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NI5
NI5
Name:2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one
Formula:C21 H28 N4 O4 S
SMILES:O=S(=O)(c3cc(C1=NC2=C(C(=O)N1)CCC2)c(OCCC)cc3)N4CCN(C)CC4
InChi:InChI=1S/C21H28N4O4S/c1-3-13-29-19-8-7-15(30(27,28)25-11-9-24(2)10-12-25)14-17(19)20-22-18-6-4-5-16(18)21(26)23-20/h7-8,14H,3-6,9-13H2,1-2H3,(H,22,23,26)
Definition date:2012-07-25
Last modified:2013-06-21
Release date:2013-06-26
Identifier:2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one
Z2M
Z2M
Name:3-cyclopropyl-4-(furan-2-yl)-1H-pyrazolo[3,4-b]pyridine
Formula:C13 H11 N3 O
SMILES:n3c(c2c(c1occc1)ccnc2n3)C4CC4
InChi:InChI=1S/C13H11N3O/c1-2-10(17-7-1)9-5-6-14-13-11(9)12(15-16-13)8-3-4-8/h1-2,5-8H,3-4H2,(H,14,15,16)
Definition date:2012-10-08
Last modified:2013-06-21
Release date:2013-06-26
Identifier:3-cyclopropyl-4-(furan-2-yl)-1H-pyrazolo[3,4-b]pyridine
ODH
ODH
Name:N-(furan-2-ylmethyl)quinoxaline-6-carboxamide
Formula:C14 H11 N3 O2
SMILES:O=C(NCc1occc1)c3cc2nccnc2cc3
InChi:InChI=1S/C14H11N3O2/c18-14(17-9-11-2-1-7-19-11)10-3-4-12-13(8-10)16-6-5-15-12/h1-8H,9H2,(H,17,18)
Definition date:2012-10-08
Last modified:2013-06-21
Release date:2013-06-26
Identifier:N-(furan-2-ylmethyl)quinoxaline-6-carboxamide
VFB
VFB
Name:3,4-dihydro[1,2,4]triazolo[1,5-a][3,1]benzimidazol-9-ium
Formula:C8 H7 N4
SMILES:n3[n+]2c1ccccc1nc2nc3
InChi:InChI=1S/C8H6N4/c1-2-4-7-6(3-1)11-8-9-5-10-12(7)8/h1-5H,(H,9,10,11)/p+1
Definition date:2012-10-08
Last modified:2013-06-21
Release date:2013-06-26
Identifier:3,4-dihydro[1,2,4]triazolo[1,5-a][3,1]benzimidazol-9-ium
KH2
KH2
Name:3-(1-methylpiperidinium-1-yl)propane-1-sulfonate
Formula:C9 H19 N O3 S
SMILES:[O-]S(=O)(=O)CCC[N+]1(CCCCC1)C
InChi:InChI=1S/C9H19NO3S/c1-10(6-3-2-4-7-10)8-5-9-14(11,12)13/h2-9H2,1H3
Definition date:2013-05-14
Last modified:2013-06-21
Release date:2013-06-26
Identifier:3-(1-methylpiperidinium-1-yl)propane-1-sulfonate
0W1
0W1
Name:1,3-dimethyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid
Formula:C8 H8 N2 O2 S
SMILES:O=C(O)c1sc2c(c1)c(nn2C)C
InChi:InChI=1S/C8H8N2O2S/c1-4-5-3-6(8(11)12)13-7(5)10(2)9-4/h3H,1-2H3,(H,11,12)
Definition date:2012-07-16
Last modified:2013-06-21
Release date:2013-06-26
Identifier:1,3-dimethyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid
1AT
1AT
Name:beta-D-fructofuranosyl 6-O-decanoyl-alpha-D-glucopyranoside
Formula:C22 H40 O12
SMILES:O=C(OCC2OC(OC1(OC(C(O)C1O)CO)CO)C(O)C(O)C2O)CCCCCCCCC
InChi:InChI=1S/C22H40O12/c1-2-3-4-5-6-7-8-9-15(25)31-11-14-16(26)18(28)19(29)21(32-14)34-22(12-24)20(30)17(27)13(10-23)33-22/h13-14,16-21,23-24,26-30H,2-12H2,1H3/t13-,14-,16-,17-,18+,19-,20+,21-,22+/m1/s1
Definition date:2012-11-16
Last modified:2013-06-21
Release date:2013-06-26
Identifier:beta-D-fructofuranosyl 6-O-decanoyl-alpha-D-glucopyranoside
1DS
1DS
Name:1-O-decanoyl-beta-D-tagatofuranosyl beta-D-allopyranoside
Formula:C22 H40 O12
