 0 0 0"

4

0

"InChI=1S/C19H11F3N2O4S/c20-19(21,22)13-5-2-1-4-12(13)17-24-11(8-26-17)9-27-18(25)15-16(28-10-23-15)14-6-3-7-29-14/h1-8,10H,9H2"

"InChIKey=UZJPVHCAMOWPDT-UHFFFAOYSA-N"

"6D309DC54FA12CAC"

0

null

0

""

"0 0 0 0 0 0"

3.832

null

112

"plus 50 ester 35 unfavorable_heavy_atom_count 26.6667"

"03C0610DC55620D6"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH2:20]([C:21]3=[CH:22][O:23][C:24](=[N:25]3)[C:26]4=[C:27]([CH:28]=[CH:29][CH:30]=[CH:31]4)[C:32]([F:33])([F:34])[F:35])O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:20][C:21]3=[CH:22][O:23][C:24](=[N:25]3)[C:26]4=[C:27]([CH:28]=[CH:29][CH:30]=[CH:31]4)[C:32]([F:33])([F:34])[F:35]"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C11H8F3NO2/c12-11(13,14)9-4-2-1-3-8(9)10-15-7(5-16)6-17-10/h1-4,6,16H,5H2!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C19H11F3N2O4S/c20-19(21,22)13-5-2-1-4-12(13)17-24-11(8-26-17)9-27-18(25)15-16(28-10-23-15)14-6-3-7-29-14/h1-8,10H,9H2/d+"

"Long-RInChIKey=SA-FUHFF-PEDNWMNUXMOUON-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--UZJPVHCAMOWPDT-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-VJKMUABKDO-UZJPVHCAMO-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=ONLCJWKNTBQVMUBLR-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"8143ED265776083A"

"OCC1=COC(=N1)C2=C(C=CC=C2)C(F)(F)F"

ENAMINE2019Q4

"EN300-7435178"

"InChI=1S/C11H8F3NO2/c12-11(13,14)9-4-2-1-3-8(9)10-15-7(5-16)6-17-10/h1-4,6,16H,5H2"

"InChIKey=PEDNWMNUXMOUON-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-7435178"

304

plus

23,174

"FEED5F58EF3E22EB_DBFB0A88A574B9A0_6031_UN"

"FEED5F58EF3E22EB"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=COC(=N3)C4=CC=C(C=C4)C(F)(F)F"

"C19H11F3N2O4S"

420.3621

6

0

10

106.6

0.1053

574.1477

0.4878

0.25

2 0

10

29

"0 0 0 0 0 0"

4

0

"InChI=1S/C19H11F3N2O4S/c20-19(21,22)12-5-3-11(4-6-12)17-24-13(8-26-17)9-27-18(25)15-16(28-10-23-15)14-2-1-7-29-14/h1-8,10H,9H2"

"InChIKey=MGMBVJRTRPXMOD-UHFFFAOYSA-N"

"FEED5F58EF3E22EB"

0

null

0

""

"0 0 0 0 0 0"

3.832

null

112

"plus 50 ester 35 unfavorable_heavy_atom_count 26.6667"

"4C436872F611F8EF"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH2:20]([C:21]3=[CH:22][O:23][C:24](=[N:25]3)[C:26]4=[CH:27][CH:28]=[C:29]([CH:30]=[CH:31]4)[C:32]([F:33])([F:34])[F:35])O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:20][C:21]3=[CH:22][O:23][C:24](=[N:25]3)[C:26]4=[CH:27][CH:28]=[C:29]([CH:30]=[CH:31]4)[C:32]([F:33])([F:34])[F:35]"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C11H8F3NO2/c12-11(13,14)8-3-1-7(2-4-8)10-15-9(5-16)6-17-10/h1-4,6,16H,5H2!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C19H11F3N2O4S/c20-19(21,22)12-5-3-11(4-6-12)17-24-13(8-26-17)9-27-18(25)15-16(28-10-23-15)14-2-1-7-29-14/h1-8,10H,9H2/d+"

"Long-RInChIKey=SA-FUHFF-FCVSGLPWXVBEHT-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--MGMBVJRTRPXMOD-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-WLQNQBPCIM-MGMBVJRTRP-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=GJNVKTHKCQDSDUJOQ-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"0139ECA28FEBF8A9"

"OCC1=COC(=N1)C2=CC=C(C=C2)C(F)(F)F"

ENAMINE2019Q4

"EN300-7435350"

"InChI=1S/C11H8F3NO2/c12-11(13,14)8-3-1-7(2-4-8)10-15-9(5-16)6-17-10/h1-4,6,16H,5H2"

"InChIKey=FCVSGLPWXVBEHT-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-7435350"

304

plus

23,175

"B456114DBEC015AD_B62C4AED29938951_6031_UN"

"B456114DBEC015AD"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4=CC3=CC(=C(OC)C=C3C=C4)OC"

"C21H17NO5S"

395.429

7

0

7

99.03

0.1429

534.9253

0.4906

0.5

1 0

7

28

"0 0 0 0 0 0"

3

4

0

"InChI=1S/C21H17NO5S/c1-24-16-9-14-6-5-13(8-15(14)10-17(16)25-2)11-26-21(23)19-20(27-12-22-19)18-4-3-7-28-18/h3-10,12H,11H2,1-2H3"

"InChIKey=HPXJLIPUUJAZKY-UHFFFAOYSA-N"

"B456114DBEC015AD"

0

null

0

""

"0 0 0 0 0 0"

3.628

null

55

"ester 35 unfavorable_heavy_atom_count 20"

"BD00D0ECA8274417"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH3:19][O:20][C:21]4=[C:22]([CH:23]=[C:24]3[CH:25]=[C:26]([CH:27]=[CH:28][C:29]3=[CH:30]4)[CH2:31]O)[O:33][CH3:34]>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:31][C:26]4=[CH:25][C:24]3=[CH:23][C:22](=[C:21]([O:20][CH3:19])[CH:30]=[C:29]3[CH:28]=[CH:27]4)[O:33][CH3:34]"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C13H14O3/c1-15-12-6-10-4-3-9(8-14)5-11(10)7-13(12)16-2/h3-7,14H,8H2,1-2H3!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C21H17NO5S/c1-24-16-9-14-6-5-13(8-15(14)10-17(16)25-2)11-26-21(23)19-20(27-12-22-19)18-4-3-7-28-18/h3-10,12H,11H2,1-2H3/d+"

"Long-RInChIKey=SA-FUHFF-QKZXZJRJQRDIID-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--HPXJLIPUUJAZKY-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-YULVPBTXQV-HPXJLIPUUJ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=RZIYYQNEOQGTFIYKI-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"6CEEACC7030CC858"

"COC2=C(C=C1C=C(C=CC1=C2)CO)OC"

ENAMINE2019Q4

"EN300-7436037"

"InChI=1S/C13H14O3/c1-15-12-6-10-4-3-9(8-14)5-11(10)7-13(12)16-2/h3-7,14H,8H2,1-2H3"

"InChIKey=QKZXZJRJQRDIID-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-7436037"

304

plus

23,185

"90F1CBD6D143BBAF_625D49226C72C42E_6031_UN"

"90F1CBD6D143BBAF"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(N=CC(=C3)Br)OCC(F)(F)F"

"C16H10BrF3N2O4S"

463.2252

7

0

10

102.69

0.1875

516.5473

0.4979

0

2 0

10

27

"0 0 0 0 0 0"

3

0

"InChI=1S/C16H10BrF3N2O4S/c17-10-4-9(14(21-5-10)25-7-16(18,19)20)6-24-15(23)12-13(26-8-22-12)11-2-1-3-27-11/h1-5,8H,6-7H2"

"InChIKey=CTSGRSIUHSDXAM-UHFFFAOYSA-N"

"90F1CBD6D143BBAF"

0

null

0

""

"0 0 0 0 0 0"

4.414

null

132

"plus 50 ester 35 unfavorable_heavy_atom_count 13.3333 bromine 34"

"877DBD1F9DEB66E1"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH2:20]([C:21]3=[C:22]([N:23]=[CH:24][C:25](=[CH:26]3)[Br:27])[O:28][CH2:29][C:30]([F:31])([F:32])[F:33])O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:20][C:21]3=[C:22]([N:23]=[CH:24][C:25](=[CH:26]3)[Br:27])[O:28][CH2:29][C:30]([F:31])([F:32])[F:33]"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C16H10BrF3N2O4S/c17-10-4-9(14(21-5-10)25-7-16(18,19)20)6-24-15(23)12-13(26-8-22-12)11-2-1-3-27-11/h1-5,8H,6-7H2<>C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)!C8H7BrF3NO2/c9-6-1-5(3-14)7(13-2-6)15-4-8(10,11)12/h1-2,14H,3-4H2/d-"

"Long-RInChIKey=SA-BUHFF-CTSGRSIUHSDXAM-UHFFFAOYSA-N--HGWVMBOMOHQWDO-UHFFFAOYSA-N-LSNDOOKEVVSXHH-UHFFFAOYSA-N"

"Short-RInChIKey=SA-BUHFF-CTSGRSIUHS-AOJUKAZCYC-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=QFMRFJHZJXKCGDWCS-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"B89FAF0846ED8527"

"OCC1=C(N=CC(=C1)Br)OCC(F)(F)F"

ENAMINE2019Q4

"EN300-6458201"

"InChI=1S/C8H7BrF3NO2/c9-6-1-5(3-14)7(13-2-6)15-4-8(10,11)12/h1-2,14H,3-4H2"

"InChIKey=LSNDOOKEVVSXHH-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-6458201"

304

plus

23,192

"51B72E201FC143C0_B2A9A878568A134A_6031_UN"

"51B72E201FC143C0"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NC=C(C=C3)OC(F)(F)C(F)(F)F"

"C16H9F5N2O4S"

420.3101

7

0

12

102.69

0.1875

553.6179

0.4003

0

2 0

12

28

"0 0 0 0 0 0"

3

0

"InChI=1S/C16H9F5N2O4S/c17-15(18,19)16(20,21)27-10-4-3-9(22-6-10)7-25-14(24)12-13(26-8-23-12)11-2-1-5-28-11/h1-6,8H,7H2"

"InChIKey=FEVMFIZYGVDCDG-UHFFFAOYSA-N"

"51B72E201FC143C0"

1

null

0

""

"0 0 0 0 0 0"

3.685

null

125

"plus 50 ester 35 unfavorable_heavy_atom_count 20 fluorine 20"

"238FE870D2112995"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH2:20]([C:21]3=[N:22][CH:23]=[C:24]([CH:25]=[CH:26]3)[O:27][C:28]([F:29])([F:30])[C:31]([F:32])([F:33])[F:34])O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:20][C:21]3=[N:22][CH:23]=[C:24]([CH:25]=[CH:26]3)[O:27][C:28]([F:29])([F:30])[C:31]([F:32])([F:33])[F:34]"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C16H9F5N2O4S/c17-15(18,19)16(20,21)27-10-4-3-9(22-6-10)7-25-14(24)12-13(26-8-23-12)11-2-1-5-28-11/h1-6,8H,7H2<>C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)!C8H6F5NO2/c9-7(10,11)8(12,13)16-6-2-1-5(4-15)14-3-6/h1-3,15H,4H2/d-"

"Long-RInChIKey=SA-BUHFF-FEVMFIZYGVDCDG-UHFFFAOYSA-N--HGWVMBOMOHQWDO-UHFFFAOYSA-N-XNIIIAHNXPALGO-UHFFFAOYSA-N"

"Short-RInChIKey=SA-BUHFF-FEVMFIZYGV-XQRDPWJBEB-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=QHNCAUTULZZCOBQSR-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"686B4E527C155243"

"OCC1=NC=C(C=C1)OC(F)(F)C(F)(F)F"

ENAMINE2019Q4

"EN300-6749016"

"InChI=1S/C8H6F5NO2/c9-7(10,11)8(12,13)16-6-2-1-5(4-15)14-3-6/h1-3,15H,4H2"

"InChIKey=XNIIIAHNXPALGO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-6749016"

304

plus

23,200

"D100CD2F654F9EA6_435E9A297C84DCAB_6031_UN"

"D100CD2F654F9EA6"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC(=CC=C3)C4=NC=C(C=C4)C#N"

"C21H13N3O3S"

387.412

6

0

7

117.25

0.0476

594.69

0.5204

0.25

2 0

7

28

"0 0 0 0 0 0"

4

0

"InChI=1S/C21H13N3O3S/c22-10-15-6-7-17(23-11-15)16-4-1-3-14(9-16)12-26-21(25)19-20(27-13-24-19)18-5-2-8-28-18/h1-9,11,13H,12H2"

"InChIKey=KEVWUXPGDBUEPS-UHFFFAOYSA-N"

"D100CD2F654F9EA6"

0

null

0

""

"0 0 0 0 0 0"

3.3

null

105

"plus 50 ester 35 unfavorable_heavy_atom_count 20"

"C2BE00EF6C37C3CF"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH2:20]([C:21]3=[CH:22][C:23](=[CH:24][CH:25]=[CH:26]3)[C:27]4=[N:28][CH:29]=[C:30]([CH:31]=[CH:32]4)[C:33]#[N:34])O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:20][C:21]3=[CH:22][C:23](=[CH:24][CH:25]=[CH:26]3)[C:27]4=[N:28][CH:29]=[C:30]([CH:31]=[CH:32]4)[C:33]#[N:34]"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C13H10N2O/c14-7-11-4-5-13(15-8-11)12-3-1-2-10(6-12)9-16/h1-6,8,16H,9H2!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C21H13N3O3S/c22-10-15-6-7-17(23-11-15)16-4-1-3-14(9-16)12-26-21(25)19-20(27-13-24-19)18-5-2-8-28-18/h1-9,11,13H,12H2/d+"

"Long-RInChIKey=SA-FUHFF-ABWVDSRYLVXBNG-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--KEVWUXPGDBUEPS-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-FGKDYCJWBY-KEVWUXPGDB-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=SXCZDKBENOLUDPFRU-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"999C7C03561B9DA2"

"OCC1=CC(=CC=C1)C2=NC=C(C=C2)C#N"

ENAMINE2019Q4

"EN300-6759578"

"InChI=1S/C13H10N2O/c14-7-11-4-5-13(15-8-11)12-3-1-2-10(6-12)9-16/h1-6,8,16H,9H2"

"InChIKey=ABWVDSRYLVXBNG-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-6759578"

304

plus

23,213

"656EAC5F6CA561D5_E1011A84E94ECF53_6031_UN"

"656EAC5F6CA561D5"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC=C(CCC=C(CCC=C(C)C)C)C"

"C23H29NO3S"

399.547

11

0

5

80.57

0.3913

592.6549

0.3626

0

1 0

5

28

"0 0 0 2 0 2"

2

0

"InChI=1S/C23H29NO3S/c1-17(2)8-5-9-18(3)10-6-11-19(4)13-14-26-23(25)21-22(27-16-24-21)20-12-7-15-28-20/h7-8,10,12-13,15-16H,5-6,9,11,14H2,1-4H3/b18-10+,19-13+"

"InChIKey=IGRQRPGALLWWOU-PETAQHBASA-N"

"656EAC5F6CA561D5"

0

null

0

""

"0 0 0 0 0 0"

4.669

null

55

"ester 35 unfavorable_heavy_atom_count 20"

"57B88474600819F2"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH3:19][C:20](=[CH:21][CH2:22][CH2:23][C:24](=[CH:25][CH2:26][CH2:27][C:28](=[CH:29][CH2:30]O)[CH3:32])[CH3:33])[CH3:34]>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:30][CH:29]=[C:28]([CH2:27][CH2:26][CH:25]=[C:24]([CH2:23][CH2:22][CH:21]=[C:20]([CH3:19])[CH3:34])[CH3:33])[CH3:32]"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C23H29NO3S/c1-17(2)8-5-9-18(3)10-6-11-19(4)13-14-26-23(25)21-22(27-16-24-21)20-12-7-15-28-20/h7-8,10,12-13,15-16H,5-6,9,11,14H2,1-4H3/b18-10+,19-13+/d+"

"Long-RInChIKey=SA-FUHFF-CRDAMVZIKSXKFV-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--IGRQRPGALLWWOU-PETAQHBASA-N"

"Short-RInChIKey=SA-FUHFF-YJTVVFYSOW-IGRQRPGALL-UHFFFADPSC-NUHFF-NOBNJ-NUHFF-ZZZ"

"Web-RInChIKey=QXHUAJKQTIZBHDJNK-NIMTNAOXSZLHISA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"3BC3FCAEC3D18E5A"

"CC(=CCCC(=CCCC(=CCO)C)C)C"

ENAMINE2019Q4

"EN300-1692687"

"InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3"

"InChIKey=CRDAMVZIKSXKFV-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1692687"

304

plus

23,225

"18FEB06F6A95B840_964AFC82C07A655D_6031_UN"

"18FEB06F6A95B840"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCNC3=NC(=NC(=N3)NC(C)C)Cl"

"C16H17ClN6O3S"

408.8617

9

2

10

143.3

0.3125

491.072

0.5393

0

6 0

10

27

"0 0 0 0 0 0"

3

0

"InChI=1S/C16H17ClN6O3S/c1-9(2)20-16-22-14(17)21-15(23-16)18-5-6-25-13(24)11-12(26-8-19-11)10-4-3-7-27-10/h3-4,7-9H,5-6H2,1-2H3,(H2,18,20,21,22,23)"

"InChIKey=MDMBOXCEWZSPOZ-UHFFFAOYSA-N"

"18FEB06F6A95B840"

0

null

0

""

"0 0 0 0 0 0"

2.121

null

298

"plus 250 ester 35 unfavorable_heavy_atom_count 13.3333"

"4F6F38B82AA22BB8"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH3:19][CH:20]([CH3:21])[NH:22][C:23]3=[N:24][C:25](=[N:26][C:27](=[N:28]3)[Cl:29])[NH:30][CH2:31][CH2:32]O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:32][CH2:31][NH:30][C:25]3=[N:26][C:27](=[N:28][C:23](=[N:24]3)[NH:22][CH:20]([CH3:19])[CH3:21])[Cl:29]"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C16H17ClN6O3S/c1-9(2)20-16-22-14(17)21-15(23-16)18-5-6-25-13(24)11-12(26-8-19-11)10-4-3-7-27-10/h3-4,7-9H,5-6H2,1-2H3,(H2,18,20,21,22,23)<>C8H14ClN5O/c1-5(2)11-8-13-6(9)12-7(14-8)10-3-4-15/h5,15H,3-4H2,1-2H3,(H2,10,11,12,13,14)!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)/d-"

"Long-RInChIKey=SA-BUHFF-MDMBOXCEWZSPOZ-UHFFFAOYSA-N--RRXYTCNXXVSNIX-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N"

"Short-RInChIKey=SA-BUHFF-MDMBOXCEWZ-HXFBPVJSBC-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=KDCADKXMTPTDCOJJS-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"4C881AA8EAE52454"

"CC(C)NC1=NC(=NC(=N1)Cl)NCCO"

ENAMINE2019Q4

"EN300-201769"

"InChI=1S/C8H14ClN5O/c1-5(2)11-8-13-6(9)12-7(14-8)10-3-4-15/h5,15H,3-4H2,1-2H3,(H2,10,11,12,13,14)"

"InChIKey=RRXYTCNXXVSNIX-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-201769"

304

plus

23,243

"F4868B966ABE7039_89F63DFD49CA6C64_6031_UN"

"F4868B966ABE7039"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC=C(C=C3)NC(=O)OCC=C"

"C19H16N2O5S"

384.4058

9

1

7

118.9

0.1053

524.2294

0.4224

0.3333

1 0

8

27

"0 0 0 0 0 0"

3

0

"InChI=1S/C19H16N2O5S/c1-2-9-24-19(23)21-14-7-5-13(6-8-14)11-25-18(22)16-17(26-12-20-16)15-4-3-10-27-15/h2-8,10,12H,1,9,11H2,(H,21,23)"

"InChIKey=VCNRQYFPWPZGQR-UHFFFAOYSA-N"

"F4868B966ABE7039"

0

null

0

""

"0 0 0 0 0 0"

2.84

null

73

"aniline_acyl_newd 25 ester 35 unfavorable_heavy_atom_count 13.3333"

