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RL3
RL3
Name:[5-(6-bromo[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2,4-dihydroxyphenyl](4-methylpiperazin-1-yl)methanone
Formula:C18 H18 Br N5 O3
SMILES:O=C(N1CCN(C)CC1)c4cc(c3nnc2ccc(Br)cn23)c(O)cc4O
InChi:InChI=1S/C18H18BrN5O3/c1-22-4-6-23(7-5-22)18(27)13-8-12(14(25)9-15(13)26)17-21-20-16-3-2-11(19)10-24(16)17/h2-3,8-10,25-26H,4-7H2,1H3
Definition date:2013-06-24
Last modified:2014-06-13
Release date:2014-06-18
Identifier:[5-(6-bromo[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2,4-dihydroxyphenyl](4-methylpiperazin-1-yl)methanone
1XC
1XC
Name:6-({4-[(3,5-difluorophenyl)sulfonyl]benzyl}carbamoyl)-1-(5-O-phosphono-beta-D-ribofuranosyl)imidazo[1,2-a]pyridin-1-ium
Formula:C26 H25 F2 N3 O10 P S
SMILES:Fc1cc(cc(F)c1)S(=O)(=O)c2ccc(cc2)CNC(=O)c4cn3cc[n+](c3cc4)C5OC(C(O)C5O)COP(=O)(O)O
InChi:InChI=1S/C26H24F2N3O10PS/c27-17-9-18(28)11-20(10-17)43(38,39)19-4-1-15(2-5-19)12-29-25(34)16-3-6-22-30(13-16)7-8-31(22)26-24(33)23(32)21(41-26)14-40-42(35,36)37/h1-11,13,21,23-24,26,32-33H,12,14H2,(H2-,29,34,35,36,37)/p+1/t21-,23-,24-,26-/m1/s1
Definition date:2013-07-24
Last modified:2014-06-06
Release date:2014-06-11
Identifier:6-({4-[(3,5-difluorophenyl)sulfonyl]benzyl}carbamoyl)-1-(5-O-phosphono-beta-D-ribofuranosyl)imidazo[1,2-a]pyridin-1-ium
1XD
1XD
Name:N-{4-[(3,5-difluorophenyl)sulfonyl]benzyl}imidazo[1,2-a]pyridine-7-carboxamide
Formula:C21 H15 F2 N3 O3 S
SMILES:Fc1cc(cc(F)c1)S(=O)(=O)c2ccc(cc2)CNC(=O)c3cc4nccn4cc3
InChi:InChI=1S/C21H15F2N3O3S/c22-16-10-17(23)12-19(11-16)30(28,29)18-3-1-14(2-4-18)13-25-21(27)15-5-7-26-8-6-24-20(26)9-15/h1-12H,13H2,(H,25,27)
Definition date:2013-07-24
Last modified:2014-06-06
Release date:2014-06-11
Identifier:N-{4-[(3,5-difluorophenyl)sulfonyl]benzyl}imidazo[1,2-a]pyridine-7-carboxamide
1EN
1EN
Name:3-[1-(4-chlorophenyl)cyclopropyl]-8-(2-fluorophenoxy)[1,2,4]triazolo[4,3-a]pyridine
Formula:C21 H15 Cl F N3 O
SMILES:Clc1ccc(cc1)C5(c4nnc3c(Oc2ccccc2F)cccn34)CC5
InChi:InChI=1S/C21H15ClFN3O/c22-15-9-7-14(8-10-15)21(11-12-21)20-25-24-19-18(6-3-13-26(19)20)27-17-5-2-1-4-16(17)23/h1-10,13H,11-12H2
Definition date:2013-01-07
Last modified:2014-06-06
Release date:2014-06-11
Identifier:3-[1-(4-chlorophenyl)cyclopropyl]-8-(2-fluorophenoxy)[1,2,4]triazolo[4,3-a]pyridine
1EO
1EO
Name:(1s,4s)-4-[8-(2-fluorophenoxy)[1,2,4]triazolo[4,3-a]pyridin-3-yl]bicyclo[2.2.1]heptan-1-ol
Formula:C19 H18 F N3 O2
SMILES:Fc5ccccc5Oc4cccn1c4nnc1C23CCC(O)(CC2)C3
InChi:InChI=1S/C19H18FN3O2/c20-13-4-1-2-5-14(13)25-15-6-3-11-23-16(15)21-22-17(23)18-7-9-19(24,12-18)10-8-18/h1-6,11,24H,7-10,12H2/t18-,19+