SMILES:O=C(OCC2(OC1OC(CO)C(O)C(O)C1O)OC(C(O)C2O)CO)CCCCCCCCC
InChi:InChI=1S/C22H40O12/c1-2-3-4-5-6-7-8-9-15(25)31-12-22(20(30)17(27)14(11-24)33-22)34-21-19(29)18(28)16(26)13(10-23)32-21/h13-14,16-21,23-24,26-30H,2-12H2,1H3/t13-,14-,16-,17+,18-,19-,20+,21+,22+/m1/s1
Definition date:2012-11-16
Last modified:2013-06-21
Release date:2013-06-26
Identifier:1-O-decanoyl-beta-D-tagatofuranosyl beta-D-allopyranoside
BFM
BFM
Name:3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoic acid
Formula:C4 H2 F6 O3
SMILES:FC(F)(F)C(O)(C(=O)O)C(F)(F)F
InChi:InChI=1S/C4H2F6O3/c5-3(6,7)2(13,1(11)12)4(8,9)10/h13H,(H,11,12)
Definition date:2012-06-23
Last modified:2013-06-21
Release date:2013-06-26
Identifier:3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoic acid
1O5
1O5
Name:5-[5-ethoxy-6-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-3-yl]-2-methylbenzenesulfonamide
Formula:C20 H21 N5 O3 S
SMILES:O=S(=O)(N)c4c(ccc(c2nnc1cc(c(OCC)cc12)c3cn(nc3)C)c4)C
InChi:InChI=1S/C20H21N5O3S/c1-4-28-18-9-16-17(8-15(18)14-10-22-25(3)11-14)23-24-20(16)13-6-5-12(2)19(7-13)29(21,26)27/h5-11H,4H2,1-3H3,(H,23,24)(H2,21,26,27)
Definition date:2012-11-21
Last modified:2013-06-21
Release date:2013-06-26
Identifier:5-[5-ethoxy-6-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-3-yl]-2-methylbenzenesulfonamide
1K4
1K4
Name:N-decanoyl-L-homoserine
Formula:C14 H27 N O4
SMILES:O=C(NC(C(=O)O)CCO)CCCCCCCCC
InChi:InChI=1S/C14H27NO4/c1-2-3-4-5-6-7-8-9-13(17)15-12(10-11-16)14(18)19/h12,16H,2-11H2,1H3,(H,15,17)(H,18,19)/t12-/m0/s1
Definition date:2013-02-26
Last modified:2013-06-21
Release date:2013-06-26
Identifier:N-decanoyl-L-homoserine
MDS
MDS
Name:N-[METHIONYL]-N'-[ADENOSYL]-DIAMINOSULFONE
Formula:C15 H24 N8 O6 S2
SMILES:O=C(NS(=O)(=O)NCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(N)CCSC
InChi:InChI=1S/C15H24N8O6S2/c1-30-3-2-7(16)14(26)22-31(27,28)21-4-8-10(24)11(25)15(29-8)23-6-20-9-12(17)18-5-19-13(9)23/h5-8,10-11,15,21,24-25H,2-4,16H2,1H3,(H,22,26)(H2,17,18,19)/t7-,8?,10?,11?,15?/m0/s1
Definition date:2003-09-08
Last modified:2013-06-21
Release date:2013-06-26
Identifier:(2S)-2-amino-N-({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}sulfamoyl)-4-(methylsulfanyl)butanamide (non-preferred name)
AJ4
AJ4
Name:7-(2-fluorophenyl)-4-methylquinolin-2(1H)-one
Formula:C16 H12 F N O
SMILES:Fc3ccccc3c1ccc2c(c1)NC(=O)C=C2C
InChi:InChI=1S/C16H12FNO/c1-10-8-16(19)18-15-9-11(6-7-12(10)15)13-4-2-3-5-14(13)17/h2-9H,1H3,(H,18,19)
Definition date:2013-01-29
Last modified:2013-06-21
Release date:2013-06-26
Identifier:7-(2-fluorophenyl)-4-methylquinolin-2(1H)-one
AJ5
AJ5
Name:3-chloro-N-(2-methoxyethyl)-4-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)benzamide
Formula:C20 H19 Cl N2 O3
SMILES:O=C(NCCOC)c3ccc(c1ccc2c(c1)NC(=O)C=C2C)c(Cl)c3
InChi:InChI=1S/C20H19ClN2O3/c1-12-9-19(24)23-18-11-13(3-5-15(12)18)16-6-4-14(10-17(16)21)20(25)22-7-8-26-2/h3-6,9-11H,7-8H2,1-2H3,(H,22,25)(H,23,24)