"C1F655A3396D182C"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH2:20]([C:21]3=[CH:22][CH:23]=[C:24]([CH:25]=[CH:26]3)[NH:27][C:28](=[O:29])[O:30][CH2:31][CH:32]=[CH2:33])O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:20][C:21]3=[CH:22][CH:23]=[C:24]([CH:25]=[CH:26]3)[NH:27][C:28](=[O:29])[O:30][CH2:31][CH:32]=[CH2:33]"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C11H13NO3/c1-2-7-15-11(14)12-10-5-3-9(8-13)4-6-10/h2-6,13H,1,7-8H2,(H,12,14)!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C19H16N2O5S/c1-2-9-24-19(23)21-14-7-5-13(6-8-14)11-25-18(22)16-17(26-12-20-16)15-4-3-10-27-15/h2-8,10,12H,1,9,11H2,(H,21,23)/d+"

"Long-RInChIKey=SA-FUHFF-UWMJWQBNJULCJG-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--VCNRQYFPWPZGQR-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-KUFAYDCCAC-VCNRQYFPWP-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=BLQLFLIXLVWTBZBLO-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"5334DBD763552D6D"

"OCC1=CC=C(C=C1)NC(=O)OCC=C"

ENAMINE2019Q4

"EN300-4251493"

"InChI=1S/C11H13NO3/c1-2-7-15-11(14)12-10-5-3-9(8-13)4-6-10/h2-6,13H,1,7-8H2,(H,12,14)"

"InChIKey=UWMJWQBNJULCJG-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-4251493"

304

plus

23,245

"95B7CB5EA89E439B_204634237A1B486D_6031_UN"

"95B7CB5EA89E439B"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@@H](C(OC)=O)NC(=O)OCC4C3=C(C=CC=C3)C5=C4C=CC=C5"

"C27H22N2O7S"

518.54

11

1

9

145.2

0.1852

806.5764

0.2445

0.5

1 0

10

37

"1 1 0 0 0 0"

3

5

4

1

"InChI=1S/C27H22N2O7S/c1-33-25(30)21(14-34-26(31)23-24(36-15-28-23)22-11-6-12-37-22)29-27(32)35-13-20-18-9-4-2-7-16(18)17-8-3-5-10-19(17)20/h2-12,15,20-21H,13-14H2,1H3,(H,29,32)/t21-/m0/s1"

"InChIKey=KQXJAUNNSUTIAV-NRFANRHFSA-N"

"95B7CB5EA89E439B"

1

null

0

""

"0 0 0 0 0 0"

3.843

null

210

"ester 70 unfavorable_heavy_atom_count 80 fmoc 60"

"1653453C564F9EB4"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH3:19][O:20][C:21](=[O:22])[C@H:23]([CH2:25]O)[NH:27][C:28](=[O:29])[O:30][CH2:31][CH:32]4[C:33]3=[C:34]([CH:35]=[CH:36][CH:37]=[CH:38]3)[C:39]5=[C:40]4[CH:41]=[CH:42][CH:43]=[CH:44]5>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:25][C@@H:23]([C:21]([O:20][CH3:19])=[O:22])[NH:27][C:28](=[O:29])[O:30][CH2:31][CH:32]4[C:33]3=[C:34]([CH:35]=[CH:36][CH:37]=[CH:38]3)[C:39]5=[C:40]4[CH:41]=[CH:42][CH:43]=[CH:44]5"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C19H19NO5/c1-24-18(22)17(10-21)20-19(23)25-11-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,16-17,21H,10-11H2,1H3,(H,20,23)/t17-/m0/s1!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C27H22N2O7S/c1-33-25(30)21(14-34-26(31)23-24(36-15-28-23)22-11-6-12-37-22)29-27(32)35-13-20-18-9-4-2-7-16(18)17-8-3-5-10-19(17)20/h2-12,15,20-21H,13-14H2,1H3,(H,29,32)/t21-/m0/s1/d+"

"Long-RInChIKey=SA-FUHFF-QQQVLIVWQMWACQ-KRWDZBQOSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--KQXJAUNNSUTIAV-NRFANRHFSA-N"

"Short-RInChIKey=SA-FUHFF-WFENQPDEAB-KQXJAUNNSU-UHFFFADPSC-NMMPP-NBWQB-NUHFF-ZZZ"

"Web-RInChIKey=KWKRWVXKAVMXMNAPH-NMMTFFFRZWGOOSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"FA84D20950840964"

"COC(=O)[C@H](CO)NC(=O)OCC2C1=C(C=CC=C1)C3=C2C=CC=C3"

ENAMINE2019Q4

"EN300-5171403"

"InChI=1S/C19H19NO5/c1-24-18(22)17(10-21)20-19(23)25-11-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,16-17,21H,10-11H2,1H3,(H,20,23)/t17-/m0/s1"

"InChIKey=QQQVLIVWQMWACQ-KRWDZBQOSA-N"

0

"www.enaminestore.com/catalog/EN300-5171403"

304

plus

23,249

"6E837EEC75AFFBF7_6BD74A9750D5B122_6031_UN"

"6E837EEC75AFFBF7"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CCC(=O)N3CC4=CC=CC=C4"

"C20H18N2O4S"

382.4332

7

0

6

100.88

0.25

540.0748

0.5945

0.3333

1 0

6

27

"1 0 1 0 0 0"

4

3

1

"InChI=1S/C20H18N2O4S/c23-17-9-8-15(22(17)11-14-5-2-1-3-6-14)12-25-20(24)18-19(26-13-21-18)16-7-4-10-27-16/h1-7,10,13,15H,8-9,11-12H2"

"InChIKey=WGHFOXIOMZDFCC-UHFFFAOYSA-N"

"6E837EEC75AFFBF7"

0

null

0

""

"0 0 0 0 0 0"

2.457

null

48

"ester 35 unfavorable_heavy_atom_count 13.3333"

"6DA36E9F77148D9B"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH2:20]([CH:21]3[CH2:22][CH2:23][C:24](=[O:25])[N:26]3[CH2:27][C:28]4=[CH:29][CH:30]=[CH:31][CH:32]=[CH:33]4)O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:20][CH:21]3[CH2:22][CH2:23][C:24](=[O:25])[N:26]3[CH2:27][C:28]4=[CH:29][CH:30]=[CH:31][CH:32]=[CH:33]4"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C12H15NO2/c14-9-11-6-7-12(15)13(11)8-10-4-2-1-3-5-10/h1-5,11,14H,6-9H2!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C20H18N2O4S/c23-17-9-8-15(22(17)11-14-5-2-1-3-6-14)12-25-20(24)18-19(26-13-21-18)16-7-4-10-27-16/h1-7,10,13,15H,8-9,11-12H2/d+"

"Long-RInChIKey=SA-FUHFF-OECBQTBLDLREAV-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--WGHFOXIOMZDFCC-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-FDFKBCWSSA-WGHFOXIOMZ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=ZPNUZVVTAFUOANKCY-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"B115ACBD7A4AF02B"

"OCC1CCC(=O)N1CC2=CC=CC=C2"

ENAMINE2019Q4

"EN300-6476857"

"InChI=1S/C12H15NO2/c14-9-11-6-7-12(15)13(11)8-10-4-2-1-3-5-10/h1-5,11,14H,6-9H2"

"InChIKey=OECBQTBLDLREAV-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-6476857"

304

plus

23,255

"C53C844CF8254094_491CB706792D634B_6031_UN"

"C53C844CF8254094"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC=C(CCCC(CCCC(CCCC(C)C)C)C)C"

"C28H43NO3S"

473.7126

17

0

5

80.57

0.6429

579.4898

0.1691

0

1 0

5

33

"2 0 2 1 0 1"

2

0

"InChI=1S/C28H43NO3S/c1-21(2)10-6-11-22(3)12-7-13-23(4)14-8-15-24(5)17-18-31-28(30)26-27(32-20-29-26)25-16-9-19-33-25/h9,16-17,19-23H,6-8,10-15,18H2,1-5H3/b24-17+"

"InChIKey=VPJVPCBMKMBNRW-JJIBRWJFSA-N"

"C53C844CF8254094"

1

null

0

""

"0 0 0 0 0 0"

8.639

null

88

"ester 35 unfavorable_heavy_atom_count 53.3333"

"86CB7F3F12CFC4C5"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH3:19][CH:20]([CH3:21])[CH2:22][CH2:23][CH2:24][CH:25]([CH3:26])[CH2:27][CH2:28][CH2:29][CH:30]([CH3:31])[CH2:32][CH2:33][CH2:34][C:35](=[CH:36][CH2:37]O)[CH3:39]>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:37][CH:36]=[C:35]([CH2:34][CH2:33][CH2:32][CH:30]([CH2:29][CH2:28][CH2:27][CH:25]([CH2:24][CH2:23][CH2:22][CH:20]([CH3:19])[CH3:21])[CH3:26])[CH3:31])[CH3:39]"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C28H43NO3S/c1-21(2)10-6-11-22(3)12-7-13-23(4)14-8-15-24(5)17-18-31-28(30)26-27(32-20-29-26)25-16-9-19-33-25/h9,16-17,19-23H,6-8,10-15,18H2,1-5H3/b24-17+/d+"

"Long-RInChIKey=SA-FUHFF-BOTWFXYSPFMFNR-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--VPJVPCBMKMBNRW-JJIBRWJFSA-N"

"Short-RInChIKey=SA-FUHFF-RBKYHQXCAN-VPJVPCBMKM-UHFFFADPSC-NUHFF-NLLAN-NUHFF-ZZZ"

"Web-RInChIKey=FRPUDQRQMFLOFOOKI-NHVUZRWBHASNHSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"93DE512C53B22242"

"CC(C)CCCC(C)CCCC(C)CCCC(=CCO)C"

ENAMINE2019Q4

"EN300-16645"

"InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3"

"InChIKey=BOTWFXYSPFMFNR-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-16645"

304

plus

23,258

"51BA801072B4FDB2_2DBC9E0A1D77339E_6031_UN"

"51BA801072B4FDB2"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC=CC(=C3)O[Si](C(C)(C)C)(C)C"

"C21H25NO4SSi"

415.5788

8

0

6

89.8

0.3333

538.9888

null

0.3333

1 0

6

28

"0 0 0 0 0 0"

3

0

"InChI=1S/C21H25NO4SSi/c1-21(2,3)28(4,5)26-16-9-6-8-15(12-16)13-24-20(23)18-19(25-14-22-18)17-10-7-11-27-17/h6-12,14H,13H2,1-5H3"

"InChIKey=AGNJHJNZFZMLMW-UHFFFAOYSA-N"

"51BA801072B4FDB2"

null

0

""

"0 0 0 0 0 0"

null

255

"ester 35 non_allowed_atom 100 unfavorable_heavy_atom_count 20 non_allowed_atom_in_main_fragment 100"

"1D933C55F03D91F7"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH3:19][C:20]([CH3:21])([CH3:22])[Si:23]([CH3:24])([CH3:25])[O:26][C:27]3=[CH:28][C:29](=[CH:30][CH:31]=[CH:32]3)[CH2:33]O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:33][C:29]3=[CH:30][CH:31]=[CH:32][C:27](=[CH:28]3)[O:26][Si:23]([C:20]([CH3:19])([CH3:21])[CH3:22])([CH3:24])[CH3:25]"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C13H22O2Si/c1-13(2,3)16(4,5)15-12-8-6-7-11(9-12)10-14/h6-9,14H,10H2,1-5H3!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C21H25NO4SSi/c1-21(2,3)28(4,5)26-16-9-6-8-15(12-16)13-24-20(23)18-19(25-14-22-18)17-10-7-11-27-17/h6-12,14H,13H2,1-5H3/d+"

"Long-RInChIKey=SA-FUHFF-SIGXMQNKJVKPQJ-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--AGNJHJNZFZMLMW-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-ZLCAKZDENB-AGNJHJNZFZ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=HOJSSKNMWSYRFXXEI-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"F77E782037E87297"

"CC(C)(C)[Si](C)(C)OC1=CC(=CC=C1)CO"

ENAMINE2019Q4

"EN300-302196"

"InChI=1S/C13H22O2Si/c1-13(2,3)16(4,5)15-12-8-6-7-11(9-12)10-14/h6-9,14H,10H2,1-5H3"

"InChIKey=SIGXMQNKJVKPQJ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-302196"

304

plus

23,268

"55FEA9AF155A38CA_C7AC66C5D983381A_6031_UN"

"55FEA9AF155A38CA"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@@H]4[C@H](C[C@H](N3C=C(C)C(NC3=O)=O)O4)N=[N]#N"

"C18H16N6O6S"

444.421

7

1

10

188.96

0.3333

892.4613

0.2968

0

1 0

11

31

"3 3 0 0 0 0"

4

2

"InChI=1S/C18H16N6O6S/c1-9-6-24(18(27)21-16(9)25)13-5-10(22-23-19)11(30-13)7-28-17(26)14-15(29-8-20-14)12-3-2-4-31-12/h2-4,6,8,10-11,13H,5,7H2,1H3,(H,21,25,27)/t10-,11+,13+/m0/s1"

"InChIKey=BKHNQOSRRHQDIL-DMDPSCGWSA-N"

"FC011114AEBF4C25"

0

null

1

"azo_A(324)"

"0 0 0 0 0 0"

-0.441

null

575

"abnormal_valence 100 ester 35 N=N 200 N#N 200 unfavorable_heavy_atom_count 40"

"D8A26B37E66E931E"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH3:19][C:20]4=[CH:21][N:22]([C@H:23]3[CH2:25][C@H:26]([N:28]=[N:29]#[N:30])[C@@H:31]([CH2:33]O)[O:35]3)[C:36](=[O:37])[NH:38][C:39]4=[O:40]>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:33][C@@H:31]4[C@H:26]([CH2:25][C@H:23]([N:22]3[CH:21]=[C:20]([CH3:19])[C:39]([NH:38][C:36]3=[O:37])=[O:40])[O:35]4)[N:28]=[N:29]#[N:30]"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C18H16N6O6S/c1-9-6-24(18(27)21-16(9)25)13-5-10(22-23-19)11(30-13)7-28-17(26)14-15(29-8-20-14)12-3-2-4-31-12/h2-4,6,8,10-11,13H,5,7H2,1H3,(H,21,25,27)/t10-,11+,13+/m0/s1/d+"

"Long-RInChIKey=SA-FUHFF-HBOMLICNUCNMMY-XLPZGREQSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--BKHNQOSRRHQDIL-DMDPSCGWSA-N"

"Short-RInChIKey=SA-FUHFF-MDOUMEAWTW-BKHNQOSRRH-UHFFFADPSC-NJXXA-NQUWU-NUHFF-ZZZ"

"Web-RInChIKey=IIDNQGIIAFRQLEUPJ-NULJCUPZXPWVASA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"1D6E80EFF31C7913"

"CC2=CN([C@H]1C[C@H](N=[N]#N)[C@@H](CO)O1)C(=O)NC2=O"

ENAMINE2019Q4

"EN300-52518"

"InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1"

"InChIKey=HBOMLICNUCNMMY-XLPZGREQSA-N"

0

"www.enaminestore.com/catalog/EN300-52518"

304

plus

23,275

"BDF221649787495D_1713870128ECC183_6031_UN"

"BDF221649787495D"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCOCCOCCOCCN=[N]#N"

"C16H20N4O6S"

396.4172

15

0

10

158.01

0.5

533.4938

0.1909

0

1 0

10

27

"0 0 0 0 0 0"

2

0

"InChI=1S/C16H20N4O6S/c17-20-19-3-4-22-5-6-23-7-8-24-9-10-25-16(21)14-15(26-12-18-14)13-2-1-11-27-13/h1-2,11-12H,3-10H2"

"InChIKey=VXXOJVRCAWKUDX-UHFFFAOYSA-N"

"BDF221649787495D"

0

null

1

"azo_A(324)"

"0 0 0 0 0 0"

-0.484

null

648

"abnormal_valence 100 ester 35 N=N 200 N#N 200 unfavorable_heavy_atom_count 13.3333 crown_2_2 100"

"D9EF8B900FC4A671"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH2:20]([CH2:21][O:22][CH2:23][CH2:24][O:25][CH2:26][CH2:27][O:28][CH2:29][CH2:30][N:31]=[N:32]#[N:33])O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:20][CH2:21][O:22][CH2:23][CH2:24][O:25][CH2:26][CH2:27][O:28][CH2:29][CH2:30][N:31]=[N:32]#[N:33]"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C16H20N4O6S/c17-20-19-3-4-22-5-6-23-7-8-24-9-10-25-16(21)14-15(26-12-18-14)13-2-1-11-27-13/h1-2,11-12H,3-10H2<>C8H17N3O4/c9-11-10-1-3-13-5-7-15-8-6-14-4-2-12/h12H,1-8H2!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)/d-"

"Long-RInChIKey=SA-BUHFF-VXXOJVRCAWKUDX-UHFFFAOYSA-N--MBQYGQMGPFNSAP-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N"

"Short-RInChIKey=SA-BUHFF-VXXOJVRCAW-WWMJNFNKVF-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=UZUGQMLJHIWQGJAKW-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"CDD1612B0273808A"

"OCCOCCOCCOCCN=[N]#N"

ENAMINE2019Q4

"EN300-244444"

"InChI=1S/C8H17N3O4/c9-11-10-1-3-13-5-7-15-8-6-14-4-2-12/h12H,1-8H2"

"InChIKey=MBQYGQMGPFNSAP-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-244444"

304

plus

23,279

"1D981C10A66B7F44_43AF5EDB85D0E1A3_6031_UN"

"1D981C10A66B7F44"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(COCCN3CC4=CC=CC=C4)C=C"

"C22H22N2O4S"

410.4868

8

0

7

93.04

0.2727

571.0155

0.3908

0.3333

2 0

7

29

"1 0 1 0 0 0"

4

3

1

"InChI=1S/C22H22N2O4S/c1-2-22(14-26-11-10-24(22)13-17-7-4-3-5-8-17)15-27-21(25)19-20(28-16-23-19)18-9-6-12-29-18/h2-9,12,16H,1,10-11,13-15H2"

"InChIKey=AZXAPTYREBSDEP-UHFFFAOYSA-N"

"1D981C10A66B7F44"

0

null

0

""

"0 0 0 0 0 0"

2.658

null

112

"plus 50 ester 35 unfavorable_heavy_atom_count 26.6667"

"F13ECDF5920C3E55"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH2:20]([C:21]3([CH2:22][O:23][CH2:24][CH2:25][N:26]3[CH2:27][C:28]4=[CH:29][CH:30]=[CH:31][CH:32]=[CH:33]4)[CH:34]=[CH2:35])O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:20][C:21]3([CH2:22][O:23][CH2:24][CH2:25][N:26]3[CH2:27][C:28]4=[CH:29][CH:30]=[CH:31][CH:32]=[CH:33]4)[CH:34]=[CH2:35]"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C14H19NO2/c1-2-14(11-16)12-17-9-8-15(14)10-13-6-4-3-5-7-13/h2-7,16H,1,8-12H2!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C22H22N2O4S/c1-2-22(14-26-11-10-24(22)13-17-7-4-3-5-8-17)15-27-21(25)19-20(28-16-23-19)18-9-6-12-29-18/h2-9,12,16H,1,10-11,13-15H2/d+"

"Long-RInChIKey=SA-FUHFF-FNJJYRPBOUQLIX-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--AZXAPTYREBSDEP-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-JTAQTAQFQA-AZXAPTYREB-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=LSVIDMDGLSSKIKBHW-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"996DB8F1AF4FA0AA"

"OCC1(COCCN1CC2=CC=CC=C2)C=C"

ENAMINE2019Q4

"EN300-7461569"

"InChI=1S/C14H19NO2/c1-2-14(11-16)12-17-9-8-15(14)10-13-6-4-3-5-7-13/h2-7,16H,1,8-12H2"

"InChIKey=FNJJYRPBOUQLIX-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-7461569"

304

plus

23,291

"14CDCEC81DBDE13E_2E8BE3A905279572_6031_UN"

"14CDCEC81DBDE13E"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(CC(F)(F)C3)C4=CC(=CC(=C4)Cl)Cl"

"C19H13Cl2F2NO3S"

