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QAP

QAP
Name:	2-phenylethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Formula:	C17 H16 O4
SMILES:	O=C(OCCc1ccccc1)C=Cc2cc(O)c(O)cc2
InChi:	InChI=1S/C17H16O4/c18-15-8-6-14(12-16(15)19)7-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-9,12,18-19H,10-11H2/b9-7+
Definition date:	2012-01-13
Last modified:	2013-02-08
Release date:	2013-02-08
Identifier:	2-phenylethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

J94

J94
Name:	(5S)-6,6-dimethyl-5-[(6R)-8-oxo-6,8-dihydrofuro[3,4-e][1,3]benzodioxol-6-yl]-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-6-ium
Formula:	C21 H20 N O6
SMILES:	O=C2OC(c3ccc1OCOc1c23)C5c4cc6OCOc6cc4CC[N+]5(C)C
InChi:	InChI=1S/C21H20NO6/c1-22(2)6-5-11-7-15-16(26-9-25-15)8-13(11)18(22)19-12-3-4-14-20(27-10-24-14)17(12)21(23)28-19/h3-4,7-8,18-19H,5-6,9-10H2,1-2H3/q+1/t18-,19+/m0/s1
Definition date:	2013-01-15
Last modified:	2013-02-01
Release date:	2013-02-01
Identifier:	(5S)-6,6-dimethyl-5-[(6R)-8-oxo-6,8-dihydrofuro[3,4-e][1,3]benzodioxol-6-yl]-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-6-ium

PVG

PVG
Name:	Phycoviolobilin, green light-absorbing form
Formula:	C33 H40 N4 O6
SMILES:	CCC1=C(C)C(=O)N[CH]1Cc2[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/h13,15,27,35H,7-12,14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13+,28-15-/t27-/m0/s1
Definition date:	2012-11-12
Last modified:	2013-01-25
Release date:	2013-01-25
Identifier:	3-[5-[[(2S)-3-ethyl-4-methyl-5-oxidanylidene-1,2-dihydropyrrol-2-yl]methyl]-2-[(Z)-[5-[(E)-(4-ethyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid

10D

10D
Name:	(2E)-4-fluoro-3-methylbut-2-en-1-yl trihydrogen diphosphate
Formula:	C5 H11 F O7 P2
SMILES:	O=P(O)(O)OP(=O)(OCC=C(/C)CF)O
InChi:	InChI=1S/C5H11FO7P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h2H,3-4H2,1H3,(H,10,11)(H2,7,8,9)/b5-2+
Definition date:	2012-09-19
Last modified:	2013-01-18
Release date:	2013-01-18
Identifier:	(2E)-4-fluoro-3-methylbut-2-en-1-yl trihydrogen diphosphate

G73

G73
Name:	(2E)-3-[4-({6-[(4-methoxyphenyl)amino]-7H-purin-2-yl}amino)-3,5-dimethylphenyl]prop-2-enenitrile
Formula:	C23 H21 N7 O
SMILES:	N#CC=Cc1cc(c(c(c1)C)Nc2nc(c3c(n2)ncn3)Nc4ccc(OC)cc4)C
InChi:	InChI=1S/C23H21N7O/c1-14-11-16(5-4-10-24)12-15(2)19(14)28-23-29-21-20(25-13-26-21)22(30-23)27-17-6-8-18(31-3)9-7-17/h4-9,11-13H,1-3H3,(H3,25,26,27,28,29,30)/b5-4+
Definition date:	2012-11-28
Last modified:	2013-01-11
Release date:	2013-01-11
Identifier:	(2E)-3-[4-({6-[(4-methoxyphenyl)amino]-7H-purin-2-yl}amino)-3,5-dimethylphenyl]prop-2-enenitrile

1BT

1BT
Name:	(2E)-3-(4-{[6-(1,3-benzothiazol-5-ylamino)-9H-purin-2-yl]amino}-3,5-dimethylphenyl)prop-2-enenitrile
Formula:	C23 H18 N8 S
SMILES:	N#CC=Cc1cc(c(c(c1)C)Nc3nc2c(ncn2)c(n3)Nc4cc5ncsc5cc4)C
InChi:	InChI=1S/C23H18N8S/c1-13-8-15(4-3-7-24)9-14(2)19(13)29-23-30-21-20(25-11-26-21)22(31-23)28-16-5-6-18-17(10-16)27-12-32-18/h3-6,8-12H,1-2H3,(H3,25,26,28,29,30,31)/b4-3+
Definition date:	2012-11-28
Last modified:	2013-01-11
Release date:	2013-01-11
Identifier:	(2E)-3-(4-{[6-(1,3-benzothiazol-5-ylamino)-9H-purin-2-yl]amino}-3,5-dimethylphenyl)prop-2-enenitrile

