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    O O H 3 C NH CH 3 OH
    049
    Name:2-(acetylamino)-4,5-anhydro-1,2-dideoxy-4-methyl-1-phenyl-D-xylitol
    Formula:C14 H19 N O3
    SMILES:O=C(NC(C(O)C1(OC1)C)Cc2ccccc2)C
    InChi:InChI=1S/C14H19NO3/c1-10(16)15-12(13(17)14(2)9-18-14)8-11-6-4-3-5-7-11/h3-7,12-13,17H,8-9H2,1-2H3,(H,15,16)/t12-,13+,14+/m0/s1
    Definition date:2011-11-18
    Last modified:2012-02-24
    Identifier:2-(acetylamino)-4,5-anhydro-1,2-dideoxy-4-methyl-1-phenyl-D-xylitol
    S N N N N N H NH S S O O
    04A
    Name:N,N'-[sulfanediylbis(ethane-2,1-diyl-1,3,4-thiadiazole-5,2-diyl)]bis(2-phenylacetamide)
    Formula:C24 H24 N6 O2 S3
    SMILES:O=C(Nc1nnc(s1)CCSCCc2nnc(s2)NC(=O)Cc3ccccc3)Cc4ccccc4
    InChi:InChI=1S/C24H24N6O2S3/c31-19(15-17-7-3-1-4-8-17)25-23-29-27-21(34-23)11-13-33-14-12-22-28-30-24(35-22)26-20(32)16-18-9-5-2-6-10-18/h1-10H,11-16H2,(H,25,29,31)(H,26,30,32)
    Synonyms:BPTES
    Definition date:2011-11-22
    Last modified:2020-06-17
    Identifier:N,N'-[sulfanediylbis(ethane-2,1-diyl-1,3,4-thiadiazole-5,2-diyl)]bis(2-phenylacetamide)
    NH 2 OH CH 3 HO
    04B
    Name:2-amino-1,2,4-trideoxy-4-methyl-1-phenyl-D-xylitol
    Formula:C12 H19 N O2
    SMILES:OCC(C)C(O)C(N)Cc1ccccc1
    InChi:InChI=1S/C12H19NO2/c1-9(8-14)12(15)11(13)7-10-5-3-2-4-6-10/h2-6,9,11-12,14-15H,7-8,13H2,1H3/t9-,11+,12+/m1/s1
    Definition date:2011-12-27
    Last modified:2012-07-17
    Identifier:2-amino-1,2,4-trideoxy-4-methyl-1-phenyl-D-xylitol
    CH 3 CH 3 O NH HO O OH O N O N H O CH 3 N H
    04C
    Name:1,2,4-trideoxy-4-methyl-2-{[N-(morpholin-4-ylacetyl)-L-alanyl-O-methyl-L-tyrosyl]amino}-1-phenyl-D-xylitol
    Formula:C31 H44 N4 O7
    SMILES:O=C(NC(C(=O)NC(C(=O)NC(Cc1ccccc1)C(O)C(C)CO)Cc2ccc(OC)cc2)C)CN3CCOCC3
    InChi:InChI=1S/C31H44N4O7/c1-21(20-36)29(38)26(17-23-7-5-4-6-8-23)33-31(40)27(18-24-9-11-25(41-3)12-10-24)34-30(39)22(2)32-28(37)19-35-13-15-42-16-14-35/h4-12,21-22,26-27,29,36,38H,13-20H2,1-3H3,(H,32,37)(H,33,40)(H,34,39)/t21-,22+,26+,27+,29+/m1/s1
    Definition date:2011-12-29
    Last modified:2012-02-24
    Identifier:1,2,4-trideoxy-4-methyl-2-{[N-(morpholin-4-ylacetyl)-L-alanyl-O-methyl-L-tyrosyl]amino}-1-phenyl-D-xylitol
    NH 2 HO HO CH 3 CH 3 CH 3
    04D
    Name:(2R,3R,4S)-4-amino-2,6-dimethylheptane-1,3-diol
    Formula:C9 H21 N O2
    SMILES:OCC(C(O)C(N)CC(C)C)C
    InChi:InChI=1S/C9H21NO2/c1-6(2)4-8(10)9(12)7(3)5-11/h6-9,11-12H,4-5,10H2,1-3H3/t7-,8+,9-/m1/s1
    Definition date:2012-01-10
    Last modified:2012-02-03
    Identifier:(2R,3R,4S)-4-amino-2,6-dimethylheptane-1,3-diol
    O I OH
    04E
    Name:iodoacetic acid
    Formula:C2 H3 I O2
    SMILES:ICC(=O)O
    InChi:InChI=1S/C2H3IO2/c3-1-2(4)5/h1H2,(H,4,5)
    Definition date:2012-05-07
    Identifier:iodoacetic acid
    NH 2 OH HN O S O O HO
    04F
    Name:(1S,2S)-2-amino-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
