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0O3

0O3
Name:	3-(hydroxymethyl)but-3-en-1-yl trihydrogen diphosphate
Formula:	C5 H12 O8 P2
SMILES:	O=P(O)(O)OP(=O)(OCCC(=C)CO)O
InChi:	InChI=1S/C5H12O8P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h6H,1-4H2,(H,10,11)(H2,7,8,9)
Definition date:	2012-03-29
Last modified:	2013-02-01
Release date:	2013-02-01
Identifier:	3-(hydroxymethyl)but-3-en-1-yl trihydrogen diphosphate

I43

I43
Name:	6-[3-hydroxy-2-(hydroxymethyl)prop-1-en-1-yl]-4-methoxy-1,5-dimethylpyrimidin-2(1H)-one
Formula:	C11 H16 N2 O4
SMILES:	O=C1N=C(OC)C(=C(/C=C(/CO)CO)N1C)C
InChi:	InChI=1S/C11H16N2O4/c1-7-9(4-8(5-14)6-15)13(2)11(16)12-10(7)17-3/h4,14-15H,5-6H2,1-3H3
Definition date:	2013-01-24
Last modified:	2013-02-01
Release date:	2013-02-01
Identifier:	6-[3-hydroxy-2-(hydroxymethyl)prop-1-en-1-yl]-4-methoxy-1,5-dimethylpyrimidin-2(1H)-one

I51

I51
Name:	6-[3-hydroxy-2-(hydroxymethyl)prop-1-en-1-yl]-5-methylpyrimidine-2,4(1H,3H)-dione
Formula:	C9 H12 N2 O4
SMILES:	O=C1NC(C=C(/CO)CO)=C(C(=O)N1)C
InChi:	InChI=1S/C9H12N2O4/c1-5-7(2-6(3-12)4-13)10-9(15)11-8(5)14/h2,12-13H,3-4H2,1H3,(H2,10,11,14,15)
Definition date:	2013-01-24
Last modified:	2013-02-01
Release date:	2013-02-01
Identifier:	6-[3-hydroxy-2-(hydroxymethyl)prop-1-en-1-yl]-5-methylpyrimidine-2,4(1H,3H)-dione

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

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

HOB

HOB
Name:	(3alpha,8alpha,14beta,17alpha)-cholest-5-en-3-yl {3-[(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)oxy]propyl}carbamate
Formula:	C36 H62 N O9 P
SMILES:	O=P(O)(O)OCC5OC(OCCCNC(=O)OC3CC2=CCC1C4CCC(C(C)CCCC(C)C)C4(C)CCC1C2(C)CC3)CC5O
InChi:	InChI=1S/C36H62NO9P/c1-23(2)8-6-9-24(3)28-12-13-29-27-11-10-25-20-26(14-16-35(25,4)30(27)15-17-36(28,29)5)45-34(39)37-18-7-19-43-33-21-31(38)32(46-33)22-44-47(40,41)42/h10,23-24,26-33,38H,6-9,11-22H2,1-5H3,(H,37,39)(H2,40,41,42)/t24-,26+,27+,28-,29+,30+,31+,32-,33-,35+,36-/m1/s1
Definition date:	2004-03-26
Last modified:	2012-12-21
Identifier:	(3alpha,8alpha,14beta,17alpha)-cholest-5-en-3-yl {3-[(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)oxy]propyl}carbamate

0SG

0SG
Name:	N-{(2S,3R,4E)-1-[(3,6-di-O-sulfo-beta-D-galactopyranosyl)oxy]-3-hydroxyoctadec-4-en-2-yl}dodecanamide
Formula:	C36 H69 N O14 S2
SMILES:	O=S(=O)(O)OCC1OC(OCC(NC(=O)CCCCCCCCCCC)C(O)/C=C/CCCCCCCCCCCCC)C(O)C(OS(=O)(=O)O)C1O
InChi:	InChI=1S/C36H69NO14S2/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-30(38)29(37-32(39)26-24-22-20-17-12-10-8-6-4-2)27-48-36-34(41)35(51-53(45,46)47)33(40)31(50-36)28-49-52(42,43)44/h23,25,29-31,33-36,38,40-41H,3-22,24,26-28H2,1-2H3,(H,37,39)(H,42,43,44)(H,45,46,47)/b25-23+/t29-,30+,31+,33-,34+,35-,36+/m0/s1
Definition date:	2012-05-22
Last modified:	2012-11-09
Release date:	2012-11-09
Identifier:	N-{(2S,3R,4E)-1-[(3,6-di-O-sulfo-beta-D-galactopyranosyl)oxy]-3-hydroxyoctadec-4-en-2-yl}dodecanamide