0U5

0U5
Name:	(2E)-3-{5-[(2,4-diamino-6-propylpyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(2-methylprop-1-en-1-yl)phthalazin-2(1H)-yl]prop-2-en-1-one
Formula:	C31 H36 N6 O3
SMILES:	O=C(C=Cc1cc(cc(OC)c1OC)Cc2c(nc(nc2N)N)CCC)N4N=Cc3ccccc3C4C=C(/C)C
InChi:	InChI=1S/C31H36N6O3/c1-6-9-25-24(30(32)36-31(33)35-25)16-20-15-21(29(40-5)27(17-20)39-4)12-13-28(38)37-26(14-19(2)3)23-11-8-7-10-22(23)18-34-37/h7-8,10-15,17-18,26H,6,9,16H2,1-5H3,(H4,32,33,35,36)/b13-12+/t26-/m0/s1
Definition date:	2012-06-13
Last modified:	2013-01-04
Release date:	2013-01-04
Identifier:	(2E)-3-{5-[(2,4-diamino-6-propylpyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(2-methylprop-1-en-1-yl)phthalazin-2(1H)-yl]prop-2-en-1-one

0U6

0U6
Name:	(2E)-3-{5-[(2,4-diamino-6-ethylpyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(2-methylprop-1-en-1-yl)phthalazin-2(1H)-yl]prop-2-en-1-one
Formula:	C30 H34 N6 O3
SMILES:	O=C(C=Cc1cc(cc(OC)c1OC)Cc2c(nc(nc2N)N)CC)N4N=Cc3ccccc3C4C=C(/C)C
InChi:	InChI=1S/C30H34N6O3/c1-6-24-23(29(31)35-30(32)34-24)15-19-14-20(28(39-5)26(16-19)38-4)11-12-27(37)36-25(13-18(2)3)22-10-8-7-9-21(22)17-33-36/h7-14,16-17,25H,6,15H2,1-5H3,(H4,31,32,34,35)/b12-11+/t25-/m0/s1
Definition date:	2012-06-13
Last modified:	2013-01-04
Release date:	2013-01-04
Identifier:	(2E)-3-{5-[(2,4-diamino-6-ethylpyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(2-methylprop-1-en-1-yl)phthalazin-2(1H)-yl]prop-2-en-1-one

10E

10E
Name:	(2E)-4-amino-3-methylbut-2-en-1-yl trihydrogen diphosphate
Formula:	C5 H13 N O7 P2
SMILES:	O=P(O)(O)OP(=O)(OCC=C(/C)CN)O
InChi:	InChI=1S/C5H13NO7P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h2H,3-4,6H2,1H3,(H,10,11)(H2,7,8,9)/b5-2+
Definition date:	2012-09-19
Last modified:	2013-01-04
Release date:	2013-01-04
Identifier:	(2E)-4-amino-3-methylbut-2-en-1-yl trihydrogen diphosphate

10G

10G
Name:	(2E)-3-methyl-4-sulfanylbut-2-en-1-yl trihydrogen diphosphate
Formula:	C5 H12 O7 P2 S
SMILES:	O=P(OP(=O)(OC/C=C(C)CS)O)(O)O
InChi:	InChI=1S/C5H12O7P2S/c1-5(4-15)2-3-11-14(9,10)12-13(6,7)8/h2,15H,3-4H2,1H3,(H,9,10)(H2,6,7,8)/b5-2+
Definition date:	2012-09-19
Last modified:	2013-01-04
Release date:	2013-01-04
Identifier:	(2E)-3-methyl-4-sulfanylbut-2-en-1-yl trihydrogen diphosphate

