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    S O O F F F OH
    025
    Name:3-(trifluoromethyl)benzenesulfonic acid
    Formula:C7 H5 F3 O3 S
    SMILES:FC(F)(F)c1cc(ccc1)S(=O)(=O)O
    InChi:InChI=1S/C7H5F3O3S/c8-7(9,10)5-2-1-3-6(4-5)14(11,12)13/h1-4H,(H,11,12,13)
    Definition date:2011-02-25
    Last modified:2012-01-13
    Identifier:3-(trifluoromethyl)benzenesulfonic acid
    NH N H 2 N
    026
    Name:3-(piperazin-1-yl)propan-1-amine
    Formula:C7 H17 N3
    SMILES:N1CCN(CCCN)CC1
    InChi:InChI=1S/C7H17N3/c8-2-1-5-10-6-3-9-4-7-10/h9H,1-8H2
    Definition date:2011-02-25
    Last modified:2012-01-13
    Identifier:3-(piperazin-1-yl)propan-1-amine
    CH 3 H 3 C H 3 C CH 3 O N N N N N H N H N
    027
    Name:7-(4-methylpiperazin-1-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(propan-2-yl)phthalazin-1(2H)-one
    Formula:C20 H27 N7 O
    SMILES:O=C4N(N=C(Nc1nnc(c1)C)c3ccc(N2CCN(C)CC2)cc34)C(C)C
    InChi:InChI=1S/C20H27N7O/c1-13(2)27-20(28)17-12-15(26-9-7-25(4)8-10-26)5-6-16(17)19(24-27)21-18-11-14(3)22-23-18/h5-6,11-13H,7-10H2,1-4H3,(H2,21,22,23,24)
    Definition date:2010-11-09
    Last modified:2011-06-04
    Identifier:7-(4-methylpiperazin-1-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(propan-2-yl)phthalazin-1(2H)-one
    CH 3 P O OH HO P OH HO O OH
    028
    Name:(1-HYDROXYHEPTANE-1,1-DIYL)BIS(PHOSPHONIC ACID)
    Formula:C7 H18 O7 P2
    SMILES:O=P(O)(O)C(O)(CCCCCC)P(=O)(O)O
    InChi:InChI=1S/C7H18O7P2/c1-2-3-4-5-6-7(8,15(9,10)11)16(12,13)14/h8H,2-6H2,1H3,(H2,9,10,11)(H2,12,13,14)
    Definition date:2007-06-28
    Last modified:2011-06-04
    Identifier:(1-hydroxyheptane-1,1-diyl)bis(phosphonic acid)
    N H HN NH 2 O OH
    029
    Name:cis-4-(carbamimidamidomethyl)cyclohexanecarboxylic acid
    Formula:C9 H17 N3 O2
    SMILES:O=C(O)C1CCC(CNC(=[N@H])N)CC1
    InChi:InChI=1S/C9H17N3O2/c10-9(11)12-5-6-1-3-7(4-2-6)8(13)14/h6-7H,1-5H2,(H,13,14)(H4,10,11,12)/t6-,7+
    Definition date:2011-02-25
    Last modified:2012-01-13
    Identifier:cis-4-(carbamimidamidomethyl)cyclohexanecarboxylic acid
    NH O OH
    02A
    Name:(2S)-azetidine-2-carboxylic acid
    Formula:C4 H7 N O2
    SMILES:O=C(O)C1NCC1
    InChi:InChI=1S/C4H7NO2/c6-4(7)3-1-2-5-3/h3,5H,1-2H2,(H,6,7)/t3-/m0/s1
    Definition date:2011-02-25
    Last modified:2012-01-13
    Identifier:(2S)-azetidine-2-carboxylic acid
    S O O H 3 C CH 3 H 3 C O CH 3 OH
    02B
    Name:4-methoxy-2,3,6-trimethylbenzenesulfonic acid
    Formula:C10 H14 O4 S
    SMILES:O=S(=O)(O)c1c(c(c(OC)cc1C)C)C
    InChi:InChI=1S/C10H14O4S/c1-6-5-9(14-4)7(2)8(3)10(6)15(11,12)13/h5H,1-4H3,(H,11,12,13)
    Definition date:2011-02-25
    Last modified:2012-01-13
    Identifier:4-methoxy-2,3,6-trimethylbenzenesulfonic acid
    N S NH 2 HN NH 2
    02C
    Name:2-(aminomethyl)-1,3-thiazole-4-carboximidamide
    Formula:C5 H8 N4 S
    SMILES:n1c(C(=[N@H])N)csc1CN
    InChi:InChI=1S/C5H8N4S/c6-1-4-9-3(2-10-4)5(7)8/h2H,1,6H2,(H3,7,8)
    Definition date:2011-02-25
    Last modified:2012-01-13
    Identifier:2-(aminomethyl)-1,3-thiazole-4-carboximidamide
    S NH NH 2 H 2 N
    02D
    Name:5-(aminomethyl)thiophene-2-carboximidamide
    Formula:C6 H9 N3 S
    SMILES:[N@H]=C(N)c1sc(cc1)CN