Definition date:2013-02-12
Last modified:2013-06-21
Release date:2013-06-26
Identifier:3-chloro-N-(2-methoxyethyl)-4-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)benzamide
AJ6
AJ6
Name:7-(4-amino-2-chlorophenyl)-4-methylquinolin-2(1H)-one
Formula:C16 H13 Cl N2 O
SMILES:Clc3cc(N)ccc3c1ccc2c(c1)NC(=O)C=C2C
InChi:InChI=1S/C16H13ClN2O/c1-9-6-16(20)19-15-7-10(2-4-12(9)15)13-5-3-11(18)8-14(13)17/h2-8H,18H2,1H3,(H,19,20)
Definition date:2013-02-22
Last modified:2013-06-21
Release date:2013-06-26
Identifier:7-(4-amino-2-chlorophenyl)-4-methylquinolin-2(1H)-one
AJ7
AJ7
Name:3-chloro-4-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide
Formula:C23 H24 Cl N3 O3
SMILES:O=C2C=C(c1ccc(cc1N2)c3ccc(cc3Cl)C(=O)NCCN4CCOCC4)C
InChi:InChI=1S/C23H24ClN3O3/c1-15-12-22(28)26-21-14-16(2-4-18(15)21)19-5-3-17(13-20(19)24)23(29)25-6-7-27-8-10-30-11-9-27/h2-5,12-14H,6-11H2,1H3,(H,25,29)(H,26,28)
Definition date:2013-02-22
Last modified:2013-06-21
Release date:2013-06-26
Identifier:3-chloro-4-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide
AJ8
AJ8
Name:3-chloro-4-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)benzoic acid
Formula:C17 H12 Cl N O3
SMILES:O=C(O)c3ccc(c1ccc2c(c1)NC(=O)C=C2C)c(Cl)c3
InChi:InChI=1S/C17H12ClNO3/c1-9-6-16(20)19-15-8-10(2-4-12(9)15)13-5-3-11(17(21)22)7-14(13)18/h2-8H,1H3,(H,19,20)(H,21,22)
Definition date:2013-02-22
Last modified:2013-06-21
Release date:2013-06-26
Identifier:3-chloro-4-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)benzoic acid
I
I
Name:INOSINIC ACID
Formula:C10 H13 N4 O8 P
SMILES:O=P(O)(O)OCC3OC(n2cnc1c2N=CNC1=O)C(O)C3O
InChi:InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10+/m1/s1
Definition date:1999-07-08
Last modified:2013-06-19
Identifier:9-(5-O-phosphono-alpha-D-xylofuranosyl)-1,9-dihydro-6H-purin-6-one
5ME
5ME
Name:3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1R)-1-(pyridin-2-yl)ethyl]propanamide
Formula:C18 H18 N4 O2
SMILES:O=C(NC(c1ncccc1)C)CCC3=Nc2c(cccc2)C(=O)N3
InChi:InChI=1S/C18H18N4O2/c1-12(14-7-4-5-11-19-14)20-17(23)10-9-16-21-15-8-3-2-6-13(15)18(24)22-16/h2-8,11-12H,9-10H2,1H3,(H,20,23)(H,21,22,24)/t12-/m1/s1
Definition date:2012-09-19
Last modified:2013-06-14
Release date:2013-06-19
Identifier:3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1R)-1-(pyridin-2-yl)ethyl]propanamide
KJ8
KJ8
Name:N-[3-(4-{[(1S)-2-hydroxy-1-phenylethyl]amino}-6-phenylfuro[2,3-d]pyrimidin-5-yl)phenyl]-N~3~,N~3~-dimethyl-beta-alaninamide
Formula:C31 H31 N5 O3
SMILES:O=C(Nc5cccc(c1c3c(ncnc3oc1c2ccccc2)NC(c4ccccc4)CO)c5)CCN(C)C
InChi:InChI=1S/C31H31N5O3/c1-36(2)17-16-26(38)34-24-15-9-14-23(18-24)27-28-30(35-25(19-37)21-10-5-3-6-11-21)32-20-33-31(28)39-29(27)22-12-7-4-8-13-22/h3-15,18,20,25,37H,16-17,19H2,1-2H3,(H,34,38)(H,32,33,35)/t25-/m1/s1
Definition date:2013-03-25
Last modified:2013-06-14
Release date:2013-06-19