RJA

RJA
Name:	Ratjadone A, bound form
Formula:	C28 H44 O6
SMILES:	O=C(O)CCCC(O)/C=C/C(=CC(C)CC(=CC=CC(O)C1OC(/C=C/C)C(C(O)C1)C)C)C
InChi:	InChI=1S/C28H44O6/c1-6-9-26-22(5)25(31)18-27(34-26)24(30)12-7-10-19(2)16-21(4)17-20(3)14-15-23(29)11-8-13-28(32)33/h6-7,9-10,12,14-15,17,21-27,29-31H,8,11,13,16,18H2,1-5H3,(H,32,33)/b9-6+,12-7+,15-14+,19-10+,20-17-/t21-,22+,23-,24-,25-,26+,27-/m1/s1
Definition date:	2012-10-11
Last modified:	2013-01-04
Release date:	2013-01-04
Identifier:	(1S,5R)-1,5-anhydro-5-[(1R,2E,4E,7R,8Z,10E,12R)-15-carboxy-1,12-dihydroxy-5,7,9-trimethylpentadeca-2,4,8,10-tetraen-1-yl]-2,4-dideoxy-2-methyl-1-[(1E)-prop-1-en-1-yl]-D-threo-pentitol

1BV

1BV
Name:	(2R,6S,7E,10E,13aR,14aR,16aS)-2-{[7-methoxy-8-methyl-2-(propan-2-yloxy)quinolin-4-yl]oxy}-N-[(1-methylcyclopropyl)sulfonyl]-6-{[(1-methyl-1H-pyrazol-3-yl)carbonyl]amino}-5,16-dioxo-1,2,3,6,9,12,13,13a,14,15,16,16a-dodecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a(5H)-carboxamide
Formula:	C41 H51 N7 O9 S
SMILES:	O=C(NC2C=CCC=CCCC6CC6(C(=O)NS(=O)(=O)C1(C)CC1)NC(=O)C5N(C2=O)CC(Oc3c4ccc(OC)c(c4nc(OC(C)C)c3)C)C5)c7nn(cc7)C
InChi:	InChI=1S/C41H51N7O9S/c1-24(2)56-34-21-33(28-14-15-32(55-6)25(3)35(28)43-34)57-27-20-31-37(50)44-41(39(52)46-58(53,54)40(4)17-18-40)22-26(41)12-10-8-7-9-11-13-30(38(51)48(31)23-27)42-36(49)29-16-19-47(5)45-29/h7-8,11,13-16,19,21,24,26-27,30-31H,9-10,12,17-18,20,22-23H2,1-6H3,(H,42,49)(H,44,50)(H,46,52)/b8-7+,13-11+/t26-,27-,30+,31+,41-/m1/s1
Definition date:	2012-11-28
Last modified:	2012-12-28
Release date:	2012-12-28
Identifier:	(2R,6S,7E,10E,13aR,14aR,16aS)-2-{[7-methoxy-8-methyl-2-(propan-2-yloxy)quinolin-4-yl]oxy}-N-[(1-methylcyclopropyl)sulfonyl]-6-{[(1-methyl-1H-pyrazol-3-yl)carbonyl]amino}-5,16-dioxo-1,2,3,6,9,12,13,13a,14,15,16,16a-dodecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a(5H)-carboxamide

494

494
Name:	(2E)-3-(3-chloro-5-{4-chloro-2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile
Formula:	C21 H15 Cl2 N3 O4
SMILES:	N#CC=Cc3cc(Oc2ccc(Cl)cc2OCCN1C=CC(=O)NC1=O)cc(Cl)c3
InChi:	InChI=1S/C21H15Cl2N3O4/c22-15-3-4-18(30-17-11-14(2-1-6-24)10-16(23)12-17)19(13-15)29-9-8-26-7-5-20(27)25-21(26)28/h1-5,7,10-13H,8-9H2,(H,25,27,28)/b2-1+
Definition date:	2012-09-19
Last modified:	2012-11-30
Release date:	2012-11-30
Identifier:	(2E)-3-(3-chloro-5-{4-chloro-2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile

506

506
Name:	(2E)-3-(3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-5-fluorophenyl)prop-2-enenitrile
Formula:	C21 H15 F2 N3 O4
SMILES:	N#CC=Cc3cc(Oc2ccc(F)cc2OCCN1C=CC(=O)NC1=O)cc(F)c3
InChi:	InChI=1S/C21H15F2N3O4/c22-15-3-4-18(30-17-11-14(2-1-6-24)10-16(23)12-17)19(13-15)29-9-8-26-7-5-20(27)25-21(26)28/h1-5,7,10-13H,8-9H2,(H,25,27,28)/b2-1+
Definition date:	2012-09-19
Last modified:	2012-11-30
Release date:	2012-11-30
Identifier:	(2E)-3-(3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-5-fluorophenyl)prop-2-enenitrile

