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1X0
1X0
Name:(2S)-2-aminooct-7-enoic acid
Formula:C8 H15 N O2
SMILES:O=C(O)C(N)CCCC/C=C
InChi:InChI=1S/C8H15NO2/c1-2-3-4-5-6-7(9)8(10)11/h2,7H,1,3-6,9H2,(H,10,11)/t7-/m0/s1
Definition date:2013-07-22
Last modified:2013-08-02
Release date:2013-08-07
Identifier:(2S)-2-aminooct-7-enoic acid
1X1
1X1
Name:3,4-dihydroisoquinoline-2(1H)-carboxylic acid
Formula:C10 H11 N O2
SMILES:O=C(O)N2Cc1c(cccc1)CC2
InChi:InChI=1S/C10H11NO2/c12-10(13)11-6-5-8-3-1-2-4-9(8)7-11/h1-4H,5-7H2,(H,12,13)
Definition date:2013-07-22
Last modified:2013-08-02
Release date:2013-08-07
Identifier:3,4-dihydroisoquinoline-2(1H)-carboxylic acid
1X3
1X3
Name:(2R,6S,13aR,14aR,16aS)-6-{[(cyclopentyloxy)carbonyl]amino}-14a-[(cyclopropylsulfonyl)carbamoyl]-5,16-dioxooctadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-2-yl 3,4-dihydroisoquinoline-2(1H)-carboxylate
Formula:C37 H51 N5 O9 S
SMILES:O=S(=O)(NC(=O)C23NC(=O)C6N(C(=O)C(NC(=O)OC1CCCC1)CCCCCCCC3C2)CC(OC(=O)N5Cc4c(cccc4)CC5)C6)C7CC7
InChi:InChI=1S/C37H51N5O9S/c43-32-31-20-28(51-36(47)41-19-18-24-10-6-7-11-25(24)22-41)23-42(31)33(44)30(38-35(46)50-27-13-8-9-14-27)15-5-3-1-2-4-12-26-21-37(26,39-32)34(45)40-52(48,49)29-16-17-29/h6-7,10-11,26-31H,1-5,8-9,12-23H2,(H,38,46)(H,39,43)(H,40,45)/t26-,28-,30+,31+,37-/m1/s1
Definition date:2013-07-22
Last modified:2013-08-02
Release date:2013-08-07
Identifier:(2R,6S,13aR,14aR,16aS)-6-{[(cyclopentyloxy)carbonyl]amino}-14a-[(cyclopropylsulfonyl)carbamoyl]-5,16-dioxooctadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-2-yl 3,4-dihydroisoquinoline-2(1H)-carboxylate
1XA
1XA
Name:3-methyl-4-phenyl-1,2-oxazol-5-amine
Formula:C10 H10 N2 O
SMILES:n2oc(c(c1ccccc1)c2C)N
InChi:InChI=1S/C10H10N2O/c1-7-9(10(11)13-12-7)8-5-3-2-4-6-8/h2-6H,11H2,1H3
Definition date:2013-07-24
Last modified:2013-08-02
Release date:2013-08-07
Identifier:3-methyl-4-phenyl-1,2-oxazol-5-amine
1XB
1XB
Name:2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-[1,2]oxazolo[5,4-c]thieno[2,3-e]azepin-6-yl]acetamide
Formula:C20 H18 Cl N3 O2 S
SMILES:Clc4ccc(C2=NC(c1onc(c1c3sc(c(c23)C)C)C)CC(=O)N)cc4
InChi:InChI=1S/C20H18ClN3O2S/c1-9-11(3)27-20-16(9)18(12-4-6-13(21)7-5-12)23-14(8-15(22)25)19-17(20)10(2)24-26-19/h4-7,14H,8H2,1-3H3,(H2,22,25)/t14-/m0/s1
Definition date:2013-07-24
Last modified:2013-08-02
Release date:2013-08-07
Identifier:2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-[1,2]oxazolo[5,4-c]thieno[2,3-e]azepin-6-yl]acetamide
1Y3
1Y3
Name:(3S,7R,8aR)-7-ethoxyoctahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid
Formula:C10 H18 N2 O3
SMILES:O=C(O)C1NCC2N(C1)CC(OCC)C2
InChi:InChI=1S/C10H18N2O3/c1-2-15-8-3-7-4-11-9(10(13)14)6-12(7)5-8/h7-9,11H,2-6H2,1H3,(H,13,14)/t7-,8-,9+/m1/s1
Definition date:2013-07-30
Last modified:2013-08-02
Release date:2013-08-07
Identifier:(3S,7R,8aR)-7-ethoxyoctahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid
1Y5
1Y5
Name:(1R)-1,2,3,4-tetrahydronaphthalen-1-amine
Formula:C10 H13 N
SMILES:c1ccc2c(c1)CCCC2N