Definition date:2013-01-07
Last modified:2014-06-06
Release date:2014-06-11
Identifier:(1s,4s)-4-[8-(2-fluorophenoxy)[1,2,4]triazolo[4,3-a]pyridin-3-yl]bicyclo[2.2.1]heptan-1-ol
1EQ
1EQ
Name:3-[1-(4-chlorophenyl)cyclopropyl]-8-cyclopropyl[1,2,4]triazolo[4,3-a]pyridine
Formula:C18 H16 Cl N3
SMILES:Clc1ccc(cc1)C5(c3nnc2c(cccn23)C4CC4)CC5
InChi:InChI=1S/C18H16ClN3/c19-14-7-5-13(6-8-14)18(9-10-18)17-21-20-16-15(12-3-4-12)2-1-11-22(16)17/h1-2,5-8,11-12H,3-4,9-10H2
Definition date:2013-01-07
Last modified:2014-06-06
Release date:2014-06-11
Identifier:3-[1-(4-chlorophenyl)cyclopropyl]-8-cyclopropyl[1,2,4]triazolo[4,3-a]pyridine
X4C
X4C
Name:8-methyl-6-[2-(5-methyl-1-phenyl-1H-benzimidazol-2-yl)ethyl]imidazo[1,5-a]pyrimidine
Formula:C23 H21 N5
SMILES:n2c1cc(ccc1n(c2CCc4nc(c3ncccn34)C)c5ccccc5)C
InChi:InChI=1S/C23H21N5/c1-16-9-10-20-19(15-16)26-22(28(20)18-7-4-3-5-8-18)12-11-21-25-17(2)23-24-13-6-14-27(21)23/h3-10,13-15H,11-12H2,1-2H3
Definition date:2014-03-13
Last modified:2014-05-30
Release date:2014-06-04
Identifier:8-methyl-6-[2-(5-methyl-1-phenyl-1H-benzimidazol-2-yl)ethyl]imidazo[1,5-a]pyrimidine
2V6
2V6
Name:N-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-methyl-2-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
Formula:C14 H7 F8 N5
SMILES:FC(F)(F)c1c(F)cc(cc1F)Nc2cc(nc3nc(nn23)C(F)(F)F)C
InChi:InChI=1S/C14H7F8N5/c1-5-2-9(27-12(23-5)25-11(26-27)14(20,21)22)24-6-3-7(15)10(8(16)4-6)13(17,18)19/h2-4,24H,1H3
Definition date:2014-02-20
Last modified:2014-05-30
Release date:2014-06-04
Identifier:N-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-methyl-2-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
V3L
V3L
Name:2'-O-(5-O-phosphono-alpha-D-ribofuranosyl)adenosine 5'-(dihydrogen phosphate)
Formula:C15 H23 N5 O14 P2
SMILES:O=P(O)(O)OCC4OC(n1c2ncnc(N)c2nc1)C(OC3OC(C(O)C3O)COP(=O)(O)O)C4O
InChi:InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-11(9(22)6(32-14)2-31-36(27,28)29)34-15-10(23)8(21)5(33-15)1-30-35(24,25)26/h3-6,8-11,14-15,21-23H,1-2H2,(H2,16,17,18)(H2,24,25,26)(H2,27,28,29)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1
Definition date:2011-12-21
Last modified:2014-05-29
Identifier:2'-O-(5-O-phosphono-alpha-D-ribofuranosyl)adenosine 5'-(dihydrogen phosphate)
6M0
6M0
Name:MO(6)-O(26) Cluster
Formula:H16 Mo6 O26
SMILES:O[Mo]1O[Mo](O)(O)(O)(O[Mo](O)(O)(O)O)O[Mo](O)(O)(O)(O1)O[Mo]2(O)(O)(OO2)O[Mo]3(O)(O)(O)OO3
InChi:InChI=1S/6Mo.2O2.16H2O.6O/c
Definition date:2012-06-28
Last modified:2014-05-29