0MZ

0MZ
Name:	2-{(2Z,5S)-4-hydroxy-2-[(2E)-(2-hydroxybenzylidene)hydrazinylidene]-2,5-dihydro-1,3-thiazol-5-yl}-N-[3-(trifluoromethyl)phenyl]acetamide
Formula:	C19 H15 F3 N4 O3 S
SMILES:	O=C(Nc1cc(ccc1)C(F)(F)F)CC2SC(/N=C2O)=NN=Cc3ccccc3O
InChi:	InChI=1S/C19H15F3N4O3S/c20-19(21,22)12-5-3-6-13(8-12)24-16(28)9-15-17(29)25-18(30-15)26-23-10-11-4-1-2-7-14(11)27/h1-8,10,15,27H,9H2,(H,24,28)(H,25,26,29)/b23-10+/t15-/m0/s1
Definition date:	2012-03-09
Last modified:	2012-11-09
Release date:	2012-11-09
Identifier:	2-{(2Z,5S)-4-hydroxy-2-[(2E)-(2-hydroxybenzylidene)hydrazinylidene]-2,5-dihydro-1,3-thiazol-5-yl}-N-[3-(trifluoromethyl)phenyl]acetamide

HK0

HK0
Name:	3-(3-methoxy-4-nitrophenyl)-6-[2-(morpholin-4-yl)ethoxy]-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one
Formula:	C26 H26 N4 O6
SMILES:	[O-][N+](=O)c1ccc(cc1OC)c4ccc5C(=O)Nc3cccc(OCCN2CCOCC2)c3Nc5c4
InChi:	InChI=1S/C26H26N4O6/c1-34-24-16-18(6-8-22(24)30(32)33)17-5-7-19-21(15-17)27-25-20(28-26(19)31)3-2-4-23(25)36-14-11-29-9-12-35-13-10-29/h2-8,15-16,27H,9-14H2,1H3,(H,28,31)
Definition date:	2012-07-02
Last modified:	2012-09-28
Release date:	2012-09-28
Identifier:	3-(3-methoxy-4-nitrophenyl)-6-[2-(morpholin-4-yl)ethoxy]-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one

17N

17N
Name:	8-methoxyphenanthro[3,4-d][1,3]dioxole-5,6-dicarboxylic acid
Formula:	C18 H12 O7
SMILES:	O=C(O)c3c1c(cc4c(c1c2OCOc2c3)cccc4OC)C(=O)O
InChi:	InChI=1S/C18H12O7/c1-23-12-4-2-3-8-9(12)5-10(17(19)20)14-11(18(21)22)6-13-16(15(8)14)25-7-24-13/h2-6H,7H2,1H3,(H,19,20)(H,21,22)
Definition date:	2011-03-22
Last modified:	2012-09-21
Release date:	2012-09-21
Identifier:	8-methoxyphenanthro[3,4-d][1,3]dioxole-5,6-dicarboxylic acid

YZ6

YZ6
Name:	(E,2R,3R,4S,5R)-N-[(3R)-3-(furan-2-yl)-3-phenyl-propyl]-2-methoxy-8,8-dimethyl-3,4,5-tris(oxidanyl)non-6-enamide
Formula:	C25 H35 N O6
SMILES:	O=C(NCCC(c1occc1)c2ccccc2)C(OC)C(O)C(O)C(O)/C=C/C(C)(C)C
InChi:	InChI=1S/C25H35NO6/c1-25(2,3)14-12-19(27)21(28)22(29)23(31-4)24(30)26-15-13-18(20-11-8-16-32-20)17-9-6-5-7-10-17/h5-12,14,16,18-19,21-23,27-29H,13,15H2,1-4H3,(H,26,30)/b14-12+/t18-,19-,21+,22-,23-/m1/s1
Definition date:	2012-06-17
Last modified:	2012-09-14
Release date:	2012-09-14
Identifier:	(2R,3R,4S,5R,6E)-N-[(3R)-3-(furan-2-yl)-3-phenylpropyl]-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide (non-preferred name)

