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W4N
W4N
Name:(1R,4R,5R)-1,4,5-trihydroxy-3-[(1S)-1-hydroxy-2-phenyl]ethylcyclohex-2-ene-1-carboxylic acid
Formula:C15 H18 O6
SMILES:O=C(O)C2(O)C=C(C(O)Cc1ccccc1)C(O)C(O)C2
InChi:InChI=1S/C15H18O6/c16-11(6-9-4-2-1-3-5-9)10-7-15(21,14(19)20)8-12(17)13(10)18/h1-5,7,11-13,16-18,21H,6,8H2,(H,19,20)/t11-,12+,13+,15-/m0/s1
Definition date:2013-12-17
Last modified:2014-09-05
Release date:2014-04-16
Identifier:(1R,4R,5R)-1,4,5-trihydroxy-3-[(1S)-1-hydroxy-2-phenylethyl]cyclohex-2-ene-1-carboxylic acid
XKL
XKL
Name:5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-ethyl-1,2-oxazole-3-carboxamide
Formula:C18 H15 N3 O7
SMILES:O=C(c3noc(c2c(Oc1ccc([N+]([O-])=O)cc1)cc(O)cc2O)c3)NCC
InChi:InChI=1S/C18H15N3O7/c1-2-19-18(24)13-9-16(28-20-13)17-14(23)7-11(22)8-15(17)27-12-5-3-10(4-6-12)21(25)26/h3-9,22-23H,2H2,1H3,(H,19,24)
Definition date:2013-05-30
Last modified:2014-09-05
Release date:2013-10-23
Identifier:5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-ethyl-1,2-oxazole-3-carboxamide
Z0B
Z0B
Name:thieno[2,3-c][2,6]naphthyridine
Formula:C10 H6 N2 S
SMILES:n2cc1ccncc1c3c2scc3
InChi:InChI=1S/C10H6N2S/c1-3-11-6-9-7(1)5-12-10-8(9)2-4-13-10/h1-6H
Definition date:2013-04-09
Last modified:2014-09-05
Release date:2013-05-22
Identifier:thieno[2,3-c][2,6]naphthyridine
Z0W
Z0W
Name:5H-pyrimido[5,4-b]indole
Formula:C10 H7 N3
SMILES:n1cc3c(nc1)c2c(cccc2)n3
InChi:InChI=1S/C10H7N3/c1-2-4-8-7(3-1)10-9(13-8)5-11-6-12-10/h1-6,13H
Definition date:2013-04-09
Last modified:2014-09-05
Release date:2013-05-22
Identifier:5H-pyrimido[5,4-b]indole
UW2
UW2
Name:1-{4-amino-3-[2-(cyclopropyloxy)quinolin-6-yl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}-2-methylpropan-2-ol
Formula:C21 H22 N6 O2
SMILES:n1c(c2c(nc1)n(nc2c5cc4ccc(OC3CC3)nc4cc5)CC(O)(C)C)N
InChi:InChI=1S/C21H22N6O2/c1-21(2,28)10-27-20-17(19(22)23-11-24-20)18(26-27)13-3-7-15-12(9-13)4-8-16(25-15)29-14-5-6-14/h3-4,7-9,11,14,28H,5-6,10H2,1-2H3,(H2,22,23,24)
Definition date:2014-07-14
Last modified:2014-09-05
Release date:2014-08-27
Identifier:1-{4-amino-3-[2-(cyclopropyloxy)quinolin-6-yl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}-2-methylpropan-2-ol
WOP
WOP
Name:5-[[methyl-[[(1S)-2-oxidanylidene-1-phenyl-2-[(phenylmethyl)amino]ethyl]carbamoyl]amino]methyl]-1,3-benzodioxole-4-carboxylic acid
Formula:C26 H25 N3 O6