    Formula:C7 H14 N2 O5 S
    SMILES:O=C1NCCC1CC(N)C(O)S(=O)(=O)O
    InChi:InChI=1S/C7H14N2O5S/c8-5(7(11)15(12,13)14)3-4-1-2-9-6(4)10/h4-5,7,11H,1-3,8H2,(H,9,10)(H,12,13,14)/t4-,5-,7?/m0/s1
    Definition date:2012-06-20
    Last modified:2012-08-31
    Release date:2012-08-31
    Identifier:(1S,2S)-2-amino-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
    OH O N O
    04G
    Name:7-hydroxy-3H-phenoxazin-3-one
    Formula:C12 H7 N O3
    SMILES:O=C2C=CC1=Nc3c(OC1=C2)cc(O)cc3
    InChi:InChI=1S/C12H7NO3/c14-7-1-3-9-11(5-7)16-12-6-8(15)2-4-10(12)13-9/h1-6,14H
    Synonyms:RESORUFIN
    Definition date:2011-10-19
    Last modified:2012-05-25
    Identifier:7-hydroxy-3H-phenoxazin-3-one
    H 2 N N NH 2 HN
    04H
    Name:(3S)-3-(aminomethyl)piperidine-1-carboximidamide
    Formula:C7 H16 N4
    SMILES:[N@H]=C(N)N1CCCC(CN)C1
    InChi:InChI=1S/C7H16N4/c8-4-6-2-1-3-11(5-6)7(9)10/h6H,1-5,8H2,(H3,9,10)/t6-/m0/s1
    Definition date:2012-06-24
    Last modified:2014-09-05
    Identifier:(3S)-3-(aminomethyl)piperidine-1-carboximidamide
    HO O H 2 N NH 2 N H N N N OH O N O N H
    04J
    Name:Aminopterin
    Formula:C19 H20 N8 O5
    SMILES:O=C(O)C(NC(=O)c1ccc(cc1)NCc2nc3c(nc2)nc(nc3N)N)CCC(=O)O
    InChi:InChI=1S/C19H20N8O5/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29/h1-4,8,12,22H,5-7H2,(H,25,30)(H,28,29)(H,31,32)(H4,20,21,23,26,27)/t12-/m0/s1
    Synonyms:N-(4-{[(2,4-diaminopteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid
    Definition date:2011-11-23
    Last modified:2020-06-17
    Release date:2013-08-07
    Identifier:N-(4-{[(2,4-diaminopteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid
    CH 3 O N CH 3 O CH 3 F N N N O N H
    04K
    Name:2-({4-[2-(diethylamino)ethoxy]phenyl}amino)-6-(4-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one
    Formula:C26 H28 F N5 O3
    SMILES:Fc4ccc(OC3=Cc1c(nc(nc1)Nc2ccc(OCCN(CC)CC)cc2)N(C3=O)C)cc4
    InChi:InChI=1S/C26H28FN5O3/c1-4-32(5-2)14-15-34-21-12-8-20(9-13-21)29-26-28-17-18-16-23(25(33)31(3)24(18)30-26)35-22-10-6-19(27)7-11-22/h6-13,16-17H,4-5,14-15H2,1-3H3,(H,28,29,30)
    Definition date:2010-11-09
    Last modified:2011-06-04
    Identifier:2-({4-[2-(diethylamino)ethoxy]phenyl}amino)-6-(4-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one
    O H 3 C HN N N NH N H O
    04L
    Name:2-methyl-N-(2-phenyl-3H-imidazo[4,5-b]pyridin-6-yl)-5-{[(2E)-3-phenylprop-2-enoyl]amino}benzamide
    Formula:C29 H23 N5 O2
    SMILES:O=C(\C=C\c1ccccc1)Nc2cc(c(cc2)C)C(=O)Nc4cc5nc(c3ccccc3)nc5nc4
    InChi:InChI=1S/C29H23N5O2/c1-19-12-14-22(31-26(35)15-13-20-8-4-2-5-9-20)16-24(19)29(36)32-23-17-25-28(30-18-23)34-27(33-25)21-10-6-3-7-11-21/h2-18H,1H3,(H,31,35)(H,32,36)(H,30,33,34)/b15-13+
    Definition date:2010-11-09
    Last modified:2011-06-04
    Identifier:2-methyl-N-(2-phenyl-3H-imidazo[4,5-b]pyridin-6-yl)-5-{[(2E)-3-phenylprop-2-enoyl]amino}benzamide