0JX

0JX
Name:	(3E)-4-hydroxybut-3-en-1-yl trihydrogen diphosphate
Formula:	C4 H10 O8 P2
SMILES:	O=P(O)(O)OP(=O)(OCCC=CO)O
InChi:	InChI=1S/C4H10O8P2/c5-3-1-2-4-11-14(9,10)12-13(6,7)8/h1,3,5H,2,4H2,(H,9,10)(H2,6,7,8)/b3-1+
Definition date:	2012-01-27
Last modified:	2012-08-31
Release date:	2012-08-31
Identifier:	(3E)-4-hydroxybut-3-en-1-yl trihydrogen diphosphate

0RZ

0RZ
Name:	(2E)-4-[(3-carbamoylphenyl)amino]-4-oxobut-2-enoic acid
Formula:	C11 H10 N2 O4
SMILES:	O=C(Nc1cc(ccc1)C(=O)N)C=CC(=O)O
InChi:	InChI=1S/C11H10N2O4/c12-11(17)7-2-1-3-8(6-7)13-9(14)4-5-10(15)16/h1-6H,(H2,12,17)(H,13,14)(H,15,16)/b5-4+
Definition date:	2012-05-11
Last modified:	2012-08-31
Release date:	2012-08-31
Identifier:	(2E)-4-[(3-carbamoylphenyl)amino]-4-oxobut-2-enoic acid

HK6

HK6
Name:	8-chloro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one
Formula:	C13 H9 Cl N2 O
SMILES:	Clc3cc1c(Nc2c(C(=O)N1)cccc2)cc3
InChi:	InChI=1S/C13H9ClN2O/c14-8-5-6-11-12(7-8)16-13(17)9-3-1-2-4-10(9)15-11/h1-7,15H,(H,16,17)
Definition date:	2012-07-02
Last modified:	2012-08-17
Identifier:	8-chloro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one

HK7

HK7
Name:	2-(11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-3-yl)benzamide
Formula:	C20 H15 N3 O2
SMILES:	O=C(N)c1ccccc1c4cc3Nc2c(cccc2)NC(=O)c3cc4
InChi:	InChI=1S/C20H15N3O2/c21-19(24)14-6-2-1-5-13(14)12-9-10-15-18(11-12)22-16-7-3-4-8-17(16)23-20(15)25/h1-11,22H,(H2,21,24)(H,23,25)
Definition date:	2012-07-02
Last modified:	2012-08-17
Identifier:	2-(11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-3-yl)benzamide

HK8

HK8
Name:	(3-chloro-11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-8-yl)acetic acid
Formula:	C15 H11 Cl N2 O3
SMILES:	O=C(O)Cc3cc1c(Nc2c(C(=O)N1)ccc(Cl)c2)cc3
InChi:	InChI=1S/C15H11ClN2O3/c16-9-2-3-10-12(7-9)17-11-4-1-8(6-14(19)20)5-13(11)18-15(10)21/h1-5,7,17H,6H2,(H,18,21)(H,19,20)
Definition date:	2012-07-02
Last modified:	2012-08-17
Identifier:	(3-chloro-11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-8-yl)acetic acid

HK9

HK9
Name:	2-methoxy-4-(11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-3-yl)benzoic acid
Formula:	C21 H16 N2 O4
SMILES:	O=C(O)c1ccc(cc1OC)c4cc3Nc2c(cccc2)NC(=O)c3cc4
InChi:	InChI=1S/C21H16N2O4/c1-27-19-11-13(7-9-15(19)21(25)26)12-6-8-14-18(10-12)22-16-4-2-3-5-17(16)23-20(14)24/h2-11,22H,1H3,(H,23,24)(H,25,26)
Definition date:	2012-07-02
Last modified:	2012-08-17
Identifier:	2-methoxy-4-(11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-3-yl)benzoic acid

0S0

0S0
Name:	4-[(E)-(6-hydroxy-2-oxo-1,2-dihydropyridin-3-yl)diazenyl]benzenesulfonamide
Formula:	C11 H10 N4 O4 S
SMILES:	O=C2C(/N=N/c1ccc(cc1)S(=O)(=O)N)=CC=C(O)N2
InChi:	InChI=1S/C11H10N4O4S/c12-20(18,19)8-3-1-7(2-4-8)14-15-9-5-6-10(16)13-11(9)17/h1-6H,(H2,12,18,19)(H2,13,16,17)/b15-14+
Definition date:	2012-05-14
Last modified:	2012-08-17
Identifier:	4-[(E)-(6-hydroxy-2-oxo-1,2-dihydropyridin-3-yl)diazenyl]benzenesulfonamide

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