Identifier:[4-[[3,3-bis(oxidanyl)-3-[[3,3,3-tris(oxidanyl)-1,2-dioxa-3$l^{6}-molybdacycloprop-3-yl]oxy]-1,2-dioxa-3$l^{6}-molybdacycloprop-3-yl]oxy]-2,2,2,4,4,4,6-heptakis(oxidanyl)-1,3,5-trioxa-2$l^{6},4$l^{6},6$l^{3}-trimolybdacyclohex-2-yl]oxy-tetrakis(oxidanyl)molybdenum
EFA
EFA
Name:5'-deoxy-2-ethynyl-5'-fluoroadenosine
Formula:C12 H12 F N5 O3
SMILES:FCC3OC(n2cnc1c(nc(C#C)nc12)N)C(O)C3O
InChi:InChI=1S/C12H12FN5O3/c1-2-6-16-10(14)7-11(17-6)18(4-15-7)12-9(20)8(19)5(3-13)21-12/h1,4-5,8-9,12,19-20H,3H2,(H2,14,16,17)/t5-,8-,9-,12-/m1/s1
Definition date:2014-02-18
Last modified:2014-05-23
Release date:2014-05-28
Identifier:5'-deoxy-2-ethynyl-5'-fluoroadenosine
CG4
CG4
Name:4-[(3-{8-[(3,4-dimethoxyphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}benzoyl)amino]benzoic acid
Formula:C28 H23 N5 O5
SMILES:O=C(O)c1ccc(cc1)NC(=O)c5cccc(c2nc(c3nccn3c2)Nc4ccc(OC)c(OC)c4)c5
InChi:InChI=1S/C28H23N5O5/c1-37-23-11-10-21(15-24(23)38-2)30-25-26-29-12-13-33(26)16-22(32-25)18-4-3-5-19(14-18)27(34)31-20-8-6-17(7-9-20)28(35)36/h3-16H,1-2H3,(H,30,32)(H,31,34)(H,35,36)
Definition date:2014-03-19
Last modified:2014-05-16
Release date:2014-05-21
Identifier:4-[(3-{8-[(3,4-dimethoxyphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}benzoyl)amino]benzoic acid
2V1
2V1
Name:4-(methylsulfonyl)-N-[3-(8-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}imidazo[1,2-a]pyrazin-6-yl)phenyl]benzamide
Formula:C31 H28 N6 O5 S
SMILES:O=C(c5ccc(Nc4nc(c2cccc(NC(=O)c1ccc(cc1)S(=O)(=O)C)c2)cn3ccnc34)cc5)N6CCOCC6
InChi:InChI=1S/C31H28N6O5S/c1-43(40,41)26-11-7-21(8-12-26)30(38)34-25-4-2-3-23(19-25)27-20-37-14-13-32-29(37)28(35-27)33-24-9-5-22(6-10-24)31(39)36-15-17-42-18-16-36/h2-14,19-20H,15-18H2,1H3,(H,33,35)(H,34,38)
Definition date:2014-02-19
Last modified:2014-05-09
Release date:2014-05-14
Identifier:4-(methylsulfonyl)-N-[3-(8-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}imidazo[1,2-a]pyrazin-6-yl)phenyl]benzamide
481
481
Name:4-tert-butyl-N-{3-[8-({4-[(4-methylpiperazin-1-yl)carbonyl]phenyl}amino)imidazo[1,2-a]pyrazin-6-yl]phenyl}benzamide
Formula:C35 H37 N7 O2
SMILES:O=C(N1CCN(C)CC1)c6ccc(Nc5nc(c3cccc(NC(=O)c2ccc(cc2)C(C)(C)C)c3)cn4ccnc45)cc6
InChi:InChI=1S/C35H37N7O2/c1-35(2,3)27-12-8-24(9-13-27)33(43)38-29-7-5-6-26(22-29)30-23-42-17-16-36-32(42)31(39-30)37-28-14-10-25(11-15-28)34(44)41-20-18-40(4)19-21-41/h5-17,22-23H,18-21H2,1-4H3,(H,37,39)(H,38,43)
Definition date:2014-02-19
Last modified:2014-05-09
Release date:2014-05-14
Identifier:4-tert-butyl-N-{3-[8-({4-[(4-methylpiperazin-1-yl)carbonyl]phenyl}amino)imidazo[1,2-a]pyrazin-6-yl]phenyl}benzamide
CYC
CYC
Name:PHYCOCYANOBILIN
Formula:C33 H40 N4 O6
SMILES:CC[CH]1[CH](C)C(=O)NC1=Cc2[nH]c(C=C3N=C(C=C4NC(=O)C(=C4C)CC)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C