444.2794

6

0

7

80.57

0.2632

581.526

0.5104

0.3333

1 0

7

28

"0 0 0 0 0 0"

4

3

1

"InChI=1S/C19H13Cl2F2NO3S/c20-12-4-11(5-13(21)6-12)18(7-19(22,23)8-18)9-26-17(25)15-16(27-10-24-15)14-2-1-3-28-14/h1-6,10H,7-9H2"

"InChIKey=BTLDUSMKNDHCKR-UHFFFAOYSA-N"

"14CDCEC81DBDE13E"

1

null

0

""

"0 0 0 0 0 0"

5.237

null

55

"ester 35 unfavorable_heavy_atom_count 20"

"0E20FC727CB8AE1D"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH2:20]([C:21]3([CH2:22][C:23]([F:24])([F:25])[CH2:26]3)[C:27]4=[CH:28][C:29](=[CH:30][C:31](=[CH:32]4)[Cl:33])[Cl:34])O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:20][C:21]3([CH2:22][C:23]([F:24])([F:25])[CH2:26]3)[C:27]4=[CH:28][C:29](=[CH:30][C:31](=[CH:32]4)[Cl:33])[Cl:34]"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C11H10Cl2F2O/c12-8-1-7(2-9(13)3-8)10(6-16)4-11(14,15)5-10/h1-3,16H,4-6H2!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C19H13Cl2F2NO3S/c20-12-4-11(5-13(21)6-12)18(7-19(22,23)8-18)9-26-17(25)15-16(27-10-24-15)14-2-1-3-28-14/h1-6,10H,7-9H2/d+"

"Long-RInChIKey=SA-FUHFF-BRYWARMTXNVMRT-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--BTLDUSMKNDHCKR-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-NYPMNSCMED-BTLDUSMKND-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=HROIROYFQOLUHZYYM-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"F44905832FB8D47B"

"OCC1(CC(F)(F)C1)C2=CC(=CC(=C2)Cl)Cl"

ENAMINE2019Q4

"EN300-7438879"

"InChI=1S/C11H10Cl2F2O/c12-8-1-7(2-9(13)3-8)10(6-16)4-11(14,15)5-10/h1-3,16H,4-6H2"

"InChIKey=BRYWARMTXNVMRT-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-7438879"

304

plus

23,292

"FC19734FE4B012B3_9277E0804A06EF75_6031_UN"

"FC19734FE4B012B3"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC(=CC(=C3)C4CCCCC4)C(F)(F)F"

"C22H20F3NO3S"

435.4601

6

0

8

80.57

0.3636

584.4653

0.4568

0.3333

1 0

8

30

"0 0 0 0 0 0"

4

3

1

"InChI=1S/C22H20F3NO3S/c23-22(24,25)17-10-14(9-16(11-17)15-5-2-1-3-6-15)12-28-21(27)19-20(29-13-26-19)18-7-4-8-30-18/h4,7-11,13,15H,1-3,5-6,12H2"

"InChIKey=HVOCRPNGSCXRAR-UHFFFAOYSA-N"

"FC19734FE4B012B3"

1

null

0

""

"0 0 0 0 0 0"

6.497

null

68

"ester 35 unfavorable_heavy_atom_count 33.3333"

"D48A0C3F06CD9426"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH2:20]([C:21]3=[CH:22][C:23](=[CH:24][C:25](=[CH:26]3)[CH:27]4[CH2:28][CH2:29][CH2:30][CH2:31][CH2:32]4)[C:33]([F:34])([F:35])[F:36])O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:20][C:21]3=[CH:22][C:23](=[CH:24][C:25](=[CH:26]3)[CH:27]4[CH2:28][CH2:29][CH2:30][CH2:31][CH2:32]4)[C:33]([F:34])([F:35])[F:36]"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C14H17F3O/c15-14(16,17)13-7-10(9-18)6-12(8-13)11-4-2-1-3-5-11/h6-8,11,18H,1-5,9H2!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C22H20F3NO3S/c23-22(24,25)17-10-14(9-16(11-17)15-5-2-1-3-6-15)12-28-21(27)19-20(29-13-26-19)18-7-4-8-30-18/h4,7-11,13,15H,1-3,5-6,12H2/d+"

"Long-RInChIKey=SA-FUHFF-AHYKNEJEYUHKAN-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--HVOCRPNGSCXRAR-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-BSXWOTXNFJ-HVOCRPNGSC-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=ZVRCLWXTVJFHJXNQF-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"48B506AA6099AE7C"

"OCC1=CC(=CC(=C1)C2CCCCC2)C(F)(F)F"

ENAMINE2019Q4

"EN300-7440952"

"InChI=1S/C14H17F3O/c15-14(16,17)13-7-10(9-18)6-12(8-13)11-4-2-1-3-5-11/h6-8,11,18H,1-5,9H2"

"InChIKey=AHYKNEJEYUHKAN-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-7440952"

304

plus

23,306

"01F2153ED5781778_5D47FD4328152261_6031_UN"

"01F2153ED5781778"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC=C(C=C3)C4=CC(=C(C=C4)Cl)Cl"

"C21H13Cl2NO3S"

430.3046

6

0

5

80.57

0.0476

531.7801

0.4115

0.5

1 0

5

28

"0 0 0 0 0 0"

4

0

"InChI=1S/C21H13Cl2NO3S/c22-16-8-7-15(10-17(16)23)14-5-3-13(4-6-14)11-26-21(25)19-20(27-12-24-19)18-2-1-9-28-18/h1-10,12H,11H2"

"InChIKey=DQSAMOVVDMLXKB-UHFFFAOYSA-N"

"01F2153ED5781778"

1

null

0

""

"0 0 0 0 0 0"

5.984

null

55

"ester 35 unfavorable_heavy_atom_count 20"

"BD47AE7D05CA1920"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH2:20]([C:21]3=[CH:22][CH:23]=[C:24]([CH:25]=[CH:26]3)[C:27]4=[CH:28][C:29](=[C:30]([CH:31]=[CH:32]4)[Cl:33])[Cl:34])O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:20][C:21]3=[CH:22][CH:23]=[C:24]([CH:25]=[CH:26]3)[C:27]4=[CH:28][C:29](=[C:30]([CH:31]=[CH:32]4)[Cl:33])[Cl:34]"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C13H10Cl2O/c14-12-6-5-11(7-13(12)15)10-3-1-9(8-16)2-4-10/h1-7,16H,8H2!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C21H13Cl2NO3S/c22-16-8-7-15(10-17(16)23)14-5-3-13(4-6-14)11-26-21(25)19-20(27-12-24-19)18-2-1-9-28-18/h1-10,12H,11H2/d+"

"Long-RInChIKey=SA-FUHFF-JMCWXVYUUPIKIM-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--DQSAMOVVDMLXKB-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-JHIIEYAALN-DQSAMOVVDM-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=ABCBZNZZGYTYIGVXE-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"87851B69028A6368"

"OCC1=CC=C(C=C1)C2=CC(=C(C=C2)Cl)Cl"

ENAMINE2019Q4

"EN300-7463683"

"InChI=1S/C13H10Cl2O/c14-12-6-5-11(7-13(12)15)10-3-1-9(8-16)2-4-10/h1-7,16H,8H2"

"InChIKey=JMCWXVYUUPIKIM-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-7463683"

304

plus

23,311

"6475BAF70D766AC6_34CBF7E838BE40A6_6031_UN"

"6475BAF70D766AC6"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CCN(CC3)CCOCC4=CC=CC=C4"

"C23H26N2O4S"

426.5294

10

0

7

93.04

0.3913

523.3325

0.4716

0.3333

2 0

7

30

"0 0 0 0 0 0"

4

3

1

"InChI=1S/C23H26N2O4S/c26-23(21-22(29-17-24-21)20-7-4-14-30-20)28-16-19-8-10-25(11-9-19)12-13-27-15-18-5-2-1-3-6-18/h1-7,14,17,19H,8-13,15-16H2"

"InChIKey=YXHQSPVWBBKVGC-UHFFFAOYSA-N"

"6475BAF70D766AC6"

0

null

0

""

"0 0 0 0 0 0"

3.201

null

118

"plus 50 ester 35 unfavorable_heavy_atom_count 33.3333"

"F841040C44A52A54"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH2:20]([CH:21]3[CH2:22][CH2:23][N:24]([CH2:25][CH2:26]3)[CH2:27][CH2:28][O:29][CH2:30][C:31]4=[CH:32][CH:33]=[CH:34][CH:35]=[CH:36]4)O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:20][CH:21]3[CH2:22][CH2:23][N:24]([CH2:25][CH2:26]3)[CH2:27][CH2:28][O:29][CH2:30][C:31]4=[CH:32][CH:33]=[CH:34][CH:35]=[CH:36]4"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C15H23NO2/c17-12-14-6-8-16(9-7-14)10-11-18-13-15-4-2-1-3-5-15/h1-5,14,17H,6-13H2!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C23H26N2O4S/c26-23(21-22(29-17-24-21)20-7-4-14-30-20)28-16-19-8-10-25(11-9-19)12-13-27-15-18-5-2-1-3-6-18/h1-7,14,17,19H,8-13,15-16H2/d+"

"Long-RInChIKey=SA-FUHFF-OYRMREQKFSTOHG-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--YXHQSPVWBBKVGC-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-IBIXBTXTOF-YXHQSPVWBB-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=HFVSDJCLVVTORMMOR-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"EE0911C2122101AF"

"OCC1CCN(CC1)CCOCC2=CC=CC=C2"

ENAMINE2019Q4

"EN300-7441287"

"InChI=1S/C15H23NO2/c17-12-14-6-8-16(9-7-14)10-11-18-13-15-4-2-1-3-5-15/h1-5,14,17H,6-13H2"

"InChIKey=OYRMREQKFSTOHG-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-7441287"

304

plus

23,316

"979918D4AED6BD09_54234616AB4F4F98_6031_UN"

"979918D4AED6BD09"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(C(=CC=C3)C4CCCCC4)C(F)(F)F"

"C22H20F3NO3S"

435.4601

6

0

8

80.57

0.3636

584.4653

0.4568

0.3333

1 0

8

30

"0 0 0 0 0 0"

4

3

1

"InChI=1S/C22H20F3NO3S/c23-22(24,25)18-15(8-4-9-16(18)14-6-2-1-3-7-14)12-28-21(27)19-20(29-13-26-19)17-10-5-11-30-17/h4-5,8-11,13-14H,1-3,6-7,12H2"

"InChIKey=DSDFHTROOLRVMA-UHFFFAOYSA-N"

"979918D4AED6BD09"

1

null

0

""

"0 0 0 0 0 0"

6.497

null

68

"ester 35 unfavorable_heavy_atom_count 33.3333"

"F622EF7FEDC46B15"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH2:20]([C:21]3=[C:22]([C:23](=[CH:24][CH:25]=[CH:26]3)[CH:27]4[CH2:28][CH2:29][CH2:30][CH2:31][CH2:32]4)[C:33]([F:34])([F:35])[F:36])O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:20][C:21]3=[C:22]([C:23](=[CH:24][CH:25]=[CH:26]3)[CH:27]4[CH2:28][CH2:29][CH2:30][CH2:31][CH2:32]4)[C:33]([F:34])([F:35])[F:36]"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C14H17F3O/c15-14(16,17)13-11(9-18)7-4-8-12(13)10-5-2-1-3-6-10/h4,7-8,10,18H,1-3,5-6,9H2!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C22H20F3NO3S/c23-22(24,25)18-15(8-4-9-16(18)14-6-2-1-3-7-14)12-28-21(27)19-20(29-13-26-19)17-10-5-11-30-17/h4-5,8-11,13-14H,1-3,6-7,12H2/d+"

"Long-RInChIKey=SA-FUHFF-UKLBIXGMAJEJRZ-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--DSDFHTROOLRVMA-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-HUOGLNYFSP-DSDFHTROOL-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=RNDFYNJJQAUOIFRAO-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"8EE1A03C81D00E91"

"OCC1=C(C(=CC=C1)C2CCCCC2)C(F)(F)F"

ENAMINE2019Q4

"EN300-7441984"

"InChI=1S/C14H17F3O/c15-14(16,17)13-11(9-18)7-4-8-12(13)10-5-2-1-3-6-10/h4,7-8,10,18H,1-3,5-6,9H2"

"InChIKey=UKLBIXGMAJEJRZ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-7441984"

304

plus

23,325

"CCE8AB6F9BE340D1_965CEC470AC1D881_6031_UN"

"CCE8AB6F9BE340D1"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(N)C3=CC(=C(C=C3)F)C(F)(F)F"

"C17H12F4N2O3S"

400.347

6

1

10

106.59

0.1765

524.8972

0.6558

0.3333

2 0

10

27

"1 0 1 0 0 0"

3

0

"InChI=1S/C17H12F4N2O3S/c18-11-4-3-9(6-10(11)17(19,20)21)12(22)7-25-16(24)14-15(26-8-23-14)13-2-1-5-27-13/h1-6,8,12H,7,22H2"

"InChIKey=IDGUCNXWNMGHDT-UHFFFAOYSA-N"

"CCE8AB6F9BE340D1"

0

null

0

""

"0 0 0 0 0 0"

3.213

null

98

"plus 50 ester 35 unfavorable_heavy_atom_count 13.3333"

"1F1B75307A0EB245"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[NH2:19][CH:20]([CH2:21]O)[C:23]3=[CH:24][C:25](=[C:26]([CH:27]=[CH:28]3)[F:29])[C:30]([F:31])([F:32])[F:33]>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:21][CH:20]([NH2:19])[C:23]3=[CH:24][C:25](=[C:26]([CH:27]=[CH:28]3)[F:29])[C:30]([F:31])([F:32])[F:33]"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C17H12F4N2O3S/c18-11-4-3-9(6-10(11)17(19,20)21)12(22)7-25-16(24)14-15(26-8-23-14)13-2-1-5-27-13/h1-6,8,12H,7,22H2<>C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)!C9H9F4NO/c10-7-2-1-5(8(14)4-15)3-6(7)9(11,12)13/h1-3,8,15H,4,14H2/d-"

"Long-RInChIKey=SA-BUHFF-IDGUCNXWNMGHDT-UHFFFAOYSA-N--HGWVMBOMOHQWDO-UHFFFAOYSA-N-UJJZTXPJTZTQQM-UHFFFAOYSA-N"

"Short-RInChIKey=SA-BUHFF-IDGUCNXWNM-GYNNOPRQWS-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=NUMOYDVMPDDHFSRZA-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"4C9E0A6D205E9988"

"NC(CO)C1=CC(=C(C=C1)F)C(F)(F)F"

ENAMINE2019Q4

"EN300-7423128"

"InChI=1S/C9H9F4NO/c10-7-2-1-5(8(14)4-15)3-6(7)9(11,12)13/h1-3,8,15H,4,14H2"

"InChIKey=UJJZTXPJTZTQQM-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-7423128"

304

plus

23,333

"FAE40B0ABAA55FB7_13506E23C194758A_6031_UN"

"FAE40B0ABAA55FB7"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCNC3=C(OC)C=C(C=C3)[N](=O)=O"

"C17H15N3O6S"

389.382

8

1

9

147.65

0.1765

561.3622

0.6101

0.3333

2 0

9

27

"0 0 0 0 0 0"

3

0

"InChI=1S/C17H15N3O6S/c1-24-13-9-11(20(22)23)4-5-12(13)18-6-7-25-17(21)15-16(26-10-19-15)14-3-2-8-27-14/h2-5,8-10,18H,6-7H2,1H3"

"InChIKey=BDZYWWHZOOSOFQ-UHFFFAOYSA-N"

"FAE40B0ABAA55FB7"

0

null

0

""

"0 0 0 0 0 0"

2.355

null

468

"plus 50 abnormal_valence 100 ester 35 aniline_h_ewd 10 unfavorable_heavy_atom_count 13.3333 nitro 60 nitro_phenol_or_aniline 100"

"CD30F06D69BD95C9"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH3:19][O:20][C:21]3=[C:22]([CH:23]=[CH:24][C:25](=[CH:26]3)[N:27](=[O:28])=[O:29])[NH:30][CH2:31][CH2:32]O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:32][CH2:31][NH:30][C:22]3=[C:21]([O:20][CH3:19])[CH:26]=[C:25]([CH:24]=[CH:23]3)[N:27](=[O:28])=[O:29]"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C17H15N3O6S/c1-24-13-9-11(20(22)23)4-5-12(13)18-6-7-25-17(21)15-16(26-10-19-15)14-3-2-8-27-14/h2-5,8-10,18H,6-7H2,1H3<>C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)!C9H12N2O4/c1-15-9-6-7(11(13)14)2-3-8(9)10-4-5-12/h2-3,6,10,12H,4-5H2,1H3/d-"

"Long-RInChIKey=SA-BUHFF-BDZYWWHZOOSOFQ-UHFFFAOYSA-N--HGWVMBOMOHQWDO-UHFFFAOYSA-N-DZFVBIGUJAYIFJ-UHFFFAOYSA-N"

"Short-RInChIKey=SA-BUHFF-BDZYWWHZOO-GMGYIICXQK-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=RCHLOGJOQUZFPJSUV-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"C9928809EB0B3483"

"COC1=C(C=CC(=C1)[N](=O)=O)NCCO"

ENAMINE2019Q4

"EN300-7442767"

"InChI=1S/C9H12N2O4/c1-15-9-6-7(11(13)14)2-3-8(9)10-4-5-12/h2-3,6,10,12H,4-5H2,1H3"

"InChIKey=DZFVBIGUJAYIFJ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-7442767"

304

plus

23,336

"C9EE0E0A25EDCF2D_E68EF1EC551DDBAF_6031_UN"

"C9EE0E0A25EDCF2D"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(C=CC(=C3)C4CCCCC4)C(F)(F)F"

"C22H20F3NO3S"

435.4601

6

0

8

80.57

0.3636

584.4653

0.4568

0.3333

1 0

8

30

"0 0 0 0 0 0"

4

3

1

"InChI=1S/C22H20F3NO3S/c23-22(24,25)17-9-8-15(14-5-2-1-3-6-14)11-16(17)12-28-21(27)19-20(29-13-26-19)18-7-4-10-30-18/h4,7-11,13-14H,1-3,5-6,12H2"

"InChIKey=NHKIJVUEEQZUCJ-UHFFFAOYSA-N"

"C9EE0E0A25EDCF2D"

1

null

0

""

"0 0 0 0 0 0"

6.497

null

68

"ester 35 unfavorable_heavy_atom_count 33.3333"

"EAA5DBF03D8C8BE8"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH2:20]([C:21]3=[C:22]([CH:23]=[CH:24][C:25](=[CH:26]3)[CH:27]4[CH2:28][CH2:29][CH2:30][CH2:31][CH2:32]4)[C:33]([F:34])([F:35])[F:36])O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:20][C:21]3=[C:22]([CH:23]=[CH:24][C:25](=[CH:26]3)[CH:27]4[CH2:28][CH2:29][CH2:30][CH2:31][CH2:32]4)[C:33]([F:34])([F:35])[F:36]"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C14H17F3O/c15-14(16,17)13-7-6-11(8-12(13)9-18)10-4-2-1-3-5-10/h6-8,10,18H,1-5,9H2!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C22H20F3NO3S/c23-22(24,25)17-9-8-15(14-5-2-1-3-6-14)11-16(17)12-28-21(27)19-20(29-13-26-19)18-7-4-10-30-18/h4,7-11,13-14H,1-3,5-6,12H2/d+"

"Long-RInChIKey=SA-FUHFF-WZVCUFHLJCBAGV-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--NHKIJVUEEQZUCJ-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-MPYNQAZCYM-NHKIJVUEEQ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=CSVONKDBZIQDKBUWP-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"3C4C17C67F829AA6"

"OCC1=C(C=CC(=C1)C2CCCCC2)C(F)(F)F"

ENAMINE2019Q4

"EN300-7441801"

"InChI=1S/C14H17F3O/c15-14(16,17)13-7-6-11(8-12(13)9-18)10-4-2-1-3-5-10/h6-8,10,18H,1-5,9H2"

"InChIKey=WZVCUFHLJCBAGV-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-7441801"