SMILES:O=C(NCc1ccccc1)C(c2ccccc2)NC(=O)N(C)Cc3ccc4OCOc4c3C(=O)O
InChi:InChI=1S/C26H25N3O6/c1-29(15-19-12-13-20-23(35-16-34-20)21(19)25(31)32)26(33)28-22(18-10-6-3-7-11-18)24(30)27-14-17-8-4-2-5-9-17/h2-13,22H,14-16H2,1H3,(H,27,30)(H,28,33)(H,31,32)/t22-/m0/s1
Definition date:2013-11-14
Last modified:2014-09-05
Release date:2013-11-27
Identifier:5-{[{[(1S)-2-(benzylamino)-2-oxo-1-phenylethyl]carbamoyl}(methyl)amino]methyl}-1,3-benzodioxole-4-carboxylic acid
UWU
UWU
Name:6-chloranyl-7-oxidanyl-4-phenyl-chromen-2-one
Formula:C15 H9 Cl O3
SMILES:Clc2c(O)cc1OC(=O)C=C(c1c2)c3ccccc3
InChi:InChI=1S/C15H9ClO3/c16-12-6-11-10(9-4-2-1-3-5-9)7-15(18)19-14(11)8-13(12)17/h1-8,17H
Definition date:2012-06-10
Last modified:2014-09-05
Release date:2013-01-18
Identifier:6-chloro-7-hydroxy-4-phenyl-2H-chromen-2-one
KRW
KRW
Name:2-{4-[1-(QUINOLIN-6-YLMETHYL)-1H-[1,2,3]TRIAZOLO[4,5-B]PYRAZIN-6-YL]-1H-PYRAZOL-1-YL}ETHANOL
Formula:C19 H16 N8 O
SMILES:OCCn5ncc(c1nc2c(nc1)nnn2Cc4cc3cccnc3cc4)c5
InChi:InChI=1S/C19H16N8O/c28-7-6-26-12-15(9-22-26)17-10-21-18-19(23-17)27(25-24-18)11-13-3-4-16-14(8-13)2-1-5-20-16/h1-5,8-10,12,28H,6-7,11H2
Definition date:2011-08-16
Last modified:2014-09-05
Identifier:2-{4-[1-(quinolin-6-ylmethyl)-1H-[1,2,3]triazolo[4,5-b]pyrazin-6-yl]-1H-pyrazol-1-yl}ethanol
JIL
JIL
Name:9-{5-S-[2-({[(3S)-7-nitro-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl}amino)ethyl]-5-thio-alpha-L-lyxofuranosyl}-9H-purin-6-amine
Formula:C22 H28 N8 O5 S
SMILES:[O-][N+](=O)c1ccc2c(c1)CNC(C2)CNCCSCC5OC(n4cnc3c(ncnc34)N)C(O)C5O
InChi:InChI=1S/C22H28N8O5S/c23-20-17-21(27-10-26-20)29(11-28-17)22-19(32)18(31)16(35-22)9-36-4-3-24-8-14-5-12-1-2-15(30(33)34)6-13(12)7-25-14/h1-2,6,10-11,14,16,18-19,22,24-25,31-32H,3-5,7-9H2,(H2,23,26,27)/t14-,16-,18+,19+,22+/m0/s1
Definition date:2013-09-10
Last modified:2014-09-05
Release date:2014-09-10
Identifier:9-{5-S-[2-({[(3S)-7-nitro-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl}amino)ethyl]-5-thio-alpha-L-lyxofuranosyl}-9H-purin-6-amine
78C
78C
Name:CYCLOPENTYL 2-OXO-4-PHENYLAZETIDINE-1-CARBOXYLATE
Formula:C15 H17 N O3
SMILES:O=C(OC1CCCC1)N3C(=O)CC3c2ccccc2
InChi:InChI=1S/C15H17NO3/c17-14-10-13(11-6-2-1-3-7-11)16(14)15(18)19-12-8-4-5-9-12/h1-3,6-7,12-13H,4-5,8-10H2/t13-/m0/s1
Definition date:2013-02-11
Last modified:2014-09-05
Release date:2013-05-22