InChi:InChI=1S/C33H40N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h13-15,19-20,35H,7-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,28-15-/t19-,20-/m1/s1
Definition date:1999-07-08
Last modified:2014-05-01
Identifier:(3R,4R)-4-ethyl-3-methyl-5-methylenepyrrolidin-2-one
XAZ
XAZ
Name:5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-amine
Formula:C8 H10 N4
SMILES:n1c(cc(n2nc(cc12)N)C)C
InChi:InChI=1S/C8H10N4/c1-5-3-6(2)12-8(10-5)4-7(9)11-12/h3-4H,1-2H3,(H2,9,11)
Definition date:2011-07-27
Last modified:2014-04-29
Identifier:5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-amine
676
676
Name:N-[(1S)-2-AMINO-1-PHENYLETHYL]-2-[(4S)-7-(2-FLUORO-4-PYRIDINYL)-1-OXO-1,2,3,4-TETRAHYDROPYRROLO[1,2-A]PYRAZIN-4-YL]ACETAMIDE
Formula:C22 H22 F N5 O2
SMILES:Fc4nccc(c1cn2c(c1)C(=O)NCC2CC(=O)NC(c3ccccc3)CN)c4
InChi:InChI=1S/C22H22FN5O2/c23-20-9-15(6-7-25-20)16-8-19-22(30)26-12-17(28(19)13-16)10-21(29)27-18(11-24)14-4-2-1-3-5-14/h1-9,13,17-18H,10-12,24H2,(H,26,30)(H,27,29)/t17-,18+/m0/s1
Definition date:2013-07-29
Last modified:2014-04-29
Release date:2013-10-30
Identifier:N-[(1S)-2-amino-1-phenylethyl]-2-[(4S)-7-(2-fluoropyridin-4-yl)-1-oxo-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-4-yl]acetamide
L5S
L5S
Name:13-methyl-7-phenyl-3-thia-1,8,11,12-tetraazatricyclo trideca-2(6),4,7,10,12-pentaene
Formula:C15 H12 N4 S
SMILES:N2=C(c3ccsc3n1c(nnc1C)C2)c4ccccc4
InChi:InChI=1S/C15H12N4S/c1-10-17-18-13-9-16-14(11-5-3-2-4-6-11)12-7-8-20-15(12)19(10)13/h2-8H,9H2,1H3
Definition date:2013-09-17
Last modified:2014-04-28
Release date:2013-10-02
Identifier:9-methyl-4-phenyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine
XBL
XBL
Name:6-(3,4-dihydroisoquinolin-2(1H)-yl)-3-methyl-[1,2,4]triazolo[3,4-a]phthalazine
Formula:C19 H17 N5
SMILES:n1nc2c5c(c(nn2c1C)N4Cc3ccccc3CC4)cccc5
InChi:InChI=1S/C19H17N5/c1-13-20-21-18-16-8-4-5-9-17(16)19(22-24(13)18)23-11-10-14-6-2-3-7-15(14)12-23/h2-9H,10-12H2,1H3
Definition date:2014-02-12
Last modified:2014-04-25
Release date:2014-04-30
Identifier:6-(3,4-dihydroisoquinolin-2(1H)-yl)-3-methyl[1,2,4]triazolo[3,4-a]phthalazine
FU0
FU0
Name:2-(furan-2-yl)ethyl hydrogen carbonate
Formula:C7 H8 O4
SMILES:O=C(OCCc1occc1)O
InChi:InChI=1S/C7H8O4/c8-7(9)11-5-3-6-2-1-4-10-6/h1-2,4H,3,5H2,(H,8,9)
Definition date:2014-03-05
Last modified:2014-04-25
Release date:2014-04-30
Identifier:2-(furan-2-yl)ethyl hydrogen carbonate
6GJ
6GJ
Name:(3E,5S,6R,7S,8S,8aS)-3-(butylimino)hexahydro[1,3]thiazolo[3,4-a]pyridine-5,6,7,8-tetrol
Formula:C11 H20 N2 O4 S
SMILES:N(=C1/SCC2N1C(O)C(O)C(O)C2O)CCCC