304

plus

23,338

"BF3807E6819C6E03_D4B67C885B86DCC8_6031_UN"

"BF3807E6819C6E03"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCN(CCN)CC3=CC(=CC=C3)Cl"

"C19H20ClN3O3S"

405.8983

10

1

7

109.83

0.2632

473.4808

0.5339

0.3333

3 0

7

27

"0 0 0 0 0 0"

3

0

"InChI=1S/C19H20ClN3O3S/c20-15-4-1-3-14(11-15)12-23(7-6-21)8-9-25-19(24)17-18(26-13-22-17)16-5-2-10-27-16/h1-5,10-11,13H,6-9,12,21H2"

"InChIKey=CLSJKONJONFAOD-UHFFFAOYSA-N"

"BF3807E6819C6E03"

0

null

0

""

"0 0 0 0 0 0"

2.499

null

148

"plus 100 ester 35 unfavorable_heavy_atom_count 13.3333"

"558CE68AB17C019F"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[NH2:19][CH2:20][CH2:21][N:22]([CH2:23][CH2:24]O)[CH2:26][C:27]3=[CH:28][C:29](=[CH:30][CH:31]=[CH:32]3)[Cl:33]>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:24][CH2:23][N:22]([CH2:21][CH2:20][NH2:19])[CH2:26][C:27]3=[CH:28][C:29](=[CH:30][CH:31]=[CH:32]3)[Cl:33]"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C11H17ClN2O/c12-11-3-1-2-10(8-11)9-14(5-4-13)6-7-15/h1-3,8,15H,4-7,9,13H2!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C19H20ClN3O3S/c20-15-4-1-3-14(11-15)12-23(7-6-21)8-9-25-19(24)17-18(26-13-22-17)16-5-2-10-27-16/h1-5,10-11,13H,6-9,12,21H2/d+"

"Long-RInChIKey=SA-FUHFF-RWEOLEBVDULIPD-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--CLSJKONJONFAOD-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-YZUUNCOOHG-CLSJKONJON-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=XOSCFEAJSXQVQUGMZ-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"0E749AA271199DC1"

"NCCN(CCO)CC1=CC(=CC=C1)Cl"

ENAMINE2019Q4

"EN300-7444641"

"InChI=1S/C11H17ClN2O/c12-11-3-1-2-10(8-11)9-14(5-4-13)6-7-15/h1-3,8,15H,4-7,9,13H2"

"InChIKey=RWEOLEBVDULIPD-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-7444641"

304

plus

23,356

"5AC3B924FDD4F0AD_FE11EB212A48B0A1_6031_UN"

"5AC3B924FDD4F0AD"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCOCCOCCO[Si](C(C)(C)C)(C)C"

"C20H31NO6SSi"

441.614

14

0

8

108.26

0.6

501.8533

null

0

1 0

8

29

"0 0 0 0 0 0"

2

0

"InChI=1S/C20H31NO6SSi/c1-20(2,3)29(4,5)27-13-11-24-9-8-23-10-12-25-19(22)17-18(26-15-21-17)16-7-6-14-28-16/h6-7,14-15H,8-13H2,1-5H3"

"InChIKey=XSRWCFWOOSLFEY-UHFFFAOYSA-N"

"5AC3B924FDD4F0AD"

null

0

""

"0 0 0 0 0 0"

null

362

"ester 35 non_allowed_atom 100 unfavorable_heavy_atom_count 26.6667 non_allowed_atom_in_main_fragment 100 crown_2_2 100"

"972D32D1A3C2A3F5"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH3:19][C:20]([CH3:21])([CH3:22])[Si:23]([CH3:24])([CH3:25])[O:26][CH2:27][CH2:28][O:29][CH2:30][CH2:31][O:32][CH2:33][CH2:34]O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:34][CH2:33][O:32][CH2:31][CH2:30][O:29][CH2:28][CH2:27][O:26][Si:23]([C:20]([CH3:19])([CH3:21])[CH3:22])([CH3:24])[CH3:25]"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C12H28O4Si/c1-12(2,3)17(4,5)16-11-10-15-9-8-14-7-6-13/h13H,6-11H2,1-5H3!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C20H31NO6SSi/c1-20(2,3)29(4,5)27-13-11-24-9-8-23-10-12-25-19(22)17-18(26-15-21-17)16-7-6-14-28-16/h6-7,14-15H,8-13H2,1-5H3/d+"

"Long-RInChIKey=SA-FUHFF-JDGGOIGZHUWNHX-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--XSRWCFWOOSLFEY-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-TUMLJINUQL-XSRWCFWOOS-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=OGCYJZYVYMINNJZDN-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"24D30D0B00D7F1A8"

"CC(C)(C)[Si](C)(C)OCCOCCOCCO"

ENAMINE2019Q4

"EN300-263879"

"InChI=1S/C12H28O4Si/c1-12(2,3)17(4,5)16-11-10-15-9-8-14-7-6-13/h13H,6-11H2,1-5H3"

"InChIKey=JDGGOIGZHUWNHX-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-263879"

304

plus

23,358

"719291FAD50F64CC_C5158B63D1F8DE3C_6031_UN"

"719291FAD50F64CC"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3N(CCN(C)C3)CC4=CC=CC=C4"

"C21H23N3O3S"

397.491

7

0

7

87.05

0.3333

517.1243

0.5799

0.3333

3 0

7

28

"1 0 1 0 0 0"

4

3

1

"InChI=1S/C21H23N3O3S/c1-23-9-10-24(12-16-6-3-2-4-7-16)17(13-23)14-26-21(25)19-20(27-15-22-19)18-8-5-11-28-18/h2-8,11,15,17H,9-10,12-14H2,1H3"

"InChIKey=IXWRRBXKGAJRBF-UHFFFAOYSA-N"

"719291FAD50F64CC"

0

null

0

""

"0 0 0 0 0 0"

2.333

null

155

"plus 100 ester 35 unfavorable_heavy_atom_count 20"

"4C61512CF7CC2F49"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH3:19][N:20]4[CH2:21][CH2:22][N:23]([CH2:24][C:25]3=[CH:26][CH:27]=[CH:28][CH:29]=[CH:30]3)[CH:31]([CH2:32]O)[CH2:34]4>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:32][CH:31]3[N:23]([CH2:22][CH2:21][N:20]([CH3:19])[CH2:34]3)[CH2:24][C:25]4=[CH:26][CH:27]=[CH:28][CH:29]=[CH:30]4"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C13H20N2O/c1-14-7-8-15(13(10-14)11-16)9-12-5-3-2-4-6-12/h2-6,13,16H,7-11H2,1H3!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C21H23N3O3S/c1-23-9-10-24(12-16-6-3-2-4-7-16)17(13-23)14-26-21(25)19-20(27-15-22-19)18-8-5-11-28-18/h2-8,11,15,17H,9-10,12-14H2,1H3/d+"

"Long-RInChIKey=SA-FUHFF-JFTRITAAICMOTB-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--IXWRRBXKGAJRBF-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-NFXQMKNGNM-IXWRRBXKGA-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=NNZFDIUBWVJDHWGZI-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"1FD76D49FB679F35"

"CN2CCN(CC1=CC=CC=C1)C(CO)C2"

ENAMINE2019Q4

"EN300-5118091"

"InChI=1S/C13H20N2O/c1-14-7-8-15(13(10-14)11-16)9-12-5-3-2-4-6-12/h2-6,13,16H,7-11H2,1H3"

"InChIKey=JFTRITAAICMOTB-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-5118091"

304

plus

23,408

"45F9110DBE48BED0_7D18F83D0CE29E83_6031_UN"

"45F9110DBE48BED0"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=N[N](C=C3)C4=CC=C(C=C4)C(F)(F)F"

"C19H12F3N3O3S"

419.3773

6

0

9

98.39

0.1053

574.638

0.4891

0.25

2 0

9

29

"0 0 0 0 0 0"

4

0

"InChI=1S/C19H12F3N3O3S/c20-19(21,22)12-3-5-14(6-4-12)25-8-7-13(24-25)10-27-18(26)16-17(28-11-23-16)15-2-1-9-29-15/h1-9,11H,10H2"

"InChIKey=HWFQQKCWCAIMAO-UHFFFAOYSA-N"

"45F9110DBE48BED0"

0

null

0

""

"0 0 0 0 0 0"

3.784

null

112

"plus 50 ester 35 unfavorable_heavy_atom_count 26.6667"

"EDD5B44CE0E7C645"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH2:20]([C:21]3=[N:22][N:23]([CH:24]=[CH:25]3)[C:26]4=[CH:27][CH:28]=[C:29]([CH:30]=[CH:31]4)[C:32]([F:33])([F:34])[F:35])O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:20][C:21]3=[N:22][N:23]([CH:24]=[CH:25]3)[C:26]4=[CH:27][CH:28]=[C:29]([CH:30]=[CH:31]4)[C:32]([F:33])([F:34])[F:35]"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C11H9F3N2O/c12-11(13,14)8-1-3-10(4-2-8)16-6-5-9(7-17)15-16/h1-6,17H,7H2!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C19H12F3N3O3S/c20-19(21,22)12-3-5-14(6-4-12)25-8-7-13(24-25)10-27-18(26)16-17(28-11-23-16)15-2-1-9-29-15/h1-9,11H,10H2/d+"

"Long-RInChIKey=SA-FUHFF-UWWGVXCFMYPERV-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--HWFQQKCWCAIMAO-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-ZHTFKEZTXB-HWFQQKCWCA-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=OBZYQTWVAFLTJMNUA-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"A7DA1E17267DDF8A"

"OCC1=N[N](C=C1)C2=CC=C(C=C2)C(F)(F)F"

ENAMINE2019Q4

"EN300-7448191"

"InChI=1S/C11H9F3N2O/c12-11(13,14)8-1-3-10(4-2-8)16-6-5-9(7-17)15-16/h1-6,17H,7H2"

"InChIKey=UWWGVXCFMYPERV-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-7448191"

304

plus

23,409

"9F788563EF0F277E_81868BB64CC74A82_6031_UN"

"9F788563EF0F277E"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCC3=C([N+](=CS3)CC(OCC)=O)C"

"C18H19N2O5S2"

407.4785

10

0

8

138.99

0.3333

523.9805

null

0

1 0

8

27

"0 0 0 0 0 0"

3

0

"InChI=1S/C18H19N2O5S2/c1-3-23-15(21)9-20-11-27-13(12(20)2)6-7-24-18(22)16-17(25-10-19-16)14-5-4-8-26-14/h4-5,8,10-11H,3,6-7,9H2,1-2H3/q+1"

"InChIKey=TUSYIANSJGSYCC-UHFFFAOYSA-N"

"9F788563EF0F277E"

null

0

""

"0 0 0 0 0 0"

null

253

"unsat_n_plus 70 ester 70 quaternary_aryl 100 unfavorable_heavy_atom_count 13.3333"

"7EEF02E325B208FF"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH3:19][CH2:20][O:21][C:22](=[O:23])[CH2:24][N+:25]3=[CH:26][S:27][C:28](=[C:29]3[CH3:30])[CH2:31][CH2:32]O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:32][CH2:31][C:28]3=[C:29]([N+:25](=[CH:26][S:27]3)[CH2:24][C:22]([O:21][CH2:20][CH3:19])=[O:23])[CH3:30]"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C10H16NO3S/c1-3-14-10(13)6-11-7-15-9(4-5-12)8(11)2/h7,12H,3-6H2,1-2H3/q+1!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C18H19N2O5S2/c1-3-23-15(21)9-20-11-27-13(12(20)2)6-7-24-18(22)16-17(25-10-19-16)14-5-4-8-26-14/h4-5,8,10-11H,3,6-7,9H2,1-2H3/q+1/d+"

"Long-RInChIKey=SA-FUHFF-NEMXBSPHBRLLKE-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--TUSYIANSJGSYCC-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-BRAAAROYRK-TUSYIANSJG-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=YVNLBUBRSVIWEHCEQ-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"5B446D9C66580B8B"

"CCOC(=O)C[N+]1=CSC(=C1C)CCO"

ENAMINE2019Q4

"EN300-7440820"

"InChI=1S/C10H16NO3S/c1-3-14-10(13)6-11-7-15-9(4-5-12)8(11)2/h7,12H,3-6H2,1-2H3/q+1"

"InChIKey=NEMXBSPHBRLLKE-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-7440820"

304

plus

23,428

"8A3CE66098AA7CEF_ADD0AB5AA8BA538D_6031_UN"

"8A3CE66098AA7CEF"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCCC(NCC3=CC=C(OC)C=C3)C"

"C21H24N2O4S"

400.4916

11

1

7

101.83

0.3333

473.3219

0.5082

0.3333

2 0

7

28

"1 0 1 0 0 0"

3

0

"InChI=1S/C21H24N2O4S/c1-15(22-13-16-7-9-17(25-2)10-8-16)5-3-11-26-21(24)19-20(27-14-23-19)18-6-4-12-28-18/h4,6-10,12,14-15,22H,3,5,11,13H2,1-2H3"

"InChIKey=QAWBHXXVWHBIFF-UHFFFAOYSA-N"

"8A3CE66098AA7CEF"

0

null

0

""

"0 0 0 0 0 0"

3.505

null

105

"plus 50 ester 35 unfavorable_heavy_atom_count 20"

"7352CF3733DD54A7"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH3:19][O:20][C:21]3=[CH:22][CH:23]=[C:24]([CH:25]=[CH:26]3)[CH2:27][NH:28][CH:29]([CH3:30])[CH2:31][CH2:32][CH2:33]O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:33][CH2:32][CH2:31][CH:29]([NH:28][CH2:27][C:24]3=[CH:23][CH:22]=[C:21]([O:20][CH3:19])[CH:26]=[CH:25]3)[CH3:30]"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C13H21NO2/c1-11(4-3-9-15)14-10-12-5-7-13(16-2)8-6-12/h5-8,11,14-15H,3-4,9-10H2,1-2H3!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C21H24N2O4S/c1-15(22-13-16-7-9-17(25-2)10-8-16)5-3-11-26-21(24)19-20(27-14-23-19)18-6-4-12-28-18/h4,6-10,12,14-15,22H,3,5,11,13H2,1-2H3/d+"

"Long-RInChIKey=SA-FUHFF-MICZGOMXMGCDCA-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--QAWBHXXVWHBIFF-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-MZSHRZNPNU-QAWBHXXVWH-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=CSEALDNHKFVRLMCYT-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"77124D7082251284"

"COC1=CC=C(C=C1)CNC(C)CCCO"

ENAMINE2019Q4

"EN300-333346"

"InChI=1S/C13H21NO2/c1-11(4-3-9-15)14-10-12-5-7-13(16-2)8-6-12/h5-8,11,14-15H,3-4,9-10H2,1-2H3"

"InChIKey=MICZGOMXMGCDCA-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-333346"

304

plus

23,434

"429BF2C99441FDBE_A39A1C18310F73FA_6031_UN"

"429BF2C99441FDBE"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(CC3=CC(=CC(=C3)OC)OC)CN"

"C20H22N2O5S"

402.4642

10

1

8

125.05

0.3

485.2165

0.5364

0.3333

2 0

8

28

"1 0 1 0 0 0"

3

0

"InChI=1S/C20H22N2O5S/c1-24-15-7-13(8-16(9-15)25-2)6-14(10-21)11-26-20(23)18-19(27-12-22-18)17-4-3-5-28-17/h3-5,7-9,12,14H,6,10-11,21H2,1-2H3"

"InChIKey=ANLYNIMXLOJFPU-UHFFFAOYSA-N"

"429BF2C99441FDBE"

0

null

0

""

"0 0 0 0 0 0"

2.244

null

105

"plus 50 ester 35 unfavorable_heavy_atom_count 20"

"4D5BF3163319110E"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH3:19][O:20][C:21]3=[CH:22][C:23](=[CH:24][C:25](=[CH:26]3)[CH2:27][CH:28]([CH2:29][NH2:30])[CH2:31]O)[O:33][CH3:34]>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:31][CH:28]([CH2:27][C:25]3=[CH:26][C:21](=[CH:22][C:23](=[CH:24]3)[O:33][CH3:34])[O:20][CH3:19])[CH2:29][NH2:30]"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C12H19NO3/c1-15-11-4-9(3-10(7-13)8-14)5-12(6-11)16-2/h4-6,10,14H,3,7-8,13H2,1-2H3!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C20H22N2O5S/c1-24-15-7-13(8-16(9-15)25-2)6-14(10-21)11-26-20(23)18-19(27-12-22-18)17-4-3-5-28-17/h3-5,7-9,12,14H,6,10-11,21H2,1-2H3/d+"

"Long-RInChIKey=SA-FUHFF-LZVNICOTZCXKSS-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--ANLYNIMXLOJFPU-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-PNXOHCMEYL-ANLYNIMXLO-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=WPQZRXVCFRPMIIVEA-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"7958FA321B9032F3"

"COC1=CC(=CC(=C1)CC(CN)CO)OC"

ENAMINE2019Q4

"EN300-98584"

"InChI=1S/C12H19NO3/c1-15-11-4-9(3-10(7-13)8-14)5-12(6-11)16-2/h4-6,10,14H,3,7-8,13H2,1-2H3"

"InChIKey=LZVNICOTZCXKSS-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-98584"

304

plus

23,439

"1074CF738995F4D5_DA992E15EF11FB01_6031_UN"

"1074CF738995F4D5"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCC3CCCCN3C(C4=C(N)C=C(C=C4)Cl)=O"

"C22H22ClN3O4S"

459.9465

7

1

7

126.9

0.3182

641.8773

0.4008

0.3333

2 0

7

31

"1 0 1 0 0 0"

4

3

1

"InChI=1S/C22H22ClN3O4S/c23-14-6-7-16(17(24)12-14)21(27)26-9-2-1-4-15(26)8-10-29-22(28)19-20(30-13-25-19)18-5-3-11-31-18/h3,5-7,11-13,15H,1-2,4,8-10,24H2"

"InChIKey=BWVKTMPUWPKPGI-UHFFFAOYSA-N"

"1074CF738995F4D5"

0

null

0

""

"0 0 0 0 0 0"

3.942

null

185

"plus 50 aniline_h_newd 50 ester 35 aniline_h_ewd 10 unfavorable_heavy_atom_count 40"

"F4E161E5F8742554"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[NH2:19][C:20]3=[C:21]([CH:22]=[CH:23][C:24](=[CH:25]3)[Cl:26])[C:27](=[O:28])[N:29]4[CH2:30][CH2:31][CH2:32][CH2:33][CH:34]4[CH2:35][CH2:36]O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:36][CH2:35][CH:34]3[CH2:33][CH2:32][CH2:31][CH2:30][N:29]3[C:27]([C:21]4=[C:20]([NH2:19])[CH:25]=[C:24]([CH:23]=[CH:22]4)[Cl:26])=[O:28]"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C14H19ClN2O2/c15-10-4-5-12(13(16)9-10)14(19)17-7-2-1-3-11(17)6-8-18/h4-5,9,11,18H,1-3,6-8,16H2!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C22H22ClN3O4S/c23-14-6-7-16(17(24)12-14)21(27)26-9-2-1-4-15(26)8-10-29-22(28)19-20(30-13-25-19)18-5-3-11-31-18/h3,5-7,11-13,15H,1-2,4,8-10,24H2/d+"

"Long-RInChIKey=SA-FUHFF-VFKLFZCRLFGJSF-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--BWVKTMPUWPKPGI-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-UVDHZGLCXY-BWVKTMPUWP-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=DTOJFMWMZUODOZFJL-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"005BC83FC58EBA08"

"NC1=C(C=CC(=C1)Cl)C(=O)N2CCCCC2CCO"

ENAMINE2019Q4

"EN300-37242"

"InChI=1S/C14H19ClN2O2/c15-10-4-5-12(13(16)9-10)14(19)17-7-2-1-3-11(17)6-8-18/h4-5,9,11,18H,1-3,6-8,16H2"

"InChIKey=VFKLFZCRLFGJSF-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-37242"

304

plus

23,455

"1AA512B434E2861C_CB6C71DCF740E52B_6031_UN"

"1AA512B434E2861C"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(CC)C3=CC4=C(C=C3)CCCC4"

"C22H23NO3S"