    InChi:InChI=1S/C6H9N3S/c7-3-4-1-2-5(10-4)6(8)9/h1-2H,3,7H2,(H3,8,9)
    Definition date:2011-02-25
    Last modified:2012-01-13
    Identifier:5-(aminomethyl)thiophene-2-carboximidamide
    H 2 N HO O P O CH 3 O OH
    02E
    Name:(E,1S)-1-[dihydroxy(diphenoxy)-$l^{5}-phosphanyl]-4-methoxy-but-3-en-1-amine
    Formula:C17 H22 N O5 P
    SMILES:OP(Oc1ccccc1)(Oc2ccccc2)(O)C(N)C\C=C\OC
    InChi:InChI=1S/C17H22NO5P/c1-21-14-8-13-17(18)24(19,20,22-15-9-4-2-5-10-15)23-16-11-6-3-7-12-16/h2-12,14,17,19-20H,13,18H2,1H3/b14-8+/t17-/m0/s1
    Definition date:2011-04-06
    Last modified:2012-01-13
    Identifier:[(1S,3E)-1-amino-4-methoxybut-3-en-1-yl](dihydroxy)diphenoxy-lambda~5~-phosphane
    P H 3 C O NH 2 O OH HO
    02F
    Name:[(1S)-1-amino-4-methoxybutyl]phosphonic acid
    Formula:C5 H14 N O4 P
    SMILES:O=P(O)(O)C(N)CCCOC
    InChi:InChI=1S/C5H14NO4P/c1-10-4-2-3-5(6)11(7,8)9/h5H,2-4,6H2,1H3,(H2,7,8,9)/t5-/m0/s1
    Definition date:2011-04-06
    Last modified:2012-01-13
    Identifier:[(1S)-1-amino-4-methoxybutyl]phosphonic acid
    OH O HS OH
    02G
    Name:(3S,4E)-3-hydroxy-7-sulfanylhept-4-enoic acid
    Formula:C7 H12 O3 S
    SMILES:O=C(O)CC(O)/C=C/CCS
    InChi:InChI=1S/C7H12O3S/c8-6(5-7(9)10)3-1-2-4-11/h1,3,6,8,11H,2,4-5H2,(H,9,10)/b3-1+/t6-/m1/s1
    Definition date:2011-05-04
    Last modified:2011-08-19
    Identifier:(3S,4E)-3-hydroxy-7-sulfanylhept-4-enoic acid
    HO N NH 2 H 2 N
    02H
    Name:(2S,3S,5S)-2,5-diamino-6-phenyl-1-[4-(pyridin-3-yl)phenyl]hexan-3-ol
    Formula:C23 H27 N3 O
    SMILES:OC(CC(N)Cc1ccccc1)C(N)Cc3ccc(c2cccnc2)cc3
    InChi:InChI=1S/C23H27N3O/c24-21(13-17-5-2-1-3-6-17)15-23(27)22(25)14-18-8-10-19(11-9-18)20-7-4-12-26-16-20/h1-12,16,21-23,27H,13-15,24-25H2/t21-,22-,23-/m0/s1
    Definition date:2011-06-03
    Last modified:2012-04-06
    Identifier:(2S,3S,5S)-2,5-diamino-6-phenyl-1-[4-(pyridin-3-yl)phenyl]hexan-3-ol
    O O O HO OH OH P N N H 2 N N N
    02I
    Name:(6S,7S,8S,10R)-4-amino-8-hydroxy-7,8,9,10-tetrahydro-6H-7,10-epoxyazepino[1,2-e]purin-6-yl dihydrogen phosphate
    Formula:C10 H12 N5 O6 P
    SMILES:O=P(O)(O)OC3c2nc1c(ncnc1N)n2C4OC3C(O)C4
    InChi:InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15-4-1-3(16)6(20-4)7(10(15)14-5)21-22(17,18)19/h2-4,6-7,16H,1H2,(H2,11,12,13)(H2,17,18,19)/t3-,4+,6-,7+/m0/s1
    Definition date:2011-07-27
    Last modified:2012-06-22
    Identifier:(6S,7S,8S,10R)-4-amino-8-hydroxy-7,8,9,10-tetrahydro-6H-7,10-epoxyazepino[1,2-e]purin-6-yl dihydrogen phosphate
    H 3 C O N O HO
    02J
    Name:5-methyl-1,2-oxazole-3-carboxylic acid
    Formula:C5 H5 N O3
    SMILES:O=C(O)c1noc(c1)C
    InChi:InChI=1S/C5H5NO3/c1-3-2-4(5(7)8)6-9-3/h2H,1H3,(H,7,8)
    Definition date:2011-06-17
    Last modified:2012-06-08
    Identifier:5-methyl-1,2-oxazole-3-carboxylic acid
    O H 2 N HO
    02K
    Name:1-aminocyclohexanecarboxylic acid
    Formula:C7 H13 N O2
    SMILES:O=C(O)C1(N)CCCCC1
    InChi:InChI=1S/C7H13NO2/c8-7(6(9)10)4-2-1-3-5-7/h1-5,8H2,(H,9,10)
    Definition date:2011-06-15
    Last modified:2011-10-28
    Identifier:1-aminocyclohexanecarboxylic acid
    H 2 N O HN CH 3 CH 3 CH 3 O HO
    02L
    Name:N-(2,2-dimethylpropyl)-L-asparagine