InChi:InChI=1S/C10H13N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-2,4,6,10H,3,5,7,11H2/t10-/m1/s1
Definition date:2013-07-31
Last modified:2013-08-02
Release date:2013-08-07
Identifier:(1R)-1,2,3,4-tetrahydronaphthalen-1-amine
N2I
N2I
Name:N-(naphthalen-2-yl)methanimine
Formula:C11 H9 N
SMILES:N(=C)c2ccc1c(cccc1)c2
InChi:InChI=1S/C11H9N/c1-12-11-7-6-9-4-2-3-5-10(9)8-11/h2-8H,1H2
Definition date:2013-03-28
Last modified:2013-08-02
Release date:2013-08-07
Identifier:N-(naphthalen-2-yl)methanimine
NNQ
NNQ
Name:2-nonylquinolin-4(1H)-one
Formula:C18 H25 N O
SMILES:O=C2c1c(cccc1)NC(=C2)CCCCCCCCC
InChi:InChI=1S/C18H25NO/c1-2-3-4-5-6-7-8-11-15-14-18(20)16-12-9-10-13-17(16)19-15/h9-10,12-14H,2-8,11H2,1H3,(H,19,20)
Definition date:2013-06-20
Last modified:2013-08-02
Release date:2013-08-07
Identifier:2-nonylquinolin-4(1H)-one
NNV
NNV
Name:(1R,5aS,6R)-1,2,5,5a,6,7-hexahydrophenazine-1,6-dicarboxylic acid
Formula:C14 H14 N2 O4
SMILES:O=C(O)C3C=2N=C1C=CCC(C(=O)O)C1NC=2C=CC3
InChi:InChI=1S/C14H14N2O4/c17-13(18)7-3-1-5-9-11(7)16-10-6-2-4-8(14(19)20)12(10)15-9/h1-2,5-8,11,16H,3-4H2,(H,17,18)(H,19,20)/t7-,8-,11+/m1/s1
Definition date:2012-10-24
Last modified:2013-08-02
Release date:2013-08-07
Identifier:(1R,5aS,6R)-1,2,5,5a,6,7-hexahydrophenazine-1,6-dicarboxylic acid
ON0
ON0
Name:(1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-4,6-O-benzylidene-2-deoxy-alpha-D-glucopyranoside
Formula:C30 H49 N5 O14
SMILES:O4C(OC3C(N)CC(N)C(O)C3OC2OC(CO)C(OC1OC(CN)C(O)C(O)C1N)C2O)C(N)C(O)C5OC(OCC45)c6ccccc6
InChi:InChI=1S/C30H49N5O14/c31-7-13-19(38)20(39)16(34)28(43-13)48-24-14(8-36)44-30(22(24)41)49-26-18(37)11(32)6-12(33)23(26)46-29-17(35)21(40)25-15(45-29)9-42-27(47-25)10-4-2-1-3-5-10/h1-5,11-30,36-41H,6-9,31-35H2/t11-,12+,13+,14-,15-,16-,17-,18+,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30+/m1/s1
Definition date:2012-07-26
Last modified:2013-08-02
Release date:2013-08-07
Identifier:(1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-2-deoxy-4,6-O-(phenylmethylidene)-alpha-D-glucopyranoside
Q05
Q05
Name:6-{[3-({[2-(3-fluorophenyl)ethyl]amino}methyl)phenoxy]methyl}-4-methylpyridin-2-amine
Formula:C22 H24 F N3 O
SMILES:Fc1cccc(c1)CCNCc3cc(OCc2nc(N)cc(c2)C)ccc3
InChi:InChI=1S/C22H24FN3O/c1-16-10-20(26-22(24)11-16)15-27-21-7-3-5-18(13-21)14-25-9-8-17-4-2-6-19(23)12-17/h2-7,10-13,25H,8-9,14-15H2,1H3,(H2,24,26)
Definition date:2013-03-28
Last modified:2013-08-02
Release date:2013-08-07
Identifier:6-{[3-({[2-(3-fluorophenyl)ethyl]amino}methyl)phenoxy]methyl}-4-methylpyridin-2-amine
Q10
Q10
Name:6-{[3-(3-aminopropoxy)phenoxy]methyl}-4-methylpyridin-2-amine
Formula:C16 H21 N3 O2
SMILES:O(c2cccc(OCc1nc(N)cc(c1)C)c2)CCCN
InChi:InChI=1S/C16H21N3O2/c1-12-8-13(19-16(18)9-12)11-21-15-5-2-4-14(10-15)20-7-3-6-17/h2,4-5,8-10H,3,6-7,11,17H2,1H3,(H2,18,19)
Definition date:2013-03-28
Last modified:2013-08-02
Release date:2013-08-07
Identifier:6-{[3-(3-aminopropoxy)phenoxy]methyl}-4-methylpyridin-2-amine
Q15
Q15
Name:4-methyl-6-{[3-(piperidin-4-ylmethoxy)phenoxy]methyl}pyridin-2-amine