381.4886

7

0

5

80.57

0.3636

501.9496

0.546

0.3333

1 0

5

27

"1 0 1 0 0 0"

3

4

3

1

"InChI=1S/C22H23NO3S/c1-2-15(18-10-9-16-6-3-4-7-17(16)12-18)13-25-22(24)20-21(26-14-23-20)19-8-5-11-27-19/h5,8-12,14-15H,2-4,6-7,13H2,1H3"

"InChIKey=LWLSRUSIWDCZCU-UHFFFAOYSA-N"

"4E73987DBC40E3DD"

1

null

0

""

"0 0 0 0 0 0"

5.282

null

48

"ester 35 unfavorable_heavy_atom_count 13.3333"

"FC4CA9693D0BD227"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH3:19][CH2:20][CH:21]([CH2:22]O)[C:24]3=[CH:25][C:26]4=[C:27]([CH:28]=[CH:29]3)[CH2:30][CH2:31][CH2:32][CH2:33]4>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:22][CH:21]([CH2:20][CH3:19])[C:24]3=[CH:25][C:26]4=[C:27]([CH:28]=[CH:29]3)[CH2:30][CH2:31][CH2:32][CH2:33]4"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C14H20O/c1-2-11(10-15)14-8-7-12-5-3-4-6-13(12)9-14/h7-9,11,15H,2-6,10H2,1H3!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C22H23NO3S/c1-2-15(18-10-9-16-6-3-4-7-17(16)12-18)13-25-22(24)20-21(26-14-23-20)19-8-5-11-27-19/h5,8-12,14-15H,2-4,6-7,13H2,1H3/d+"

"Long-RInChIKey=SA-FUHFF-RGLJINNHJBJOBR-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--LWLSRUSIWDCZCU-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-MUQMBBKULJ-LWLSRUSIWD-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=FAXGNIJMSVLERGNCJ-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"11AE97F6DDDFA422"

"CCC(CO)C1=CC2=C(C=C1)CCCC2"

ENAMINE2019Q4

"EN300-300292"

"InChI=1S/C14H20O/c1-2-11(10-15)14-8-7-12-5-3-4-6-13(12)9-14/h7-9,11,15H,2-6,10H2,1H3"

"InChIKey=RGLJINNHJBJOBR-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-300292"

304

plus

23,461

"7D47D291454D32F9_7F8AD1C5278A579B_6031_UN"

"7D47D291454D32F9"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4(CC3=CSC(=N3)C)CCNCC4"

"C19H21N3O3S2"

403.5132

7

1

8

133.73

0.4211

518.4283

0.6235

0

3 0

8

27

"0 0 0 0 0 0"

4

3

1

"InChI=1S/C19H21N3O3S2/c1-13-22-14(10-27-13)9-19(4-6-20-7-5-19)11-24-18(23)16-17(25-12-21-16)15-3-2-8-26-15/h2-3,8,10,12,20H,4-7,9,11H2,1H3"

"InChIKey=HABWJCCXBOOSME-UHFFFAOYSA-N"

"7D47D291454D32F9"

0

null

0

""

"0 0 0 0 0 0"

2.037

null

148

"plus 100 ester 35 unfavorable_heavy_atom_count 13.3333"

"0A0AE9CF5A2064D0"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH3:19][C:20]3=[N:21][C:22](=[CH:23][S:24]3)[CH2:25][C:26]4([CH2:27]O)[CH2:29][CH2:30][NH:31][CH2:32][CH2:33]4>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:27][C:26]4([CH2:25][C:22]3=[CH:23][S:24][C:20](=[N:21]3)[CH3:19])[CH2:29][CH2:30][NH:31][CH2:32][CH2:33]4"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C11H18N2OS/c1-9-13-10(7-15-9)6-11(8-14)2-4-12-5-3-11/h7,12,14H,2-6,8H2,1H3!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C19H21N3O3S2/c1-13-22-14(10-27-13)9-19(4-6-20-7-5-19)11-24-18(23)16-17(25-12-21-16)15-3-2-8-26-15/h2-3,8,10,12,20H,4-7,9,11H2,1H3/d+"

"Long-RInChIKey=SA-FUHFF-FXILBRYAPNAHCH-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--HABWJCCXBOOSME-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-HECAPUKYLU-HABWJCCXBO-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=HQGBZMVRQRHKEYNSW-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"A54837EF0D151692"

"CC1=NC(=CS1)CC2(CO)CCNCC2"

ENAMINE2019Q4

"EN300-300356"

"InChI=1S/C11H18N2OS/c1-9-13-10(7-15-9)6-11(8-14)2-4-12-5-3-11/h7,12,14H,2-6,8H2,1H3"

"InChIKey=FXILBRYAPNAHCH-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-300356"

304

plus

23,462

"96B5115F20A712A4_2C1E80B56573A80C_6031_UN"

"96B5115F20A712A4"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(C=CC=C3)OC4=CC=C(C=C4)I"

"C21H14INO4S"

503.3104

7

0

6

89.8

0.0476

516.6341

0.2622

0.5

1 0

6

28

"0 0 0 0 0 0"

4

0

"InChI=1S/C21H14INO4S/c22-15-7-9-16(10-8-15)27-17-5-2-1-4-14(17)12-25-21(24)19-20(26-13-23-19)18-6-3-11-28-18/h1-11,13H,12H2"

"InChIKey=ULNXYCPJJLKKGC-UHFFFAOYSA-N"

"96B5115F20A712A4"

2

null

0

""

"0 0 0 0 0 0"

5.349

null

115

"aromatic_iodide 60 ester 35 unfavorable_heavy_atom_count 20"

"02E94416487B1A88"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH2:20]([C:21]3=[C:22]([CH:23]=[CH:24][CH:25]=[CH:26]3)[O:27][C:28]4=[CH:29][CH:30]=[C:31]([CH:32]=[CH:33]4)[I:34])O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:20][C:21]3=[C:22]([CH:23]=[CH:24][CH:25]=[CH:26]3)[O:27][C:28]4=[CH:29][CH:30]=[C:31]([CH:32]=[CH:33]4)[I:34]"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C13H11IO2/c14-11-5-7-12(8-6-11)16-13-4-2-1-3-10(13)9-15/h1-8,15H,9H2!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C21H14INO4S/c22-15-7-9-16(10-8-15)27-17-5-2-1-4-14(17)12-25-21(24)19-20(26-13-23-19)18-6-3-11-28-18/h1-11,13H,12H2/d+"

"Long-RInChIKey=SA-FUHFF-MZZAVJVDQDFIFU-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--ULNXYCPJJLKKGC-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-RSIKITICVL-ULNXYCPJJL-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=MJLINSUXXMGCJPPXE-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"F6DC669F4FECE905"

"OCC1=C(C=CC=C1)OC2=CC=C(C=C2)I"

ENAMINE2019Q4

"EN300-72497"

"InChI=1S/C13H11IO2/c14-11-5-7-12(8-6-11)16-13-4-2-1-3-10(13)9-15/h1-8,15H,9H2"

"InChIKey=MZZAVJVDQDFIFU-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72497"

304

plus

23,465

"F8C8565757513F7F_8C36AEBE3F307CE9_6031_UN"

"F8C8565757513F7F"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4N(C(C3=CC=CC(=N3)N)=O)CCC4"

"C19H18N4O4S"

398.4356

6

1

8

139.79

0.2632

580.1369

0.6543

0

3 0

8

28

"1 0 1 0 0 0"

4

3

1

"InChI=1S/C19H18N4O4S/c20-15-7-1-5-13(22-15)18(24)23-8-2-4-12(23)10-26-19(25)16-17(27-11-21-16)14-6-3-9-28-14/h1,3,5-7,9,11-12H,2,4,8,10H2,(H2,20,22)"

"InChIKey=YYBYCPSUOYUPGT-UHFFFAOYSA-N"

"F8C8565757513F7F"

0

null

0

""

"0 0 0 0 0 0"

1.74

null

155

"plus 100 ester 35 unfavorable_heavy_atom_count 20"

"FB4C04212324042E"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[NH2:19][C:20]3=[N:21][C:22](=[CH:23][CH:24]=[CH:25]3)[C:26](=[O:27])[N:28]4[CH:29]([CH2:30][CH2:31][CH2:32]4)[CH2:33]O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:33][CH:29]4[N:28]([C:26]([C:22]3=[CH:23][CH:24]=[CH:25][C:20](=[N:21]3)[NH2:19])=[O:27])[CH2:32][CH2:31][CH2:30]4"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C11H15N3O2/c12-10-5-1-4-9(13-10)11(16)14-6-2-3-8(14)7-15/h1,4-5,8,15H,2-3,6-7H2,(H2,12,13)!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C19H18N4O4S/c20-15-7-1-5-13(22-15)18(24)23-8-2-4-12(23)10-26-19(25)16-17(27-11-21-16)14-6-3-9-28-14/h1,3,5-7,9,11-12H,2,4,8,10H2,(H2,20,22)/d+"

"Long-RInChIKey=SA-FUHFF-LLIXZXWBPIHVNK-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--YYBYCPSUOYUPGT-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-HJNHZJIFLI-YYBYCPSUOY-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=YTTZZXNRMLFHAMMDA-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"56F4489415AF3DE0"

"NC1=NC(=CC=C1)C(=O)N2C(CCC2)CO"

ENAMINE2019Q4

"EN300-83878"

"InChI=1S/C11H15N3O2/c12-10-5-1-4-9(13-10)11(16)14-6-2-3-8(14)7-15/h1,4-5,8,15H,2-3,6-7H2,(H2,12,13)"

"InChIKey=LLIXZXWBPIHVNK-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-83878"

304

plus

23,466

"B71B26238608535B_2BBA3CBDC53E2B5C_6031_UN"

"B71B26238608535B"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC(=CC=C3)OCCCC4=CC=CC=C4"

"C24H21NO4S"

419.4942

10

0

6

89.8

0.1667

527.3353

0.3818

0.5

1 0

6

30

"0 0 0 0 0 0"

4

0

"InChI=1S/C24H21NO4S/c26-24(22-23(29-17-25-22)21-12-6-14-30-21)28-16-19-9-4-11-20(15-19)27-13-5-10-18-7-2-1-3-8-18/h1-4,6-9,11-12,14-15,17H,5,10,13,16H2"

"InChIKey=YSOFZIXDKDRWOA-UHFFFAOYSA-N"

"B71B26238608535B"

0

null

0

""

"0 0 0 0 0 0"

4.941

null

68

"ester 35 unfavorable_heavy_atom_count 33.3333"

"8B18E1F5925D1BD4"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH2:20]([C:21]3=[CH:22][C:23](=[CH:24][CH:25]=[CH:26]3)[O:27][CH2:28][CH2:29][CH2:30][C:31]4=[CH:32][CH:33]=[CH:34][CH:35]=[CH:36]4)O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:20][C:21]3=[CH:22][C:23](=[CH:24][CH:25]=[CH:26]3)[O:27][CH2:28][CH2:29][CH2:30][C:31]4=[CH:32][CH:33]=[CH:34][CH:35]=[CH:36]4"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C16H18O2/c17-13-15-8-4-10-16(12-15)18-11-5-9-14-6-2-1-3-7-14/h1-4,6-8,10,12,17H,5,9,11,13H2!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C24H21NO4S/c26-24(22-23(29-17-25-22)21-12-6-14-30-21)28-16-19-9-4-11-20(15-19)27-13-5-10-18-7-2-1-3-8-18/h1-4,6-9,11-12,14-15,17H,5,10,13,16H2/d+"

"Long-RInChIKey=SA-FUHFF-IGBNGYKBRLIGHG-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--YSOFZIXDKDRWOA-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-QZZWPWAHVA-YSOFZIXDKD-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=BKIYVYUVUIZXGNSLC-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"F178DA97EFA16A55"

"OCC1=CC(=CC=C1)OCCCC2=CC=CC=C2"

ENAMINE2019Q4

"EN300-74760"

"InChI=1S/C16H18O2/c17-13-15-8-4-10-16(12-15)18-11-5-9-14-6-2-1-3-7-14/h1-4,6-8,10,12,17H,5,9,11,13H2"

"InChIKey=IGBNGYKBRLIGHG-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-74760"

304

plus

23,489

"3692F797A8933B48_959430800B6F5C30_6031_UN"

"3692F797A8933B48"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC=CC(=C3OCC4=CC=CC=C4)OCC"

"C24H21NO5S"

435.4936

10

0

7

99.03

0.1667

558.0877

0.3806

0.5

1 0

7

31

"0 0 0 0 0 0"

4

0

"InChI=1S/C24H21NO5S/c1-2-27-19-11-6-10-18(22(19)28-14-17-8-4-3-5-9-17)15-29-24(26)21-23(30-16-25-21)20-12-7-13-31-20/h3-13,16H,2,14-15H2,1H3"

"InChIKey=BLKKDTFOJWHRPS-UHFFFAOYSA-N"

"3692F797A8933B48"

0

null

0

""

"0 0 0 0 0 0"

4.495

null

75

"ester 35 unfavorable_heavy_atom_count 40"

"F163BF5EB4925543"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH3:19][CH2:20][O:21][C:22]3=[C:23]([C:24](=[CH:25][CH:26]=[CH:27]3)[CH2:28]O)[O:30][CH2:31][C:32]4=[CH:33][CH:34]=[CH:35][CH:36]=[CH:37]4>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:28][C:24]3=[CH:25][CH:26]=[CH:27][C:22](=[C:23]3[O:30][CH2:31][C:32]4=[CH:33][CH:34]=[CH:35][CH:36]=[CH:37]4)[O:21][CH2:20][CH3:19]"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C16H18O3/c1-2-18-15-10-6-9-14(11-17)16(15)19-12-13-7-4-3-5-8-13/h3-10,17H,2,11-12H2,1H3!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C24H21NO5S/c1-2-27-19-11-6-10-18(22(19)28-14-17-8-4-3-5-9-17)15-29-24(26)21-23(30-16-25-21)20-12-7-13-31-20/h3-13,16H,2,14-15H2,1H3/d+"

"Long-RInChIKey=SA-FUHFF-XGSSYQQGMMJMGF-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--BLKKDTFOJWHRPS-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-LPKDYAIAGS-BLKKDTFOJW-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=WUFVKNWTTLOXLSNSF-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"4F56D6AA21F01D39"

"CCOC1=C(C(=CC=C1)CO)OCC2=CC=CC=C2"

ENAMINE2019Q4

"EN300-12100"

"InChI=1S/C16H18O3/c1-2-18-15-10-6-9-14(11-17)16(15)19-12-13-7-4-3-5-8-13/h3-10,17H,2,11-12H2,1H3"

"InChIKey=XGSSYQQGMMJMGF-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-12100"

304

plus

23,497

"E4E3DC68571BEAE5_5395E3F5097A2143_6031_UN"

"E4E3DC68571BEAE5"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(CC3=CC=CC=C3)NC(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6"

"C32H26N2O5S"

550.6278

11

1

7

118.9

0.1562

831.1624

0.2523

0.6

1 0

8

40

"1 0 1 0 0 0"

4

6

5

1

"InChI=1S/C32H26N2O5S/c35-31(29-30(39-20-33-29)28-15-8-16-40-28)37-18-22(17-21-9-2-1-3-10-21)34-32(36)38-19-27-25-13-6-4-11-23(25)24-12-5-7-14-26(24)27/h1-16,20,22,27H,17-19H2,(H,34,36)"

"InChIKey=OSXJUCNCAMUUBU-UHFFFAOYSA-N"

"E4E3DC68571BEAE5"

2

null

0

""

"0 0 0 0 0 0"

5.942

null

195

"ester 35 unfavorable_heavy_atom_count 100 fmoc 60"

"34A4B64B4E9BE910"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH2:20]([CH:21]([CH2:22][C:23]3=[CH:24][CH:25]=[CH:26][CH:27]=[CH:28]3)[NH:29][C:30](=[O:31])[O:32][CH2:33][CH:34]5[C:35]4=[C:36]([CH:37]=[CH:38][CH:39]=[CH:40]4)[C:41]6=[C:42]5[CH:43]=[CH:44][CH:45]=[CH:46]6)O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:20][CH:21]([CH2:22][C:23]3=[CH:24][CH:25]=[CH:26][CH:27]=[CH:28]3)[NH:29][C:30](=[O:31])[O:32][CH2:33][CH:34]5[C:35]4=[C:36]([CH:37]=[CH:38][CH:39]=[CH:40]4)[C:41]6=[C:42]5[CH:43]=[CH:44][CH:45]=[CH:46]6"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C24H23NO3/c26-15-18(14-17-8-2-1-3-9-17)25-24(27)28-16-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,18,23,26H,14-16H2,(H,25,27)!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C32H26N2O5S/c35-31(29-30(39-20-33-29)28-15-8-16-40-28)37-18-22(17-21-9-2-1-3-10-21)34-32(36)38-19-27-25-13-6-4-11-23(25)24-12-5-7-14-26(24)27/h1-16,20,22,27H,17-19H2,(H,34,36)/d+"

"Long-RInChIKey=SA-FUHFF-SJGBJASOHDROCR-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--OSXJUCNCAMUUBU-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-MWLPJRHQVY-OSXJUCNCAM-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=XGFANCFFVHWOJYDOL-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"895705DF23E5604A"

"OCC(CC1=CC=CC=C1)NC(=O)OCC3C2=C(C=CC=C2)C4=C3C=CC=C4"

ENAMINE2019Q4

"EN300-223509"

"InChI=1S/C24H23NO3/c26-15-18(14-17-8-2-1-3-9-17)25-24(27)28-16-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,18,23,26H,14-16H2,(H,25,27)"

"InChIKey=SJGBJASOHDROCR-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-223509"

304

plus

23,501

"111AFC7E98192A62_0C217B1558E91507_6031_UN"

"111AFC7E98192A62"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F"

"C15H7F12NO3S"

509.266

10

0

17

80.57

0.4667

692.5717

0.2622

0

1 0

17

32

"0 0 0 0 0 0"

2

0

"InChI=1S/C15H7F12NO3S/c16-10(17)12(20,21)14(24,25)15(26,27)13(22,23)11(18,19)4-30-9(29)7-8(31-5-28-7)6-2-1-3-32-6/h1-3,5,10H,4H2"

"InChIKey=PXQUGMSLSIRCMS-UHFFFAOYSA-N"

"111AFC7E98192A62"

3

null

0

""

"0 0 0 0 0 0"

6.404

null

182

"ester 35 unfavorable_heavy_atom_count 46.6667 fluorine 100"

"5C2907D0D1B68386"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH2:20]([C:21]([F:22])([F:23])[C:24]([F:25])([F:26])[C:27]([F:28])([F:29])[C:30]([F:31])([F:32])[C:33]([F:34])([F:35])[CH:36]([F:37])[F:38])O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:20][C:21]([F:22])([F:23])[C:24]([F:25])([F:26])[C:27]([F:28])([F:29])[C:30]([F:31])([F:32])[C:33]([F:34])([F:35])[CH:36]([F:37])[F:38]"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C15H7F12NO3S/c16-10(17)12(20,21)14(24,25)15(26,27)13(22,23)11(18,19)4-30-9(29)7-8(31-5-28-7)6-2-1-3-32-6/h1-3,5,10H,4H2<>C7H4F12O/c8-2(9)4(12,13)6(16,17)7(18,19)5(14,15)3(10,11)1-20/h2,20H,1H2!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)/d-"

"Long-RInChIKey=SA-BUHFF-PXQUGMSLSIRCMS-UHFFFAOYSA-N--BYKNGMLDSIEFFG-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N"

"Short-RInChIKey=SA-BUHFF-PXQUGMSLSI-IKEMFVWXOZ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=SWUBAYNOEJIUIMOKG-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"D6E39D3F7276540E"

"OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F"

ENAMINE2019Q4

"EN300-16579"

"InChI=1S/C7H4F12O/c8-2(9)4(12,13)6(16,17)7(18,19)5(14,15)3(10,11)1-20/h2,20H,1H2"

"InChIKey=BYKNGMLDSIEFFG-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-16579"

304

plus

23,506

"75628CAA4BA23FC0_9856558198E31CE9_6031_UN"

"75628CAA4BA23FC0"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(OC)NC(N=C3N4CCOCC4)=N"