Identifier:cyclopentyl (4S)-2-oxo-4-phenylazetidine-1-carboxylate
79O
79O
Name:8-bromo-2-(2-chlorophenyl)[1]benzofuro[3,2-d]pyrimidin-4(3H)-one
Formula:C16 H8 Br Cl N2 O2
SMILES:Clc4ccccc4C2=Nc1c3c(oc1C(=O)N2)ccc(Br)c3
InChi:InChI=1S/C16H8BrClN2O2/c17-8-5-6-12-10(7-8)13-14(22-12)16(21)20-15(19-13)9-3-1-2-4-11(9)18/h1-7H,(H,19,20,21)
Definition date:2012-03-05
Last modified:2014-09-05
Release date:2013-01-11
Identifier:8-bromo-2-(2-chlorophenyl)[1]benzofuro[3,2-d]pyrimidin-4(3H)-one
7CE
7CE
Name:N-(2-methoxyphenyl)-2-(1,3-oxazol-5-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine
Formula:C17 H14 N4 O2
SMILES:n1cc(oc1)c4nc3c(cnc(Nc2ccccc2OC)c3)c4
InChi:InChI=1S/C17H14N4O2/c1-22-15-5-3-2-4-12(15)21-17-7-13-11(8-19-17)6-14(20-13)16-9-18-10-23-16/h2-10,20H,1H3,(H,19,21)
Definition date:2013-09-05
Last modified:2014-09-05
Release date:2013-12-04
Identifier:N-(2-methoxyphenyl)-2-(1,3-oxazol-5-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine
7F3
7F3
Name:(1S)-4-fluoro-1-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-[2-(trifluoromethyl)pyridin-4-yl]-1H-isoindol-3-amine
Formula:C24 H14 F5 N5
SMILES:FC(F)(F)c1nccc(c1)C3(N=C(c2c(F)cccc23)N)c5ccc(F)c(c4cncnc4)c5
InChi:InChI=1S/C24H14F5N5/c25-18-5-4-14(8-16(18)13-10-31-12-32-11-13)23(15-6-7-33-20(9-15)24(27,28)29)17-2-1-3-19(26)21(17)22(30)34-23/h1-12H,(H2,30,34)/t23-/m0/s1
Definition date:2012-06-27
Last modified:2014-09-05
Release date:2012-10-12
Identifier:(1S)-4-fluoro-1-[4-fluoro-3-(pyrimidin-5-yl)phenyl]-1-[2-(trifluoromethyl)pyridin-4-yl]-1H-isoindol-3-amine
7FK
7FK
Name:15-Chloro-16,18-dihydroxy-2-methyl-3,4,7,8,9,10,11,12-octahydrobenz[c][1]azacyclohexadecine-1,13(2H,14H)-dione
Formula:C20 H26 Cl N O4
SMILES:O=C2c1c(O)cc(O)c(Cl)c1CC(=O)CCCCCCC=CCCN2C
InChi:InChI=1S/C20H26ClNO4/c1-22-11-9-7-5-3-2-4-6-8-10-14(23)12-15-18(20(22)26)16(24)13-17(25)19(15)21/h5,7,13,24-25H,2-4,6,8-12H2,1H3/b7-5+
Definition date:2013-11-08
Last modified:2014-09-05
Release date:2014-01-29
Identifier:(5E)-15-chloro-16,18-dihydroxy-2-methyl-3,4,7,8,9,10,11,12-octahydro-2-benzazacyclohexadecine-1,13(2H,14H)-dione
L5V
L5V
Name:2-chloranyl-6-(1H-1,2,4-triazol-3-yl)pyrazine
Formula:C6 H4 Cl N5
SMILES:Clc2nc(c1ncnn1)cnc2
InChi:InChI=1S/C6H4ClN5/c7-5-2-8-1-4(11-5)6-9-3-10-12-6/h1-3H,(H,9,10,12)
Definition date:2013-10-18
Last modified:2014-09-05
Release date:2014-06-18
Identifier:2-chloro-6-(1H-1,2,4-triazol-3-yl)pyrazine