Formula:C19 H25 N3 O2
SMILES:O(c2cccc(OCc1nc(N)cc(c1)C)c2)CC3CCNCC3
InChi:InChI=1S/C19H25N3O2/c1-14-9-16(22-19(20)10-14)13-24-18-4-2-3-17(11-18)23-12-15-5-7-21-8-6-15/h2-4,9-11,15,21H,5-8,12-13H2,1H3,(H2,20,22)
Definition date:2013-03-28
Last modified:2013-08-02
Release date:2013-08-07
Identifier:4-methyl-6-{[3-(piperidin-4-ylmethoxy)phenoxy]methyl}pyridin-2-amine
QJ2
QJ2
Name:6,6'-pentane-1,5-diylbis(4-methylpyridin-2-amine)
Formula:C17 H24 N4
SMILES:n1c(N)cc(cc1CCCCCc2nc(N)cc(c2)C)C
InChi:InChI=1S/C17H24N4/c1-12-8-14(20-16(18)10-12)6-4-3-5-7-15-9-13(2)11-17(19)21-15/h8-11H,3-7H2,1-2H3,(H2,18,20)(H2,19,21)
Definition date:2013-03-28
Last modified:2013-08-02
Release date:2013-08-07
Identifier:6,6'-pentane-1,5-diylbis(4-methylpyridin-2-amine)
QJ4
QJ4
Name:6,6'-heptane-1,7-diylbis(4-methylpyridin-2-amine)
Formula:C19 H28 N4
SMILES:n1c(N)cc(cc1CCCCCCCc2nc(N)cc(c2)C)C
InChi:InChI=1S/C19H28N4/c1-14-10-16(22-18(20)12-14)8-6-4-3-5-7-9-17-11-15(2)13-19(21)23-17/h10-13H,3-9H2,1-2H3,(H2,20,22)(H2,21,23)
Definition date:2013-03-28
Last modified:2013-08-02
Release date:2013-08-07
Identifier:6,6'-heptane-1,7-diylbis(4-methylpyridin-2-amine)
QJ7
QJ7
Name:6-({[5-({[2-(3-fluorophenyl)ethyl]amino}methyl)pyridin-3-yl]oxy}methyl)-4-methylpyridin-2-amine
Formula:C21 H23 F N4 O
SMILES:Fc1cccc(c1)CCNCc3cc(OCc2nc(N)cc(c2)C)cnc3
InChi:InChI=1S/C21H23FN4O/c1-15-7-19(26-21(23)8-15)14-27-20-10-17(12-25-13-20)11-24-6-5-16-3-2-4-18(22)9-16/h2-4,7-10,12-13,24H,5-6,11,14H2,1H3,(H2,23,26)
Definition date:2013-03-28
Last modified:2013-08-02
Release date:2013-08-07
Identifier:6-({[5-({[2-(3-fluorophenyl)ethyl]amino}methyl)pyridin-3-yl]oxy}methyl)-4-methylpyridin-2-amine
QZN
QZN
Name:3-amino-7-chloro-2-nonylquinazolin-4(3H)-one
Formula:C17 H24 Cl N3 O
SMILES:Clc2ccc1c(N=C(N(C1=O)N)CCCCCCCCC)c2
InChi:InChI=1S/C17H24ClN3O/c1-2-3-4-5-6-7-8-9-16-20-15-12-13(18)10-11-14(15)17(22)21(16)19/h10-12H,2-9,19H2,1H3
Definition date:2013-06-20
Last modified:2013-08-02
Release date:2013-08-07
Identifier:3-amino-7-chloro-2-nonylquinazolin-4(3H)-one
RPO
RPO
Name:(1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-4-O-benzyl-2-deoxy-alpha-D-glucopyranoside
Formula:C30 H51 N5 O14
SMILES:O(C3C(OC2OC(CO)C(OCc1ccccc1)C(O)C2N)C(N)CC(N)C3O)C5OC(C(OC4OC(CN)C(O)C(O)C4N)C5O)CO
InChi:InChI=1S/C30H51N5O14/c31-7-14-20(39)21(40)17(34)28(44-14)48-26-16(9-37)46-30(23(26)42)49-27-19(38)12(32)6-13(33)24(27)47-29-18(35)22(41)25(15(8-36)45-29)43-10-11-4-2-1-3-5-11/h1-5,12-30,36-42H,6-10,31-35H2/t12-,13+,14+,15-,16-,17-,18-,19+,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30+/m1/s1
Definition date:2012-07-31
Last modified:2013-08-02
Release date:2013-08-07
Identifier:(1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-4-O-benzyl-2-deoxy-alpha-D-glucopyranoside
AGV
AGV
Name:(2R,3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol
Formula:C12 H17 N5 O3
SMILES:OCC3N(Cc2cnc1c2ncnc1N)CC(O)C3O
InChi:InChI=1S/C12H17N5O3/c13-12-10-9(15-5-16-12)6(1-14-10)2-17-3-8(19)11(20)7(17)4-18/h1,5,7-8,11,14,18-20H,2-4H2,(H2,13,15,16)/t7-,8+,11-/m1/s1