"C18H19N5O5S"

417.4386

7

2

8

150.51

0.3333

708.7554

0.4644

0

1 0

9

29

"0 0 0 0 0 0"

4

2

"InChI=1S/C18H19N5O5S/c1-25-16-11(15(21-18(19)22-16)23-4-6-26-7-5-23)9-27-17(24)13-14(28-10-20-13)12-3-2-8-29-12/h2-3,8,10H,4-7,9H2,1H3,(H2,19,21,22)"

"InChIKey=YNDMTDCPDOCXJV-UHFFFAOYSA-N"

"AB5F707807AF4F2E"

0

null

0

""

"0 0 0 0 0 0"

1.093

null

92

"ester 35 imine_aromatic 30 unfavorable_heavy_atom_count 26.6667"

"E52699AA1F4EC6D0"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH3:19][O:20][C:21]3=[C:22]([C:23](=[N:24][C:25]([NH:26]3)=[NH:27])[N:28]4[CH2:29][CH2:30][O:31][CH2:32][CH2:33]4)[CH2:34]O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:34][C:22]3=[C:21]([O:20][CH3:19])[NH:26][C:25]([N:24]=[C:23]3[N:28]4[CH2:29][CH2:30][O:31][CH2:32][CH2:33]4)=[NH:27]"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C10H16N4O3/c1-16-9-7(6-15)8(12-10(11)13-9)14-2-4-17-5-3-14/h15H,2-6H2,1H3,(H2,11,12,13)!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C18H19N5O5S/c1-25-16-11(15(21-18(19)22-16)23-4-6-26-7-5-23)9-27-17(24)13-14(28-10-20-13)12-3-2-8-29-12/h2-3,8,10H,4-7,9H2,1H3,(H2,19,21,22)/d+"

"Long-RInChIKey=SA-FUHFF-UIVIXABTNWYYHP-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--YNDMTDCPDOCXJV-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-GGZSGTMOVW-YNDMTDCPDO-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=AYZSNMHEUPRUFBZSS-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"4294B3ABB27C5DE0"

"COC1=C(C(=NC(N1)=N)N2CCOCC2)CO"

ENAMINE2019Q4

"EN300-27836"

"InChI=1S/C10H16N4O3/c1-16-9-7(6-15)8(12-10(11)13-9)14-2-4-17-5-3-14/h15H,2-6H2,1H3,(H2,11,12,13)"

"InChIKey=UIVIXABTNWYYHP-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-27836"

304

plus

23,508

"162B6AA1E43CCA42_7DB23B992B05532F_6031_UN"

"162B6AA1E43CCA42"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NC(=NO3)C4=C(OC)C=CC=C4"

"C18H13N3O5S"

383.3778

7

0

9

128.72

0.1111

513.3888

0.5027

0.25

3 0

9

27

"0 0 0 0 0 0"

4

0

"InChI=1S/C18H13N3O5S/c1-23-12-6-3-2-5-11(12)17-20-14(26-21-17)9-24-18(22)15-16(25-10-19-15)13-7-4-8-27-13/h2-8,10H,9H2,1H3"

"InChIKey=KIIXSUXHTHWMHA-UHFFFAOYSA-N"

"162B6AA1E43CCA42"

0

null

0

""

"0 0 0 0 0 0"

2.854

null

148

"plus 100 ester 35 unfavorable_heavy_atom_count 13.3333"

"A3C9DDB5C6F98F56"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH3:19][O:20][C:21]3=[C:22]([CH:23]=[CH:24][CH:25]=[CH:26]3)[C:27]4=[N:28][O:29][C:30](=[N:31]4)[CH2:32]O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:32][C:30]3=[N:31][C:27](=[N:28][O:29]3)[C:22]4=[C:21]([O:20][CH3:19])[CH:26]=[CH:25][CH:24]=[CH:23]4"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C10H10N2O3/c1-14-8-5-3-2-4-7(8)10-11-9(6-13)15-12-10/h2-5,13H,6H2,1H3!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C18H13N3O5S/c1-23-12-6-3-2-5-11(12)17-20-14(26-21-17)9-24-18(22)15-16(25-10-19-15)13-7-4-8-27-13/h2-8,10H,9H2,1H3/d+"

"Long-RInChIKey=SA-FUHFF-SAXDWTZLBSWXQL-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--KIIXSUXHTHWMHA-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-YXUJQUHWEI-KIIXSUXHTH-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=FINGZMMCQUUNKFRTB-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"A770DDB3019A1226"

"COC1=C(C=CC=C1)C2=NOC(=N2)CO"

ENAMINE2019Q4

"EN300-42927"

"InChI=1S/C10H10N2O3/c1-14-8-5-3-2-4-7(8)10-11-9(6-13)15-12-10/h2-5,13H,6H2,1H3"

"InChIKey=SAXDWTZLBSWXQL-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-42927"

304

plus

23,509

"0E056074C65B2F0D_CD545983B5394355_6031_UN"

"0E056074C65B2F0D"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C[N](N=C3)CCC4=CC=CC=C4"

"C20H17N3O3S"

379.4326

8

0

6

98.39

0.15

489.0924

0.4816

0.25

2 0

6

27

"0 0 0 0 0 0"

4

0

"InChI=1S/C20H17N3O3S/c24-20(18-19(26-14-21-18)17-7-4-10-27-17)25-13-16-11-22-23(12-16)9-8-15-5-2-1-3-6-15/h1-7,10-12,14H,8-9,13H2"

"InChIKey=GTOXURARJAWJBR-UHFFFAOYSA-N"

"0E056074C65B2F0D"

0

null

0

""

"0 0 0 0 0 0"

3.161

null

98

"plus 50 ester 35 unfavorable_heavy_atom_count 13.3333"

"A2BD32D4731E3A9E"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH2:20]([C:21]3=[CH:22][N:23]([N:24]=[CH:25]3)[CH2:26][CH2:27][C:28]4=[CH:29][CH:30]=[CH:31][CH:32]=[CH:33]4)O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:20][C:21]3=[CH:22][N:23]([N:24]=[CH:25]3)[CH2:26][CH2:27][C:28]4=[CH:29][CH:30]=[CH:31][CH:32]=[CH:33]4"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C12H14N2O/c15-10-12-8-13-14(9-12)7-6-11-4-2-1-3-5-11/h1-5,8-9,15H,6-7,10H2!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C20H17N3O3S/c24-20(18-19(26-14-21-18)17-7-4-10-27-17)25-13-16-11-22-23(12-16)9-8-15-5-2-1-3-6-15/h1-7,10-12,14H,8-9,13H2/d+"

"Long-RInChIKey=SA-FUHFF-VZYZGALHLBDJNN-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--GTOXURARJAWJBR-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-VYVFTISOXR-GTOXURARJA-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=PJTAREWLFQWNGMUSQ-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"1796BFA99FA6025C"

"OCC1=C[N](N=C1)CCC2=CC=CC=C2"

ENAMINE2019Q4

"EN300-244006"

"InChI=1S/C12H14N2O/c15-10-12-8-13-14(9-12)7-6-11-4-2-1-3-5-11/h1-5,8-9,15H,6-7,10H2"

"InChIKey=VZYZGALHLBDJNN-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-244006"

304

plus

23,511

"4DE3AB9FA76F68F1_13D696840DBA3A13_6031_UN"

"4DE3AB9FA76F68F1"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC(=C(C=C3)OC(F)F)OCC"

"C18H15F2NO5S"

395.377

9

0

9

99.03

0.2222

486.6683

0.5257

0.3333

1 0

9

27

"0 0 0 0 0 0"

3

0

"InChI=1S/C18H15F2NO5S/c1-2-23-13-8-11(5-6-12(13)26-18(19)20)9-24-17(22)15-16(25-10-21-15)14-4-3-7-27-14/h3-8,10,18H,2,9H2,1H3"

"InChIKey=CKAAJZDWNBTXRU-UHFFFAOYSA-N"

"4DE3AB9FA76F68F1"

0

null

0

""

"0 0 0 0 0 0"

3.499

null

48

"ester 35 unfavorable_heavy_atom_count 13.3333"

"1023837686C9D7E3"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH3:19][CH2:20][O:21][C:22]3=[C:23]([CH:24]=[CH:25][C:26](=[CH:27]3)[CH2:28]O)[O:30][CH:31]([F:32])[F:33]>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:28][C:26]3=[CH:27][C:22](=[C:23]([CH:24]=[CH:25]3)[O:30][CH:31]([F:32])[F:33])[O:21][CH2:20][CH3:19]"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C10H12F2O3/c1-2-14-9-5-7(6-13)3-4-8(9)15-10(11)12/h3-5,10,13H,2,6H2,1H3!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C18H15F2NO5S/c1-2-23-13-8-11(5-6-12(13)26-18(19)20)9-24-17(22)15-16(25-10-21-15)14-4-3-7-27-14/h3-8,10,18H,2,9H2,1H3/d+"

"Long-RInChIKey=SA-FUHFF-VXMJDFNIBAXTPH-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--CKAAJZDWNBTXRU-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-CQSNRCRYLL-CKAAJZDWNB-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=IETKLVGAMNWLGJPES-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"C91470AE27257B1A"

"CCOC1=C(C=CC(=C1)CO)OC(F)F"

ENAMINE2019Q4

"EN300-29662"

"InChI=1S/C10H12F2O3/c1-2-14-9-5-7(6-13)3-4-8(9)15-10(11)12/h3-5,10,13H,2,6H2,1H3"

"InChIKey=VXMJDFNIBAXTPH-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-29662"

304

plus

23,515

"4B5639576680527C_0C464D513BC02397_6031_UN"

"4B5639576680527C"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@@H](NCC3=CC=C(OC)C=C3)C(C)C"

"C21H24N2O4S"

400.4916

10

1

7

101.83

0.3333

485.026

0.5378

0.3333

2 0

7

28

"1 1 0 0 0 0"

3

0

"InChI=1S/C21H24N2O4S/c1-14(2)17(22-11-15-6-8-16(25-3)9-7-15)12-26-21(24)19-20(27-13-23-19)18-5-4-10-28-18/h4-10,13-14,17,22H,11-12H2,1-3H3/t17-/m1/s1"

"InChIKey=RKLQILLNDNGAEA-QGZVFWFLSA-N"

"4B5639576680527C"

0

null

0

""

"0 0 0 0 0 0"

3.444

null

105

"plus 50 ester 35 unfavorable_heavy_atom_count 20"

"35D47FFFED810EDD"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH3:19][O:20][C:21]3=[CH:22][CH:23]=[C:24]([CH:25]=[CH:26]3)[CH2:27][NH:28][C@H:29]([CH2:31]O)[CH:33]([CH3:34])[CH3:35]>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:31][C@@H:29]([NH:28][CH2:27][C:24]3=[CH:23][CH:22]=[C:21]([O:20][CH3:19])[CH:26]=[CH:25]3)[CH:33]([CH3:34])[CH3:35]"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C13H21NO2/c1-10(2)13(9-15)14-8-11-4-6-12(16-3)7-5-11/h4-7,10,13-15H,8-9H2,1-3H3/t13-/m1/s1!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C21H24N2O4S/c1-14(2)17(22-11-15-6-8-16(25-3)9-7-15)12-26-21(24)19-20(27-13-23-19)18-5-4-10-28-18/h4-10,13-14,17,22H,11-12H2,1-3H3/t17-/m1/s1/d+"

"Long-RInChIKey=SA-FUHFF-HWHMWXAXIFUCRV-CYBMUJFWSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--RKLQILLNDNGAEA-QGZVFWFLSA-N"

"Short-RInChIKey=SA-FUHFF-ZGYLZSDHTW-RKLQILLNDN-UHFFFADPSC-NZYBM-NAMKU-NUHFF-ZZZ"

"Web-RInChIKey=UOIHYYDOKBEQLWZOX-NVSNIEQATSGAWSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"D684AB7B115F629E"

"COC1=CC=C(C=C1)CN[C@H](CO)C(C)C"

ENAMINE2019Q4

"EN300-127926"

"InChI=1S/C13H21NO2/c1-10(2)13(9-15)14-8-11-4-6-12(16-3)7-5-11/h4-7,10,13-15H,8-9H2,1-3H3/t13-/m1/s1"

"InChIKey=HWHMWXAXIFUCRV-CYBMUJFWSA-N"

0

"www.enaminestore.com/catalog/EN300-127926"

304

plus

23,524

"AD984F40693FD29C_3F47D70C942ED325_6031_UN"

"AD984F40693FD29C"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC[N]3C(=NC4=C3C=CC(=C4)Cl)CCl"

"C18H13Cl2N3O3S"

422.285

7

0

6

98.39

0.1667

532.0803

0.3378

0.25

2 0

6

27

"0 0 0 0 0 0"

3

4

0

"InChI=1S/C18H13Cl2N3O3S/c19-9-15-22-12-8-11(20)3-4-13(12)23(15)5-6-25-18(24)16-17(26-10-21-16)14-2-1-7-27-14/h1-4,7-8,10H,5-6,9H2"

"InChIKey=LDVRILKPSZHPJH-UHFFFAOYSA-N"

"AD984F40693FD29C"

0

null

0

""

"1 0 0 0 0 0"

3.596

null

198

"plus 50 alkyl_halide 100 ester 35 unfavorable_heavy_atom_count 13.3333"

"C8EE93188CA2EC3B"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH2:20]([CH2:21][N:22]3[C:23](=[N:24][C:25]4=[C:26]3[CH:27]=[CH:28][C:29](=[CH:30]4)[Cl:31])[CH2:32][Cl:33])O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:20][CH2:21][N:22]3[C:23](=[N:24][C:25]4=[C:26]3[CH:27]=[CH:28][C:29](=[CH:30]4)[Cl:31])[CH2:32][Cl:33]"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C10H10Cl2N2O/c11-6-10-13-8-5-7(12)1-2-9(8)14(10)3-4-15/h1-2,5,15H,3-4,6H2!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C18H13Cl2N3O3S/c19-9-15-22-12-8-11(20)3-4-13(12)23(15)5-6-25-18(24)16-17(26-10-21-16)14-2-1-7-27-14/h1-4,7-8,10H,5-6,9H2/d+"

"Long-RInChIKey=SA-FUHFF-FPBDSBPLKVZYGY-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--LDVRILKPSZHPJH-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-GUKRUDCRPR-LDVRILKPSZ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=ZZKNLUGQRHUHRIMXF-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"E5853126BEB1922C"

"OCC[N]1C(=NC2=C1C=CC(=C2)Cl)CCl"

ENAMINE2019Q4

"EN300-31172"

"InChI=1S/C10H10Cl2N2O/c11-6-10-13-8-5-7(12)1-2-9(8)14(10)3-4-15/h1-2,5,15H,3-4,6H2"

"InChIKey=FPBDSBPLKVZYGY-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-31172"

304

plus

23,527

"BC460D16B3FF80A0_EA19D8241EC7208F_6031_UN"

"BC460D16B3FF80A0"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(N)C3=C(C=CC=C3)OC(F)(F)F"

"C17H13F3N2O4S"

398.3559

7

1

10

115.82

0.1765

511.0604

0.6303

0.3333

2 0

10

27

"1 0 1 0 0 0"

3

0

"InChI=1S/C17H13F3N2O4S/c18-17(19,20)26-12-5-2-1-4-10(12)11(21)8-24-16(23)14-15(25-9-22-14)13-6-3-7-27-13/h1-7,9,11H,8,21H2"

"InChIKey=OUOYASMBTZWUNX-UHFFFAOYSA-N"

"BC460D16B3FF80A0"

0

null

0

""

"0 0 0 0 0 0"

3.294

null

98

"plus 50 ester 35 unfavorable_heavy_atom_count 13.3333"

"252B8412F270439D"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[NH2:19][CH:20]([CH2:21]O)[C:23]3=[C:24]([CH:25]=[CH:26][CH:27]=[CH:28]3)[O:29][C:30]([F:31])([F:32])[F:33]>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:21][CH:20]([NH2:19])[C:23]3=[C:24]([CH:25]=[CH:26][CH:27]=[CH:28]3)[O:29][C:30]([F:31])([F:32])[F:33]"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C17H13F3N2O4S/c18-17(19,20)26-12-5-2-1-4-10(12)11(21)8-24-16(23)14-15(25-9-22-14)13-6-3-7-27-13/h1-7,9,11H,8,21H2<>C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)!C9H10F3NO2/c10-9(11,12)15-8-4-2-1-3-6(8)7(13)5-14/h1-4,7,14H,5,13H2/d-"

"Long-RInChIKey=SA-BUHFF-OUOYASMBTZWUNX-UHFFFAOYSA-N--HGWVMBOMOHQWDO-UHFFFAOYSA-N-JWTHBJZFPGRTLL-UHFFFAOYSA-N"

"Short-RInChIKey=SA-BUHFF-OUOYASMBTZ-VNGXEXLDHM-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=WFBCQLQLFNUFJCVEW-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"30DB3E0E34586186"

"NC(CO)C1=C(C=CC=C1)OC(F)(F)F"

ENAMINE2019Q4

"EN300-193659"

"InChI=1S/C9H10F3NO2/c10-9(11,12)15-8-4-2-1-3-6(8)7(13)5-14/h1-4,7,14H,5,13H2"

"InChIKey=JWTHBJZFPGRTLL-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-193659"

304

plus

23,550

"4522A3571AB5CB9D_D29E21E388F0DD4D_6031_UN"

"4522A3571AB5CB9D"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NC4=C([N]3CCCC)C=CC=C4"

"C20H19N3O3S"

381.4484

8

0

6

98.39

0.25

508.8636

0.4772

0.25

2 0

6

27

"0 0 0 0 0 0"

3

4

0

"InChI=1S/C20H19N3O3S/c1-2-3-10-23-15-8-5-4-7-14(15)22-17(23)12-25-20(24)18-19(26-13-21-18)16-9-6-11-27-16/h4-9,11,13H,2-3,10,12H2,1H3"

"InChIKey=VACNNNDYLUADCE-UHFFFAOYSA-N"

"4522A3571AB5CB9D"

0

null

0

""

"0 0 0 0 0 0"

3.759

null

108

"plus 50 ester 35 unfavorable_heavy_atom_count 13.3333 C4 10"

"B1B6CE9B7B3694EE"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH3:19][CH2:20][CH2:21][CH2:22][N:23]3[C:24](=[N:25][C:26]4=[C:27]3[CH:28]=[CH:29][CH:30]=[CH:31]4)[CH2:32]O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:32][C:24]3=[N:25][C:26]4=[C:27]([N:23]3[CH2:22][CH2:21][CH2:20][CH3:19])[CH:28]=[CH:29][CH:30]=[CH:31]4"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C12H16N2O/c1-2-3-8-14-11-7-5-4-6-10(11)13-12(14)9-15/h4-7,15H,2-3,8-9H2,1H3!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C20H19N3O3S/c1-2-3-10-23-15-8-5-4-7-14(15)22-17(23)12-25-20(24)18-19(26-13-21-18)16-9-6-11-27-16/h4-9,11,13H,2-3,10,12H2,1H3/d+"

"Long-RInChIKey=SA-FUHFF-YKBVLHMDODYGIX-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--VACNNNDYLUADCE-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-YGLKNDDLQP-VACNNNDYLU-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=TZGNVSBEIJOCPQCOH-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"085CC7C9A26F9C44"

"CCCC[N]1C(=NC2=C1C=CC=C2)CO"

ENAMINE2019Q4

"EN300-33691"

"InChI=1S/C12H16N2O/c1-2-3-8-14-11-7-5-4-6-10(11)13-12(14)9-15/h4-7,15H,2-3,8-9H2,1H3"

"InChIKey=YKBVLHMDODYGIX-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-33691"

304

plus

23,551

"9D9FE74390E38E67_9B3D3261C23E7CCC_6031_UN"

"9D9FE74390E38E67"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NC4=C([N]3CCCC)C=CC(=C4)N"

"C20H20N4O3S"

396.463

8

1

7

124.41

0.25

539.5802

0.369

0.25

3 0

7

28

"0 0 0 0 0 0"

3

4

0

"InChI=1S/C20H20N4O3S/c1-2-3-8-24-15-7-6-13(21)10-14(15)23-17(24)11-26-20(25)18-19(27-12-22-18)16-5-4-9-28-16/h4-7,9-10,12H,2-3,8,11,21H2,1H3"