    O O O N S HO O O O H 3 C
    04M
    Name:5-(morpholin-4-ylsulfonyl)-2-{[3-(octyloxy)benzyl]oxy}benzoic acid
    Formula:C26 H35 N O7 S
    SMILES:O=S(=O)(N1CCOCC1)c3cc(C(=O)O)c(OCc2cccc(OCCCCCCCC)c2)cc3
    InChi:InChI=1S/C26H35NO7S/c1-2-3-4-5-6-7-15-33-22-10-8-9-21(18-22)20-34-25-12-11-23(19-24(25)26(28)29)35(30,31)27-13-16-32-17-14-27/h8-12,18-19H,2-7,13-17,20H2,1H3,(H,28,29)
    Synonyms:BPH-1158
    Definition date:2011-06-16
    Last modified:2016-09-02
    Release date:2016-09-07
    Identifier:5-(morpholin-4-ylsulfonyl)-2-{[3-(octyloxy)benzyl]oxy}benzoic acid
    O O O OH NH 2 OH
    04N
    Name:2-amino-2-deoxy-4,6-O-(phenylmethylidene)-alpha-D-glucopyranose
    Formula:C13 H17 N O5
    SMILES:O1C(O)C(N)C(O)C2OC(OCC12)c3ccccc3
    InChi:InChI=1S/C13H17NO5/c14-9-10(15)11-8(18-12(9)16)6-17-13(19-11)7-4-2-1-3-5-7/h1-5,8-13,15-16H,6,14H2/t8-,9-,10-,11-,12+,13-/m1/s1
    Definition date:2012-07-26
    Last modified:2014-09-05
    Release date:2013-08-07
    Identifier:2-amino-4,6-O-benzylidene-2-deoxy-alpha-D-glucopyranose
    O O O OH NH 2 OH
    04O
    Name:2-amino-2-deoxy-4,6-O-[(1R)-3-phenylpropylidene]-alpha-D-glucopyranose
    Formula:C15 H21 N O5
    SMILES:O1C(O)C(N)C(O)C2OC(OCC12)CCc3ccccc3
    InChi:InChI=1S/C15H21NO5/c16-12-13(17)14-10(20-15(12)18)8-19-11(21-14)7-6-9-4-2-1-3-5-9/h1-5,10-15,17-18H,6-8,16H2/t10-,11-,12-,13-,14-,15+/m1/s1
    Definition date:2012-07-26
    Last modified:2014-09-05
    Release date:2013-08-07
    Identifier:2-amino-2-deoxy-4,6-O-[(1R)-3-phenylpropylidene]-alpha-D-glucopyranose
    N NH H 2 N HO
    04P
    Name:(3R)-3-(hydroxymethyl)piperidine-1-carboximidamide
    Formula:C7 H15 N3 O
    SMILES:[N@H]=C(N)N1CCCC(CO)C1
    InChi:InChI=1S/C7H15N3O/c8-7(9)10-3-1-2-6(4-10)5-11/h6,11H,1-5H2,(H3,8,9)/t6-/m1/s1
    Definition date:2012-06-22
    Last modified:2014-09-05
    Identifier:(3R)-3-(hydroxymethyl)piperidine-1-carboximidamide
    HN OH O
    04Q
    Name:N-benzylglycine
    Formula:C9 H11 N O2
    SMILES:O=C(O)CNCc1ccccc1
    InChi:InChI=1S/C9H11NO2/c11-9(12)7-10-6-8-4-2-1-3-5-8/h1-5,10H,6-7H2,(H,11,12)
    Definition date:2012-06-22
    Last modified:2014-09-05
    Identifier:N-benzylglycine
    OH O F N N F F
    04R
    Name:[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetic acid
    Formula:C10 H11 F3 N2 O2
    SMILES:FC(F)(F)c1nn(c2c1CCCC2)CC(=O)O
    InChi:InChI=1S/C10H11F3N2O2/c11-10(12,13)9-6-3-1-2-4-7(6)15(14-9)5-8(16)17/h1-5H2,(H,16,17)
    Definition date:2012-08-01
    Last modified:2012-08-03
    Identifier:[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetic acid
    H 2 N N H
    04S
    Name:(3R)-pyrrolidin-3-amine
    Formula:C4 H10 N2
    SMILES:NC1CCNC1
    InChi:InChI=1S/C4H10N2/c5-4-1-2-6-3-4/h4,6H,1-3,5H2/t4-/m1/s1
    Definition date:2012-08-01
    Last modified:2012-08-03