InChi:InChI=1S/C11H20N2O4S/c1-2-3-4-12-11-13-6(5-18-11)7(14)8(15)9(16)10(13)17/h6-10,14-17H,2-5H2,1H3/b12-11+/t6-,7+,8+,9-,10+/m1/s1
Definition date:2013-07-26
Last modified:2014-04-18
Release date:2014-04-23
Identifier:(3E,5S,6R,7S,8S,8aS)-3-(butylimino)hexahydro[1,3]thiazolo[3,4-a]pyridine-5,6,7,8-tetrol
CG9
CG9
Name:6-(1H-indazol-6-yl)-N-[4-(morpholin-4-yl)phenyl]imidazo[1,2-a]pyrazin-8-amine
Formula:C23 H21 N7 O
SMILES:n2cc1ccc(cc1n2)c4nc(c3nccn3c4)Nc6ccc(N5CCOCC5)cc6
InChi:InChI=1S/C23H21N7O/c1-2-17-14-25-28-20(17)13-16(1)21-15-30-8-7-24-23(30)22(27-21)26-18-3-5-19(6-4-18)29-9-11-31-12-10-29/h1-8,13-15H,9-12H2,(H,25,28)(H,26,27)
Definition date:2014-03-19
Last modified:2014-04-18
Release date:2014-04-23
Identifier:6-(1H-indazol-6-yl)-N-[4-(morpholin-4-yl)phenyl]imidazo[1,2-a]pyrazin-8-amine
6DJ
6DJ
Name:(3Z,6S,7R,8S,8aS)-3-(butylimino)hexahydro[1,3]thiazolo[3,4-a]pyridine-6,7,8-triol
Formula:C11 H20 N2 O3 S
SMILES:N(=C1SCC2N1CC(O)C(O)C2O)CCCC
InChi:InChI=1S/C11H20N2O3S/c1-2-3-4-12-11-13-5-8(14)10(16)9(15)7(13)6-17-11/h7-10,14-16H,2-6H2,1H3/b12-11-/t7-,8+,9+,10-/m1/s1
Definition date:2013-07-26
Last modified:2014-04-11
Release date:2014-04-16
Identifier:(3Z,6S,7R,8S,8aS)-3-(butylimino)hexahydro[1,3]thiazolo[3,4-a]pyridine-6,7,8-triol
YLC
YLC
Name:5'-O-[({(2R)-2-amino-6-[(2E)-but-2-enoylamino]hexanoyl}oxy)phosphinato]adenosine
Formula:C20 H30 N7 O9 P
SMILES:O=C(/C=C/C)NCCCCC(N)C(=O)OP([O-])(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
InChi:InChI=1S/C20H30N7O9P/c1-2-5-13(28)23-7-4-3-6-11(21)20(31)36-37(32,33)34-8-12-15(29)16(30)19(35-12)27-10-26-14-17(22)24-9-25-18(14)27/h2,5,9-12,15-16,19,29-30H,3-4,6-8,21H2,1H3,(H,23,28)(H,32,33)(H2,22,24,25)/p-1/b5-2+/t11-,12-,15-,16-,19-/m1/s1
Definition date:2013-11-28
Last modified:2014-03-21
Release date:2014-03-26
Identifier:5'-O-[({(2R)-2-amino-6-[(2E)-but-2-enoylamino]hexanoyl}oxy)phosphinato]adenosine
YLA
YLA
Name: (S)-2-amino-6-(((prop-2-yn-1-yloxy)carbonyl)amino)hexanoic (((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl phosphoric)anhydride
Formula:C20 H28 N7 O10 P
SMILES:O=C(OCC#C)NCCCCC(N)C(=O)OP([O-])(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
InChi:InChI=1S/C20H28N7O10P/c1-2-7-34-20(31)23-6-4-3-5-11(21)19(30)37-38(32,33)35-8-12-14(28)15(29)18(36-12)27-10-26-13-16(22)24-9-25-17(13)27/h1,9-12,14-15,18,28-29H,3-8,21H2,(H,23,31)(H,32,33)(H2,22,24,25)/p-1/t11-,12-,14-,15-,18-/m1/s1
Definition date:2013-11-28
Last modified:2014-03-14
Release date:2014-03-19
Identifier:5'-O-({[(2R)-2-amino-6-{[(prop-2-yn-1-yloxy)carbonyl]amino}hexanoyl]oxy}phosphinato)adenosine

221716

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