"InChIKey=OSVABJGWFPIAGF-UHFFFAOYSA-N"

"9D9FE74390E38E67"

0

null

0

""

"0 0 0 0 0 0"

2.942

null

165

"plus 100 ester 35 unfavorable_heavy_atom_count 20 C4 10"

"4005F9CDC7F2C007"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH3:19][CH2:20][CH2:21][CH2:22][N:23]3[C:24](=[N:25][C:26]4=[C:27]3[CH:28]=[CH:29][C:30](=[CH:31]4)[NH2:32])[CH2:33]O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:33][C:24]3=[N:25][C:26]4=[C:27]([N:23]3[CH2:22][CH2:21][CH2:20][CH3:19])[CH:28]=[CH:29][C:30](=[CH:31]4)[NH2:32]"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C12H17N3O/c1-2-3-6-15-11-5-4-9(13)7-10(11)14-12(15)8-16/h4-5,7,16H,2-3,6,8,13H2,1H3!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C20H20N4O3S/c1-2-3-8-24-15-7-6-13(21)10-14(15)23-17(24)11-26-20(25)18-19(27-12-22-18)16-5-4-9-28-16/h4-7,9-10,12H,2-3,8,11,21H2,1H3/d+"

"Long-RInChIKey=SA-FUHFF-XVXZCMJXNFLJMC-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--OSVABJGWFPIAGF-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-ZYUIOPVXFG-OSVABJGWFP-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=BKNZSVKNZSCOBXNFK-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"41FFD44BE8A13DC5"

"CCCC[N]1C(=NC2=C1C=CC(=C2)N)CO"

ENAMINE2019Q4

"EN300-264327"

"InChI=1S/C12H17N3O/c1-2-3-6-15-11-5-4-9(13)7-10(11)14-12(15)8-16/h4-5,7,16H,2-3,6,8,13H2,1H3"

"InChIKey=XVXZCMJXNFLJMC-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-264327"

304

plus

23,582

"2CDBC29B551C2775_9C5B8831AA08AB55_6031_UN"

"2CDBC29B551C2775"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCC#CC3=CC=C(C=C3)CN4CCOCC4"

"C23H22N2O4S"

422.4978

8

0

7

93.04

0.3043

619.1829

0.3821

0.3333

2 0

7

30

"0 0 0 0 0 0"

4

3

1

"InChI=1S/C23H22N2O4S/c26-23(21-22(29-17-24-21)20-5-3-15-30-20)28-12-2-1-4-18-6-8-19(9-7-18)16-25-10-13-27-14-11-25/h3,5-9,15,17H,2,10-14,16H2"

"InChIKey=RKOFDCJBCLUKJI-UHFFFAOYSA-N"

"2CDBC29B551C2775"

0

null

0

""

"0 0 0 0 0 0"

2.969

null

178

"plus 50 acetylene 50 ester 35 unfavorable_heavy_atom_count 33.3333 C4 10"

"8BD81A0E0061CB7F"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH2:20]([CH2:21][C:22]#[C:23][C:24]3=[CH:25][CH:26]=[C:27]([CH:28]=[CH:29]3)[CH2:30][N:31]4[CH2:32][CH2:33][O:34][CH2:35][CH2:36]4)O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:20][CH2:21][C:22]#[C:23][C:24]3=[CH:25][CH:26]=[C:27]([CH:28]=[CH:29]3)[CH2:30][N:31]4[CH2:32][CH2:33][O:34][CH2:35][CH2:36]4"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C15H19NO2/c17-10-2-1-3-14-4-6-15(7-5-14)13-16-8-11-18-12-9-16/h4-7,17H,2,8-13H2!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C23H22N2O4S/c26-23(21-22(29-17-24-21)20-5-3-15-30-20)28-12-2-1-4-18-6-8-19(9-7-18)16-25-10-13-27-14-11-25/h3,5-9,15,17H,2,10-14,16H2/d+"

"Long-RInChIKey=SA-FUHFF-KODSHOLCUNRJRY-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--RKOFDCJBCLUKJI-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-MGINRVYTXZ-RKOFDCJBCL-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=QYDJCYLABFXWQPVJX-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"46996E1B8097EA5C"

"OCCC#CC1=CC=C(C=C1)CN2CCOCC2"

ENAMINE2019Q4

"EN300-112175"

"InChI=1S/C15H19NO2/c17-10-2-1-3-14-4-6-15(7-5-14)13-16-8-11-18-12-9-16/h4-7,17H,2,8-13H2"

"InChIKey=KODSHOLCUNRJRY-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-112175"

304

plus

23,585

"AF09E31CA9817B66_BE60E2BB7D244B05_6031_UN"

"AF09E31CA9817B66"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCCN3CCN(CC3)C4=CC(=CC=C4)Cl"

"C21H22ClN3O3S"

431.9361

8

0

7

87.05

0.3333

535.3007

0.5159

0.3333

3 0

7

29

"0 0 0 0 0 0"

4

3

1

"InChI=1S/C21H22ClN3O3S/c22-16-4-1-5-17(14-16)25-10-8-24(9-11-25)7-3-12-27-21(26)19-20(28-15-23-19)18-6-2-13-29-18/h1-2,4-6,13-15H,3,7-12H2"

"InChIKey=WLWVYWWAKAEBAM-UHFFFAOYSA-N"

"AF09E31CA9817B66"

0

null

0

""

"0 0 0 0 0 0"

3.734

null

187

"plus 100 aniline_no_h_newd 25 ester 35 unfavorable_heavy_atom_count 26.6667"

"C0E649045C4D7B92"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH2:20]([CH2:21][CH2:22][N:23]3[CH2:24][CH2:25][N:26]([CH2:27][CH2:28]3)[C:29]4=[CH:30][C:31](=[CH:32][CH:33]=[CH:34]4)[Cl:35])O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:20][CH2:21][CH2:22][N:23]3[CH2:24][CH2:25][N:26]([CH2:27][CH2:28]3)[C:29]4=[CH:30][C:31](=[CH:32][CH:33]=[CH:34]4)[Cl:35]"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C13H19ClN2O/c14-12-3-1-4-13(11-12)16-8-6-15(7-9-16)5-2-10-17/h1,3-4,11,17H,2,5-10H2!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C21H22ClN3O3S/c22-16-4-1-5-17(14-16)25-10-8-24(9-11-25)7-3-12-27-21(26)19-20(28-15-23-19)18-6-2-13-29-18/h1-2,4-6,13-15H,3,7-12H2/d+"

"Long-RInChIKey=SA-FUHFF-MHOVZUZZHTZBSV-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--WLWVYWWAKAEBAM-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-ZOLBPFAPER-WLWVYWWAKA-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=IVHCUMWGQDODMMMLD-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"64A2049157BB0A0C"

"OCCCN1CCN(CC1)C2=CC(=CC=C2)Cl"

ENAMINE2019Q4

"EN300-7436816"

"InChI=1S/C13H19ClN2O/c14-12-3-1-4-13(11-12)16-8-6-15(7-9-16)5-2-10-17/h1,3-4,11,17H,2,5-10H2"

"InChIKey=MHOVZUZZHTZBSV-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-7436816"

304

plus

23,617

"E4B0D471073610CE_495F0A908150B71B_6031_UN"

"E4B0D471073610CE"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4=CC=C(N3CCN(C)CC3)C=C4"

"C20H21N3O3S"

383.4642

6

0

7

87.05

0.3

492.8636

0.6198

0.3333

3 0

7

27

"0 0 0 0 0 0"

4

3

1

"InChI=1S/C20H21N3O3S/c1-22-8-10-23(11-9-22)16-6-4-15(5-7-16)13-25-20(24)18-19(26-14-21-18)17-3-2-12-27-17/h2-7,12,14H,8-11,13H2,1H3"

"InChIKey=BSESNKQOHXPRHA-UHFFFAOYSA-N"

"E4B0D471073610CE"

0

null

1

"anil_di_alk_E(186)"

"0 0 0 0 0 0"

2.652

null

173

"plus 100 aniline_no_h_newd 25 ester 35 unfavorable_heavy_atom_count 13.3333"

"007D44E51E792D0E"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH3:19][N:20]3[CH2:21][CH2:22][N:23]([CH2:24][CH2:25]3)[C:26]4=[CH:27][CH:28]=[C:29]([CH:30]=[CH:31]4)[CH2:32]O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:32][C:29]4=[CH:28][CH:27]=[C:26]([N:23]3[CH2:22][CH2:21][N:20]([CH3:19])[CH2:25][CH2:24]3)[CH:31]=[CH:30]4"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C12H18N2O/c1-13-6-8-14(9-7-13)12-4-2-11(10-15)3-5-12/h2-5,15H,6-10H2,1H3!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C20H21N3O3S/c1-22-8-10-23(11-9-22)16-6-4-15(5-7-16)13-25-20(24)18-19(26-14-21-18)17-3-2-12-27-17/h2-7,12,14H,8-11,13H2,1H3/d+"

"Long-RInChIKey=SA-FUHFF-ZCAGHLIBKHFJDU-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--BSESNKQOHXPRHA-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-SZSFGFICWQ-BSESNKQOHX-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=UXBYPVZVCLSTDAFFC-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"939DECBAABCFF612"

"CN1CCN(CC1)C2=CC=C(C=C2)CO"

ENAMINE2019Q4

"EN300-179662"

"InChI=1S/C12H18N2O/c1-13-6-8-14(9-7-13)12-4-2-11(10-15)3-5-12/h2-5,15H,6-10H2,1H3"

"InChIKey=ZCAGHLIBKHFJDU-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-179662"

304

plus

23,626

"090A5861BF33A091_2A9812A3AC378740_6031_UN"

"090A5861BF33A091"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4=NN=C(C3=CC=CC=C3)[N]4C5=CC=CC=C5"

"C23H16N4O3S"

428.4644

7

0

7

111.28

0.0435

599.3707

0.3756

0.4

3 0

7

31

"0 0 0 0 0 0"

5

0

"InChI=1S/C23H16N4O3S/c28-23(20-21(30-15-24-20)18-12-7-13-31-18)29-14-19-25-26-22(16-8-3-1-4-9-16)27(19)17-10-5-2-6-11-17/h1-13,15H,14H2"

"InChIKey=HAXVGZAUJPFFDE-UHFFFAOYSA-N"

"090A5861BF33A091"

1

null

0

""

"0 0 0 0 0 0"

5.66

null

175

"plus 100 ester 35 unfavorable_heavy_atom_count 40"

"711944C1A4A18CC4"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH2:20]([C:21]4=[N:22][N:23]=[C:24]([C:25]3=[CH:26][CH:27]=[CH:28][CH:29]=[CH:30]3)[N:31]4[C:32]5=[CH:33][CH:34]=[CH:35][CH:36]=[CH:37]5)O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:20][C:21]4=[N:22][N:23]=[C:24]([C:25]3=[CH:26][CH:27]=[CH:28][CH:29]=[CH:30]3)[N:31]4[C:32]5=[CH:33][CH:34]=[CH:35][CH:36]=[CH:37]5"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C15H13N3O/c19-11-14-16-17-15(12-7-3-1-4-8-12)18(14)13-9-5-2-6-10-13/h1-10,19H,11H2!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C23H16N4O3S/c28-23(20-21(30-15-24-20)18-12-7-13-31-18)29-14-19-25-26-22(16-8-3-1-4-9-16)27(19)17-10-5-2-6-11-17/h1-13,15H,14H2/d+"

"Long-RInChIKey=SA-FUHFF-QFLSXOVPLRTIBH-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--HAXVGZAUJPFFDE-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-IHCPUXIBBB-HAXVGZAUJP-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=QWTAFJMQJNSHLZNVJ-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"F05AF48986A8C649"

"OCC2=NN=C(C1=CC=CC=C1)[N]2C3=CC=CC=C3"

ENAMINE2019Q4

"EN300-45419"

"InChI=1S/C15H13N3O/c19-11-14-16-17-15(12-7-3-1-4-8-12)18(14)13-9-5-2-6-10-13/h1-10,19H,11H2"

"InChIKey=QFLSXOVPLRTIBH-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-45419"

304

plus

23,628

"86B3FC50E26FD395_E2975795EC3DDCD6_6031_UN"

"86B3FC50E26FD395"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC=CC(=C3)C(C)(C)C(F)(F)F"

"C19H16F3NO3S"

395.3955

6

0

8

80.57

0.2632

528.8195

0.5802

0.3333

1 0

8

27

"0 0 0 0 0 0"

3

0

"InChI=1S/C19H16F3NO3S/c1-18(2,19(20,21)22)13-6-3-5-12(9-13)10-25-17(24)15-16(26-11-23-15)14-7-4-8-27-14/h3-9,11H,10H2,1-2H3"

"InChIKey=HJQYMKUMJDVMPT-UHFFFAOYSA-N"

"86B3FC50E26FD395"

0

null

0

""

"0 0 0 0 0 0"

4.775

null

48

"ester 35 unfavorable_heavy_atom_count 13.3333"

"DFE15E6851C4F7F8"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH3:19][C:20]([CH3:21])([C:22]3=[CH:23][C:24](=[CH:25][CH:26]=[CH:27]3)[CH2:28]O)[C:30]([F:31])([F:32])[F:33]>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:28][C:24]3=[CH:25][CH:26]=[CH:27][C:22](=[CH:23]3)[C:20]([CH3:19])([CH3:21])[C:30]([F:31])([F:32])[F:33]"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C11H13F3O/c1-10(2,11(12,13)14)9-5-3-4-8(6-9)7-15/h3-6,15H,7H2,1-2H3!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C19H16F3NO3S/c1-18(2,19(20,21)22)13-6-3-5-12(9-13)10-25-17(24)15-16(26-11-23-15)14-7-4-8-27-14/h3-9,11H,10H2,1-2H3/d+"

"Long-RInChIKey=SA-FUHFF-DHVYDFWXDSZEFW-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--HJQYMKUMJDVMPT-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-IJGVOVYGIC-HJQYMKUMJD-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=QFEDCOHCXJEACCKUO-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"3855B1BFC6A29DDF"

"CC(C)(C1=CC(=CC=C1)CO)C(F)(F)F"

ENAMINE2019Q4

"EN300-7438758"

"InChI=1S/C11H13F3O/c1-10(2,11(12,13)14)9-5-3-4-8(6-9)7-15/h3-6,15H,7H2,1-2H3"

"InChIKey=DHVYDFWXDSZEFW-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-7438758"

304

plus

23,637

"E786457F359B6C85_8129BA34E58F7D8F_6031_UN"

"E786457F359B6C85"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3N(CCC3)CC4C(CCCCC4)=O"

"C21H26N2O4S"

402.5074

7

0

7

100.88

0.5714

560.5237

0.641

0

2 0

7

28

"2 0 2 0 0 0"

4

2

"InChI=1S/C21H26N2O4S/c24-17-8-3-1-2-6-15(17)12-23-10-4-7-16(23)13-26-21(25)19-20(27-14-22-19)18-9-5-11-28-18/h5,9,11,14-16H,1-4,6-8,10,12-13H2"

"InChIKey=STDQYWYRDZYWNJ-UHFFFAOYSA-N"

"E786457F359B6C85"

0

null

0

""

"0 0 0 0 0 0"

2.635

null

205

"plus 50 ester 35 unfavorable_heavy_atom_count 20 c7ring 100"

"9C4A61951D734908"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH2:20]([CH:21]3[N:22]([CH2:23][CH2:24][CH2:25]3)[CH2:26][CH:27]4[C:28]([CH2:29][CH2:30][CH2:31][CH2:32][CH2:33]4)=[O:34])O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:20][CH:21]3[N:22]([CH2:23][CH2:24][CH2:25]3)[CH2:26][CH:27]4[C:28]([CH2:29][CH2:30][CH2:31][CH2:32][CH2:33]4)=[O:34]"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C13H23NO2/c15-10-12-6-4-8-14(12)9-11-5-2-1-3-7-13(11)16/h11-12,15H,1-10H2!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C21H26N2O4S/c24-17-8-3-1-2-6-15(17)12-23-10-4-7-16(23)13-26-21(25)19-20(27-14-22-19)18-9-5-11-28-18/h5,9,11,14-16H,1-4,6-8,10,12-13H2/d+"

"Long-RInChIKey=SA-FUHFF-HOETYDLHHVSXHM-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--STDQYWYRDZYWNJ-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-QZLFUTWOVH-STDQYWYRDZ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=UKZZDNJIFWYYINAIS-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"5BEB5C1ECF103C86"

"OCC1N(CCC1)CC2C(CCCCC2)=O"

ENAMINE2019Q4

"EN300-248948"

"InChI=1S/C13H23NO2/c15-10-12-6-4-8-14(12)9-11-5-2-1-3-7-13(11)16/h11-12,15H,1-10H2"

"InChIKey=HOETYDLHHVSXHM-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-248948"

304

plus

23,639

"C9761ADED076286A_7BB33E7767AE6018_6031_UN"

"C9761ADED076286A"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC5=CC=C(C[N]3C=CC4=C3C=C(N)C=C4)C=C5"

"C24H19N3O3S"

429.4924

7

1

6

111.52

0.0833

614.8769

0.3286

0.4

2 0

6

31

"0 0 0 0 0 0"

4

5

0

"InChI=1S/C24H19N3O3S/c25-19-8-7-18-9-10-27(20(18)12-19)13-16-3-5-17(6-4-16)14-29-24(28)22-23(30-15-26-22)21-2-1-11-31-21/h1-12,15H,13-14,25H2"

"InChIKey=IXZNQLAVTDOAGT-UHFFFAOYSA-N"

"C9761ADED076286A"

0

null

0

""

"0 0 0 0 0 0"

4.15

null

125

"plus 50 ester 35 unfavorable_heavy_atom_count 40"

"D2BE17958E84619A"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[NH2:19][C:20]3=[CH:21][C:22]4=[C:23]([CH:24]=[CH:25]3)[CH:26]=[CH:27][N:28]4[CH2:29][C:30]5=[CH:31][CH:32]=[C:33]([CH:34]=[CH:35]5)[CH2:36]O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:36][C:33]5=[CH:32][CH:31]=[C:30]([CH2:29][N:28]3[CH:27]=[CH:26][C:23]4=[C:22]3[CH:21]=[C:20]([NH2:19])[CH:25]=[CH:24]4)[CH:35]=[CH:34]5"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C16H16N2O/c17-15-6-5-14-7-8-18(16(14)9-15)10-12-1-3-13(11-19)4-2-12/h1-9,19H,10-11,17H2!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C24H19N3O3S/c25-19-8-7-18-9-10-27(20(18)12-19)13-16-3-5-17(6-4-16)14-29-24(28)22-23(30-15-26-22)21-2-1-11-31-21/h1-12,15H,13-14,25H2/d+"

"Long-RInChIKey=SA-FUHFF-ZWSQIIMNYXMDMB-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--IXZNQLAVTDOAGT-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-CFAQEFUYJX-IXZNQLAVTD-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=JQHXIZGERCTDCHIBY-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"A171D85D4D312111"

"NC1=CC2=C(C=C1)C=C[N]2CC3=CC=C(C=C3)CO"

ENAMINE2019Q4

"EN300-345356"

"InChI=1S/C16H16N2O/c17-15-6-5-14-7-8-18(16(14)9-15)10-12-1-3-13(11-19)4-2-12/h1-9,19H,10-11,17H2"

"InChIKey=ZWSQIIMNYXMDMB-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-345356"

304

plus

23,647

"A1EDC0C6646C3874_C9ECEFB8C452DBD0_6031_UN"

"A1EDC0C6646C3874"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(CCNCC3)CC4=CC=CC=C4"

"C21H22N2O3S"

382.4764

7

1

6

92.6

0.3333

491.8184

0.6469

0.3333

2 0

6

27

"0 0 0 0 0 0"

4

3

1

"InChI=1S/C21H22N2O3S/c24-20(18-19(26-15-23-18)17-7-4-12-27-17)25-14-21(8-10-22-11-9-21)13-16-5-2-1-3-6-16/h1-7,12,15,22H,8-11,13-14H2"