    Formula:C9 H18 N2 O3
    SMILES:O=C(NCC(C)(C)C)CC(N)C(=O)O
    InChi:InChI=1S/C9H18N2O3/c1-9(2,3)5-11-7(12)4-6(10)8(13)14/h6H,4-5,10H2,1-3H3,(H,11,12)(H,13,14)/t6-/m0/s1
    Synonyms:N-beta-neopentyl asparagine
    Definition date:2011-06-17
    Last modified:2012-06-08
    Identifier:N-(2,2-dimethylpropyl)-L-asparagine
    NH 2 CH 3
    02N
    Name:1-(4-methylphenyl)methanamine
    Formula:C8 H11 N
    SMILES:NCc1ccc(cc1)C
    InChi:InChI=1S/C8H11N/c1-7-2-4-8(6-9)5-3-7/h2-5H,6,9H2,1H3
    Definition date:2011-06-17
    Last modified:2012-06-08
    Identifier:1-(4-methylphenyl)methanamine
    H 3 C H 3 C CH 3 N N O NH 2 O OH
    02O
    Name:3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-L-alanine
    Formula:C9 H15 N3 O3
    SMILES:O=C(O)C(N)Cc1nc(no1)C(C)(C)C
    InChi:InChI=1S/C9H15N3O3/c1-9(2,3)8-11-6(15-12-8)4-5(10)7(13)14/h5H,4,10H2,1-3H3,(H,13,14)/t5-/m0/s1
    Definition date:2011-06-21
    Last modified:2012-06-08
    Identifier:3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-L-alanine
    O CH 3 + N HN Cl NH 2 N O
    02P
    Name:D-phenylalanyl-N-[(4-chloro-1-methylpyridinium-2-yl)methyl]-L-prolinamide
    Formula:C21 H26 Cl N4 O2
    SMILES:O=C(NCc1[n+](ccc(Cl)c1)C)C3N(C(=O)C(N)Cc2ccccc2)CCC3
    InChi:InChI=1S/C21H25ClN4O2/c1-25-11-9-16(22)13-17(25)14-24-20(27)19-8-5-10-26(19)21(28)18(23)12-15-6-3-2-4-7-15/h2-4,6-7,9,11,13,18-19H,5,8,10,12,14,23H2,1H3/p+1/t18-,19+/m1/s1
    Definition date:2011-03-18
    Last modified:2012-03-02
    Identifier:D-phenylalanyl-N-[(4-chloro-1-methylpyridinium-2-yl)methyl]-L-prolinamide
    CH 3 O HO
    02Q
    Name:3-(2-methylphenyl)propanoic acid
    Formula:C10 H12 O2
    SMILES:O=C(O)CCc1ccccc1C
    InChi:InChI=1S/C10H12O2/c1-8-4-2-3-5-9(8)6-7-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)
    Definition date:2011-06-24
    Last modified:2012-01-13
    Identifier:3-(2-methylphenyl)propanoic acid
    H 2 N Cl
    02R
    Name:1-(2-chlorophenyl)methanamine
    Formula:C7 H8 Cl N
    SMILES:Clc1ccccc1CN
    InChi:InChI=1S/C7H8ClN/c8-7-4-2-1-3-6(7)5-9/h1-4H,5,9H2
    Definition date:2011-06-24
    Last modified:2012-01-13
    Identifier:1-(2-chlorophenyl)methanamine
    O OH O
    02S
    Name:4-(benzyloxy)benzoic acid
    Formula:C14 H12 O3
    SMILES:O=C(O)c2ccc(OCc1ccccc1)cc2
    InChi:InChI=1S/C14H12O3/c15-14(16)12-6-8-13(9-7-12)17-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,15,16)
    Definition date:2011-06-27
    Last modified:2012-01-13
    Identifier:4-(benzyloxy)benzoic acid
    CH 3 S H 2 N
    02T
    Name:1-(3-methylthiophen-2-yl)methanamine
    Formula:C6 H9 N S
    SMILES:s1c(c(cc1)C)CN
    InChi:InChI=1S/C6H9NS/c1-5-2-3-8-6(5)4-7/h2-3H,4,7H2,1H3
    Definition date:2011-06-27
    Last modified:2012-01-13
    Identifier:1-(3-methylthiophen-2-yl)methanamine
    H 3 C CH 3 OH O
    02U
    Name:14-methylhexadec-9-enoic acid
    Formula:C17 H32 O2
    SMILES:O=C(O)CCCCCCC/C=C/CCCC(C)CC
    InChi:InChI=1S/C17H32O2/c1-3-16(2)14-12-10-8-6-4-5-7-9-11-13-15-17(18)19/h6,8,16H,3-5,7,9-15H2,1-2H3,(H,18,19)
    Definition date:2011-06-10
    Last modified:2011-09-30
    Identifier:14-methylhexadec-9-enoic acid
    169117
    PDB entries from 2020-09-23