X35

X35
Name:	[4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](pyridin-3-yl)methanone
Formula:	C12 H12 N4 O S
SMILES:	O=C(c1sc(nc1N)NCC=C)c2cccnc2
InChi:	InChI=1S/C12H12N4OS/c1-2-5-15-12-16-11(13)10(18-12)9(17)8-4-3-6-14-7-8/h2-4,6-7H,1,5,13H2,(H,15,16)
Definition date:	2011-02-25
Last modified:	2012-10-26
Release date:	2012-10-26
Identifier:	[4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](pyridin-3-yl)methanone

Z31

Z31
Name:	[4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](naphthalen-2-yl)methanone
Formula:	C17 H15 N3 O S
SMILES:	O=C(c1sc(nc1N)NC/C=C)c3cc2ccccc2cc3
InChi:	InChI=1S/C17H15N3OS/c1-2-9-19-17-20-16(18)15(22-17)14(21)13-8-7-11-5-3-4-6-12(11)10-13/h2-8,10H,1,9,18H2,(H,19,20)
Definition date:	2011-03-25
Last modified:	2012-10-26
Release date:	2012-10-26
Identifier:	[4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](naphthalen-2-yl)methanone

Z60

Z60
Name:	[4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](5-chlorothiophen-2-yl)methanone
Formula:	C11 H10 Cl N3 O S2
SMILES:	Clc1sc(cc1)C(=O)c2sc(nc2N)NCC=C
InChi:	InChI=1S/C11H10ClN3OS2/c1-2-5-14-11-15-10(13)9(18-11)8(16)6-3-4-7(12)17-6/h2-4H,1,5,13H2,(H,14,15)
Definition date:	2011-05-13
Last modified:	2012-10-26
Release date:	2012-10-26
Identifier:	[4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](5-chlorothiophen-2-yl)methanone

Z62

Z62
Name:	[4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](3-nitrophenyl)methanone
Formula:	C13 H12 N4 O3 S
SMILES:	[O-][N+](=O)c1cccc(c1)C(=O)c2sc(nc2N)NCC=C
InChi:	InChI=1S/C13H12N4O3S/c1-2-6-15-13-16-12(14)11(21-13)10(18)8-4-3-5-9(7-8)17(19)20/h2-5,7H,1,6,14H2,(H,15,16)
Definition date:	2011-03-25
Last modified:	2012-10-26
Release date:	2012-10-26
Identifier:	[4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](3-nitrophenyl)methanone

Z63

Z63
Name:	[4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](pyridin-4-yl)methanone
Formula:	C12 H12 N4 O S
SMILES:	O=C(c1sc(nc1N)NCC=C)c2ccncc2
InChi:	InChI=1S/C12H12N4OS/c1-2-5-15-12-16-11(13)10(18-12)9(17)8-3-6-14-7-4-8/h2-4,6-7H,1,5,13H2,(H,15,16)
Definition date:	2011-03-25
Last modified:	2012-10-26
Release date:	2012-10-26
Identifier:	[4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](pyridin-4-yl)methanone

X02

X02
Name:	[4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](phenyl)methanone
Formula:	C13 H13 N3 O S
SMILES:	O=C(c1sc(nc1N)NC/C=C)c2ccccc2
InChi:	InChI=1S/C13H13N3OS/c1-2-8-15-13-16-12(14)11(18-13)10(17)9-6-4-3-5-7-9/h2-7H,1,8,14H2,(H,15,16)
Definition date:	2011-02-17
Last modified:	2012-10-26
Release date:	2012-10-26
Identifier:	[4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](phenyl)methanone

50Z

50Z
Name:	[4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](pyridin-2-yl)methanone
Formula:	C12 H12 N4 O S
SMILES:	O=C(c1sc(nc1N)NCC=C)c2ncccc2
InChi:	InChI=1S/C12H12N4OS/c1-2-6-15-12-16-11(13)10(18-12)9(17)8-5-3-4-7-14-8/h2-5,7H,1,6,13H2,(H,15,16)
Definition date:	2011-05-16
Last modified:	2012-10-26
Release date:	2012-10-26
Identifier:	[4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](pyridin-2-yl)methanone