"InChIKey=GYFRZUAEZFAFSB-UHFFFAOYSA-N"

"A1EDC0C6646C3874"

0

null

0

""

"0 0 0 0 0 0"

3.282

null

98

"plus 50 ester 35 unfavorable_heavy_atom_count 13.3333"

"146EDC6819155671"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH2:20]([C:21]3([CH2:22][CH2:23][NH:24][CH2:25][CH2:26]3)[CH2:27][C:28]4=[CH:29][CH:30]=[CH:31][CH:32]=[CH:33]4)O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:20][C:21]3([CH2:22][CH2:23][NH:24][CH2:25][CH2:26]3)[CH2:27][C:28]4=[CH:29][CH:30]=[CH:31][CH:32]=[CH:33]4"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C13H19NO/c15-11-13(6-8-14-9-7-13)10-12-4-2-1-3-5-12/h1-5,14-15H,6-11H2!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C21H22N2O3S/c24-20(18-19(26-15-23-18)17-7-4-12-27-17)25-14-21(8-10-22-11-9-21)13-16-5-2-1-3-6-16/h1-7,12,15,22H,8-11,13-14H2/d+"

"Long-RInChIKey=SA-FUHFF-CJLRAHJQICUTEV-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--GYFRZUAEZFAFSB-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-KHPBHAUUHL-GYFRZUAEZF-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=XGWTZDAVNDZBFAZJM-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"132E0992EECD9AD9"

"OCC1(CCNCC1)CC2=CC=CC=C2"

ENAMINE2019Q4

"EN300-183115"

"InChI=1S/C13H19NO/c15-11-13(6-8-14-9-7-13)10-12-4-2-1-3-5-12/h1-5,14-15H,6-11H2"

"InChIKey=CJLRAHJQICUTEV-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-183115"

304

plus

23,661

"C4A44916F99EDAD2_2D7BDD933CA2FA06_6031_UN"

"C4A44916F99EDAD2"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(C)COCCN3CC4=CC=CC=C4"

"C21H22N2O4S"

398.4758

7

0

7

93.04

0.3333

530.535

0.5796

0.3333

2 0

7

28

"1 0 1 0 0 0"

4

3

1

"InChI=1S/C21H22N2O4S/c1-21(13-25-10-9-23(21)12-16-6-3-2-4-7-16)14-26-20(24)18-19(27-15-22-18)17-8-5-11-28-17/h2-8,11,15H,9-10,12-14H2,1H3"

"InChIKey=MFWZYSCVMIPPAW-UHFFFAOYSA-N"

"C4A44916F99EDAD2"

0

null

0

""

"0 0 0 0 0 0"

2.707

null

105

"plus 50 ester 35 unfavorable_heavy_atom_count 20"

"48669F7D9F3E9F45"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH3:19][C:20]3([CH2:21]O)[CH2:23][O:24][CH2:25][CH2:26][N:27]3[CH2:28][C:29]4=[CH:30][CH:31]=[CH:32][CH:33]=[CH:34]4>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:21][C:20]3([CH3:19])[CH2:23][O:24][CH2:25][CH2:26][N:27]3[CH2:28][C:29]4=[CH:30][CH:31]=[CH:32][CH:33]=[CH:34]4"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C13H19NO2/c1-13(10-15)11-16-8-7-14(13)9-12-5-3-2-4-6-12/h2-6,15H,7-11H2,1H3!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C21H22N2O4S/c1-21(13-25-10-9-23(21)12-16-6-3-2-4-7-16)14-26-20(24)18-19(27-15-22-18)17-8-5-11-28-17/h2-8,11,15H,9-10,12-14H2,1H3/d+"

"Long-RInChIKey=SA-FUHFF-WBPZLUWUMMIRCP-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--MFWZYSCVMIPPAW-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-VGPHMRYNRG-MFWZYSCVMI-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=ILJZMDMBDRPCAMZBY-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"F7B93BB9163DBB0F"

"CC1(CO)COCCN1CC2=CC=CC=C2"

ENAMINE2019Q4

"EN300-129379"

"InChI=1S/C13H19NO2/c1-13(10-15)11-16-8-7-14(13)9-12-5-3-2-4-6-12/h2-6,15H,7-11H2,1H3"

"InChIKey=WBPZLUWUMMIRCP-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-129379"

304

plus

23,667

"B74F7BA6D95FDE18_6481DA43425F57E4_6031_UN"

"B74F7BA6D95FDE18"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC(=C(C=C3)N4CCN(CC4)C5=NC=CC=N5)F"

"C23H20FN5O3S"

465.5011

7

0

10

112.83

0.2174

649.5864

0.4296

0.25

5 0

10

33

"0 0 0 0 0 0"

5

4

1

"InChI=1S/C23H20FN5O3S/c24-17-13-16(14-31-22(30)20-21(32-15-27-20)19-3-1-12-33-19)4-5-18(17)28-8-10-29(11-9-28)23-25-6-2-7-26-23/h1-7,12-13,15H,8-11,14H2"

"InChIKey=KXUWFCHECASNIK-UHFFFAOYSA-N"

"B74F7BA6D95FDE18"

0

null

0

""

"0 0 0 0 0 0"

3.416

null

323

"plus 200 aniline_no_h_newd 25 ester 35 aniline_no_h_ewd 10 unfavorable_heavy_atom_count 53.3333"

"143E5A1DE1C1D7A8"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH2:20]([C:21]3=[CH:22][C:23](=[C:24]([CH:25]=[CH:26]3)[N:27]4[CH2:28][CH2:29][N:30]([CH2:31][CH2:32]4)[C:33]5=[N:34][CH:35]=[CH:36][CH:37]=[N:38]5)[F:39])O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:20][C:21]3=[CH:22][C:23](=[C:24]([CH:25]=[CH:26]3)[N:27]4[CH2:28][CH2:29][N:30]([CH2:31][CH2:32]4)[C:33]5=[N:34][CH:35]=[CH:36][CH:37]=[N:38]5)[F:39]"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C15H17FN4O/c16-13-10-12(11-21)2-3-14(13)19-6-8-20(9-7-19)15-17-4-1-5-18-15/h1-5,10,21H,6-9,11H2!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C23H20FN5O3S/c24-17-13-16(14-31-22(30)20-21(32-15-27-20)19-3-1-12-33-19)4-5-18(17)28-8-10-29(11-9-28)23-25-6-2-7-26-23/h1-7,12-13,15H,8-11,14H2/d+"

"Long-RInChIKey=SA-FUHFF-CQQDGQPDMFMKNQ-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--KXUWFCHECASNIK-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-KNHADUYAGF-KXUWFCHECA-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=BDFHYNJEMXTPRRDYT-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"BE433C6968C016ED"

"OCC1=CC(=C(C=C1)N2CCN(CC2)C3=NC=CC=N3)F"

ENAMINE2019Q4

"EN300-53182"

"InChI=1S/C15H17FN4O/c16-13-10-12(11-21)2-3-14(13)19-6-8-20(9-7-19)15-17-4-1-5-18-15/h1-5,10,21H,6-9,11H2"

"InChIKey=CQQDGQPDMFMKNQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-53182"

304

plus

23,683

"3459AD8D1EC389A7_3D5FED35F6DB5C70_6031_UN"

"3459AD8D1EC389A7"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCCCCCCCCCC3=C(C)C(C(=C(OC)C3=O)OC)=O"

"C27H33NO7S"

515.6202

16

0

9

133.17

0.4815

853.0602

0.2031

0

1 0

9

36

"0 0 0 0 0 0"

3

2

1

"InChI=1S/C27H33NO7S/c1-18-19(23(30)26(33-3)25(32-2)22(18)29)13-10-8-6-4-5-7-9-11-15-34-27(31)21-24(35-17-28-21)20-14-12-16-36-20/h12,14,16-17H,4-11,13,15H2,1-3H3"

"InChIKey=RLUKEJBONBLWCB-UHFFFAOYSA-N"

"F2621C4AD570E278"

2

null

1

"quinone_A(370)"

"0 0 0 0 0 0"

5.38

null

1,508

"divinyl_carbonyl 100 quinone_para 100 ester 35 unfavorable_heavy_atom_count 73.3333 C7 1000 vinyl_ether_thioate_isoamide 100 enol_or_vinyl_ether 100"

"ABD96C5F96B89E7C"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH3:19][O:20][C:21]3=[C:22]([O:23][CH3:24])[C:25](=[O:26])[C:27](=[C:28]([CH3:29])[C:30]3=[O:31])[CH2:32][CH2:33][CH2:34][CH2:35][CH2:36][CH2:37][CH2:38][CH2:39][CH2:40][CH2:41]O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:41][CH2:40][CH2:39][CH2:38][CH2:37][CH2:36][CH2:35][CH2:34][CH2:33][CH2:32][C:27]3=[C:28]([CH3:29])[C:30]([C:21](=[C:22]([O:23][CH3:24])[C:25]3=[O:26])[O:20][CH3:19])=[O:31]"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C19H30O5/c1-14-15(12-10-8-6-4-5-7-9-11-13-20)17(22)19(24-3)18(23-2)16(14)21/h20H,4-13H2,1-3H3!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C27H33NO7S/c1-18-19(23(30)26(33-3)25(32-2)22(18)29)13-10-8-6-4-5-7-9-11-15-34-27(31)21-24(35-17-28-21)20-14-12-16-36-20/h12,14,16-17H,4-11,13,15H2,1-3H3/d+"

"Long-RInChIKey=SA-FUHFF-JGPMMRGNQUBGND-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--RLUKEJBONBLWCB-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-YSQRPBKOPV-RLUKEJBONB-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=BWAHBFRZOSWXLMWEN-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"E79D0B1FDC441D79"

"COC1=C(OC)C(=O)C(=C(C)C1=O)CCCCCCCCCCO"

ENAMINE2019Q4

"EN300-7359600"

"InChI=1S/C19H30O5/c1-14-15(12-10-8-6-4-5-7-9-11-13-20)17(22)19(24-3)18(23-2)16(14)21/h20H,4-13H2,1-3H3"

"InChIKey=JGPMMRGNQUBGND-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-7359600"

304

plus

23,684

"1F29A8D303C44AB7_F9A19304B5C3A26E_6031_UN"

"1F29A8D303C44AB7"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC(=NC(=N3)[N]4N=C(C)C=C4C)C"

"C19H17N5O3S"

395.435

6

0

8

124.17

0.2105

555.6621

0.5132

0

4 0

8

28

"0 0 0 0 0 0"

4

0

"InChI=1S/C19H17N5O3S/c1-11-8-14(22-19(21-11)24-13(3)7-12(2)23-24)9-26-18(25)16-17(27-10-20-16)15-5-4-6-28-15/h4-8,10H,9H2,1-3H3"

"InChIKey=JAHWJACYHBXFQK-UHFFFAOYSA-N"

"1F29A8D303C44AB7"

0

null

0

""

"0 0 0 0 0 0"

2.16

null

205

"plus 150 ester 35 unfavorable_heavy_atom_count 20"

"8FE5854564966E00"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH3:19][C:20]3=[N:21][N:22]([C:23](=[CH:24]3)[CH3:25])[C:26]4=[N:27][C:28](=[CH:29][C:30](=[N:31]4)[CH3:32])[CH2:33]O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:33][C:28]3=[CH:29][C:30](=[N:31][C:26](=[N:27]3)[N:22]4[N:21]=[C:20]([CH3:19])[CH:24]=[C:23]4[CH3:25])[CH3:32]"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C11H14N4O/c1-7-5-10(6-16)13-11(12-7)15-9(3)4-8(2)14-15/h4-5,16H,6H2,1-3H3!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C19H17N5O3S/c1-11-8-14(22-19(21-11)24-13(3)7-12(2)23-24)9-26-18(25)16-17(27-10-20-16)15-5-4-6-28-15/h4-8,10H,9H2,1-3H3/d+"

"Long-RInChIKey=SA-FUHFF-VSSYEESCWBPCOH-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--JAHWJACYHBXFQK-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-WWLKQULEGH-JAHWJACYHB-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=UGYRQUFOPJHNBJNXW-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"2363752E9F5CE367"

"CC1=N[N](C(=C1)C)C2=NC(=CC(=N2)C)CO"

ENAMINE2019Q4

"EN300-7435011"

"InChI=1S/C11H14N4O/c1-7-5-10(6-16)13-11(12-7)15-9(3)4-8(2)14-15/h4-5,16H,6H2,1-3H3"

"InChIKey=VSSYEESCWBPCOH-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-7435011"

304

plus

23,687

"ACFBF233063B218D_D98DD9C3EAD5AA5F_6031_UN"

"ACFBF233063B218D"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4CCN(C3=C(N)C=CC=N3)CC4"

"C19H20N4O3S"

384.452

6

1

8

122.72

0.3158

503.3464

0.6736

0

4 0

8

27

"0 0 0 0 0 0"

4

3

1

"InChI=1S/C19H20N4O3S/c20-14-3-1-7-21-18(14)23-8-5-13(6-9-23)11-25-19(24)16-17(26-12-22-16)15-4-2-10-27-15/h1-4,7,10,12-13H,5-6,8-9,11,20H2"

"InChIKey=NBPPDUFGBCAGTO-UHFFFAOYSA-N"

"ACFBF233063B218D"

0

null

0

""

"0 0 0 0 0 0"

2.508

null

198

"plus 150 ester 35 unfavorable_heavy_atom_count 13.3333"

"00F47B4BCD47D289"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[NH2:19][C:20]3=[C:21]([N:22]=[CH:23][CH:24]=[CH:25]3)[N:26]4[CH2:27][CH2:28][CH:29]([CH2:30]O)[CH2:32][CH2:33]4>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:30][CH:29]4[CH2:28][CH2:27][N:26]([C:21]3=[C:20]([NH2:19])[CH:25]=[CH:24][CH:23]=[N:22]3)[CH2:33][CH2:32]4"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C11H17N3O/c12-10-2-1-5-13-11(10)14-6-3-9(8-15)4-7-14/h1-2,5,9,15H,3-4,6-8,12H2!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C19H20N4O3S/c20-14-3-1-7-21-18(14)23-8-5-13(6-9-23)11-25-19(24)16-17(26-12-22-16)15-4-2-10-27-15/h1-4,7,10,12-13H,5-6,8-9,11,20H2/d+"

"Long-RInChIKey=SA-FUHFF-SBYMDWJJSFUUEI-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--NBPPDUFGBCAGTO-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-RKDKGRHSZM-NBPPDUFGBC-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=NQXYSOCYUDGUKKJDH-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"034F3FE9C04AEB56"

"NC1=C(N=CC=C1)N2CCC(CO)CC2"

ENAMINE2019Q4

"EN300-62129"

"InChI=1S/C11H17N3O/c12-10-2-1-5-13-11(10)14-6-3-9(8-15)4-7-14/h1-2,5,9,15H,3-4,6-8,12H2"

"InChIKey=SBYMDWJJSFUUEI-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-62129"

304

plus

23,689

"B6E15360FF14C952_80A89F07C4BD76A3_6031_UN"

"B6E15360FF14C952"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4=NC3=C(C=CC(=C3)C(F)(F)F)O4"

"C17H9F3N2O4S"

394.3243

5

0

10

106.6

0.1176

552.7618

0.5335

0.25

2 0

10

27

"0 0 0 0 0 0"

3

4

0

"InChI=1S/C17H9F3N2O4S/c18-17(19,20)9-3-4-11-10(6-9)22-13(26-11)7-24-16(23)14-15(25-8-21-14)12-2-1-5-27-12/h1-6,8H,7H2"

"InChIKey=GBTHYTCBXIRYSQ-UHFFFAOYSA-N"

"B6E15360FF14C952"

0

null

0

""

"0 0 0 0 0 0"

2.92

null

98

"plus 50 ester 35 unfavorable_heavy_atom_count 13.3333"

"DAD4738C7529C80D"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH2:20]([C:21]4=[N:22][C:23]3=[C:24]([CH:25]=[CH:26][C:27](=[CH:28]3)[C:29]([F:30])([F:31])[F:32])[O:33]4)O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:20][C:21]4=[N:22][C:23]3=[C:24]([CH:25]=[CH:26][C:27](=[CH:28]3)[C:29]([F:30])([F:31])[F:32])[O:33]4"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C17H9F3N2O4S/c18-17(19,20)9-3-4-11-10(6-9)22-13(26-11)7-24-16(23)14-15(25-8-21-14)12-2-1-5-27-12/h1-6,8H,7H2<>C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)!C9H6F3NO2/c10-9(11,12)5-1-2-7-6(3-5)13-8(4-14)15-7/h1-3,14H,4H2/d-"

"Long-RInChIKey=SA-BUHFF-GBTHYTCBXIRYSQ-UHFFFAOYSA-N--HGWVMBOMOHQWDO-UHFFFAOYSA-N-ACWKKCNXWQTLFP-UHFFFAOYSA-N"

"Short-RInChIKey=SA-BUHFF-GBTHYTCBXI-TZSYJUBTXJ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=ARXFEXZCAMXGLFOHB-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"5A6A792DEE2237AA"

"OCC2=NC1=C(C=CC(=C1)C(F)(F)F)O2"

ENAMINE2019Q4

"EN300-108574"

"InChI=1S/C9H6F3NO2/c10-9(11,12)5-1-2-7-6(3-5)13-8(4-14)15-7/h1-3,14H,4H2"

"InChIKey=ACWKKCNXWQTLFP-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-108574"

304

plus

23,693

"05A198A0B33CC947_79E2F5B1C6A1097E_6031_UN"

"05A198A0B33CC947"

"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3OCC(C)N(C3)CC4=CC=CC=C4"

"C21H22N2O4S"

398.4758

7

0

7

93.04

0.3333

516.6341

0.5796

0.3333

2 0

7

28

"2 0 2 0 0 0"

4

3

1

"InChI=1S/C21H22N2O4S/c1-15-12-25-17(11-23(15)10-16-6-3-2-4-7-16)13-26-21(24)19-20(27-14-22-19)18-8-5-9-28-18/h2-9,14-15,17H,10-13H2,1H3"

"InChIKey=LPDXYGJNYNMGJP-UHFFFAOYSA-N"

"05A198A0B33CC947"

0

null

0

""

"0 0 0 0 0 0"

2.75

null

105

"plus 50 ester 35 unfavorable_heavy_atom_count 20"

"E54389E141B137E1"

"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH3:19][CH:20]3[CH2:21][O:22][CH:23]([CH2:24]O)[CH2:26][N:27]3[CH2:28][C:29]4=[CH:30][CH:31]=[CH:32][CH:33]=[CH:34]4>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:24][CH:23]3[O:22][CH2:21][CH:20]([CH3:19])[N:27]([CH2:26]3)[CH2:28][C:29]4=[CH:30][CH:31]=[CH:32][CH:33]=[CH:34]4"

Mitsunobu Reaction

6,031

47

0

""

"Ph3P"

"902:PPh3/DEAD"

""

0

"RInChI=1.00.1S/C13H19NO2/c1-11-10-16-13(9-15)8-14(11)7-12-5-3-2-4-6-12/h2-6,11,13,15H,7-10H2,1H3!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C21H22N2O4S/c1-15-12-25-17(11-23(15)10-16-6-3-2-4-7-16)13-26-21(24)19-20(27-14-22-19)18-8-5-9-28-18/h2-9,14-15,17H,10-13H2,1H3/d+"

"Long-RInChIKey=SA-FUHFF-NFCNFNOOTWGKSR-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--LPDXYGJNYNMGJP-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-FOZMNVPNHJ-LPDXYGJNYN-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=LKWGEFCHOQPPKLYRX-NUHFFFADPSCTJSA"

"DAC2E62A2A9F4109"

"OC(=O)C1=C(OC=N1)C2=CC=CS2"

ENAMINE2019Q4

"EN300-72222"

"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"

"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-72222"

"A320139BEC3E4877"

"CC1COC(CO)CN1CC2=CC=CC=C2"

ENAMINE2019Q4

"EN300-109399"

"InChI=1S/C13H19NO2/c1-11-10-16-13(9-15)8-14(11)7-12-5-3-2-4-6-12/h2-6,11,13,15H,7-10H2,1H3"

"InChIKey=NFCNFNOOTWGKSR-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-109399"

304

plus

23,694