L61
L61
Name:2-methylpropyl N-[(1R)-3-oxidanylidene-1-phenyl-propyl]carbamate
Formula:C14 H19 N O3
SMILES:O=C(OCC(C)C)NC(c1ccccc1)CC=O
InChi:InChI=1S/C14H19NO3/c1-11(2)10-18-14(17)15-13(8-9-16)12-6-4-3-5-7-12/h3-7,9,11,13H,8,10H2,1-2H3,(H,15,17)/t13-/m1/s1
Definition date:2013-02-11
Last modified:2014-09-05
Release date:2013-05-22
Identifier:2-methylpropyl [(1R)-3-oxo-1-phenylpropyl]carbamate
L62
L62
Name:cyclopentyl N-[(1R)-3-oxidanylidene-1-phenyl-propyl]carbamate
Formula:C15 H19 N O3
SMILES:O=C(OC1CCCC1)NC(c2ccccc2)CC=O
InChi:InChI=1S/C15H19NO3/c17-11-10-14(12-6-2-1-3-7-12)16-15(18)19-13-8-4-5-9-13/h1-3,6-7,11,13-14H,4-5,8-10H2,(H,16,18)/t14-/m1/s1
Definition date:2013-02-11
Last modified:2014-09-05
Release date:2013-05-22
Identifier:cyclopentyl [(1R)-3-oxo-1-phenylpropyl]carbamate
L6C
L6C
Name:phenyl N-[(1R)-3-oxidanylidene-1-phenyl-propyl]carbamate
Formula:C16 H15 N O3
SMILES:O=C(Oc1ccccc1)NC(c2ccccc2)CC=O
InChi:InChI=1S/C16H15NO3/c18-12-11-15(13-7-3-1-4-8-13)17-16(19)20-14-9-5-2-6-10-14/h1-10,12,15H,11H2,(H,17,19)/t15-/m1/s1
Definition date:2013-02-11
Last modified:2014-09-05
Release date:2013-05-22
Identifier:phenyl [(1R)-3-oxo-1-phenylpropyl]carbamate
K2Q
K2Q
Name:(1R,6R,10S)-6,10-dihydroxy-2-oxabicyclo[4.3.1]deca-4(Z),7-diene-8-carboxylic acid
Formula:C10 H12 O5
SMILES:O=C(O)C1=CC2(O)C=CCOC(C1)C2O
InChi:InChI=1S/C10H12O5/c11-8-7-4-6(9(12)13)5-10(8,14)2-1-3-15-7/h1-2,5,7-8,11,14H,3-4H2,(H,12,13)/t7-,8+,10-/m1/s1
Definition date:2013-06-02
Last modified:2014-09-05
Release date:2013-08-07
Identifier:(1R,6R,10S)-6,10-dihydroxy-2-oxabicyclo[4.3.1]deca-4,7-diene-8-carboxylic acid
K5Q
K5Q
Name:(2S)-6-[(E)-[(2E)-2-hydroxyimino-3H-inden-1-ylidene]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
Formula:C22 H19 N O7
SMILES:O=C(O)c2c(ccc1OC(COc12)CCC(=O)O)C=C4/c3ccccc3CC4=NO
InChi:InChI=1S/C22H19NO7/c24-19(25)8-6-14-11-29-21-18(30-14)7-5-13(20(21)22(26)27)9-16-15-4-2-1-3-12(15)10-17(16)23-28/h1-5,7,9,14,28H,6,8,10-11H2,(H,24,25)(H,26,27)/b16-9+,23-17+/t14-/m0/s1
Definition date:2013-11-25
Last modified:2014-09-05
Release date:2013-12-04
Identifier:(2S)-2-(2-carboxyethyl)-6-{(E)-[(2E)-2-(hydroxyimino)-2,3-dihydro-1H-inden-1-ylidene]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
88Q
88Q
Name:1,5:6,10-dianhydro-3,4,7,8-tetradeoxy-2,9-bis-C-(hydroxymethyl)-L-manno-decitol
Formula:C12 H22 O6