0W0

0W0
Name:	(4R,5S,8Z)-8-(2-amino-1,3-thiazol-4-yl)-1-[3-(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)-1,2-oxazol-5-yl]-5-formyl-11,11-dimethyl-1,7-dioxo-4-(sulfoamino)-10-oxa-2,6,9-triazadodec-8-en-12-oic acid
Formula:	C22 H24 N8 O13 S2
SMILES:	O=C1C=C(N(O)C=C1O)c2noc(c2)C(=O)NCC(NS(=O)(=O)O)C(C=O)NC(=O)C(=NOC(C(=O)O)(C)C)/c3nc(sc3)N
InChi:	InChI=1S/C22H24N8O13S2/c1-22(2,20(36)37)43-28-17(12-8-44-21(23)26-12)19(35)25-11(7-31)10(29-45(39,40)41)5-24-18(34)16-3-9(27-42-16)13-4-14(32)15(33)6-30(13)38/h3-4,6-8,10-11,29,33,38H,5H2,1-2H3,(H2,23,26)(H,24,34)(H,25,35)(H,36,37)(H,39,40,41)/b28-17-/t10-,11-/m1/s1
Definition date:	2012-07-16
Last modified:	2012-10-12
Release date:	2012-10-12
Identifier:	(4R,5S,8Z)-8-(2-amino-1,3-thiazol-4-yl)-1-[3-(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)-1,2-oxazol-5-yl]-5-formyl-11,11-dimethyl-1,7-dioxo-4-(sulfoamino)-10-oxa-2,6,9-triazadodec-8-en-12-oic acid

10X

10X
Name:	(9Z)-11-{(2S,3S)-3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}undec-9-enoic acid
Formula:	C18 H30 O3
SMILES:	O=C(O)CCCCCCC/C=CCC1OC1CC=C/CC
InChi:	InChI=1S/C18H30O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h3,8,10-11,16-17H,2,4-7,9,12-15H2,1H3,(H,19,20)/b10-3-,11-8-/t16-,17-/m0/s1
Definition date:	2012-09-27
Last modified:	2012-10-12
Release date:	2012-10-12
Identifier:	(9Z)-11-{(2S,3S)-3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}undec-9-enoic acid

10Y

10Y
Name:	(9Z)-11-{(2R,3S)-3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}undec-9-enoic acid
Formula:	C18 H30 O3
SMILES:	O=C(O)CCCCCCC/C=CCC1OC1CC=C/CC
InChi:	InChI=1S/C18H30O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h3,8,10-11,16-17H,2,4-7,9,12-15H2,1H3,(H,19,20)/b10-3-,11-8-/t16-,17+/m0/s1
Definition date:	2012-09-27
Last modified:	2012-10-12
Release date:	2012-10-12
Identifier:	(9Z)-11-{(2R,3S)-3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}undec-9-enoic acid

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

0S1

0S1
Name:	N-((1R,2S)-2-allyl-4-oxocyclobutyl)-4-methylbenzenesulfonamide, bound form
Formula:	C14 H19 N O3 S
SMILES:	O=S(=O)(NC1C(CC=C)CC1O)c2ccc(cc2)C
InChi:	InChI=1S/C14H19NO3S/c1-3-4-11-9-13(16)14(11)15-19(17,18)12-7-5-10(2)6-8-12/h3,5-8,11,13-16H,1,4,9H2,2H3/t11-,13-,14+/m0/s1
Definition date:	2012-05-14
Last modified:	2012-08-24
Release date:	2012-08-24
Identifier:	N-[(1R,2S,4S)-2-hydroxy-4-(prop-2-en-1-yl)cyclobutyl]-4-methylbenzenesulfonamide

0WV

0WV
Name:	2-methyl-5-(prop-1-en-2-yl)phenol
Formula:	C10 H12 O
SMILES:	Oc1cc(C(=C)C)ccc1C
InChi:	InChI=1S/C10H12O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-6,11H,1H2,2-3H3
Definition date:	2012-08-08
Last modified:	2012-08-24
Release date:	2012-08-24
Identifier:	2-methyl-5-(prop-1-en-2-yl)phenol

0US

0US
Name:	N-{1-[cis-4-(hydroxymethyl)cyclohexyl]-5-(piperidin-1-ylmethyl)-1H-benzimidazol-2-yl}-3-(prop-2-en-1-ylsulfamoyl)benzamide
Formula:	C30 H39 N5 O4 S
SMILES:	O=S(=O)(NC/C=C)c1cccc(c1)C(=O)Nc2nc4cc(ccc4n2C3CCC(CO)CC3)CN5CCCCC5
InChi:	InChI=1S/C30H39N5O4S/c1-2-15-31-40(38,39)26-8-6-7-24(19-26)29(37)33-30-32-27-18-23(20-34-16-4-3-5-17-34)11-14-28(27)35(30)25-12-9-22(21-36)10-13-25/h2,6-8,11,14,18-19,22,25,31,36H,1,3-5,9-10,12-13,15-17,20-21H2,(H,32,33,37)/t22-,25+
Definition date:	2012-06-22
Last modified:	2012-07-06
Identifier:	N-{1-[cis-4-(hydroxymethyl)cyclohexyl]-5-(piperidin-1-ylmethyl)-1H-benzimidazol-2-yl}-3-(prop-2-en-1-ylsulfamoyl)benzamide

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