Definition date:2012-12-06
Last modified:2013-08-02
Release date:2013-08-07
Identifier:(2R,3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol
EBH
EBH
Name:(2S)-1-bromopropan-2-ol
Formula:C3 H7 Br O
SMILES:BrCC(O)C
InChi:InChI=1S/C3H7BrO/c1-3(5)2-4/h3,5H,2H2,1H3/t3-/m0/s1
Definition date:2012-02-10
Last modified:2013-08-02
Release date:2013-08-07
Identifier:(2S)-1-bromopropan-2-ol
FE9
FE9
Name:iron-guanylyl pyridinol cofactor
Formula:C21 H23 Fe N6 O13 P S
SMILES:CC1=C(O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4C(=O)NC(=Nc34)N)C(=C5CC(=O)[Fe++](O)(S)(C#[O+])(C#[O+])N5C1=O)C
InChi:InChI=1S/C19H22N6O10P.2CO.Fe.H2O.H2S/c1-7-9(3-4-26)22-16(29)8(2)14(7)35-36(31,32)33-5-10-12(27)13(28)18(34-10)25-6-21-11-15(25)23-19(20)24-17(11)30
Definition date:2013-08-01
Last modified:2013-08-02
Release date:2013-08-07
FED
FED
Name:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-2,3,4-trihydroxy-5-[(4aR)-4a-hydroxy-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]pentyl dihydrogen diphosphate (non-preferred name)
Formula:C27 H35 N9 O16 P2
SMILES:O=C2NC(=O)N=C3N(c1cc(c(cc1NC23O)C)C)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O
InChi:InChI=1S/C27H35N9O16P2/c1-10-3-12-13(4-11(10)2)35(24-27(44,34-12)25(42)33-26(43)32-24)5-14(37)18(39)15(38)6-49-53(45,46)52-54(47,48)50-7-16-19(40)20(41)23(51-16)36-9-31-17-21(28)29-8-30-22(17)36/h3-4,8-9,14-16,18-20,23,34,37-41,44H,5-7H2,1-2H3,(H,45,46)(H,47,48)(H2,28,29,30)(H,33,42,43)/t14-,15+,16+,18-,19+,20+,23+,27+/m0/s1
Definition date:2012-09-24
Last modified:2013-08-02
Release date:2013-08-07
Identifier:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-2,3,4-trihydroxy-5-[(4aR)-4a-hydroxy-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]pentyl dihydrogen diphosphate (non-preferred name)
1K3
1K3
Name:5-(4-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl][1,2,4]triazolo[1,5-a]pyridin-2-amine
Formula:C24 H26 N6 O
SMILES:n2c5cccc(c1ccc(OC)cc1)n5nc2Nc4ccc(N3CCN(C)CC3)cc4
InChi:InChI=1S/C24H26N6O/c1-28-14-16-29(17-15-28)20-10-8-19(9-11-20)25-24-26-23-5-3-4-22(30(23)27-24)18-6-12-21(31-2)13-7-18/h3-13H,14-17H2,1-2H3,(H,25,27)
Definition date:2013-03-26
Last modified:2013-08-02
Release date:2013-08-07
Identifier:5-(4-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl][1,2,4]triazolo[1,5-a]pyridin-2-amine
1M3
1M3
Name:N-tert-butyl-3-[(5-methyl-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]benzenesulfonamide
Formula:C26 H35 N7 O2 S
SMILES:O=S(=O)(NC(C)(C)C)c1cccc(c1)Nc2nc(ncc2C)Nc3ccc(cc3)N4CCN(C)CC4
InChi:InChI=1S/C26H35N7O2S/c1-19-18-27-25(29-20-9-11-22(12-10-20)33-15-13-32(5)14-16-33)30-24(19)28-21-7-6-8-23(17-21)36(34,35)31-26(2,3)4/h6-12,17-18,31H,13-16H2,1-5H3,(H2,27,28,29,30)
Definition date:2013-03-26
Last modified:2013-08-02
Release date:2013-08-07
Identifier:N-tert-butyl-3-[(5-methyl-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]benzenesulfonamide

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