Identifier:N-[3-(4-{[(1S)-2-hydroxy-1-phenylethyl]amino}-6-phenylfuro[2,3-d]pyrimidin-5-yl)phenyl]-N~3~,N~3~-dimethyl-beta-alaninamide
KJQ
KJQ
Name:(2S)-2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]-2-phenylethanol
Formula:C26 H21 N3 O2
SMILES:n1c(c2c(nc1)oc(c2c3ccccc3)c4ccccc4)NC(c5ccccc5)CO
InChi:InChI=1S/C26H21N3O2/c30-16-21(18-10-4-1-5-11-18)29-25-23-22(19-12-6-2-7-13-19)24(20-14-8-3-9-15-20)31-26(23)28-17-27-25/h1-15,17,21,30H,16H2,(H,27,28,29)/t21-/m1/s1
Definition date:2013-03-25
Last modified:2013-06-14
Release date:2013-06-19
Identifier:(2S)-2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]-2-phenylethanol
KJR
KJR
Name:N-[3-(4-{[(1S)-2-hydroxy-1-phenylethyl]amino}-6-phenylfuro[2,3-d]pyrimidin-5-yl)phenyl]acetamide
Formula:C28 H24 N4 O3
SMILES:O=C(Nc5cccc(c1c3c(ncnc3oc1c2ccccc2)NC(c4ccccc4)CO)c5)C
InChi:InChI=1S/C28H24N4O3/c1-18(34)31-22-14-8-13-21(15-22)24-25-27(32-23(16-33)19-9-4-2-5-10-19)29-17-30-28(25)35-26(24)20-11-6-3-7-12-20/h2-15,17,23,33H,16H2,1H3,(H,31,34)(H,29,30,32)/t23-/m1/s1
Definition date:2013-03-25
Last modified:2013-06-14
Release date:2013-06-19
Identifier:N-[3-(4-{[(1S)-2-hydroxy-1-phenylethyl]amino}-6-phenylfuro[2,3-d]pyrimidin-5-yl)phenyl]acetamide
KJV
KJV
Name:4-(dimethylamino)-N-[3-(4-{[(1S)-2-hydroxy-1-phenylethyl]amino}-6-phenylfuro[2,3-d]pyrimidin-5-yl)phenyl]butanamide
Formula:C32 H33 N5 O3
SMILES:O=C(Nc5cccc(c1c3c(ncnc3oc1c2ccccc2)NC(c4ccccc4)CO)c5)CCCN(C)C
InChi:InChI=1S/C32H33N5O3/c1-37(2)18-10-17-27(39)35-25-16-9-15-24(19-25)28-29-31(36-26(20-38)22-11-5-3-6-12-22)33-21-34-32(29)40-30(28)23-13-7-4-8-14-23/h3-9,11-16,19,21,26,38H,10,17-18,20H2,1-2H3,(H,35,39)(H,33,34,36)/t26-/m1/s1
Definition date:2013-03-25
Last modified:2013-06-14
Release date:2013-06-19
Identifier:4-(dimethylamino)-N-[3-(4-{[(1S)-2-hydroxy-1-phenylethyl]amino}-6-phenylfuro[2,3-d]pyrimidin-5-yl)phenyl]butanamide
8AW
8AW
Name:1,3-thiazol-5-ylmethyl [(2R,5R)-5-{[(2S)-2-methylbutanoyl]amino}-1,6-diphenylhexan-2-yl]carbamate
Formula:C28 H35 N3 O3 S
SMILES:O=C(OCc1scnc1)NC(Cc2ccccc2)CCC(NC(=O)C(C)CC)Cc3ccccc3
InChi:InChI=1S/C28H35N3O3S/c1-3-21(2)27(32)30-24(16-22-10-6-4-7-11-22)14-15-25(17-23-12-8-5-9-13-23)31-28(33)34-19-26-18-29-20-35-26/h4-13,18,20-21,24-25H,3,14-17,19H2,1-2H3,(H,30,32)(H,31,33)/t21-,24+,25+/m0/s1
Definition date:2013-05-06
Last modified:2013-06-14
Release date:2013-06-19
Identifier:1,3-thiazol-5-ylmethyl [(2R,5R)-5-{[(2S)-2-methylbutanoyl]amino}-1,6-diphenylhexan-2-yl]carbamate
0X2
0X2
Name:2,6-dichloro-N-(2-oxo-2,5-dihydropyridin-4-yl)benzamide
Formula:C12 H8 Cl2 N2 O2
SMILES:O=C2N=CCC(NC(=O)c1c(Cl)cccc1Cl)=C2
InChi:InChI=1S/C12H8Cl2N2O2/c13-8-2-1-3-9(14)11(8)12(18)16-7-4-5-15-10(17)6-7/h1-3,5-6H,4H2,(H,16,18)
Definition date:2012-08-17
Last modified:2013-06-14
Release date:2013-06-19
Identifier:2,6-dichloro-N-(2-oxo-2,5-dihydropyridin-4-yl)benzamide

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