    Identifier:(3R)-pyrrolidin-3-amine
    _ O O H 3 C N H N H O + N CH 3 O O S
    04T
    Name:N-(4-{[4-(methylsulfonyl)-2-nitrophenyl]amino}phenyl)acetamide
    Formula:C15 H15 N3 O5 S
    SMILES:O=S(=O)(c2cc(c(Nc1ccc(NC(=O)C)cc1)cc2)[N+]([O-])=O)C
    InChi:InChI=1S/C15H15N3O5S/c1-10(19)16-11-3-5-12(6-4-11)17-14-8-7-13(24(2,22)23)9-15(14)18(20)21/h3-9,17H,1-2H3,(H,16,19)
    Definition date:2012-09-26
    Last modified:2013-12-20
    Release date:2013-12-25
    Identifier:N-(4-{[4-(methylsulfonyl)-2-nitrophenyl]amino}phenyl)acetamide
    O N + N HN NH HO
    04U
    Name:azanylidene-[(3S,5S)-5-carboxypyrrolidin-3-yl]imino-azanium
    Formula:C5 H9 N4 O2
    SMILES:O=C(O)C1NCC(/N=[N+]=[N@H])C1
    InChi:InChI=1S/C5H8N4O2/c6-9-8-3-1-4(5(10)11)7-2-3/h3-4,6-7H,1-2H2/p+1/t3-,4-/m0/s1
    Definition date:2012-10-02
    Last modified:2019-04-14
    Release date:2013-03-13
    Identifier:(4S)-4-triaza-1,2-dien-2-ium-1-yl-L-proline
    NH NH HO
    04V
    Name:(2S)-pyrrolidine-2-carboximidic acid
    Formula:C5 H10 N2 O
    SMILES:[N@H]=C(O)C1NCCC1
    InChi:InChI=1S/C5H10N2O/c6-5(8)4-2-1-3-7-4/h4,7H,1-3H2,(H2,6,8)/t4-/m0/s1
    Definition date:2012-10-02
    Last modified:2019-04-14
    Release date:2013-03-13
    Identifier:(2S)-pyrrolidine-2-carboximidic acid
    + N O O CH 3 _ O O O HO
    04W
    Name:2-{[3-(decyloxy)benzyl]oxy}-5-nitrobenzoic acid
    Formula:C24 H31 N O6
    SMILES:[O-][N+](=O)c2ccc(OCc1cccc(OCCCCCCCCCC)c1)c(c2)C(=O)O
    InChi:InChI=1S/C24H31NO6/c1-2-3-4-5-6-7-8-9-15-30-21-12-10-11-19(16-21)18-31-23-14-13-20(25(28)29)17-22(23)24(26)27/h10-14,16-17H,2-9,15,18H2,1H3,(H,26,27)
    Synonyms:BPH-1186
    Definition date:2011-06-17
    Last modified:2016-09-02
    Release date:2016-09-07
    Identifier:2-{[3-(decyloxy)benzyl]oxy}-5-nitrobenzoic acid
    N O NH O OH
    04X
    Name:(2S)-5-(morpholin-4-ylmethyl)-1,2,3,6-tetrahydropyridine-2-carboxylic acid
    Formula:C11 H18 N2 O3
    SMILES:O=C(O)C1NCC(=CC1)CN2CCOCC2
    InChi:InChI=1S/C11H18N2O3/c14-11(15)10-2-1-9(7-12-10)8-13-3-5-16-6-4-13/h1,10,12H,2-8H2,(H,14,15)/t10-/m0/s1
    Definition date:2014-06-19
    Last modified:2014-09-05
    Release date:2014-07-30
    Identifier:(2S)-5-(morpholin-4-ylmethyl)-1,2,3,6-tetrahydropyridine-2-carboxylic acid
    H 3 C O NH 2 O N H S O NH 2 S O N
    04Z
    Name:4-{[4-amino-5-(3-methoxybenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide
    Formula:C17 H16 N4 O4 S2
    SMILES:O=S(=O)(N)c3ccc(Nc1nc(c(s1)C(=O)c2cccc(OC)c2)N)cc3
    InChi:InChI=1S/C17H16N4O4S2/c1-25-12-4-2-3-10(9-12)14(22)15-16(18)21-17(26-15)20-11-5-7-13(8-6-11)27(19,23)24/h2-9H,18H2,1H3,(H,20,21)(H2,19,23,24)
    Definition date:2011-03-29
    Last modified:2012-10-26
    Release date:2012-10-26
    Identifier:4-{[4-amino-5-(3-methoxybenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide
    169117
    PDB entries from 2020-09-23