SMILES:OCC1(O)CCC(OC1)C2OCC(O)(CO)CC2
InChi:InChI=1S/C12H22O6/c13-5-11(15)3-1-9(17-7-11)10-2-4-12(16,6-14)8-18-10/h9-10,13-16H,1-8H2/t9-,10-,11-,12-/m0/s1
Definition date:2012-02-15
Last modified:2014-09-05
Release date:2013-03-06
Identifier:(2S,2'S,5S,5'S)-5,5'-bis(hydroxymethyl)octahydro-2H,2'H-2,2'-bipyran-5,5'-diol
K9S
K9S
Name:1-(1-BENZOTHIOPHEN-3-YL)METHANAMINE
Formula:C9 H9 N S
SMILES:s2c1ccccc1c(c2)CN
InChi:InChI=1S/C9H9NS/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6H,5,10H2
Definition date:2011-12-08
Last modified:2014-09-05
Identifier:1-(1-benzothiophen-3-yl)methanamine
9L9
9L9
Name:(2S)-2-[[4-[[2,4-bis(azanyl)-6-oxidanylidene-1H-pyrimidin-5-yl]carbamoylamino]phenyl]carbonylamino]pentanedioic acid
Formula:C17 H19 N7 O7
SMILES:O=C2C(NC(=O)Nc1ccc(C(=O)NC(C(=O)O)CCC(=O)O)cc1)=C(N=C(N)N2)N
InChi:InChI=1S/C17H19N7O7/c18-12-11(14(28)24-16(19)23-12)22-17(31)20-8-3-1-7(2-4-8)13(27)21-9(15(29)30)5-6-10(25)26/h1-4,9H,5-6H2,(H,21,27)(H,25,26)(H,29,30)(H2,20,22,31)(H5,18,19,23,24,28)/t9-/m0/s1
Definition date:2012-08-01
Last modified:2014-09-05
Identifier:N-(4-{[(2,4-diamino-6-oxo-1,6-dihydropyrimidin-5-yl)carbamoyl]amino}benzoyl)-L-glutamic acid
9LO
9LO
Name:4-[[2,4-bis(azanyl)-6-oxidanylidene-1H-pyrimidin-5-yl]carbamoylamino]benzoic acid
Formula:C12 H12 N6 O4
SMILES:O=C2C(NC(=O)Nc1ccc(C(=O)O)cc1)=C(N=C(N)N2)N
InChi:InChI=1S/C12H12N6O4/c13-8-7(9(19)18-11(14)17-8)16-12(22)15-6-3-1-5(2-4-6)10(20)21/h1-4H,(H,20,21)(H2,15,16,22)(H5,13,14,17,18,19)
Definition date:2012-08-13
Last modified:2014-09-05
Identifier:4-{[(2,4-diamino-6-oxo-1,6-dihydropyrimidin-5-yl)carbamoyl]amino}benzoic acid
9MQ
9MQ
Name:{Benzyl-[(S)-3-[((S)-1-carbamimidoyl-piperidin-3-ylmethyl)-carbamoyl]-2-(naphthalene-2-sulfonylamino)-propionyl]-amino}-acetic acid
Formula:C30 H36 N6 O6 S
SMILES:O=C(O)CN(C(=O)C(NS(=O)(=O)c2cc1ccccc1cc2)CC(=O)NCC3CCCN(C(=[N@H])N)C3)Cc4ccccc4
InChi:InChI=1S/C30H36N6O6S/c31-30(32)35-14-6-9-22(19-35)17-33-27(37)16-26(29(40)36(20-28(38)39)18-21-7-2-1-3-8-21)34-43(41,42)25-13-12-23-10-4-5-11-24(23)15-25/h1-5,7-8,10-13,15,22,26,34H,6,9,14,16-20H2,(H3,31,32)(H,33,37)(H,38,39)/t22-,26-/m0/s1
Definition date:2012-06-22
Last modified:2014-09-05
Identifier:N-{[(3S)-1-carbamimidoylpiperidin-3-yl]methyl}-N~2~-(naphthalen-2-ylsulfonyl)-L-asparaginyl-N-benzylglycine

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